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
Using device 0 (rank 0, local rank 0, 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     0.646505189906E+04    0.64651E+04   -0.51803E+05  1713   0.107E+03 
DAV:   2    -0.190476608293E+04   -0.83698E+04   -0.81086E+04  2070   0.272E+02 
DAV:   3    -0.269614487778E+04   -0.79138E+03   -0.78684E+03  2067   0.890E+01 
DAV:   4    -0.271348711858E+04   -0.17342E+02   -0.17292E+02  2049   0.141E+01 
DAV:   5    -0.271397457465E+04   -0.48746E+00   -0.48693E+00  2103   0.217E+00    0.114E+02
DAV:   6    -0.244581483686E+04    0.26816E+03   -0.93345E+02  1896   0.299E+01    0.555E+01
DAV:   7    -0.243275979564E+04    0.13055E+02   -0.54865E+01  2175   0.751E+00    0.248E+01
DAV:   8    -0.242915011933E+04    0.36097E+01   -0.90461E+00  2058   0.390E+00    0.972E+00
DAV:   9    -0.242866773751E+04    0.48238E+00   -0.19431E+00  2058   0.179E+00    0.192E+00
DAV:  10    -0.242875354844E+04   -0.85811E-01   -0.39285E-01  2103   0.783E-01    0.120E+00
DAV:  11    -0.242877272815E+04   -0.19180E-01   -0.66168E-02  2004   0.388E-01    0.706E-01
DAV:  12    -0.242878410545E+04   -0.11377E-01   -0.64948E-02  2229   0.363E-01    0.476E-01
DAV:  13    -0.242878378789E+04    0.31756E-03   -0.50846E-02  2139   0.224E-01    0.213E-01
DAV:  14    -0.242878285867E+04    0.92923E-03   -0.69680E-03  2076   0.133E-01    0.190E-01
DAV:  15    -0.242878198578E+04    0.87289E-03   -0.34283E-03  2112   0.948E-02    0.110E-01
DAV:  16    -0.242878142518E+04    0.56060E-03   -0.22536E-03  2373   0.746E-02    0.770E-02
DAV:  17    -0.242878099810E+04    0.42708E-03   -0.72862E-04  2067   0.674E-02    0.447E-02
DAV:  18    -0.242878101347E+04   -0.15363E-04   -0.76191E-04  2049   0.343E-02    0.286E-02
DAV:  19    -0.242878100256E+04    0.10906E-04   -0.56677E-05  2013   0.110E-02    0.200E-02
DAV:  20    -0.242878099539E+04    0.71737E-05   -0.23700E-05  1563   0.110E-02 
   1 F= -.24287810E+04 E0= -.24287894E+04  d E =-.242878E+04
 curvature:   0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
 trial: gam= 0.00000 g(F)=  0.236E+00 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.236E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242862282293E+04    0.15818E+00   -0.26037E+01  1704   0.613E+00    0.218E+00
DAV:   2    -0.242868113931E+04   -0.58316E-01   -0.95508E-01  2067   0.111E+00    0.965E-01
DAV:   3    -0.242865931859E+04    0.21821E-01   -0.55782E-02  2076   0.359E-01    0.564E-01
DAV:   4    -0.242864898153E+04    0.10337E-01   -0.33214E-02  2067   0.319E-01    0.285E-01
DAV:   5    -0.242864366265E+04    0.53189E-02   -0.19813E-02  2058   0.220E-01    0.283E-01
DAV:   6    -0.242864503534E+04   -0.13727E-02   -0.57335E-03  1914   0.819E-02    0.305E-01
DAV:   7    -0.242864502600E+04    0.93391E-05   -0.13250E-04  2067   0.139E-02    0.298E-01
DAV:   8    -0.242864760977E+04   -0.25838E-02   -0.45170E-03  2643   0.131E-01    0.233E-01
DAV:   9    -0.242865215376E+04   -0.45440E-02   -0.11289E-02  2085   0.173E-01    0.432E-01
DAV:  10    -0.242865521748E+04   -0.30637E-02   -0.44640E-03  2157   0.117E-01    0.552E-01
DAV:  11    -0.242866581703E+04   -0.10600E-01   -0.48363E-03  2868   0.257E-01    0.801E-01
DAV:  12    -0.242867594419E+04   -0.10127E-01   -0.15522E-02  2058   0.190E-01    0.103E+00
DAV:  13    -0.242866960049E+04    0.63437E-02   -0.44005E-03  2094   0.136E-01    0.103E+00
DAV:  14    -0.242866168425E+04    0.79162E-02   -0.42566E-03  2553   0.155E-01    0.877E-01
DAV:  15    -0.242865337553E+04    0.83087E-02   -0.10504E-02  2490   0.214E-01    0.615E-01
DAV:  16    -0.242864655432E+04    0.68212E-02   -0.92004E-03  2463   0.233E-01    0.412E-01
DAV:  17    -0.242864468697E+04    0.18674E-02   -0.72967E-03  2031   0.117E-01    0.359E-01
DAV:  18    -0.242864206839E+04    0.26186E-02   -0.67555E-04  3012   0.653E-02    0.403E-01
DAV:  19    -0.242864200698E+04    0.61414E-04   -0.59566E-04  1941   0.244E-02    0.382E-01
DAV:  20    -0.242864199328E+04    0.13695E-04   -0.70590E-06  1347   0.282E-03    0.381E-01
DAV:  21    -0.242864247675E+04   -0.48347E-03   -0.47357E-06  1464   0.100E-02    0.369E-01
DAV:  22    -0.242864173227E+04    0.74448E-03   -0.68586E-05  2004   0.190E-02    0.407E-01
DAV:  23    -0.242864193454E+04   -0.20227E-03   -0.17421E-05  1482   0.626E-03    0.400E-01
DAV:  24    -0.242864171681E+04    0.21773E-03   -0.59396E-06  1149   0.574E-03    0.407E-01
DAV:  25    -0.242864167894E+04    0.37866E-04   -0.60807E-06   987   0.264E-03    0.407E-01
DAV:  26    -0.242864129534E+04    0.38361E-03   -0.29131E-05  1752   0.120E-02    0.418E-01
DAV:  27    -0.242864187673E+04   -0.58140E-03   -0.31089E-05  1815   0.153E-02    0.394E-01
DAV:  28    -0.242864574111E+04   -0.38644E-02   -0.67725E-04  2742   0.107E-01    0.341E-01
DAV:  29    -0.242864723724E+04   -0.14961E-02   -0.16701E-03  2049   0.600E-02    0.357E-01
DAV:  30    -0.242864731794E+04   -0.80697E-04   -0.37057E-04  1914   0.203E-02    0.358E-01
DAV:  31    -0.242864707903E+04    0.23891E-03   -0.74795E-06  1419   0.893E-03    0.349E-01
DAV:  32    -0.242864668139E+04    0.39764E-03   -0.95564E-04  1923   0.325E-02    0.254E-01
DAV:  33    -0.242864806747E+04   -0.13861E-02   -0.12345E-04  2373   0.515E-02    0.218E-01
DAV:  34    -0.242864915677E+04   -0.10893E-02   -0.30124E-04  2256   0.444E-02    0.207E-01
DAV:  35    -0.242864837350E+04    0.78327E-03   -0.11084E-04  2130   0.342E-02    0.221E-01
DAV:  36    -0.242864950289E+04   -0.11294E-02    0.32438E-06  1923   0.459E-02    0.205E-01
DAV:  37    -0.242865026253E+04   -0.75964E-03   -0.39187E-04  2058   0.367E-02    0.203E-01
DAV:  38    -0.242865029370E+04   -0.31169E-04   -0.20090E-04  1923   0.143E-02    0.209E-01
DAV:  39    -0.242865012984E+04    0.16386E-03   -0.98784E-07  1338   0.721E-03    0.210E-01
DAV:  40    -0.242865105576E+04   -0.92592E-03   -0.91622E-05  2454   0.388E-02    0.212E-01
DAV:  41    -0.242865140051E+04   -0.34475E-03   -0.25280E-04  2022   0.190E-02    0.228E-01
DAV:  42    -0.242865132868E+04    0.71827E-04   -0.20777E-05  1419   0.592E-03    0.227E-01
DAV:  43    -0.242865126787E+04    0.60809E-04   -0.36970E-06   987   0.313E-03    0.226E-01
DAV:  44    -0.242865204432E+04   -0.77645E-03   -0.55112E-05  2229   0.281E-02    0.241E-01
DAV:  45    -0.242865174639E+04    0.29793E-03   -0.22771E-05  1644   0.106E-02    0.236E-01
DAV:  46    -0.242865220698E+04   -0.46059E-03   -0.65614E-05  2319   0.193E-02    0.251E-01
DAV:  47    -0.242865334036E+04   -0.11334E-02   -0.65538E-04  2193   0.437E-02    0.307E-01
DAV:  48    -0.242865340080E+04   -0.60438E-04   -0.17551E-04  1950   0.144E-02    0.314E-01
DAV:  49    -0.242865425670E+04   -0.85590E-03   -0.10451E-04  2301   0.264E-02    0.341E-01
DAV:  50    -0.242865485886E+04   -0.60216E-03   -0.15086E-04  2139   0.224E-02    0.359E-01
DAV:  51    -0.242865688238E+04   -0.20235E-02   -0.21071E-04  2553   0.601E-02    0.394E-01
DAV:  52    -0.242866068382E+04   -0.38014E-02   -0.20055E-03  2517   0.103E-01    0.511E-01
DAV:  53    -0.242866065409E+04    0.29732E-04   -0.14911E-03  1905   0.374E-02    0.558E-01
DAV:  54    -0.242866089286E+04   -0.23876E-03   -0.14365E-05  1653   0.736E-03    0.559E-01
DAV:  55    -0.242866091674E+04   -0.23884E-04   -0.19847E-05  1329   0.464E-03    0.567E-01
DAV:  56    -0.242866165563E+04   -0.73889E-03   -0.36561E-05  1887   0.190E-02    0.570E-01
DAV:  57    -0.242865466132E+04    0.69943E-02   -0.15168E-03  3012   0.168E-01    0.456E-01
DAV:  58    -0.242865573714E+04   -0.10758E-02   -0.20060E-03  2004   0.469E-02    0.388E-01
DAV:  59    -0.242865732872E+04   -0.15916E-02   -0.15506E-04  2418   0.527E-02    0.383E-01
DAV:  60    -0.242866084965E+04   -0.35209E-02   -0.88157E-04  2445   0.955E-02    0.423E-01
DAV:  61    -0.242866431432E+04   -0.34647E-02   -0.16352E-03  2346   0.896E-02    0.463E-01
DAV:  62    -0.242866605861E+04   -0.17443E-02   -0.11357E-03  2022   0.604E-02    0.476E-01
DAV:  63    -0.242866618998E+04   -0.13136E-03   -0.45249E-04  1923   0.217E-02    0.493E-01
DAV:  64    -0.242866622001E+04   -0.30031E-04   -0.57054E-06  1374   0.258E-03    0.494E-01
DAV:  65    -0.242866611338E+04    0.10663E-03   -0.16225E-05  1419   0.525E-03    0.501E-01
DAV:  66    -0.242866610447E+04    0.89083E-05   -0.30263E-06   987   0.179E-03 
   2 F= -.24286661E+04 E0= -.24286745E+04  d E =0.114891E+00
 trial-energy change:    0.114891  1 .order    0.121540   -0.235559    0.478638
 step:   0.3424(harm=  0.3298)  dis= 0.00673  next Energy= -2428.821590 (dE=-0.406E-01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242880419458E+04   -0.13808E+00   -0.11267E+01  1704   0.404E+00    0.150E+00
DAV:   2    -0.242882944518E+04   -0.25251E-01   -0.43579E-01  2067   0.756E-01    0.636E-01
DAV:   3    -0.242882200805E+04    0.74371E-02   -0.23147E-02  2085   0.221E-01    0.370E-01
DAV:   4    -0.242881939831E+04    0.26097E-02   -0.13965E-02  2049   0.176E-01    0.167E-01
DAV:   5    -0.242881902823E+04    0.37008E-03   -0.53737E-03  2058   0.928E-02    0.117E-01
DAV:   6    -0.242881885225E+04    0.17598E-03   -0.14223E-03  2085   0.549E-02    0.752E-02
DAV:   7    -0.242881876747E+04    0.84779E-04   -0.26626E-04  2049   0.266E-02    0.445E-02
DAV:   8    -0.242881869034E+04    0.77131E-04   -0.48054E-05  1842   0.244E-02    0.222E-02
DAV:   9    -0.242881865942E+04    0.30926E-04   -0.92378E-05  2112   0.225E-02    0.113E-02
DAV:  10    -0.242881865804E+04    0.13784E-05   -0.76571E-05  2058   0.131E-02 
   3 F= -.24288187E+04 E0= -.24288276E+04  d E =-.376627E-01
 curvature:  -0.16 expect dE=-0.631E-02 dE for cont linesearch -0.186E-03
 ZBRENT: interpolating
 opt :   0.3202  next Energy= -2428.818839 (dE=-0.378E-01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242881883047E+04   -0.17105E-03   -0.12903E-02  1770   0.137E-01    0.463E-02
DAV:   2    -0.242881885309E+04   -0.22622E-04   -0.47375E-04  2076   0.252E-02    0.224E-02
DAV:   3    -0.242881883973E+04    0.13360E-04   -0.31852E-05  1581   0.876E-03    0.139E-02
DAV:   4    -0.242881883315E+04    0.65775E-05   -0.23838E-05  1374   0.857E-03 
   4 F= -.24288188E+04 E0= -.24288277E+04  d E =-.378378E-01
 curvature:  -0.16 expect dE=-0.525E-02 dE for cont linesearch -0.332E-06
 trial: gam= 0.14209 g(F)=  0.328E-01 g(S)=  0.000E+00 ort =-0.699E-03 (trialstep = 0.864E+00)
 search vector abs. value=  0.373E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242882005040E+04   -0.12107E-02   -0.34332E+00  1704   0.222E+00    0.627E-01
DAV:   2    -0.242882692498E+04   -0.68746E-02   -0.10423E-01  2067   0.353E-01    0.311E-01
DAV:   3    -0.242882533327E+04    0.15917E-02   -0.90743E-03  2121   0.105E-01    0.183E-01
DAV:   4    -0.242882488802E+04    0.44526E-03   -0.33514E-03  2031   0.610E-02    0.102E-01
DAV:   5    -0.242882470711E+04    0.18091E-03   -0.96326E-04  2085   0.400E-02    0.371E-02
DAV:   6    -0.242882469508E+04    0.12026E-04   -0.26177E-04  2085   0.270E-02    0.238E-02
DAV:   7    -0.242882469006E+04    0.50192E-05   -0.92053E-05  2040   0.137E-02 
   5 F= -.24288247E+04 E0= -.24288340E+04  d E =-.585691E-02
 trial-energy change:   -0.005857  1 .order   -0.006005   -0.028229    0.016218
 step:   0.5447(harm=  0.5488)  dis= 0.00393  next Energy= -2428.827694 (dE=-0.886E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242882707921E+04   -0.23841E-02   -0.46949E-01  1704   0.822E-01    0.226E-01
DAV:   2    -0.242882798230E+04   -0.90309E-03   -0.13571E-02  2058   0.128E-01    0.112E-01
DAV:   3    -0.242882779452E+04    0.18778E-03   -0.12062E-03  2112   0.364E-02    0.689E-02
DAV:   4    -0.242882773279E+04    0.61733E-04   -0.45097E-04  2049   0.219E-02    0.386E-02
DAV:   5    -0.242882771139E+04    0.21404E-04   -0.14210E-04  2049   0.139E-02    0.132E-02
DAV:   6    -0.242882771199E+04   -0.60473E-06   -0.31522E-05  1644   0.833E-03 
   6 F= -.24288277E+04 E0= -.24288369E+04  d E =-.887884E-02
 curvature:  -0.31 expect dE=-0.669E-02 dE for cont linesearch -0.341E-07
 trial: gam= 0.64496 g(F)=  0.213E-01 g(S)=  0.000E+00 ort = 0.638E-04 (trialstep = 0.800E+00)
 search vector abs. value=  0.369E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883328850E+04   -0.55771E-02   -0.25653E+00  1704   0.194E+00    0.450E-01
DAV:   2    -0.242883772741E+04   -0.44389E-02   -0.67684E-02  2058   0.280E-01    0.235E-01
DAV:   3    -0.242883688463E+04    0.84278E-03   -0.61809E-03  2094   0.731E-02    0.140E-01
DAV:   4    -0.242883662495E+04    0.25968E-03   -0.15022E-03  2031   0.410E-02    0.811E-02
DAV:   5    -0.242883651655E+04    0.10840E-03   -0.67170E-04  2049   0.341E-02    0.261E-02
DAV:   6    -0.242883651503E+04    0.15235E-05   -0.17380E-04  2067   0.198E-02    0.183E-02
DAV:   7    -0.242883650948E+04    0.55462E-05   -0.50091E-05  1941   0.110E-02 
   7 F= -.24288365E+04 E0= -.24288463E+04  d E =-.879749E-02
 trial-energy change:   -0.008797  1 .order   -0.008813   -0.017102   -0.000524
 step:   0.8255(harm=  0.8255)  dis= 0.00489  next Energy= -2428.836534 (dE=-0.882E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883650862E+04    0.64043E-05   -0.25882E-03  1806   0.620E-02    0.184E-02
DAV:   2    -0.242883651041E+04   -0.17827E-05   -0.79567E-05  2049   0.106E-02 
   8 F= -.24288365E+04 E0= -.24288464E+04  d E =-.879842E-02
 curvature:  -0.71 expect dE=-0.141E-01 dE for cont linesearch -0.138E-07
 trial: gam= 0.92109 g(F)=  0.197E-01 g(S)=  0.000E+00 ort = 0.267E-04 (trialstep = 0.582E+00)
 search vector abs. value=  0.511E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883994703E+04   -0.34384E-02   -0.15804E+00  1704   0.150E+00    0.324E-01
DAV:   2    -0.242884286285E+04   -0.29158E-02   -0.37791E-02  2049   0.215E-01    0.166E-01
DAV:   3    -0.242884249192E+04    0.37093E-03   -0.10958E-03  2076   0.471E-02    0.103E-01
DAV:   4    -0.242884234920E+04    0.14272E-03   -0.10461E-03  2040   0.425E-02    0.539E-02
DAV:   5    -0.242884231765E+04    0.31553E-04   -0.49067E-04  2157   0.236E-02    0.317E-02
DAV:   6    -0.242884230416E+04    0.13488E-04   -0.99897E-05  2067   0.135E-02    0.192E-02
DAV:   7    -0.242884229262E+04    0.11541E-04   -0.31431E-05  1761   0.109E-02    0.102E-02
DAV:   8    -0.242884228497E+04    0.76483E-05   -0.13907E-05  1509   0.816E-03 
   9 F= -.24288423E+04 E0= -.24288530E+04  d E =-.577456E-02
 trial-energy change:   -0.005775  1 .order   -0.005825   -0.011496   -0.000155
 step:   0.5901(harm=  0.5898)  dis= 0.00605  next Energy= -2428.842286 (dE=-0.578E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884227518E+04    0.17440E-04   -0.32269E-04  1950   0.235E-02    0.678E-03
DAV:   2    -0.242884227283E+04    0.23521E-05   -0.25423E-05  1698   0.722E-03 
  10 F= -.24288423E+04 E0= -.24288532E+04  d E =-.576242E-02
 curvature:  -0.76 expect dE=-0.840E-02 dE for cont linesearch -0.673E-08
 trial: gam= 0.54631 g(F)=  0.110E-01 g(S)=  0.000E+00 ort =-0.212E-04 (trialstep = 0.584E+00)
 search vector abs. value=  0.262E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884497893E+04   -0.27038E-02   -0.83015E-01  1704   0.108E+00    0.230E-01
DAV:   2    -0.242884656911E+04   -0.15902E-02   -0.20022E-02  2058   0.154E-01    0.124E-01
DAV:   3    -0.242884637285E+04    0.19626E-03   -0.10788E-03  2103   0.361E-02    0.804E-02
DAV:   4    -0.242884631116E+04    0.61686E-04   -0.65723E-04  2058   0.253E-02    0.485E-02
DAV:   5    -0.242884628111E+04    0.30051E-04   -0.24882E-04  2058   0.177E-02    0.150E-02
DAV:   6    -0.242884628172E+04   -0.60812E-06   -0.46349E-05  1887   0.987E-03 
  11 F= -.24288463E+04 E0= -.24288569E+04  d E =-.400889E-02
 trial-energy change:   -0.004009  1 .order   -0.004010   -0.006418   -0.001602
 step:   0.7776(harm=  0.7776)  dis= 0.00617  next Energy= -2428.846549 (dE=-0.428E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884639619E+04   -0.11508E-03   -0.91892E-02  1716   0.359E-01    0.790E-02
DAV:   2    -0.242884657819E+04   -0.18200E-03   -0.22633E-03  2058   0.518E-02    0.407E-02
DAV:   3    -0.242884655492E+04    0.23263E-04   -0.10708E-04  2013   0.125E-02    0.263E-02
DAV:   4    -0.242884654652E+04    0.84008E-05   -0.73660E-05  1806   0.963E-03 
  12 F= -.24288465E+04 E0= -.24288569E+04  d E =-.427370E-02
 curvature:  -0.93 expect dE=-0.113E-01 dE for cont linesearch -0.735E-09
 trial: gam= 1.08979 g(F)=  0.122E-01 g(S)=  0.000E+00 ort =-0.456E-05 (trialstep = 0.377E+00)
 search vector abs. value=  0.433E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884901388E+04   -0.24590E-02   -0.57371E-01  1704   0.891E-01    0.199E-01
DAV:   2    -0.242885003901E+04   -0.10251E-02   -0.12569E-02  2031   0.120E-01    0.929E-02
DAV:   3    -0.242884992400E+04    0.11502E-03   -0.27992E-04  2076   0.236E-02    0.560E-02
DAV:   4    -0.242884988251E+04    0.41482E-04   -0.25010E-04  2040   0.239E-02    0.170E-02
DAV:   5    -0.242884988451E+04   -0.19995E-05   -0.72897E-05  1950   0.106E-02 
  13 F= -.24288499E+04 E0= -.24288604E+04  d E =-.333799E-02
 trial-energy change:   -0.003338  1 .order   -0.003343   -0.004584   -0.002102
 step:   0.6963(harm=  0.6963)  dis= 0.00509  next Energy= -2428.850780 (dE=-0.423E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885011234E+04   -0.22983E-03   -0.41187E-01  1704   0.756E-01    0.172E-01
DAV:   2    -0.242885086300E+04   -0.75066E-03   -0.91541E-03  2031   0.103E-01    0.785E-02
DAV:   3    -0.242885077830E+04    0.84701E-04   -0.19882E-04  2076   0.207E-02    0.471E-02
DAV:   4    -0.242885074685E+04    0.31452E-04   -0.19351E-04  2040   0.218E-02    0.148E-02
DAV:   5    -0.242885074737E+04   -0.52035E-06   -0.57355E-05  1923   0.102E-02 
  14 F= -.24288507E+04 E0= -.24288615E+04  d E =-.420085E-02
 curvature:  -1.24 expect dE=-0.119E-01 dE for cont linesearch -0.145E-06
 trial: gam= 0.79011 g(F)=  0.961E-02 g(S)=  0.000E+00 ort =-0.711E-04 (trialstep = 0.441E+00)
 search vector abs. value=  0.365E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885264785E+04   -0.19010E-02   -0.63296E-01  1704   0.940E-01    0.200E-01
DAV:   2    -0.242885379034E+04   -0.11425E-02   -0.14259E-02  2049   0.128E-01    0.100E-01
DAV:   3    -0.242885366819E+04    0.12214E-03   -0.47765E-04  2094   0.262E-02    0.633E-02
DAV:   4    -0.242885363587E+04    0.32322E-04   -0.45119E-04  2166   0.230E-02    0.409E-02
DAV:   5    -0.242885361422E+04    0.21649E-04   -0.22965E-04  2112   0.139E-02    0.151E-02
DAV:   6    -0.242885361229E+04    0.19260E-05   -0.31077E-05  1590   0.776E-03 
  15 F= -.24288536E+04 E0= -.24288649E+04  d E =-.286492E-02
 trial-energy change:   -0.002865  1 .order   -0.002882   -0.004213   -0.001551
 step:   0.6978(harm=  0.6978)  dis= 0.00553  next Energy= -2428.854082 (dE=-0.333E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885372863E+04   -0.11441E-03   -0.21535E-01  1704   0.549E-01    0.117E-01
DAV:   2    -0.242885412196E+04   -0.39333E-03   -0.48559E-03  2049   0.749E-02    0.578E-02
DAV:   3    -0.242885407839E+04    0.43569E-04   -0.15534E-04  2094   0.156E-02    0.367E-02
DAV:   4    -0.242885406391E+04    0.14480E-04   -0.16108E-04  2148   0.145E-02    0.243E-02
DAV:   5    -0.242885405219E+04    0.11725E-04   -0.85085E-05  1734   0.940E-03    0.974E-03
DAV:   6    -0.242885404837E+04    0.38160E-05   -0.14516E-05  1437   0.626E-03 
  16 F= -.24288540E+04 E0= -.24288660E+04  d E =-.330100E-02
 curvature:  -1.33 expect dE=-0.105E-01 dE for cont linesearch -0.326E-07
 trial: gam= 0.78836 g(F)=  0.784E-02 g(S)=  0.000E+00 ort = 0.299E-04 (trialstep = 0.492E+00)
 search vector abs. value=  0.306E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885569529E+04   -0.16431E-02   -0.58026E-01  1704   0.908E-01    0.206E-01
DAV:   2    -0.242885678175E+04   -0.10865E-02   -0.14386E-02  2049   0.127E-01    0.108E-01
DAV:   3    -0.242885665887E+04    0.12288E-03   -0.11622E-03  2130   0.298E-02    0.711E-02
DAV:   4    -0.242885660531E+04    0.53560E-04   -0.55186E-04  2112   0.206E-02    0.446E-02
DAV:   5    -0.242885658401E+04    0.21304E-04   -0.21924E-04  2031   0.169E-02    0.131E-02
DAV:   6    -0.242885658397E+04    0.32363E-07   -0.43536E-05  1788   0.877E-03 
  17 F= -.24288566E+04 E0= -.24288683E+04  d E =-.253560E-02
 trial-energy change:   -0.002536  1 .order   -0.002551   -0.003869   -0.001233
 step:   0.7225(harm=  0.7225)  dis= 0.00505  next Energy= -2428.856888 (dE=-0.284E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885665629E+04   -0.72285E-04   -0.12690E-01  1704   0.425E-01    0.991E-02
DAV:   2    -0.242885689291E+04   -0.23662E-03   -0.31587E-03  2049   0.597E-02    0.509E-02
DAV:   3    -0.242885686242E+04    0.30482E-04   -0.26823E-04  2184   0.151E-02    0.339E-02
DAV:   4    -0.242885684553E+04    0.16896E-04   -0.12986E-04  1689   0.110E-02    0.220E-02
DAV:   5    -0.242885683034E+04    0.15191E-04   -0.54391E-05  1887   0.125E-02    0.794E-03
DAV:   6    -0.242885682659E+04    0.37446E-05   -0.27855E-05  1743   0.794E-03 
  18 F= -.24288568E+04 E0= -.24288680E+04  d E =-.277822E-02
 curvature:  -1.41 expect dE=-0.104E-01 dE for cont linesearch -0.550E-06
 trial: gam= 0.96279 g(F)=  0.739E-02 g(S)=  0.000E+00 ort =-0.109E-03 (trialstep = 0.463E+00)
 search vector abs. value=  0.355E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885826208E+04   -0.14317E-02   -0.58686E-01  1704   0.911E-01    0.185E-01
DAV:   2    -0.242885936551E+04   -0.11034E-02   -0.13712E-02  2031   0.125E-01    0.102E-01
DAV:   3    -0.242885925994E+04    0.10558E-03   -0.78328E-04  2085   0.269E-02    0.682E-02
DAV:   4    -0.242885922076E+04    0.39177E-04   -0.50636E-04  2085   0.203E-02    0.432E-02
DAV:   5    -0.242885919879E+04    0.21968E-04   -0.20913E-04  2031   0.159E-02    0.128E-02
DAV:   6    -0.242885919768E+04    0.11093E-05   -0.35432E-05  1689   0.843E-03 
  19 F= -.24288592E+04 E0= -.24288711E+04  d E =-.237109E-02
 trial-energy change:   -0.002371  1 .order   -0.002381   -0.003376   -0.001385
 step:   0.7858(harm=  0.7858)  dis= 0.00557  next Energy= -2428.859689 (dE=-0.286E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885919253E+04    0.62632E-05   -0.28415E-01  1704   0.634E-01    0.132E-01
DAV:   2    -0.242885971365E+04   -0.52112E-03   -0.67526E-03  2031   0.885E-02    0.722E-02
DAV:   3    -0.242885964378E+04    0.69873E-04   -0.44846E-04  2103   0.218E-02    0.504E-02
DAV:   4    -0.242885959595E+04    0.47824E-04   -0.27815E-04  2166   0.180E-02    0.331E-02
DAV:   5    -0.242885951533E+04    0.80623E-04   -0.97766E-05  2022   0.220E-02    0.210E-02
DAV:   6    -0.242885951929E+04   -0.39603E-05   -0.73172E-05  1896   0.861E-03 
  20 F= -.24288595E+04 E0= -.24288732E+04  d E =-.269270E-02
 curvature:  -1.92 expect dE=-0.134E-01 dE for cont linesearch -0.554E-05
 trial: gam= 0.96253 g(F)=  0.700E-02 g(S)=  0.000E+00 ort =-0.321E-03 (trialstep = 0.477E+00)
 search vector abs. value=  0.393E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886040504E+04   -0.88971E-03   -0.70026E-01  1704   0.990E-01    0.206E-01
DAV:   2    -0.242886169504E+04   -0.12900E-02   -0.16682E-02  2022   0.139E-01    0.115E-01
DAV:   3    -0.242886151938E+04    0.17566E-03   -0.11063E-03  2121   0.339E-02    0.829E-02
DAV:   4    -0.242886136543E+04    0.15395E-03   -0.77139E-04  2265   0.292E-02    0.595E-02
DAV:   5    -0.242886101448E+04    0.35095E-03   -0.24960E-04  2274   0.387E-02    0.578E-02
DAV:   6    -0.242886130743E+04   -0.29295E-03   -0.14642E-04  2310   0.329E-02    0.390E-02
DAV:   7    -0.242886147305E+04   -0.16562E-03   -0.28189E-04  2328   0.338E-02    0.294E-02
DAV:   8    -0.242886160994E+04   -0.13689E-03   -0.24613E-04  2346   0.373E-02    0.261E-02
DAV:   9    -0.242886169303E+04   -0.83087E-04   -0.15370E-04  2139   0.325E-02    0.234E-02
DAV:  10    -0.242886173943E+04   -0.46405E-04   -0.16304E-04  2031   0.201E-02    0.328E-02
DAV:  11    -0.242886174167E+04   -0.22363E-05   -0.19694E-05  1338   0.424E-03 
  21 F= -.24288617E+04 E0= -.24288737E+04  d E =-.222238E-02
 trial-energy change:   -0.002222  1 .order   -0.002047   -0.003192   -0.000901
 step:   0.5965(harm=  0.6650)  dis= 0.00413  next Energy= -2428.861857 (dE=-0.234E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886181742E+04   -0.77988E-04   -0.43657E-02  1716   0.247E-01    0.655E-02
DAV:   2    -0.242886186492E+04   -0.47495E-04   -0.11946E-03  2031   0.399E-02    0.366E-02
DAV:   3    -0.242886184472E+04    0.20203E-04   -0.21429E-04  2031   0.154E-02    0.278E-02
DAV:   4    -0.242886182319E+04    0.21525E-04   -0.72946E-05  1644   0.102E-02    0.178E-02
DAV:   5    -0.242886178401E+04    0.39178E-04   -0.27204E-05  1734   0.136E-02    0.158E-02
DAV:   6    -0.242886178452E+04   -0.50564E-06   -0.30955E-05  1734   0.536E-03 
  22 F= -.24288618E+04 E0= -.24288750E+04  d E =-.226523E-02
 curvature:  -1.69 expect dE=-0.880E-02 dE for cont linesearch -0.248E-04
 trial: gam= 0.57169 g(F)=  0.519E-02 g(S)=  0.000E+00 ort = 0.759E-03 (trialstep = 0.501E+00)
 search vector abs. value=  0.189E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886303721E+04   -0.12532E-02   -0.41197E-01  1704   0.756E-01    0.175E-01
DAV:   2    -0.242886376176E+04   -0.72454E-03   -0.96471E-03  2040   0.106E-01    0.855E-02
DAV:   3    -0.242886361222E+04    0.14954E-03   -0.44869E-04  2076   0.272E-02    0.606E-02
DAV:   4    -0.242886347052E+04    0.14169E-03   -0.46890E-04  2355   0.282E-02    0.502E-02
DAV:   5    -0.242886325858E+04    0.21195E-03   -0.20690E-04  2139   0.274E-02    0.475E-02
DAV:   6    -0.242886352529E+04   -0.26671E-03   -0.14977E-04  2409   0.370E-02    0.331E-02
DAV:   7    -0.242886364641E+04   -0.12113E-03   -0.29994E-04  2256   0.314E-02    0.263E-02
DAV:   8    -0.242886375764E+04   -0.11123E-03   -0.18386E-04  2382   0.371E-02    0.214E-02
DAV:   9    -0.242886385439E+04   -0.96754E-04   -0.16374E-04  2274   0.421E-02    0.206E-02
DAV:  10    -0.242886394221E+04   -0.87816E-04   -0.35340E-04  2013   0.315E-02    0.367E-02
DAV:  11    -0.242886395177E+04   -0.95625E-05   -0.66096E-05  1923   0.776E-03 
  23 F= -.24288640E+04 E0= -.24288751E+04  d E =-.216726E-02
 trial-energy change:   -0.002167  1 .order   -0.001948   -0.002820   -0.001076
 step:   0.6568(harm=  0.8105)  dis= 0.00301  next Energy= -2428.864126 (dE=-0.234E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886411664E+04   -0.17443E-03   -0.39709E-02  1716   0.235E-01    0.716E-02
DAV:   2    -0.242886412969E+04   -0.13046E-04   -0.11672E-03  2049   0.413E-02    0.373E-02
DAV:   3    -0.242886410219E+04    0.27501E-04   -0.25768E-04  2040   0.178E-02    0.278E-02
DAV:   4    -0.242886407798E+04    0.24207E-04   -0.84054E-05  1734   0.105E-02    0.184E-02
DAV:   5    -0.242886403882E+04    0.39165E-04   -0.29898E-05  1707   0.127E-02    0.152E-02
DAV:   6    -0.242886401553E+04    0.23290E-04   -0.40622E-05  1941   0.106E-02    0.145E-02
DAV:   7    -0.242886402059E+04   -0.50624E-05   -0.13711E-05  1266   0.384E-03 
  24 F= -.24288640E+04 E0= -.24288768E+04  d E =-.223607E-02
 curvature:  -1.03 expect dE=-0.436E-02 dE for cont linesearch -0.507E-04
 ZBRENT: increasing intervall
 opt :   0.9681  next Energy= -2428.863954 (dE=-0.217E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886372013E+04    0.29540E-03   -0.15895E-01  1704   0.469E-01    0.111E-01
DAV:   2    -0.242886397607E+04   -0.25594E-03   -0.37111E-03  2040   0.667E-02    0.537E-02
DAV:   3    -0.242886389580E+04    0.80265E-04   -0.18193E-04  2058   0.202E-02    0.388E-02
DAV:   4    -0.242886380790E+04    0.87898E-04   -0.17776E-04  2166   0.217E-02    0.325E-02
DAV:   5    -0.242886371015E+04    0.97752E-04   -0.10021E-04  2049   0.193E-02    0.307E-02
DAV:   6    -0.242886384510E+04   -0.13495E-03   -0.77633E-05  2247   0.254E-02    0.266E-02
DAV:   7    -0.242886392780E+04   -0.82703E-04   -0.15631E-04  2283   0.259E-02    0.220E-02
DAV:   8    -0.242886404558E+04   -0.11777E-03   -0.15696E-04  2427   0.474E-02    0.166E-02
DAV:   9    -0.242886421631E+04   -0.17074E-03   -0.52077E-04  2454   0.641E-02    0.277E-02
DAV:  10    -0.242886426873E+04   -0.52413E-04   -0.60256E-04  1914   0.234E-02    0.513E-02
DAV:  11    -0.242886427239E+04   -0.36605E-05   -0.67325E-06  1419   0.335E-03 
  25 F= -.24288643E+04 E0= -.24288750E+04  d E =-.248787E-02
 curvature:   1.34 expect dE= 0.145E-01 dE for cont linesearch  0.974E-04
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   0.7976  next Energy= -2428.864089 (dE=-0.230E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886428112E+04   -0.12392E-04   -0.47675E-02  1704   0.257E-01    0.822E-02
DAV:   2    -0.242886426785E+04    0.13268E-04   -0.13102E-03  2067   0.466E-02    0.414E-02
DAV:   3    -0.242886423418E+04    0.33675E-04   -0.31964E-04  2040   0.237E-02    0.270E-02
DAV:   4    -0.242886420997E+04    0.24210E-04   -0.81586E-05  1761   0.108E-02    0.188E-02
DAV:   5    -0.242886417859E+04    0.31380E-04   -0.39669E-05  1608   0.104E-02    0.150E-02
DAV:   6    -0.242886413973E+04    0.38858E-04   -0.27795E-05  1734   0.149E-02    0.139E-02
DAV:   7    -0.242886415823E+04   -0.18507E-04   -0.22208E-05  1734   0.733E-03    0.134E-02
DAV:   8    -0.242886416847E+04   -0.10231E-04   -0.29116E-06  1329   0.466E-03    0.129E-02
DAV:   9    -0.242886432955E+04   -0.16109E-03   -0.39098E-04  2643   0.588E-02    0.484E-02
DAV:  10    -0.242886453041E+04   -0.20086E-03   -0.71945E-04  2058   0.462E-02    0.777E-02
DAV:  11    -0.242886443814E+04    0.92273E-04   -0.23949E-04  2067   0.271E-02    0.882E-02
DAV:  12    -0.242886439814E+04    0.40003E-04   -0.73636E-05  1941   0.102E-02    0.759E-02
DAV:  13    -0.242886440723E+04   -0.90910E-05   -0.92507E-06  1068   0.372E-03 
  26 F= -.24288644E+04 E0= -.24288751E+04  d E =-.262271E-02
 curvature:  -0.94 expect dE=-0.680E-02 dE for cont linesearch -0.305E-07
 trial: gam= 1.54861 g(F)=  0.723E-02 g(S)=  0.000E+00 ort = 0.248E-04 (trialstep = 0.201E+00)
 search vector abs. value=  0.527E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886522607E+04   -0.82794E-03   -0.18654E-01  1704   0.508E-01    0.131E-01
DAV:   2    -0.242886540454E+04   -0.17847E-03   -0.48223E-03  2058   0.823E-02    0.621E-02
DAV:   3    -0.242886532743E+04    0.77110E-04   -0.59448E-04  2040   0.312E-02    0.416E-02
DAV:   4    -0.242886525575E+04    0.71680E-04   -0.17358E-04  2184   0.181E-02    0.313E-02
DAV:   5    -0.242886515770E+04    0.98057E-04   -0.10227E-04  1941   0.194E-02    0.274E-02
DAV:   6    -0.242886510858E+04    0.49116E-04   -0.81068E-05  2004   0.138E-02    0.268E-02
DAV:   7    -0.242886513956E+04   -0.30978E-04   -0.19720E-05  1581   0.682E-03    0.281E-02
DAV:   8    -0.242886533267E+04   -0.19312E-03   -0.12795E-04  2409   0.464E-02    0.330E-02
DAV:   9    -0.242886560702E+04   -0.27434E-03   -0.58242E-04  2337   0.725E-02    0.506E-02
DAV:  10    -0.242886550659E+04    0.10042E-03   -0.43212E-04  2031   0.368E-02    0.493E-02
DAV:  11    -0.242886540303E+04    0.10356E-03   -0.12331E-04  2148   0.259E-02    0.436E-02
DAV:  12    -0.242886522631E+04    0.17673E-03   -0.24171E-04  2571   0.462E-02    0.443E-02
DAV:  13    -0.242886559578E+04   -0.36947E-03   -0.38600E-04  2652   0.955E-02    0.367E-02
DAV:  14    -0.242886565707E+04   -0.61290E-04   -0.47630E-04  1941   0.153E-02    0.481E-02
DAV:  15    -0.242886559811E+04    0.58961E-04   -0.71491E-06  1464   0.119E-02    0.482E-02
DAV:  16    -0.242886393941E+04    0.16587E-02   -0.18597E-03  2868   0.209E-01    0.117E-01
DAV:  17    -0.242886492847E+04   -0.98906E-03   -0.16536E-03  2040   0.743E-02    0.723E-02
DAV:  18    -0.242886525906E+04   -0.33059E-03   -0.58924E-04  2814   0.774E-02    0.345E-02
DAV:  19    -0.242886546943E+04   -0.21037E-03   -0.69578E-04  2121   0.486E-02    0.294E-02
DAV:  20    -0.242886552027E+04   -0.50838E-04   -0.24929E-04  1923   0.162E-02    0.307E-02
DAV:  21    -0.242886553544E+04   -0.15171E-04   -0.43905E-06  1392   0.397E-03    0.302E-02
DAV:  22    -0.242886574365E+04   -0.20821E-03   -0.77493E-05  2283   0.440E-02    0.364E-02
DAV:  23    -0.242886592598E+04   -0.18233E-03   -0.24885E-04  2139   0.315E-02    0.457E-02
DAV:  24    -0.242886606201E+04   -0.13602E-03   -0.20530E-04  2094   0.227E-02    0.604E-02
DAV:  25    -0.242886608236E+04   -0.20350E-04   -0.45339E-05  1689   0.697E-03    0.655E-02
DAV:  26    -0.242886606722E+04    0.15131E-04   -0.85526E-07  1005   0.222E-03    0.650E-02
DAV:  27    -0.242886606712E+04    0.10112E-06   -0.10253E-06   978   0.110E-03 
  27 F= -.24288661E+04 E0= -.24288758E+04  d E =-.165990E-02
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.001660  1 .order   -0.001292   -0.001463   -0.001121
 step:   0.8050(harm=  0.8602)  dis= 0.00570  next Energy= -2428.867534 (dE=-0.313E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886452948E+04    0.15377E-02   -0.16791E+00  1704   0.152E+00    0.330E-01
DAV:   2    -0.242886710238E+04   -0.25729E-02   -0.36912E-02  2031   0.213E-01    0.164E-01
DAV:   3    -0.242886658512E+04    0.51726E-03   -0.19064E-03  2049   0.636E-02    0.104E-01
DAV:   4    -0.242886601024E+04    0.57488E-03   -0.36829E-04  2130   0.562E-02    0.601E-02
DAV:   5    -0.242886549187E+04    0.51837E-03   -0.66638E-04  2274   0.588E-02    0.641E-02
DAV:   6    -0.242886593439E+04   -0.44252E-03   -0.50446E-04  2076   0.397E-02    0.695E-02
DAV:   7    -0.242886651952E+04   -0.58513E-03   -0.83419E-04  2634   0.749E-02    0.689E-02
DAV:   8    -0.242886664911E+04   -0.12959E-03   -0.71416E-04  1959   0.245E-02    0.837E-02
DAV:   9    -0.242886676411E+04   -0.11500E-03   -0.82146E-06  1536   0.131E-02    0.809E-02
DAV:  10    -0.242886611045E+04    0.65366E-03   -0.12211E-04  2283   0.672E-02    0.989E-02
DAV:  11    -0.242886714066E+04   -0.10302E-02   -0.15539E-04  2463   0.111E-01    0.705E-02
DAV:  12    -0.242887643443E+04   -0.92938E-02   -0.96815E-03  2616   0.433E-01    0.216E-01
DAV:  13    -0.242887125845E+04    0.51760E-02   -0.57196E-03  2121   0.197E-01    0.150E-01
DAV:  14    -0.242886965892E+04    0.15995E-02   -0.13661E-03  2436   0.833E-02    0.123E-01
DAV:  15    -0.242886796757E+04    0.16914E-02   -0.94062E-04  2508   0.102E-01    0.919E-02
DAV:  16    -0.242886666351E+04    0.13041E-02   -0.16016E-03  2382   0.119E-01    0.728E-02
DAV:  17    -0.242886577973E+04    0.88378E-03   -0.19166E-03  2328   0.109E-01    0.809E-02
DAV:  18    -0.242886591647E+04   -0.13674E-03   -0.14981E-03  1932   0.377E-02    0.756E-02
DAV:  19    -0.242886604998E+04   -0.13351E-03   -0.18274E-05  1635   0.140E-02    0.717E-02
DAV:  20    -0.242886595180E+04    0.98177E-04   -0.10081E-05  1482   0.108E-02    0.744E-02
DAV:  21    -0.242886630377E+04   -0.35198E-03   -0.33448E-05  2112   0.381E-02    0.658E-02
DAV:  22    -0.242886680356E+04   -0.49978E-03   -0.30383E-04  2301   0.618E-02    0.646E-02
DAV:  23    -0.242886693077E+04   -0.12721E-03   -0.48542E-04  1977   0.213E-02    0.619E-02
DAV:  24    -0.242886680014E+04    0.13063E-03   -0.23369E-05  1824   0.148E-02    0.603E-02
DAV:  25    -0.242886651499E+04    0.28515E-03   -0.70072E-05  2076   0.317E-02    0.590E-02
DAV:  26    -0.242886597312E+04    0.54187E-03   -0.25116E-04  2283   0.576E-02    0.669E-02
DAV:  27    -0.242886548871E+04    0.48441E-03   -0.61575E-04  2193   0.514E-02    0.849E-02
DAV:  28    -0.242886563511E+04   -0.14640E-03   -0.35626E-04  1941   0.200E-02    0.737E-02
DAV:  29    -0.242886566576E+04   -0.30647E-04   -0.94407E-06  1473   0.410E-03    0.733E-02
DAV:  30    -0.242886574785E+04   -0.82094E-04   -0.31047E-06  1401   0.794E-03    0.712E-02
DAV:  31    -0.242886588850E+04   -0.14065E-03   -0.23570E-05  1761   0.156E-02    0.670E-02
DAV:  32    -0.242886563236E+04    0.25614E-03   -0.62069E-05  2076   0.239E-02    0.771E-02
DAV:  33    -0.242886558314E+04    0.49221E-04   -0.40914E-05  1887   0.631E-03    0.816E-02
DAV:  34    -0.242886547050E+04    0.11264E-03   -0.17170E-06  1437   0.103E-02    0.852E-02
DAV:  35    -0.242886534633E+04    0.12417E-03   -0.64880E-05  1914   0.154E-02    0.863E-02
DAV:  36    -0.242886540663E+04   -0.60295E-04   -0.29788E-05  1761   0.698E-03    0.835E-02
DAV:  37    -0.242886543793E+04   -0.31297E-04   -0.50551E-06  1167   0.268E-03    0.828E-02
DAV:  38    -0.242886529739E+04    0.14054E-03   -0.15972E-06  1464   0.130E-02    0.899E-02
DAV:  39    -0.242886526838E+04    0.29010E-04   -0.35215E-05  1797   0.629E-03    0.934E-02
DAV:  40    -0.242886528237E+04   -0.13991E-04   -0.25797E-06   969   0.253E-03    0.923E-02
DAV:  41    -0.242886522327E+04    0.59102E-04   -0.34904E-07  1176   0.522E-03    0.963E-02
DAV:  42    -0.242886526881E+04   -0.45549E-04   -0.21286E-07  1050   0.444E-03    0.927E-02
DAV:  43    -0.242886541232E+04   -0.14351E-03   -0.11545E-05  1563   0.132E-02    0.864E-02
DAV:  44    -0.242886608223E+04   -0.66991E-03   -0.35329E-04  2679   0.759E-02    0.607E-02
DAV:  45    -0.242886634623E+04   -0.26400E-03   -0.80371E-04  2004   0.335E-02    0.606E-02
DAV:  46    -0.242886644607E+04   -0.99841E-04   -0.11450E-04  2067   0.155E-02    0.609E-02
DAV:  47    -0.242886645520E+04   -0.91263E-05   -0.23002E-05  1563   0.511E-03 
  28 F= -.24288665E+04 E0= -.24288782E+04  d E =-.204797E-02
 curvature:  -3.09 expect dE=-0.342E-01 dE for cont linesearch -0.183E-03
 ZBRENT: interpolating
 opt :   0.6598  next Energy= -2428.866583 (dE=-0.218E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886658667E+04   -0.14060E-03   -0.96959E-02  1704   0.367E-01    0.962E-02
DAV:   2    -0.242886650165E+04    0.85016E-04   -0.22828E-03  1995   0.601E-02    0.662E-02
DAV:   3    -0.242886629202E+04    0.20963E-03   -0.54809E-04  2031   0.349E-02    0.553E-02
DAV:   4    -0.242886606126E+04    0.23077E-03   -0.23114E-04  2292   0.315E-02    0.479E-02
DAV:   5    -0.242886584913E+04    0.21212E-03   -0.14482E-04  2031   0.259E-02    0.496E-02
DAV:   6    -0.242886641268E+04   -0.56355E-03   -0.28068E-04  2481   0.665E-02    0.459E-02
DAV:   7    -0.242886691291E+04   -0.50023E-03   -0.10269E-03  2337   0.734E-02    0.510E-02
DAV:   8    -0.242886766621E+04   -0.75330E-03   -0.10045E-03  2382   0.857E-02    0.733E-02
DAV:   9    -0.242886529139E+04    0.23748E-02   -0.31127E-03  2463   0.230E-01    0.109E-01
DAV:  10    -0.242886126022E+04    0.40312E-02   -0.75949E-03  2436   0.190E-01    0.247E-01
DAV:  11    -0.242886462993E+04   -0.33697E-02   -0.38765E-03  2121   0.122E-01    0.978E-02
DAV:  12    -0.242886541999E+04   -0.79006E-03   -0.97047E-04  2292   0.507E-02    0.732E-02
DAV:  13    -0.242886558621E+04   -0.16622E-03   -0.21163E-04  2004   0.172E-02    0.682E-02
DAV:  14    -0.242886622334E+04   -0.63713E-03   -0.91050E-05  2337   0.665E-02    0.621E-02
DAV:  15    -0.242886678787E+04   -0.56453E-03   -0.62985E-04  2283   0.700E-02    0.894E-02
DAV:  16    -0.242886684484E+04   -0.56970E-04   -0.66992E-04  1923   0.226E-02    0.719E-02
DAV:  17    -0.242886676849E+04    0.76350E-04   -0.52121E-06  1428   0.947E-03    0.691E-02
DAV:  18    -0.242886638893E+04    0.37956E-03   -0.66166E-05  2184   0.438E-02    0.600E-02
DAV:  19    -0.242886615839E+04    0.23054E-03   -0.29500E-04  2166   0.330E-02    0.586E-02
DAV:  20    -0.242886626915E+04   -0.11075E-03   -0.17608E-04  1968   0.157E-02    0.684E-02
DAV:  21    -0.242886628133E+04   -0.12186E-04   -0.60074E-06  1338   0.270E-03    0.679E-02
DAV:  22    -0.242886631091E+04   -0.29581E-04   -0.11733E-06  1221   0.370E-03    0.680E-02
DAV:  23    -0.242886629054E+04    0.20374E-04   -0.11071E-06   978   0.263E-03    0.677E-02
DAV:  24    -0.242886627203E+04    0.18504E-04   -0.51963E-06  1185   0.383E-03    0.729E-02
DAV:  25    -0.242886634677E+04   -0.74734E-04   -0.59945E-06  1464   0.925E-03    0.822E-02
DAV:  26    -0.242886639478E+04   -0.48010E-04   -0.98682E-06  1473   0.899E-03    0.833E-02
DAV:  27    -0.242886639122E+04    0.35606E-05   -0.11262E-05  1077   0.336E-03 
  29 F= -.24288664E+04 E0= -.24288788E+04  d E =-.198399E-02
 curvature:  -2.17 expect dE=-0.191E-01 dE for cont linesearch -0.102E-04
 trial: gam= 0.99640 g(F)=  0.880E-02 g(S)=  0.000E+00 ort =-0.499E-03 (trialstep = 0.257E+00)
 search vector abs. value=  0.601E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886748899E+04   -0.10942E-02   -0.32185E-01  1704   0.669E-01    0.154E-01
DAV:   2    -0.242886788808E+04   -0.39909E-03   -0.71689E-03  2022   0.937E-02    0.854E-02
DAV:   3    -0.242886760300E+04    0.28508E-03   -0.31080E-04  2130   0.362E-02    0.622E-02
DAV:   4    -0.242886715314E+04    0.44986E-03   -0.32387E-04  2310   0.473E-02    0.684E-02
DAV:   5    -0.242886716570E+04   -0.12562E-04   -0.34763E-04  1932   0.187E-02    0.685E-02
DAV:   6    -0.242886715010E+04    0.15606E-04   -0.32870E-06  1338   0.213E-03    0.678E-02
DAV:   7    -0.242886731429E+04   -0.16419E-03   -0.16981E-04  1968   0.139E-02    0.852E-02
DAV:   8    -0.242886826244E+04   -0.94815E-03   -0.12097E-03  2031   0.418E-02    0.205E-01
DAV:   9    -0.242886977836E+04   -0.15159E-02   -0.98644E-04  2067   0.745E-02    0.360E-01
DAV:  10    -0.242888094203E+04   -0.11164E-01   -0.16120E-02  2049   0.261E-01    0.950E-01
DAV:  11    -0.242887065519E+04    0.10287E-01   -0.13973E-02  2076   0.220E-01    0.420E-01
DAV:  12    -0.242887008506E+04    0.57013E-03   -0.13999E-03  2031   0.335E-02    0.375E-01
DAV:  13    -0.242886891405E+04    0.11710E-02   -0.50202E-04  2265   0.546E-02    0.265E-01
DAV:  14    -0.242886730731E+04    0.16067E-02   -0.21730E-03  2040   0.868E-02    0.960E-02
DAV:  15    -0.242886646376E+04    0.84355E-03   -0.14342E-03  2112   0.633E-02    0.116E-01
DAV:  16    -0.242886678948E+04   -0.32572E-03   -0.54715E-04  1950   0.291E-02    0.975E-02
DAV:  17    -0.242886706977E+04   -0.28029E-03   -0.40472E-05  1878   0.202E-02    0.931E-02
DAV:  18    -0.242886744703E+04   -0.37726E-03   -0.13717E-04  2094   0.300E-02    0.110E-01
DAV:  19    -0.242886768956E+04   -0.24253E-03   -0.13495E-04  2067   0.236E-02    0.124E-01
DAV:  20    -0.242886777556E+04   -0.86001E-04   -0.85866E-05  1995   0.122E-02    0.119E-01
DAV:  21    -0.242886777128E+04    0.42729E-05   -0.88850E-06  1113   0.290E-03 
  30 F= -.24288678E+04 E0= -.24288812E+04  d E =-.138007E-02
 trial-energy change:   -0.001380  1 .order   -0.001673   -0.002131   -0.001215
 step:   0.5970(harm=  0.5970)  dis= 0.00379  next Energy= -2428.868869 (dE=-0.248E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886763235E+04    0.14320E-03   -0.56552E-01  1704   0.886E-01    0.212E-01
DAV:   2    -0.242886852200E+04   -0.88964E-03   -0.12916E-02  2004   0.122E-01    0.106E-01
DAV:   3    -0.242886819985E+04    0.32215E-03   -0.33497E-04  2139   0.371E-02    0.723E-02
DAV:   4    -0.242886763100E+04    0.56885E-03   -0.47053E-04  2355   0.556E-02    0.807E-02
DAV:   5    -0.242886771061E+04   -0.79615E-04   -0.42720E-04  1914   0.206E-02    0.805E-02
DAV:   6    -0.242886766194E+04    0.48677E-04   -0.36055E-05  1896   0.707E-03    0.769E-02
DAV:   7    -0.242886853804E+04   -0.87610E-03   -0.22215E-03  2652   0.918E-02    0.128E-01
DAV:   8    -0.242886871745E+04   -0.17941E-03   -0.99133E-04  1950   0.326E-02    0.168E-01
DAV:   9    -0.242886879762E+04   -0.80175E-04   -0.65972E-05  2130   0.211E-02    0.149E-01
DAV:  10    -0.242886908082E+04   -0.28319E-03   -0.25545E-04  2283   0.491E-02    0.143E-01
DAV:  11    -0.242886923626E+04   -0.15544E-03   -0.41249E-04  2022   0.242E-02    0.160E-01
DAV:  12    -0.242886919616E+04    0.40100E-04   -0.45118E-05  1887   0.859E-03    0.167E-01
DAV:  13    -0.242886923858E+04   -0.42419E-04   -0.56201E-07  1221   0.530E-03    0.168E-01
DAV:  14    -0.242886929168E+04   -0.53102E-04   -0.35532E-06  1356   0.692E-03    0.170E-01
DAV:  15    -0.242886900855E+04    0.28313E-03   -0.31882E-05  2022   0.370E-02    0.166E-01
DAV:  16    -0.242886872657E+04    0.28198E-03   -0.25903E-04  2292   0.394E-02    0.163E-01
DAV:  17    -0.242886824705E+04    0.47952E-03   -0.29363E-04  2400   0.595E-02    0.167E-01
DAV:  18    -0.242886836225E+04   -0.11520E-03   -0.47507E-04  1923   0.216E-02    0.134E-01
DAV:  19    -0.242886852151E+04   -0.15926E-03   -0.18732E-05  1743   0.210E-02    0.128E-01
DAV:  20    -0.242886883938E+04   -0.31787E-03   -0.16264E-04  2463   0.546E-02    0.112E-01
DAV:  21    -0.242886901447E+04   -0.17509E-03   -0.31696E-04  2058   0.387E-02    0.905E-02
DAV:  22    -0.242886915173E+04   -0.13726E-03   -0.24001E-04  2229   0.262E-02    0.956E-02
DAV:  23    -0.242886931255E+04   -0.16083E-03   -0.34244E-05  2013   0.246E-02    0.102E-01
DAV:  24    -0.242886948892E+04   -0.17637E-03   -0.89394E-05  2058   0.264E-02    0.107E-01
DAV:  25    -0.242886969723E+04   -0.20831E-03   -0.10374E-04  2301   0.280E-02    0.116E-01
DAV:  26    -0.242886961737E+04    0.79864E-04   -0.10949E-04  1986   0.136E-02    0.125E-01
DAV:  27    -0.242886960400E+04    0.13365E-04   -0.70011E-06  1212   0.263E-03    0.123E-01
DAV:  28    -0.242886961300E+04   -0.89933E-05   -0.12130E-06   969   0.159E-03 
  31 F= -.24288696E+04 E0= -.24288796E+04  d E =-.322178E-02
 curvature:  -2.16 expect dE=-0.177E-01 dE for cont linesearch -0.412E-05
 trial: gam= 0.92819 g(F)=  0.818E-02 g(S)=  0.000E+00 ort =-0.338E-03 (trialstep = 0.325E+00)
 search vector abs. value=  0.593E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242887073796E+04   -0.11340E-02   -0.48253E-01  1704   0.823E-01    0.204E-01
DAV:   2    -0.242887112533E+04   -0.38738E-03   -0.11867E-02  2040   0.131E-01    0.117E-01
DAV:   3    -0.242887091560E+04    0.20973E-03   -0.21845E-03  2031   0.542E-02    0.802E-02
DAV:   4    -0.242887074747E+04    0.16814E-03   -0.74178E-04  2256   0.305E-02    0.535E-02
DAV:   5    -0.242887050838E+04    0.23909E-03   -0.31624E-04  2031   0.313E-02    0.384E-02
DAV:   6    -0.242887027985E+04    0.22853E-03   -0.21822E-04  2220   0.363E-02    0.385E-02
DAV:   7    -0.242887064694E+04   -0.36708E-03   -0.21996E-04  2445   0.547E-02    0.363E-02
DAV:   8    -0.242887109420E+04   -0.44727E-03   -0.68717E-04  2454   0.743E-02    0.463E-02
DAV:   9    -0.242887077501E+04    0.31919E-03   -0.31440E-04  2229   0.522E-02    0.514E-02
DAV:  10    -0.242886993481E+04    0.84020E-03   -0.11270E-03  2958   0.113E-01    0.649E-02
DAV:  11    -0.242887233434E+04   -0.23995E-02   -0.26533E-03  3057   0.305E-01    0.918E-02
DAV:  12    -0.242887128280E+04    0.10515E-02   -0.10930E-03  2418   0.124E-01    0.840E-02
DAV:  13    -0.242887094958E+04    0.33322E-03   -0.48368E-04  2499   0.527E-02    0.693E-02
DAV:  14    -0.242886993238E+04    0.10172E-02   -0.12416E-03  3066   0.140E-01    0.745E-02
DAV:  15    -0.242886312739E+04    0.68050E-02   -0.59203E-03  2580   0.266E-01    0.330E-01
DAV:  16    -0.242886459997E+04   -0.14726E-02   -0.76538E-03  1923   0.772E-02    0.274E-01
DAV:  17    -0.242886452697E+04    0.73004E-04   -0.14092E-04  2103   0.117E-02    0.275E-01
DAV:  18    -0.242886449728E+04    0.29684E-04   -0.34324E-06  1230   0.208E-03    0.276E-01
DAV:  19    -0.242886447354E+04    0.23747E-04   -0.69797E-07  1086   0.112E-03    0.277E-01
DAV:  20    -0.242886475331E+04   -0.27977E-03   -0.13116E-05  1383   0.620E-03    0.273E-01
DAV:  21    -0.242886431915E+04    0.43417E-03   -0.22143E-05  1464   0.125E-02    0.287E-01
DAV:  22    -0.242886361507E+04    0.70408E-03   -0.72198E-05  1842   0.161E-02    0.302E-01
DAV:  23    -0.242886383889E+04   -0.22382E-03   -0.23118E-05  1527   0.729E-03    0.294E-01
DAV:  24    -0.242886374633E+04    0.92560E-04   -0.32470E-06   978   0.323E-03    0.297E-01
DAV:  25    -0.242886359971E+04    0.14662E-03   -0.24071E-05  1509   0.564E-03    0.300E-01
DAV:  26    -0.242886091956E+04    0.26801E-02   -0.79314E-04  2373   0.544E-02    0.343E-01
DAV:  27    -0.242886335089E+04   -0.24313E-02   -0.10581E-03  2319   0.579E-02    0.303E-01
DAV:  28    -0.242886366597E+04   -0.31508E-03   -0.47943E-04  2004   0.219E-02    0.305E-01
DAV:  29    -0.242886413977E+04   -0.47380E-03   -0.42472E-05  1698   0.129E-02    0.295E-01
DAV:  30    -0.242886445120E+04   -0.31144E-03   -0.46740E-05  1923   0.989E-03    0.290E-01
DAV:  31    -0.242886456254E+04   -0.11134E-03   -0.64238E-06  1131   0.361E-03    0.288E-01
DAV:  32    -0.242886445596E+04    0.10659E-03   -0.16507E-06   969   0.295E-03    0.291E-01
DAV:  33    -0.242886419665E+04    0.25930E-03   -0.64032E-06  1329   0.584E-03    0.299E-01
DAV:  34    -0.242886689607E+04   -0.26994E-02   -0.79346E-04  2400   0.722E-02    0.191E-01
DAV:  35    -0.242886755334E+04   -0.65727E-03   -0.52433E-04  1995   0.244E-02    0.175E-01
DAV:  36    -0.242886749449E+04    0.58852E-04   -0.81346E-05  1869   0.948E-03    0.186E-01
DAV:  37    -0.242886712378E+04    0.37071E-03   -0.10671E-05  1455   0.127E-02    0.204E-01
DAV:  38    -0.242886869558E+04   -0.15718E-02   -0.45565E-04  2643   0.719E-02    0.140E-01
DAV:  39    -0.242886891847E+04   -0.22289E-03   -0.83854E-04  1941   0.260E-02    0.177E-01
DAV:  40    -0.242886923628E+04   -0.31780E-03   -0.38979E-05  1995   0.181E-02    0.172E-01
DAV:  41    -0.242886925728E+04   -0.21003E-04   -0.50244E-05  1833   0.686E-03    0.179E-01
DAV:  42    -0.242886914578E+04    0.11150E-03   -0.27507E-06  1266   0.675E-03    0.180E-01
DAV:  43    -0.242886812249E+04    0.10233E-02   -0.24461E-04  2544   0.513E-02    0.211E-01
DAV:  44    -0.242886774706E+04    0.37543E-03   -0.29858E-04  2022   0.218E-02    0.225E-01
DAV:  45    -0.242886774870E+04   -0.16390E-05   -0.39307E-05  1671   0.658E-03 
  32 F= -.24288677E+04 E0= -.24288896E+04  d E =0.186430E-02
 trial-energy change:    0.001864  1 .order   -0.001781   -0.002556   -0.001006
 step:   0.5355(harm=  0.5355)  dis= 0.00357  next Energy= -2428.871720 (dE=-0.211E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886777835E+04   -0.31291E-04   -0.20287E-01  1704   0.534E-01    0.252E-01
DAV:   2    -0.242886287946E+04    0.48989E-02   -0.10591E-02  2400   0.162E-01    0.317E-01
DAV:   3    -0.242886556658E+04   -0.26871E-02   -0.31261E-03  2022   0.651E-02    0.286E-01
DAV:   4    -0.242886936025E+04   -0.37937E-02   -0.11941E-02  2886   0.172E-01    0.182E-01
DAV:   5    -0.242887114861E+04   -0.17884E-02   -0.57573E-03  2058   0.119E-01    0.198E-01
DAV:   6    -0.242887192658E+04   -0.77798E-03   -0.16848E-03  2058   0.643E-02    0.220E-01
DAV:   7    -0.242887204421E+04   -0.11762E-03   -0.35254E-04  2013   0.207E-02    0.234E-01
DAV:   8    -0.242887190785E+04    0.13636E-03   -0.81438E-05  2112   0.214E-02    0.258E-01
DAV:   9    -0.242887225225E+04   -0.34440E-03   -0.51181E-04  2364   0.943E-02    0.178E-01
DAV:  10    -0.242887265941E+04   -0.40716E-03   -0.17027E-03  2292   0.976E-02    0.150E-01
DAV:  11    -0.242887368160E+04   -0.10222E-02   -0.15625E-03  2193   0.877E-02    0.172E-01
DAV:  12    -0.242887332642E+04    0.35518E-03   -0.90980E-04  1995   0.391E-02    0.191E-01
DAV:  13    -0.242887451334E+04   -0.11869E-02   -0.12682E-04  2499   0.680E-02    0.221E-01
DAV:  14    -0.242887132581E+04    0.31875E-02   -0.20599E-03  3003   0.216E-01    0.125E-01
DAV:  15    -0.242886985558E+04    0.14702E-02   -0.70258E-03  2391   0.181E-01    0.126E-01
DAV:  16    -0.242886455378E+04    0.53018E-02   -0.58816E-03  2481   0.213E-01    0.301E-01
DAV:  17    -0.242885913502E+04    0.54188E-02   -0.12068E-02  2049   0.164E-01    0.352E-01
DAV:  18    -0.242885366791E+04    0.54671E-02   -0.13378E-02  2850   0.127E-01    0.404E-01
DAV:  19    -0.242885384079E+04   -0.17288E-03   -0.17842E-03  1959   0.418E-02    0.396E-01
DAV:  20    -0.242885390645E+04   -0.65663E-04   -0.39941E-05  1860   0.674E-03    0.393E-01
DAV:  21    -0.242885368837E+04    0.21808E-03   -0.55493E-05  1374   0.680E-03    0.401E-01
DAV:  22    -0.242885416016E+04   -0.47179E-03   -0.41333E-03  2076   0.444E-02    0.397E-01
DAV:  23    -0.242885453262E+04   -0.37245E-03   -0.18833E-04  2031   0.143E-02    0.388E-01
DAV:  24    -0.242885457331E+04   -0.40699E-04   -0.34481E-05  1473   0.567E-03    0.393E-01
DAV:  25    -0.242885538879E+04   -0.81548E-03   -0.24054E-04  1707   0.189E-02    0.388E-01
DAV:  26    -0.242885810965E+04   -0.27209E-02   -0.31622E-03  2652   0.655E-02    0.396E-01
DAV:  27    -0.242885864386E+04   -0.53420E-03   -0.44684E-04  1995   0.202E-02    0.396E-01
DAV:  28    -0.242885934604E+04   -0.70219E-03   -0.90729E-05  1950   0.163E-02    0.389E-01
DAV:  29    -0.242885934654E+04   -0.49746E-06   -0.46003E-05  1815   0.673E-03 
  33 F= -.24288593E+04 E0= -.24288973E+04  d E =0.102665E-01
 curvature:  -2.02 expect dE=-0.696E-01 dE for cont linesearch -0.305E-05
 trial: gam= 4.49835 g(F)=  0.345E-01 g(S)=  0.000E+00 ort =-0.299E-03 (trialstep = 0.177E-01)
 search vector abs. value=  0.123E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885943654E+04   -0.90498E-04   -0.28458E-02  1716   0.201E-01    0.396E-01
DAV:   2    -0.242884626986E+04    0.13167E-01   -0.63713E-02  3021   0.261E-01    0.576E-01
DAV:   3    -0.242883711638E+04    0.91535E-02   -0.23093E-02  2094   0.137E-01    0.410E-01
DAV:   4    -0.242884476713E+04   -0.76508E-02   -0.35960E-03  2247   0.118E-01    0.370E-01
DAV:   5    -0.242884484314E+04   -0.76009E-04   -0.92365E-04  1950   0.277E-02    0.380E-01
DAV:   6    -0.242884406098E+04    0.78217E-03   -0.64088E-04  2094   0.268E-02    0.415E-01
DAV:   7    -0.242884331558E+04    0.74540E-03   -0.50200E-04  2058   0.229E-02    0.431E-01
DAV:   8    -0.242884098552E+04    0.23301E-02   -0.34023E-03  2076   0.867E-02    0.602E-01
DAV:   9    -0.242890693409E+04   -0.65949E-01   -0.24693E-01  2022   0.602E-01    0.247E+00
DAV:  10    -0.242893496000E+04   -0.28026E-01   -0.53538E-02  2004   0.251E-01    0.275E+00
DAV:  11    -0.242890018306E+04    0.34777E-01   -0.23787E-02  2058   0.236E-01    0.217E+00
DAV:  12    -0.242889973965E+04    0.44340E-03   -0.54682E-03  1941   0.776E-02    0.212E+00
DAV:  13    -0.242889821893E+04    0.15207E-02   -0.53786E-04  2130   0.450E-02    0.204E+00
DAV:  14    -0.242888964076E+04    0.85782E-02   -0.28629E-03  2058   0.876E-02    0.181E+00
DAV:  15    -0.242888147631E+04    0.81645E-02   -0.53021E-03  2067   0.123E-01    0.152E+00
DAV:  16    -0.242888245908E+04   -0.98276E-03   -0.38865E-03  2094   0.184E-01    0.132E+00
DAV:  17    -0.242888359285E+04   -0.11338E-02   -0.31246E-03  1995   0.952E-02    0.143E+00
DAV:  18    -0.242888394621E+04   -0.35336E-03   -0.16720E-04  2067   0.149E-02    0.145E+00
DAV:  19    -0.242888463612E+04   -0.68991E-03   -0.22395E-05  1536   0.803E-03    0.146E+00
DAV:  20    -0.242887017851E+04    0.14458E-01   -0.18688E-02  2121   0.314E-01    0.104E+00
DAV:  21    -0.242887300240E+04   -0.28239E-02   -0.86298E-03  2004   0.107E-01    0.102E+00
DAV:  22    -0.242887437969E+04   -0.13773E-02   -0.15850E-03  2004   0.465E-02    0.107E+00
DAV:  23    -0.242887401171E+04    0.36798E-03   -0.58867E-05  1977   0.166E-02    0.106E+00
DAV:  24    -0.242887346136E+04    0.55035E-03   -0.22728E-04  2058   0.230E-02    0.103E+00
DAV:  25    -0.242887587156E+04   -0.24102E-02   -0.64128E-03  2049   0.116E-01    0.120E+00
DAV:  26    -0.242887139099E+04    0.44806E-02   -0.36567E-03  2040   0.977E-02    0.104E+00
DAV:  27    -0.242887202171E+04   -0.63072E-03   -0.30732E-03  2220   0.131E-01    0.960E-01
DAV:  28    -0.242888009381E+04   -0.80721E-02   -0.83007E-03  1986   0.116E-01    0.121E+00
DAV:  29    -0.242888095827E+04   -0.86446E-03   -0.10237E-03  2022   0.374E-02    0.127E+00
DAV:  30    -0.242888038626E+04    0.57200E-03   -0.83015E-05  1977   0.105E-02    0.125E+00
DAV:  31    -0.242888052755E+04   -0.14128E-03    0.88089E-06  1698   0.192E-02    0.124E+00
DAV:  32    -0.242888236656E+04   -0.18390E-02   -0.75098E-04  2031   0.399E-02    0.131E+00
DAV:  33    -0.242887892140E+04    0.34452E-02   -0.13501E-03  2058   0.821E-02    0.119E+00
DAV:  34    -0.242887626248E+04    0.26589E-02   -0.25502E-03  2220   0.118E-01    0.123E+00
DAV:  35    -0.242887384341E+04    0.24191E-02   -0.67167E-03  2049   0.148E-01    0.108E+00
DAV:  36    -0.242887626545E+04   -0.24220E-02   -0.40677E-03  2067   0.959E-02    0.113E+00
DAV:  37    -0.242887657318E+04   -0.30773E-03   -0.83957E-04  2004   0.386E-02    0.111E+00
DAV:  38    -0.242887648894E+04    0.84240E-04   -0.12176E-04  1941   0.129E-02    0.113E+00
DAV:  39    -0.242887848243E+04   -0.19935E-02   -0.13951E-04  2391   0.401E-02    0.116E+00
DAV:  40    -0.242887899137E+04   -0.50895E-03   -0.22983E-04  1977   0.166E-02    0.117E+00
DAV:  41    -0.242887453688E+04    0.44545E-02   -0.30751E-04  2697   0.824E-02    0.110E+00
DAV:  42    -0.242886980103E+04    0.47359E-02   -0.48909E-03  2013   0.949E-02    0.924E-01
DAV:  43    -0.242886197476E+04    0.78263E-02   -0.26129E-03  2877   0.184E-01    0.828E-01
DAV:  44    -0.242885726705E+04    0.47077E-02   -0.28305E-03  2184   0.163E-01    0.861E-01
DAV:  45    -0.242885606851E+04    0.11985E-02   -0.47626E-03  2013   0.788E-02    0.788E-01
DAV:  46    -0.242885530058E+04    0.76793E-03   -0.12126E-04  2157   0.286E-02    0.798E-01
DAV:  47    -0.242885438545E+04    0.91513E-03   -0.18781E-02  2013   0.168E-01    0.442E-01
DAV:  48    -0.242885375144E+04    0.63402E-03   -0.23648E-03  1959   0.660E-02    0.495E-01
DAV:  49    -0.242885294261E+04    0.80883E-03   -0.32052E-04  2040   0.287E-02    0.491E-01
DAV:  50    -0.242885294587E+04   -0.32626E-05   -0.72847E-05  1923   0.889E-03 
  34 F= -.24288529E+04 E0= -.24288959E+04  d E =0.640067E-02
 ZBRENT: can't locate minimum, use default step
 trial-energy change:    0.006401  1 .order   -0.000518   -0.000586   -0.000450
 step:   0.0707(harm=  0.0763)  dis= 0.00214  next Energy= -2428.860612 (dE=-0.127E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885326250E+04   -0.31989E-03   -0.25617E-01  1704   0.603E-01    0.512E-01
DAV:   2    -0.242884331806E+04    0.99444E-02   -0.30565E-02  2535   0.261E-01    0.462E-01
DAV:   3    -0.242883490431E+04    0.84138E-02   -0.15160E-02  2058   0.172E-01    0.420E-01
DAV:   4    -0.242883591724E+04   -0.10129E-02   -0.33388E-03  1905   0.625E-02    0.396E-01
DAV:   5    -0.242883918627E+04   -0.32690E-02   -0.18333E-03  2571   0.932E-02    0.388E-01
DAV:   6    -0.242885470944E+04   -0.15523E-01   -0.21033E-02  2742   0.378E-01    0.575E-01
DAV:   7    -0.242886796743E+04   -0.13258E-01   -0.34231E-02  2103   0.318E-01    0.835E-01
DAV:   8    -0.242887762828E+04   -0.96608E-02   -0.95856E-03  2166   0.236E-01    0.969E-01
DAV:   9    -0.242888594110E+04   -0.83128E-02   -0.10420E-02  2013   0.180E-01    0.115E+00
DAV:  10    -0.242886982252E+04    0.16119E-01   -0.53870E-03  2526   0.297E-01    0.104E+00
DAV:  11    -0.242885649202E+04    0.13330E-01   -0.16404E-02  2418   0.299E-01    0.889E-01
DAV:  12    -0.242886374161E+04   -0.72496E-02   -0.62669E-03  2040   0.135E-01    0.868E-01
DAV:  13    -0.242884726193E+04    0.16480E-01    0.10929E-02  2769   0.354E-01    0.835E-01
DAV:  14    -0.242884365694E+04    0.36050E-02   -0.23195E-02  2058   0.168E-01    0.861E-01
DAV:  15    -0.242884348574E+04    0.17120E-03   -0.10922E-02  2013   0.884E-02    0.747E-01
DAV:  16    -0.242884442112E+04   -0.93538E-03   -0.26147E-04  2058   0.246E-02    0.738E-01
DAV:  17    -0.242884740386E+04   -0.29827E-02   -0.71259E-04  2625   0.819E-02    0.712E-01
DAV:  18    -0.242884165454E+04    0.57493E-02   -0.15971E-03  2769   0.142E-01    0.746E-01
DAV:  19    -0.242884307122E+04   -0.14167E-02   -0.42603E-04  2175   0.481E-02    0.707E-01
DAV:  20    -0.242884768072E+04   -0.46095E-02   -0.58370E-04  2616   0.152E-01    0.619E-01
DAV:  21    -0.242885364773E+04   -0.59670E-02   -0.18294E-03  2409   0.280E-01    0.457E-01
DAV:  22    -0.242886192625E+04   -0.82785E-02   -0.10524E-02  2355   0.258E-01    0.467E-01
DAV:  23    -0.242886385459E+04   -0.19283E-02   -0.89242E-03  1923   0.996E-02    0.560E-01
DAV:  24    -0.242886082401E+04    0.30306E-02   -0.38292E-04  2328   0.737E-02    0.557E-01
DAV:  25    -0.242886119438E+04   -0.37037E-03   -0.26870E-04  1869   0.163E-02    0.545E-01
DAV:  26    -0.242885875179E+04    0.24426E-02   -0.10863E-04  2373   0.599E-02    0.536E-01
DAV:  27    -0.242885743961E+04    0.13122E-02   -0.45832E-04  2049   0.352E-02    0.512E-01
DAV:  28    -0.242885301323E+04    0.44264E-02   -0.57821E-04  2787   0.111E-01    0.470E-01
DAV:  29    -0.242884459299E+04    0.84202E-02   -0.23197E-02  2418   0.277E-01    0.390E-01
DAV:  30    -0.242884188921E+04    0.27038E-02   -0.12238E-02  2040   0.150E-01    0.364E-01
DAV:  31    -0.242884063637E+04    0.12528E-02   -0.11875E-03  2040   0.521E-02    0.369E-01
DAV:  32    -0.242883911495E+04    0.15214E-02   -0.24935E-04  2274   0.412E-02    0.379E-01
DAV:  33    -0.242884019678E+04   -0.10818E-02   -0.21627E-04  2130   0.344E-02    0.355E-01
DAV:  34    -0.242884295727E+04   -0.27605E-02   -0.47752E-04  2661   0.794E-02    0.327E-01
DAV:  35    -0.242884628852E+04   -0.33313E-02   -0.18417E-03  2508   0.109E-01    0.329E-01
DAV:  36    -0.242884606380E+04    0.22472E-03   -0.11870E-03  1905   0.363E-02    0.345E-01
DAV:  37    -0.242884596341E+04    0.10040E-03   -0.25957E-05  1680   0.646E-03    0.346E-01
DAV:  38    -0.242884599153E+04   -0.28124E-04   -0.52125E-06  1023   0.260E-03    0.345E-01
DAV:  39    -0.242884598708E+04    0.44467E-05   -0.12938E-05  1329   0.539E-03 
  35 F= -.24288460E+04 E0= -.24288941E+04  d E =0.133595E-01
 curvature:  -1.40 expect dE=-0.558E-01 dE for cont linesearch -0.160E-03
 ZBRENT: increasing intervall
 opt :   0.1767  next Energy= -2428.845797 (dE= 0.135E-01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884709456E+04   -0.11030E-02   -0.10282E+00  1704   0.121E+00    0.533E-01
DAV:   2    -0.242883851184E+04    0.85827E-02   -0.67586E-02  2292   0.336E-01    0.530E-01
DAV:   3    -0.242883178043E+04    0.67314E-02   -0.35246E-02  2067   0.200E-01    0.378E-01
DAV:   4    -0.242882539090E+04    0.63895E-02   -0.59035E-03  2067   0.138E-01    0.367E-01
DAV:   5    -0.242883310750E+04   -0.77166E-02   -0.23158E-03  2121   0.135E-01    0.311E-01
DAV:   6    -0.242884724368E+04   -0.14136E-01   -0.14302E-02  3003   0.409E-01    0.296E-01
DAV:   7    -0.242886039432E+04   -0.13151E-01   -0.31583E-02  2373   0.375E-01    0.357E-01
DAV:   8    -0.242887508006E+04   -0.14686E-01   -0.18310E-02  2112   0.321E-01    0.502E-01
DAV:   9    -0.242886836926E+04    0.67108E-02   -0.11945E-02  2040   0.171E-01    0.551E-01
DAV:  10    -0.242885935118E+04    0.90181E-02   -0.30287E-03  2508   0.188E-01    0.491E-01
DAV:  11    -0.242881729361E+04    0.42058E-01   -0.26986E-02  2949   0.853E-01    0.540E-01
DAV:  12    -0.242881971709E+04   -0.24235E-02   -0.68040E-02  1923   0.229E-01    0.394E-01
DAV:  13    -0.242881468785E+04    0.50292E-02   -0.89280E-04  2355   0.894E-02    0.419E-01
DAV:  14    -0.242880317206E+04    0.11516E-01   -0.70681E-03  3039   0.205E-01    0.400E-01
DAV:  15    -0.242880033782E+04    0.28342E-02   -0.56926E-03  2058   0.103E-01    0.416E-01
DAV:  16    -0.242880143726E+04   -0.10994E-02   -0.10373E-03  1986   0.400E-02    0.456E-01
DAV:  17    -0.242880119983E+04    0.23743E-03   -0.89785E-05  2085   0.113E-02    0.458E-01
DAV:  18    -0.242880105169E+04    0.14814E-03   -0.44755E-05  1410   0.847E-03    0.463E-01
DAV:  19    -0.242879884241E+04    0.22093E-02   -0.91072E-04  2679   0.627E-02    0.459E-01
DAV:  20    -0.242879764953E+04    0.11929E-02   -0.12529E-03  2031   0.489E-02    0.444E-01
DAV:  21    -0.242879849816E+04   -0.84863E-03   -0.99184E-04  2139   0.440E-02    0.435E-01
DAV:  22    -0.242879844741E+04    0.50749E-04   -0.18314E-04  1986   0.134E-02    0.428E-01
DAV:  23    -0.242879732240E+04    0.11250E-02   -0.97036E-04  2247   0.388E-02    0.394E-01
DAV:  24    -0.242879723915E+04    0.83247E-04   -0.54334E-03  2283   0.942E-02    0.387E-01
DAV:  25    -0.242879215951E+04    0.50796E-02   -0.35808E-03  2526   0.152E-01    0.299E-01
DAV:  26    -0.242879257426E+04   -0.41476E-03   -0.32192E-03  1941   0.559E-02    0.326E-01
DAV:  27    -0.242879219150E+04    0.38276E-03   -0.15144E-04  2121   0.204E-02    0.312E-01
DAV:  28    -0.242879220059E+04   -0.90906E-05   -0.11092E-04  2013   0.164E-02    0.310E-01
DAV:  29    -0.242879160395E+04    0.59664E-03   -0.13265E-02  2949   0.178E-01    0.377E-01
DAV:  30    -0.242879045667E+04    0.11473E-02   -0.28026E-03  2148   0.719E-02    0.285E-01
DAV:  31    -0.242879148045E+04   -0.10238E-02   -0.10459E-02  2715   0.154E-01    0.251E-01
DAV:  32    -0.242879112782E+04    0.35264E-03   -0.24825E-03  1923   0.531E-02    0.224E-01
DAV:  33    -0.242879053811E+04    0.58971E-03   -0.21994E-04  2157   0.264E-02    0.193E-01
DAV:  34    -0.242878949318E+04    0.10449E-02   -0.26734E-03  2994   0.848E-02    0.129E-01
DAV:  35    -0.242879019919E+04   -0.70601E-03   -0.21997E-03  2103   0.630E-02    0.163E-01
DAV:  36    -0.242879005434E+04    0.14485E-03   -0.45936E-04  2076   0.374E-02    0.138E-01
DAV:  37    -0.242879002349E+04    0.30855E-04   -0.24525E-04  2067   0.199E-02    0.133E-01
DAV:  38    -0.242878988325E+04    0.14024E-03   -0.74220E-05  1563   0.140E-02    0.122E-01
DAV:  39    -0.242878958238E+04    0.30088E-03   -0.19620E-04  2049   0.194E-02    0.920E-02
DAV:  40    -0.242878946125E+04    0.12113E-03   -0.58373E-04  2040   0.299E-02    0.805E-02
DAV:  41    -0.242878943912E+04    0.22133E-04   -0.78679E-05  1995   0.107E-02    0.812E-02
DAV:  42    -0.242878943034E+04    0.87774E-05   -0.80463E-06  1212   0.468E-03 
  36 F= -.24287894E+04 E0= -.24288788E+04  d E =0.699162E-01
 curvature:   1.67 expect dE= 0.139E+00 dE for cont linesearch  0.103E-02
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   0.1025  next Energy= -2428.846176 (dE= 0.132E-01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242878995818E+04   -0.51907E-03   -0.50159E-01  1716   0.846E-01    0.200E-01
DAV:   2    -0.242879107138E+04   -0.11132E-02   -0.14098E-02  2031   0.129E-01    0.179E-01
DAV:   3    -0.242879081627E+04    0.25511E-03   -0.36430E-03  2283   0.525E-02    0.118E-01
DAV:   4    -0.242879067623E+04    0.14004E-03   -0.71709E-04  2157   0.272E-02    0.555E-02
DAV:   5    -0.242879067746E+04   -0.12323E-05   -0.39390E-04  2067   0.193E-02    0.371E-02
DAV:   6    -0.242879066095E+04    0.16513E-04   -0.17759E-04  2031   0.126E-02    0.144E-02
DAV:   7    -0.242879066042E+04    0.53272E-06   -0.25547E-05  1293   0.565E-03 
  37 F= -.24287907E+04 E0= -.24288800E+04  d E =0.686861E-01
 curvature:  -0.30 expect dE=-0.219E-01 dE for cont linesearch -0.161E-04
 trial: gam= 1.40239 g(F)=  0.718E-01 g(S)=  0.000E+00 ort =-0.807E-02 (trialstep = 0.173E-01)
 search vector abs. value=  0.247E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242879153556E+04   -0.87461E-03   -0.53089E-02  1716   0.275E-01    0.609E-02
DAV:   2    -0.242879166065E+04   -0.12509E-03   -0.13963E-03  2049   0.415E-02    0.589E-02
DAV:   3    -0.242879162201E+04    0.38637E-04   -0.27632E-04  2094   0.167E-02    0.334E-02
DAV:   4    -0.242879161222E+04    0.97931E-05   -0.73025E-05  1455   0.765E-03 
  38 F= -.24287916E+04 E0= -.24288809E+04  d E =-.951804E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000952  1 .order   -0.000963   -0.001043   -0.000883
 step:   0.0690(harm=  0.1122)  dis= 0.00303  next Energy= -2428.794053 (dE=-0.339E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242879269178E+04   -0.10698E-02   -0.47674E-01  1704   0.826E-01    0.192E-01
DAV:   2    -0.242879387878E+04   -0.11870E-02   -0.13319E-02  2049   0.126E-01    0.187E-01
DAV:   3    -0.242879348694E+04    0.39184E-03   -0.27526E-03  2202   0.525E-02    0.105E-01
DAV:   4    -0.242879340143E+04    0.85505E-04   -0.71312E-04  2004   0.236E-02    0.545E-02
DAV:   5    -0.242879340234E+04   -0.90676E-06   -0.40080E-04  2166   0.189E-02    0.406E-02
DAV:   6    -0.242879337922E+04    0.23117E-04   -0.14860E-04  2040   0.126E-02    0.114E-02
DAV:   7    -0.242879338017E+04   -0.94908E-06   -0.26974E-05  1446   0.592E-03 
  39 F= -.24287934E+04 E0= -.24288824E+04  d E =-.271976E-02
 curvature:  -1.82 expect dE=-0.109E+00 dE for cont linesearch -0.252E-03
 ZBRENT: increasing intervall
 opt :   0.1726  next Energy= -2428.791911 (dE=-0.125E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242878920999E+04    0.41692E-02   -0.19149E+00  1704   0.166E+00    0.382E-01
DAV:   2    -0.242879418821E+04   -0.49782E-02   -0.55685E-02  2049   0.256E-01    0.370E-01
DAV:   3    -0.242879247922E+04    0.17090E-02   -0.99440E-03  2157   0.107E-01    0.201E-01
DAV:   4    -0.242879220310E+04    0.27612E-03   -0.31964E-03  2031   0.468E-02    0.119E-01
DAV:   5    -0.242879215508E+04    0.48015E-04   -0.17377E-03  2175   0.360E-02    0.814E-02
DAV:   6    -0.242879207653E+04    0.78550E-04   -0.58332E-04  2049   0.254E-02    0.238E-02
DAV:   7    -0.242879207998E+04   -0.34441E-05   -0.13692E-04  2058   0.127E-02    0.194E-02
DAV:   8    -0.242879207519E+04    0.47839E-05   -0.30714E-05  1365   0.739E-03 
  40 F= -.24287921E+04 E0= -.24288806E+04  d E =-.141478E-02
 curvature:  10.63 expect dE= 0.713E+00 dE for cont linesearch  0.815E-02
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   0.0999  next Energy= -2428.793665 (dE=-0.300E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242879227925E+04   -0.19927E-03   -0.94275E-01  1704   0.116E+00    0.263E-01
DAV:   2    -0.242879464325E+04   -0.23640E-02   -0.24600E-02  2049   0.177E-01    0.272E-01
DAV:   3    -0.242879390559E+04    0.73766E-03   -0.70271E-03  2220   0.733E-02    0.153E-01
DAV:   4    -0.242879371239E+04    0.19320E-03   -0.14389E-03  2094   0.335E-02    0.782E-02
DAV:   5    -0.242879369493E+04    0.17457E-04   -0.67403E-04  2112   0.246E-02    0.527E-02
DAV:   6    -0.242879366331E+04    0.31620E-04   -0.26925E-04  2022   0.172E-02    0.166E-02
DAV:   7    -0.242879366485E+04   -0.15388E-05   -0.53048E-05  1698   0.802E-03 
  41 F= -.24287937E+04 E0= -.24288824E+04  d E =-.300443E-02
 curvature:  -0.37 expect dE=-0.218E-01 dE for cont linesearch -0.282E-08
 trial: gam= 0.00720 g(F)=  0.586E-01 g(S)=  0.000E+00 ort = 0.137E-03 (trialstep = 0.338E-01)
 search vector abs. value=  0.587E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242879554923E+04   -0.18859E-02   -0.81291E-03  1716   0.107E-01    0.426E-02
DAV:   2    -0.242879557680E+04   -0.27577E-04   -0.48757E-04  2103   0.222E-02    0.370E-02
DAV:   3    -0.242879556374E+04    0.13065E-04   -0.20532E-04  1761   0.113E-02    0.245E-02
DAV:   4    -0.242879555705E+04    0.66908E-05   -0.42707E-05  1221   0.630E-03 
  42 F= -.24287956E+04 E0= -.24288842E+04  d E =-.189220E-02
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.001892  1 .order   -0.001899   -0.001979   -0.001819
 step:   0.1351(harm=  0.4163)  dis= 0.00130  next Energy= -2428.805858 (dE=-0.122E-01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242880010812E+04   -0.45444E-02   -0.72133E-02  1716   0.319E-01    0.124E-01
DAV:   2    -0.242880031901E+04   -0.21089E-03   -0.39128E-03  2094   0.645E-02    0.104E-01
DAV:   3    -0.242880023192E+04    0.87097E-04   -0.17808E-03  2373   0.317E-02    0.743E-02
DAV:   4    -0.242880016626E+04    0.65653E-04   -0.37898E-04  2211   0.186E-02    0.300E-02
DAV:   5    -0.242880015750E+04    0.87594E-05   -0.12856E-04  2013   0.114E-02    0.154E-02
DAV:   6    -0.242880015344E+04    0.40677E-05   -0.37589E-05  1491   0.719E-03 
  43 F= -.24288002E+04 E0= -.24288883E+04  d E =-.648859E-02
 curvature:  -0.10 expect dE=-0.253E-02 dE for cont linesearch -0.229E-02
 ZBRENT: increasing intervall
 opt :   0.3379  next Energy= -2428.804431 (dE=-0.108E-01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242880422743E+04   -0.40699E-02   -0.29051E-01  1704   0.641E-01    0.248E-01
DAV:   2    -0.242880512799E+04   -0.90056E-03   -0.17262E-02  2094   0.133E-01    0.217E-01
DAV:   3    -0.242880472365E+04    0.40434E-03   -0.80579E-03  2346   0.655E-02    0.146E-01
DAV:   4    -0.242880446464E+04    0.25901E-03   -0.15897E-03  2292   0.377E-02    0.595E-02
DAV:   5    -0.242880441828E+04    0.46362E-04   -0.50877E-04  2076   0.231E-02    0.317E-02
DAV:   6    -0.242880439266E+04    0.25619E-04   -0.14396E-04  2022   0.157E-02    0.154E-02
DAV:   7    -0.242880438746E+04    0.52023E-05   -0.45742E-05  1788   0.938E-03 
  44 F= -.24288044E+04 E0= -.24288910E+04  d E =-.107226E-01
 curvature:  -0.18 expect dE=-0.273E-02 dE for cont linesearch -0.613E-04
 ZBRENT: extrapolating
 opt :   0.3654  next Energy= -2428.804449 (dE=-0.108E-01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242880443889E+04   -0.46232E-04   -0.54233E-03  1770   0.878E-02    0.367E-02
DAV:   2    -0.242880445248E+04   -0.13591E-04   -0.34796E-04  2121   0.204E-02    0.324E-02
DAV:   3    -0.242880444228E+04    0.10198E-04   -0.15910E-04  1770   0.102E-02    0.216E-02
DAV:   4    -0.242880443498E+04    0.73084E-05   -0.39011E-05  1293   0.617E-03 
  45 F= -.24288044E+04 E0= -.24288907E+04  d E =-.107701E-01
 curvature:  -0.18 expect dE=-0.310E-02 dE for cont linesearch -0.277E-06
 trial: gam= 0.28832 g(F)=  0.172E-01 g(S)=  0.000E+00 ort = 0.300E-03 (trialstep = 0.100E+00)
 search vector abs. value=  0.222E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242880599410E+04   -0.15518E-02   -0.25245E-02  1716   0.192E-01    0.505E-02
DAV:   2    -0.242880603801E+04   -0.43909E-04   -0.84729E-04  2058   0.318E-02    0.366E-02
DAV:   3    -0.242880602512E+04    0.12888E-04   -0.22912E-04  2013   0.124E-02    0.279E-02
DAV:   4    -0.242880601569E+04    0.94249E-05   -0.63952E-05  1365   0.705E-03 
  46 F= -.24288060E+04 E0= -.24288919E+04  d E =-.158072E-02
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.001581  1 .order   -0.001603   -0.001730   -0.001476
 step:   0.4005(harm=  0.6825)  dis= 0.00264  next Energy= -2428.810333 (dE=-0.590E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242880892178E+04   -0.28967E-02   -0.22593E-01  1704   0.573E-01    0.151E-01
DAV:   2    -0.242880933032E+04   -0.40854E-03   -0.76904E-03  2058   0.938E-02    0.112E-01
DAV:   3    -0.242880920738E+04    0.12294E-03   -0.21214E-03  2283   0.374E-02    0.843E-02
DAV:   4    -0.242880913013E+04    0.77254E-04   -0.59207E-04  2247   0.212E-02    0.461E-02
DAV:   5    -0.242880910863E+04    0.21496E-04   -0.23504E-04  2040   0.141E-02    0.249E-02
DAV:   6    -0.242880909912E+04    0.95139E-05   -0.85654E-05  1932   0.103E-02 
  47 F= -.24288091E+04 E0= -.24288941E+04  d E =-.466414E-02
 curvature:  -0.34 expect dE=-0.236E-02 dE for cont linesearch -0.579E-03
 ZBRENT: increasing intervall
 opt :   1.0011  next Energy= -2428.807675 (dE=-0.324E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242880693373E+04    0.21749E-02   -0.90798E-01  1704   0.115E+00    0.308E-01
DAV:   2    -0.242880874967E+04   -0.18159E-02   -0.34619E-02  2067   0.193E-01    0.231E-01
DAV:   3    -0.242880814143E+04    0.60824E-03   -0.94323E-03  2283   0.778E-02    0.163E-01
DAV:   4    -0.242880785833E+04    0.28311E-03   -0.23298E-03  2247   0.424E-02    0.920E-02
DAV:   5    -0.242880777057E+04    0.87761E-04   -0.86842E-04  2040   0.267E-02    0.483E-02
DAV:   6    -0.242880774009E+04    0.30472E-04   -0.32946E-04  2058   0.201E-02    0.249E-02
DAV:   7    -0.242880773243E+04    0.76641E-05   -0.98313E-05  2076   0.115E-02 
  48 F= -.24288077E+04 E0= -.24288911E+04  d E =-.329745E-02
 curvature:   0.83 expect dE= 0.296E-01 dE for cont linesearch  0.418E-02
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   0.6219  next Energy= -2428.809784 (dE=-0.535E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242880942516E+04   -0.16851E-02   -0.36223E-01  1704   0.725E-01    0.188E-01
DAV:   2    -0.242881008731E+04   -0.66215E-03   -0.11639E-02  2058   0.118E-01    0.134E-01
DAV:   3    -0.242880990252E+04    0.18479E-03   -0.30954E-03  2238   0.451E-02    0.987E-02
DAV:   4    -0.242880980319E+04    0.99327E-04   -0.94433E-04  2220   0.247E-02    0.575E-02
DAV:   5    -0.242880977288E+04    0.30310E-04   -0.35637E-04  2058   0.168E-02    0.312E-02
DAV:   6    -0.242880976293E+04    0.99578E-05   -0.13019E-04  2013   0.115E-02    0.141E-02
DAV:   7    -0.242880976164E+04    0.12864E-05   -0.29803E-05  1356   0.622E-03 
  49 F= -.24288098E+04 E0= -.24288938E+04  d E =-.532666E-02
 curvature:  -0.14 expect dE=-0.159E-02 dE for cont linesearch -0.794E-07
 trial: gam= 0.66498 g(F)=  0.117E-01 g(S)=  0.000E+00 ort =-0.114E-03 (trialstep = 0.204E+00)
 search vector abs. value=  0.214E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242881164853E+04   -0.18856E-02   -0.10622E-01  1704   0.396E-01    0.974E-02
DAV:   2    -0.242881185624E+04   -0.20771E-03   -0.27382E-03  2058   0.608E-02    0.673E-02
DAV:   3    -0.242881180592E+04    0.50320E-04   -0.48965E-04  2211   0.246E-02    0.497E-02
DAV:   4    -0.242881177258E+04    0.33346E-04   -0.20697E-04  2013   0.129E-02    0.285E-02
DAV:   5    -0.242881176614E+04    0.64366E-05   -0.11472E-04  1590   0.900E-03    0.205E-02
DAV:   6    -0.242881175858E+04    0.75595E-05   -0.41912E-05  1563   0.741E-03 
  50 F= -.24288118E+04 E0= -.24288964E+04  d E =-.199694E-02
 trial-energy change:   -0.001997  1 .order   -0.002011   -0.002383   -0.001639
 step:   0.6555(harm=  0.6555)  dis= 0.00486  next Energy= -2428.813581 (dE=-0.382E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242881290980E+04   -0.11437E-02   -0.51630E-01  1704   0.873E-01    0.216E-01
DAV:   2    -0.242881392031E+04   -0.10105E-02   -0.13292E-02  2058   0.134E-01    0.147E-01
DAV:   3    -0.242881370491E+04    0.21540E-03   -0.24561E-03  2229   0.543E-02    0.114E-01
DAV:   4    -0.242881353522E+04    0.16969E-03   -0.11216E-03  2229   0.288E-02    0.644E-02
DAV:   5    -0.242881350314E+04    0.32079E-04   -0.56594E-04  2112   0.200E-02    0.448E-02
DAV:   6    -0.242881346710E+04    0.36034E-04   -0.19761E-04  2040   0.160E-02    0.169E-02
DAV:   7    -0.242881346422E+04    0.28883E-05   -0.63723E-05  1941   0.903E-03 
  51 F= -.24288135E+04 E0= -.24288993E+04  d E =-.370258E-02
 curvature:  -0.60 expect dE=-0.500E-02 dE for cont linesearch -0.170E-05
 trial: gam= 0.70915 g(F)=  0.830E-02 g(S)=  0.000E+00 ort =-0.246E-03 (trialstep = 0.295E+00)
 search vector abs. value=  0.187E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242881512171E+04   -0.16546E-02   -0.16360E-01  1704   0.488E-01    0.107E-01
DAV:   2    -0.242881544600E+04   -0.32429E-03   -0.41750E-03  2049   0.706E-02    0.648E-02
DAV:   3    -0.242881540141E+04    0.44585E-04   -0.47100E-04  2112   0.210E-02    0.478E-02
DAV:   4    -0.242881537068E+04    0.30730E-04   -0.15807E-04  1977   0.123E-02    0.253E-02
DAV:   5    -0.242881536831E+04    0.23688E-05   -0.10483E-04  1977   0.107E-02    0.200E-02
DAV:   6    -0.242881536484E+04    0.34756E-05   -0.48154E-05  1140   0.598E-03 
  52 F= -.24288154E+04 E0= -.24289010E+04  d E =-.190062E-02
 trial-energy change:   -0.001901  1 .order   -0.001898   -0.002396   -0.001400
 step:   0.7086(harm=  0.7086)  dis= 0.00575  next Energy= -2428.816345 (dE=-0.288E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242881586606E+04   -0.49775E-03   -0.32279E-01  1704   0.686E-01    0.151E-01
DAV:   2    -0.242881649525E+04   -0.62919E-03   -0.81997E-03  2049   0.994E-02    0.904E-02
DAV:   3    -0.242881640761E+04    0.87641E-04   -0.94130E-04  2112   0.300E-02    0.683E-02
DAV:   4    -0.242881634255E+04    0.65059E-04   -0.33472E-04  2058   0.179E-02    0.368E-02
DAV:   5    -0.242881633583E+04    0.67244E-05   -0.26078E-04  2067   0.168E-02    0.358E-02
DAV:   6    -0.242881632204E+04    0.13786E-04   -0.13706E-04  1869   0.102E-02    0.140E-02
DAV:   7    -0.242881632136E+04    0.68058E-06   -0.18326E-05  1284   0.544E-03 
  53 F= -.24288163E+04 E0= -.24289012E+04  d E =-.285715E-02
 curvature:  -0.82 expect dE=-0.538E-02 dE for cont linesearch -0.383E-06
 trial: gam= 0.76152 g(F)=  0.660E-02 g(S)=  0.000E+00 ort =-0.938E-04 (trialstep = 0.377E+00)
 search vector abs. value=  0.173E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242881770739E+04   -0.13853E-02   -0.25562E-01  1704   0.596E-01    0.128E-01
DAV:   2    -0.242881820840E+04   -0.50102E-03   -0.62390E-03  2049   0.846E-02    0.709E-02
DAV:   3    -0.242881815549E+04    0.52917E-04   -0.42748E-04  2112   0.221E-02    0.527E-02
DAV:   4    -0.242881812286E+04    0.32630E-04   -0.18698E-04  2103   0.146E-02    0.327E-02
DAV:   5    -0.242881811938E+04    0.34800E-05   -0.15607E-04  2013   0.138E-02    0.294E-02
DAV:   6    -0.242881811065E+04    0.87243E-05   -0.10572E-04  1527   0.824E-03    0.118E-02
DAV:   7    -0.242881811070E+04   -0.45315E-07   -0.18201E-05  1050   0.386E-03 
  54 F= -.24288181E+04 E0= -.24289029E+04  d E =-.178934E-02
 trial-energy change:   -0.001789  1 .order   -0.001792   -0.002464   -0.001120
 step:   0.6923(harm=  0.6923)  dis= 0.00470  next Energy= -2428.818581 (dE=-0.226E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242881829428E+04   -0.18363E-03   -0.17792E-01  1704   0.497E-01    0.108E-01
DAV:   2    -0.242881864576E+04   -0.35147E-03   -0.43643E-03  2049   0.708E-02    0.590E-02
DAV:   3    -0.242881860844E+04    0.37321E-04   -0.29133E-04  2112   0.181E-02    0.435E-02
DAV:   4    -0.242881858577E+04    0.22670E-04   -0.13143E-04  1995   0.120E-02    0.265E-02
DAV:   5    -0.242881857974E+04    0.60298E-05   -0.78720E-05  1995   0.111E-02 
  55 F= -.24288186E+04 E0= -.24289035E+04  d E =-.225837E-02
 curvature:  -0.92 expect dE=-0.583E-02 dE for cont linesearch -0.484E-07
 trial: gam= 0.95205 g(F)=  0.634E-02 g(S)=  0.000E+00 ort =-0.302E-04 (trialstep = 0.347E+00)
 search vector abs. value=  0.220E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242882000844E+04   -0.14227E-02   -0.22781E-01  1704   0.565E-01    0.122E-01
DAV:   2    -0.242882048013E+04   -0.47170E-03   -0.55538E-03  2040   0.812E-02    0.866E-02
DAV:   3    -0.242882040923E+04    0.70902E-04   -0.69572E-04  2130   0.282E-02    0.626E-02
DAV:   4    -0.242882036305E+04    0.46181E-04   -0.26638E-04  1995   0.155E-02    0.379E-02
DAV:   5    -0.242882036299E+04    0.64028E-07   -0.25840E-04  2058   0.125E-02    0.368E-02
DAV:   6    -0.242882034752E+04    0.15465E-04   -0.11384E-04  1734   0.926E-03    0.801E-03
DAV:   7    -0.242882034867E+04   -0.11455E-05   -0.14473E-05  1176   0.456E-03 
  56 F= -.24288203E+04 E0= -.24289056E+04  d E =-.176893E-02
 trial-energy change:   -0.001769  1 .order   -0.001768   -0.002191   -0.001344
 step:   0.8978(harm=  0.8978)  dis= 0.00910  next Energy= -2428.821415 (dE=-0.283E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242882054397E+04   -0.19645E-03   -0.57489E-01  1704   0.898E-01    0.193E-01
DAV:   2    -0.242882178253E+04   -0.12386E-02   -0.14376E-02  2040   0.130E-01    0.148E-01
DAV:   3    -0.242882156409E+04    0.21844E-03   -0.21722E-03  2148   0.471E-02    0.106E-01
DAV:   4    -0.242882144223E+04    0.12185E-03   -0.90378E-04  2103   0.252E-02    0.634E-02
DAV:   5    -0.242882142887E+04    0.13365E-04   -0.60186E-04  2193   0.195E-02    0.520E-02
DAV:   6    -0.242882139541E+04    0.33461E-04   -0.22566E-04  2022   0.148E-02    0.127E-02
DAV:   7    -0.242882139701E+04   -0.15998E-05   -0.39725E-05  1707   0.757E-03 
  57 F= -.24288214E+04 E0= -.24289073E+04  d E =-.281727E-02
 curvature:  -1.56 expect dE=-0.148E-01 dE for cont linesearch -0.140E-06
 trial: gam= 1.50026 g(F)=  0.945E-02 g(S)=  0.000E+00 ort =-0.443E-04 (trialstep = 0.171E+00)
 search vector abs. value=  0.588E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242882260280E+04   -0.12074E-02   -0.14876E-01  1704   0.454E-01    0.863E-02
DAV:   2    -0.242882288876E+04   -0.28596E-03   -0.34117E-03  2022   0.619E-02    0.571E-02
DAV:   3    -0.242882286140E+04    0.27363E-04   -0.33768E-04  2094   0.168E-02    0.418E-02
DAV:   4    -0.242882284169E+04    0.19712E-04   -0.12237E-04  1608   0.978E-03    0.258E-02
DAV:   5    -0.242882284549E+04   -0.38032E-05   -0.14387E-04  1905   0.997E-03    0.290E-02
DAV:   6    -0.242882283585E+04    0.96389E-05   -0.65847E-05  1320   0.677E-03 
  58 F= -.24288228E+04 E0= -.24289085E+04  d E =-.143885E-02
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.001439  1 .order   -0.001443   -0.001604   -0.001282
 step:   0.6836(harm=  0.8501)  dis= 0.00974  next Energy= -2428.825387 (dE=-0.399E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242882312802E+04   -0.28253E-03   -0.13380E+00  1704   0.136E+00    0.258E-01
DAV:   2    -0.242882564794E+04   -0.25199E-02   -0.30525E-02  2022   0.185E-01    0.170E-01
DAV:   3    -0.242882540381E+04    0.24412E-03   -0.30094E-03  2121   0.503E-02    0.126E-01
DAV:   4    -0.242882521975E+04    0.18407E-03   -0.11052E-03  2085   0.294E-02    0.776E-02
DAV:   5    -0.242882523821E+04   -0.18461E-04   -0.13185E-03  2148   0.304E-02    0.853E-02
DAV:   6    -0.242882515045E+04    0.87759E-04   -0.59101E-04  2184   0.210E-02    0.239E-02
DAV:   7    -0.242882515405E+04   -0.35949E-05   -0.76549E-05  1923   0.904E-03 
  59 F= -.24288252E+04 E0= -.24289096E+04  d E =-.375704E-02
 curvature:  -2.50 expect dE=-0.135E-01 dE for cont linesearch -0.108E-03
 ZBRENT: extrapolating
 opt :   0.8222  next Energy= -2428.825265 (dE=-0.387E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242882510221E+04    0.48246E-04   -0.98264E-02  1704   0.369E-01    0.730E-02
DAV:   2    -0.242882529542E+04   -0.19321E-03   -0.23488E-03  2022   0.517E-02    0.479E-02
DAV:   3    -0.242882527635E+04    0.19070E-04   -0.24394E-04  2076   0.145E-02    0.361E-02
DAV:   4    -0.242882525958E+04    0.16761E-04   -0.88882E-05  1482   0.870E-03    0.215E-02
DAV:   5    -0.242882525926E+04    0.32391E-06   -0.10159E-04  1725   0.960E-03    0.246E-02
DAV:   6    -0.242882525098E+04    0.82773E-05   -0.51679E-05  1392   0.675E-03 
  60 F= -.24288253E+04 E0= -.24289092E+04  d E =-.385398E-02
 curvature:  -2.55 expect dE=-0.189E-01 dE for cont linesearch -0.134E-07
 trial: gam= 0.74005 g(F)=  0.741E-02 g(S)=  0.000E+00 ort = 0.176E-04 (trialstep = 0.301E+00)
 search vector abs. value=  0.396E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242882638384E+04   -0.11246E-02   -0.31532E-01  1704   0.666E-01    0.150E-01
DAV:   2    -0.242882707067E+04   -0.68683E-03   -0.89767E-03  2049   0.977E-02    0.124E-01
DAV:   3    -0.242882692873E+04    0.14194E-03   -0.23494E-03  2274   0.336E-02    0.834E-02
DAV:   4    -0.242882685950E+04    0.69229E-04   -0.57763E-04  2166   0.184E-02    0.455E-02
DAV:   5    -0.242882685587E+04    0.36245E-05   -0.23913E-04  2076   0.154E-02    0.374E-02
DAV:   6    -0.242882683807E+04    0.17800E-04   -0.10035E-04  1986   0.114E-02    0.108E-02
DAV:   7    -0.242882683860E+04   -0.53170E-06   -0.23444E-05  1302   0.520E-03 
  61 F= -.24288268E+04 E0= -.24289108E+04  d E =-.158762E-02
 trial-energy change:   -0.001588  1 .order   -0.001586   -0.002235   -0.000937
 step:   0.5185(harm=  0.5185)  dis= 0.00550  next Energy= -2428.827175 (dE=-0.192E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242882695100E+04   -0.11293E-03   -0.16441E-01  1704   0.481E-01    0.110E-01
DAV:   2    -0.242882731382E+04   -0.36282E-03   -0.47399E-03  2049   0.712E-02    0.911E-02
DAV:   3    -0.242882723305E+04    0.80773E-04   -0.12118E-03  2256   0.247E-02    0.597E-02
DAV:   4    -0.242882719639E+04    0.36659E-04   -0.30010E-04  2040   0.135E-02    0.330E-02
DAV:   5    -0.242882719378E+04    0.26041E-05   -0.13551E-04  1806   0.116E-02    0.282E-02
DAV:   6    -0.242882718219E+04    0.11594E-04   -0.55050E-05  1662   0.894E-03    0.821E-03
DAV:   7    -0.242882718230E+04   -0.11112E-06   -0.15172E-05  1131   0.426E-03 
  62 F= -.24288272E+04 E0= -.24289112E+04  d E =-.193132E-02
 curvature:  -1.38 expect dE=-0.528E-02 dE for cont linesearch -0.207E-06
 trial: gam= 0.50258 g(F)=  0.381E-02 g(S)=  0.000E+00 ort = 0.769E-04 (trialstep = 0.345E+00)
 search vector abs. value=  0.139E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242882801537E+04   -0.83318E-03   -0.13102E-01  1704   0.434E-01    0.108E-01
DAV:   2    -0.242882834936E+04   -0.33399E-03   -0.44248E-03  2058   0.687E-02    0.104E-01
DAV:   3    -0.242882821222E+04    0.13714E-03   -0.13341E-03  2220   0.270E-02    0.513E-02
DAV:   4    -0.242882819184E+04    0.20384E-04   -0.23973E-04  1977   0.129E-02    0.329E-02
DAV:   5    -0.242882818616E+04    0.56838E-05   -0.11863E-04  1653   0.104E-02    0.246E-02
DAV:   6    -0.242882817928E+04    0.68733E-05   -0.53855E-05  1491   0.799E-03 
  63 F= -.24288282E+04 E0= -.24289123E+04  d E =-.996984E-03
 trial-energy change:   -0.000997  1 .order   -0.001011   -0.001328   -0.000695
 step:   0.7228(harm=  0.7228)  dis= 0.00470  next Energy= -2428.828574 (dE=-0.139E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242882832691E+04   -0.14075E-03   -0.15738E-01  1704   0.476E-01    0.120E-01
DAV:   2    -0.242882872484E+04   -0.39793E-03   -0.52860E-03  2058   0.754E-02    0.113E-01
DAV:   3    -0.242882856348E+04    0.16136E-03   -0.16061E-03  2220   0.300E-02    0.569E-02
DAV:   4    -0.242882853743E+04    0.26046E-04   -0.29015E-04  2031   0.143E-02    0.358E-02
DAV:   5    -0.242882853080E+04    0.66307E-05   -0.14466E-04  1770   0.116E-02    0.273E-02
DAV:   6    -0.242882852191E+04    0.88919E-05   -0.67921E-05  1626   0.932E-03 
  64 F= -.24288285E+04 E0= -.24289128E+04  d E =-.133961E-02
 curvature:  -1.30 expect dE=-0.496E-02 dE for cont linesearch -0.294E-06
 trial: gam= 1.03285 g(F)=  0.380E-02 g(S)=  0.000E+00 ort =-0.560E-04 (trialstep = 0.316E+00)
 search vector abs. value=  0.185E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242882917378E+04   -0.64298E-03   -0.15763E-01  1704   0.474E-01    0.101E-01
DAV:   2    -0.242882948679E+04   -0.31300E-03   -0.38278E-03  2031   0.668E-02    0.682E-02
DAV:   3    -0.242882945007E+04    0.36721E-04   -0.50512E-04  2193   0.206E-02    0.511E-02
DAV:   4    -0.242882941805E+04    0.32013E-04   -0.17456E-04  1806   0.113E-02    0.269E-02
DAV:   5    -0.242882942276E+04   -0.47091E-05   -0.13624E-04  1923   0.109E-02    0.298E-02
DAV:   6    -0.242882941163E+04    0.11137E-04   -0.72610E-05  1392   0.759E-03    0.759E-03
DAV:   7    -0.242882941247E+04   -0.84237E-06   -0.95859E-06  1032   0.323E-03 
  65 F= -.24288294E+04 E0= -.24289136E+04  d E =-.890558E-03
 trial-energy change:   -0.000891  1 .order   -0.000903   -0.001181   -0.000624
 step:   0.6690(harm=  0.6690)  dis= 0.00474  next Energy= -2428.829774 (dE=-0.125E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242882947045E+04   -0.58827E-04   -0.19821E-01  1704   0.532E-01    0.112E-01
DAV:   2    -0.242882987150E+04   -0.40104E-03   -0.48499E-03  2040   0.752E-02    0.778E-02
DAV:   3    -0.242882981915E+04    0.52348E-04   -0.64378E-04  2211   0.235E-02    0.572E-02
DAV:   4    -0.242882977882E+04    0.40327E-04   -0.21662E-04  1986   0.127E-02    0.302E-02
DAV:   5    -0.242882978442E+04   -0.55976E-05   -0.17578E-04  1986   0.122E-02    0.342E-02
DAV:   6    -0.242882976929E+04    0.15126E-04   -0.93456E-05  1491   0.868E-03    0.823E-03
DAV:   7    -0.242882977048E+04   -0.11920E-05   -0.12281E-05  1104   0.382E-03 
  66 F= -.24288298E+04 E0= -.24289139E+04  d E =-.124857E-02
 curvature:  -1.65 expect dE=-0.556E-02 dE for cont linesearch -0.507E-06
 trial: gam= 0.78557 g(F)=  0.336E-02 g(S)=  0.000E+00 ort = 0.753E-04 (trialstep = 0.386E+00)
 search vector abs. value=  0.149E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883045097E+04   -0.68168E-03   -0.18910E-01  1704   0.523E-01    0.108E-01
DAV:   2    -0.242883081918E+04   -0.36821E-03   -0.43860E-03  2013   0.726E-02    0.598E-02
DAV:   3    -0.242883079051E+04    0.28670E-04   -0.20419E-04  2112   0.176E-02    0.466E-02
DAV:   4    -0.242883076383E+04    0.26679E-04   -0.11112E-04  1896   0.127E-02    0.284E-02
DAV:   5    -0.242883075554E+04    0.82942E-05   -0.91126E-05  1977   0.120E-02 
  67 F= -.24288308E+04 E0= -.24289150E+04  d E =-.985056E-03
 trial-energy change:   -0.000985  1 .order   -0.000970   -0.001321   -0.000619
 step:   0.7271(harm=  0.7271)  dis= 0.00403  next Energy= -2428.831014 (dE=-0.124E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883082520E+04   -0.61368E-04   -0.14746E-01  1704   0.462E-01    0.979E-02
DAV:   2    -0.242883111189E+04   -0.28669E-03   -0.34627E-03  2013   0.644E-02    0.540E-02
DAV:   3    -0.242883109165E+04    0.20239E-04   -0.23156E-04  2175   0.160E-02    0.443E-02
DAV:   4    -0.242883106793E+04    0.23725E-04   -0.14240E-04  1743   0.114E-02    0.271E-02
DAV:   5    -0.242883106324E+04    0.46852E-05   -0.11421E-04  1959   0.119E-02    0.227E-02
DAV:   6    -0.242883105724E+04    0.60053E-05   -0.50847E-05  1374   0.668E-03 
  68 F= -.24288311E+04 E0= -.24289155E+04  d E =-.128675E-02
 curvature:  -1.58 expect dE=-0.493E-02 dE for cont linesearch -0.160E-05
 trial: gam= 0.93775 g(F)=  0.311E-02 g(S)=  0.000E+00 ort = 0.123E-03 (trialstep = 0.412E+00)
 search vector abs. value=  0.165E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883167663E+04   -0.61338E-03   -0.22280E-01  1704   0.567E-01    0.124E-01
DAV:   2    -0.242883211327E+04   -0.43664E-03   -0.55403E-03  2013   0.804E-02    0.661E-02
DAV:   3    -0.242883207227E+04    0.41001E-04   -0.43166E-04  2094   0.199E-02    0.450E-02
DAV:   4    -0.242883205245E+04    0.19820E-04   -0.18708E-04  2022   0.130E-02    0.294E-02
DAV:   5    -0.242883205079E+04    0.16601E-05   -0.15621E-04  2022   0.114E-02    0.271E-02
DAV:   6    -0.242883204357E+04    0.72138E-05   -0.74553E-05  1284   0.661E-03 
  69 F= -.24288320E+04 E0= -.24289163E+04  d E =-.986333E-03
 trial-energy change:   -0.000986  1 .order   -0.000984   -0.001329   -0.000639
 step:   0.7933(harm=  0.7933)  dis= 0.00448  next Energy= -2428.832338 (dE=-0.128E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883201892E+04    0.31861E-04   -0.19127E-01  1704   0.525E-01    0.116E-01
DAV:   2    -0.242883239241E+04   -0.37348E-03   -0.48206E-03  2031   0.752E-02    0.620E-02
DAV:   3    -0.242883235535E+04    0.37060E-04   -0.38638E-04  2103   0.190E-02    0.416E-02
DAV:   4    -0.242883233570E+04    0.19654E-04   -0.15110E-04  1914   0.125E-02    0.267E-02
DAV:   5    -0.242883233030E+04    0.53982E-05   -0.10825E-04  1995   0.113E-02    0.210E-02
DAV:   6    -0.242883232613E+04    0.41643E-05   -0.54592E-05  1239   0.617E-03 
  70 F= -.24288323E+04 E0= -.24289164E+04  d E =-.126889E-02
 curvature:  -2.02 expect dE=-0.699E-02 dE for cont linesearch -0.300E-06
 trial: gam= 1.18667 g(F)=  0.346E-02 g(S)=  0.000E+00 ort =-0.494E-04 (trialstep = 0.303E+00)
 search vector abs. value=  0.265E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883283797E+04   -0.50767E-03   -0.19214E-01  1704   0.523E-01    0.101E-01
DAV:   2    -0.242883321834E+04   -0.38037E-03   -0.44465E-03  1986   0.716E-02    0.582E-02
DAV:   3    -0.242883320035E+04    0.17994E-04   -0.30185E-04  2175   0.150E-02    0.499E-02
DAV:   4    -0.242883318610E+04    0.14248E-04   -0.29745E-04  1797   0.117E-02    0.375E-02
DAV:   5    -0.242883317521E+04    0.10888E-04   -0.11701E-04  1968   0.122E-02    0.136E-02
DAV:   6    -0.242883317410E+04    0.11139E-05   -0.33375E-05  1374   0.606E-03 
  71 F= -.24288332E+04 E0= -.24289172E+04  d E =-.847966E-03
 trial-energy change:   -0.000848  1 .order   -0.000844   -0.001030   -0.000657
 step:   0.8357(harm=  0.8357)  dis= 0.00573  next Energy= -2428.833747 (dE=-0.142E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883276008E+04    0.41514E-03   -0.59477E-01  1704   0.920E-01    0.178E-01
DAV:   2    -0.242883393699E+04   -0.11769E-02   -0.13758E-02  1986   0.126E-01    0.103E-01
DAV:   3    -0.242883388122E+04    0.55767E-04   -0.95211E-04  2211   0.268E-02    0.885E-02
DAV:   4    -0.242883383362E+04    0.47607E-04   -0.91967E-04  2301   0.208E-02    0.648E-02
DAV:   5    -0.242883380101E+04    0.32604E-04   -0.33860E-04  2013   0.213E-02    0.238E-02
DAV:   6    -0.242883379743E+04    0.35801E-05   -0.10840E-04  2004   0.108E-02    0.131E-02
DAV:   7    -0.242883379537E+04    0.20663E-05   -0.12128E-05  1104   0.510E-03 
  72 F= -.24288338E+04 E0= -.24289177E+04  d E =-.146923E-02
 curvature:  -3.26 expect dE=-0.166E-01 dE for cont linesearch -0.192E-05
 trial: gam= 1.34034 g(F)=  0.510E-02 g(S)=  0.000E+00 ort = 0.125E-03 (trialstep = 0.205E+00)
 search vector abs. value=  0.531E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883444599E+04   -0.64855E-03   -0.17034E-01  1704   0.495E-01    0.102E-01
DAV:   2    -0.242883479526E+04   -0.34927E-03   -0.42138E-03  1995   0.699E-02    0.698E-02
DAV:   3    -0.242883475945E+04    0.35806E-04   -0.51350E-04  2112   0.221E-02    0.533E-02
DAV:   4    -0.242883472804E+04    0.31413E-04   -0.18549E-04  1707   0.127E-02    0.312E-02
DAV:   5    -0.242883472833E+04   -0.29174E-06   -0.16880E-04  1932   0.112E-02    0.288E-02
DAV:   6    -0.242883472017E+04    0.81602E-05   -0.82569E-05  1527   0.758E-03 
  73 F= -.24288347E+04 E0= -.24289189E+04  d E =-.924801E-03
 trial-energy change:   -0.000925  1 .order   -0.000927   -0.001078   -0.000776
 step:   0.7314(harm=  0.7314)  dis= 0.00700  next Energy= -2428.835722 (dE=-0.193E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883391124E+04    0.81709E-03   -0.11284E+00  1704   0.127E+00    0.262E-01
DAV:   2    -0.242883616520E+04   -0.22540E-02   -0.27572E-02  2004   0.180E-01    0.181E-01
DAV:   3    -0.242883593382E+04    0.23138E-03   -0.35093E-03  2112   0.573E-02    0.137E-01
DAV:   4    -0.242883571203E+04    0.22179E-03   -0.12150E-03  2121   0.329E-02    0.798E-02
DAV:   5    -0.242883570662E+04    0.54077E-05   -0.11102E-03  2220   0.297E-02    0.771E-02
DAV:   6    -0.242883564162E+04    0.65001E-04   -0.59502E-04  2112   0.208E-02    0.271E-02
DAV:   7    -0.242883563835E+04    0.32710E-05   -0.95297E-05  1932   0.977E-03 
  74 F= -.24288356E+04 E0= -.24289203E+04  d E =-.184298E-02
 curvature:  -3.68 expect dE=-0.180E-01 dE for cont linesearch -0.406E-05
 trial: gam= 1.03106 g(F)=  0.490E-02 g(S)=  0.000E+00 ort =-0.242E-03 (trialstep = 0.270E+00)
 search vector abs. value=  0.608E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883610832E+04   -0.46670E-03   -0.32835E-01  1704   0.689E-01    0.140E-01
DAV:   2    -0.242883678988E+04   -0.68156E-03   -0.76913E-03  1977   0.951E-02    0.939E-02
DAV:   3    -0.242883672405E+04    0.65839E-04   -0.61545E-04  2085   0.275E-02    0.687E-02
DAV:   4    -0.242883666568E+04    0.58368E-04   -0.16428E-04  2022   0.153E-02    0.359E-02
DAV:   5    -0.242883666136E+04    0.43163E-05   -0.12515E-04  2013   0.137E-02    0.146E-02
DAV:   6    -0.242883665932E+04    0.20395E-05   -0.37846E-05  1320   0.644E-03 
  75 F= -.24288367E+04 E0= -.24289215E+04  d E =-.102097E-02
 trial-energy change:   -0.001021  1 .order   -0.001006   -0.001258   -0.000755
 step:   0.6765(harm=  0.6765)  dis= 0.00707  next Energy= -2428.837211 (dE=-0.157E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883607572E+04    0.58564E-03   -0.73950E-01  1704   0.103E+00    0.209E-01
DAV:   2    -0.242883759262E+04   -0.15169E-02   -0.17079E-02  1959   0.142E-01    0.140E-01
DAV:   3    -0.242883743980E+04    0.15281E-03   -0.13255E-03  2103   0.414E-02    0.103E-01
DAV:   4    -0.242883730742E+04    0.13238E-03   -0.35908E-04  2076   0.228E-02    0.534E-02
DAV:   5    -0.242883729673E+04    0.10691E-04   -0.28106E-04  2022   0.204E-02    0.219E-02
DAV:   6    -0.242883729278E+04    0.39563E-05   -0.91775E-05  1932   0.985E-03 
  76 F= -.24288373E+04 E0= -.24289223E+04  d E =-.165443E-02
 curvature:  -4.42 expect dE=-0.176E-01 dE for cont linesearch -0.488E-06
 trial: gam= 0.64935 g(F)=  0.398E-02 g(S)=  0.000E+00 ort = 0.819E-04 (trialstep = 0.352E+00)
 search vector abs. value=  0.297E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883791797E+04   -0.62123E-03   -0.28685E-01  1704   0.641E-01    0.140E-01
DAV:   2    -0.242883855103E+04   -0.63307E-03   -0.78312E-03  2004   0.939E-02    0.119E-01
DAV:   3    -0.242883845854E+04    0.92495E-04   -0.21872E-03  2328   0.330E-02    0.890E-02
DAV:   4    -0.242883837811E+04    0.80433E-04   -0.52298E-04  2238   0.179E-02    0.385E-02
DAV:   5    -0.242883837916E+04   -0.10563E-05   -0.18711E-04  2022   0.158E-02    0.292E-02
DAV:   6    -0.242883836702E+04    0.12144E-04   -0.75620E-05  1905   0.103E-02    0.119E-02
DAV:   7    -0.242883836621E+04    0.81140E-06   -0.16631E-05  1158   0.467E-03 
  77 F= -.24288384E+04 E0= -.24289231E+04  d E =-.107343E-02
 trial-energy change:   -0.001073  1 .order   -0.001064   -0.001420   -0.000708
 step:   0.7019(harm=  0.7019)  dis= 0.00465  next Energy= -2428.838710 (dE=-0.142E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883826945E+04    0.97573E-04   -0.28454E-01  1704   0.639E-01    0.138E-01
DAV:   2    -0.242883887307E+04   -0.60363E-03   -0.74829E-03  2004   0.926E-02    0.108E-01
DAV:   3    -0.242883880165E+04    0.71424E-04   -0.18040E-03  2328   0.314E-02    0.866E-02
DAV:   4    -0.242883872117E+04    0.80477E-04   -0.52040E-04  2229   0.178E-02    0.389E-02
DAV:   5    -0.242883871875E+04    0.24207E-05   -0.19499E-04  2013   0.160E-02    0.291E-02
DAV:   6    -0.242883870584E+04    0.12912E-04   -0.78420E-05  1932   0.107E-02    0.120E-02
DAV:   7    -0.242883870490E+04    0.93767E-06   -0.18108E-05  1194   0.494E-03 
  78 F= -.24288387E+04 E0= -.24289231E+04  d E =-.141212E-02
 curvature:  -2.58 expect dE=-0.123E-01 dE for cont linesearch -0.355E-06
 trial: gam= 1.26883 g(F)=  0.476E-02 g(S)=  0.000E+00 ort =-0.639E-04 (trialstep = 0.239E+00)
 search vector abs. value=  0.525E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883928972E+04   -0.58389E-03   -0.22314E-01  1704   0.568E-01    0.110E-01
DAV:   2    -0.242883973938E+04   -0.44966E-03   -0.53105E-03  1986   0.779E-02    0.868E-02
DAV:   3    -0.242883969975E+04    0.39638E-04   -0.10586E-03  2346   0.227E-02    0.700E-02
DAV:   4    -0.242883965056E+04    0.49188E-04   -0.31729E-04  2076   0.139E-02    0.327E-02
DAV:   5    -0.242883965787E+04   -0.73145E-05   -0.12239E-04  2004   0.127E-02    0.278E-02
DAV:   6    -0.242883964613E+04    0.11745E-04   -0.45503E-05  1491   0.804E-03    0.762E-03
DAV:   7    -0.242883964633E+04   -0.20230E-06   -0.85153E-06  1014   0.348E-03 
  79 F= -.24288396E+04 E0= -.24289239E+04  d E =-.941430E-03
 trial-energy change:   -0.000941  1 .order   -0.000943   -0.001119   -0.000767
 step:   0.7591(harm=  0.7591)  dis= 0.00691  next Energy= -2428.840483 (dE=-0.178E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242883880510E+04    0.84103E-03   -0.10563E+00  1704   0.124E+00    0.237E-01
DAV:   2    -0.242884089826E+04   -0.20932E-02   -0.24786E-02  1995   0.169E-01    0.187E-01
DAV:   3    -0.242884072532E+04    0.17294E-03   -0.52418E-03  2346   0.493E-02    0.152E-01
DAV:   4    -0.242884048276E+04    0.24256E-03   -0.13974E-03  2346   0.302E-02    0.693E-02
DAV:   5    -0.242884050880E+04   -0.26039E-04   -0.52988E-04  2040   0.275E-02    0.575E-02
DAV:   6    -0.242884045883E+04    0.49974E-04   -0.21190E-04  2112   0.175E-02    0.177E-02
DAV:   7    -0.242884045820E+04    0.62758E-06   -0.40086E-05  1662   0.779E-03 
  80 F= -.24288405E+04 E0= -.24289243E+04  d E =-.175330E-02
 curvature:  -4.25 expect dE=-0.203E-01 dE for cont linesearch -0.376E-06
 trial: gam= 0.93152 g(F)=  0.478E-02 g(S)=  0.000E+00 ort =-0.681E-04 (trialstep = 0.343E+00)
 search vector abs. value=  0.502E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884090547E+04   -0.44664E-03   -0.47756E-01  1704   0.834E-01    0.165E-01
DAV:   2    -0.242884182449E+04   -0.91902E-03   -0.10700E-02  1959   0.114E-01    0.925E-02
DAV:   3    -0.242884177962E+04    0.44868E-04   -0.68685E-04  2202   0.281E-02    0.797E-02
DAV:   4    -0.242884172488E+04    0.54740E-04   -0.59293E-04  2265   0.201E-02    0.541E-02
DAV:   5    -0.242884171359E+04    0.11291E-04   -0.39547E-04  2103   0.186E-02    0.342E-02
DAV:   6    -0.242884170151E+04    0.12074E-04   -0.14200E-04  1950   0.106E-02    0.125E-02
DAV:   7    -0.242884170099E+04    0.52799E-06   -0.17409E-05  1131   0.468E-03 
  81 F= -.24288417E+04 E0= -.24289256E+04  d E =-.124279E-02
 trial-energy change:   -0.001243  1 .order   -0.001234   -0.001617   -0.000850
 step:   0.7233(harm=  0.7233)  dis= 0.00551  next Energy= -2428.842163 (dE=-0.171E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884121696E+04    0.48455E-03   -0.58727E-01  1704   0.924E-01    0.183E-01
DAV:   2    -0.242884234788E+04   -0.11309E-02   -0.13180E-02  1959   0.126E-01    0.103E-01
DAV:   3    -0.242884229796E+04    0.49924E-04   -0.94124E-04  2256   0.318E-02    0.927E-02
DAV:   4    -0.242884222159E+04    0.76369E-04   -0.81473E-04  2274   0.224E-02    0.600E-02
DAV:   5    -0.242884220827E+04    0.13313E-04   -0.46691E-04  2094   0.206E-02    0.370E-02
DAV:   6    -0.242884219390E+04    0.14374E-04   -0.16279E-04  2067   0.119E-02    0.142E-02
DAV:   7    -0.242884219289E+04    0.10055E-05   -0.21236E-05  1221   0.519E-03 
  82 F= -.24288422E+04 E0= -.24289262E+04  d E =-.173470E-02
 curvature:  -3.85 expect dE=-0.193E-01 dE for cont linesearch -0.127E-07
 trial: gam= 1.01848 g(F)=  0.500E-02 g(S)=  0.000E+00 ort = 0.129E-04 (trialstep = 0.368E+00)
 search vector abs. value=  0.571E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884253144E+04   -0.33754E-03   -0.62847E-01  1704   0.953E-01    0.185E-01
DAV:   2    -0.242884375857E+04   -0.12271E-02   -0.14265E-02  1968   0.130E-01    0.116E-01
DAV:   3    -0.242884371550E+04    0.43066E-04   -0.16217E-03  2346   0.351E-02    0.112E-01
DAV:   4    -0.242884360018E+04    0.11532E-03   -0.11163E-03  2337   0.234E-02    0.607E-02
DAV:   5    -0.242884359440E+04    0.57872E-05   -0.45065E-04  2022   0.208E-02    0.333E-02
DAV:   6    -0.242884357933E+04    0.15069E-04   -0.16139E-04  2067   0.121E-02    0.123E-02
DAV:   7    -0.242884357885E+04    0.47276E-06   -0.15693E-05  1131   0.506E-03 
  83 F= -.24288436E+04 E0= -.24289277E+04  d E =-.138596E-02
 trial-energy change:   -0.001386  1 .order   -0.001372   -0.001848   -0.000896
 step:   0.7154(harm=  0.7154)  dis= 0.00585  next Energy= -2428.843987 (dE=-0.179E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884308102E+04    0.49831E-03   -0.55770E-01  1704   0.898E-01    0.175E-01
DAV:   2    -0.242884417282E+04   -0.10918E-02   -0.12682E-02  1968   0.123E-01    0.109E-01
DAV:   3    -0.242884413389E+04    0.38929E-04   -0.14608E-03  2328   0.336E-02    0.105E-01
DAV:   4    -0.242884402833E+04    0.10556E-03   -0.98771E-04  2319   0.224E-02    0.572E-02
DAV:   5    -0.242884402332E+04    0.50086E-05   -0.41400E-04  2040   0.200E-02    0.336E-02
DAV:   6    -0.242884400774E+04    0.15583E-04   -0.15199E-04  2067   0.120E-02    0.124E-02
DAV:   7    -0.242884400727E+04    0.46485E-06   -0.16701E-05  1203   0.513E-03 
  84 F= -.24288440E+04 E0= -.24289282E+04  d E =-.181438E-02
 curvature:  -4.07 expect dE=-0.205E-01 dE for cont linesearch -0.223E-06
 trial: gam= 1.01745 g(F)=  0.502E-02 g(S)=  0.000E+00 ort =-0.559E-04 (trialstep = 0.390E+00)
 search vector abs. value=  0.640E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884414743E+04   -0.13969E-03   -0.74514E-01  1704   0.104E+00    0.205E-01
DAV:   2    -0.242884556419E+04   -0.14168E-02   -0.16480E-02  1941   0.140E-01    0.113E-01
DAV:   3    -0.242884546689E+04    0.97296E-04   -0.56325E-04  2094   0.276E-02    0.800E-02
DAV:   4    -0.242884543591E+04    0.30984E-04   -0.44404E-04  2238   0.230E-02    0.639E-02
DAV:   5    -0.242884539508E+04    0.40831E-04   -0.29581E-04  2058   0.207E-02    0.233E-02
DAV:   6    -0.242884539130E+04    0.37741E-05   -0.10145E-04  1968   0.102E-02    0.159E-02
DAV:   7    -0.242884538892E+04    0.23846E-05   -0.20803E-05  1077   0.552E-03 
  85 F= -.24288454E+04 E0= -.24289295E+04  d E =-.138165E-02
 trial-energy change:   -0.001382  1 .order   -0.001367   -0.001940   -0.000794
 step:   0.6608(harm=  0.6608)  dis= 0.00540  next Energy= -2428.845649 (dE=-0.164E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884506521E+04    0.32609E-03   -0.35734E-01  1704   0.721E-01    0.143E-01
DAV:   2    -0.242884574769E+04   -0.68248E-03   -0.79277E-03  1959   0.972E-02    0.777E-02
DAV:   3    -0.242884569968E+04    0.48015E-04   -0.25086E-04  2103   0.197E-02    0.550E-02
DAV:   4    -0.242884568597E+04    0.13712E-04   -0.21853E-04  2121   0.171E-02    0.455E-02
DAV:   5    -0.242884566230E+04    0.23661E-04   -0.18833E-04  2085   0.168E-02    0.229E-02
DAV:   6    -0.242884565839E+04    0.39175E-05   -0.87144E-05  1734   0.816E-03 
  86 F= -.24288457E+04 E0= -.24289295E+04  d E =-.165111E-02
 curvature:  -4.26 expect dE=-0.200E-01 dE for cont linesearch -0.118E-07
 trial: gam= 0.91201 g(F)=  0.471E-02 g(S)=  0.000E+00 ort = 0.133E-04 (trialstep = 0.445E+00)
 search vector abs. value=  0.580E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884573424E+04   -0.71931E-04   -0.86260E-01  1704   0.112E+00    0.217E-01
DAV:   2    -0.242884735675E+04   -0.16225E-02   -0.18789E-02  1950   0.151E-01    0.117E-01
DAV:   3    -0.242884723255E+04    0.12420E-03   -0.36980E-04  2094   0.264E-02    0.766E-02
DAV:   4    -0.242884724138E+04   -0.88286E-05   -0.44626E-04  2220   0.274E-02    0.671E-02
DAV:   5    -0.242884717772E+04    0.63654E-04   -0.27260E-04  2103   0.207E-02    0.200E-02
DAV:   6    -0.242884717654E+04    0.11823E-05   -0.62800E-05  1914   0.903E-03 
  87 F= -.24288472E+04 E0= -.24289307E+04  d E =-.151816E-02
 trial-energy change:   -0.001518  1 .order   -0.001509   -0.002099   -0.000919
 step:   0.7905(harm=  0.7905)  dis= 0.00555  next Energy= -2428.847525 (dE=-0.187E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884665544E+04    0.52228E-03   -0.52261E-01  1704   0.874E-01    0.172E-01
DAV:   2    -0.242884765327E+04   -0.99783E-03   -0.11517E-02  1950   0.118E-01    0.918E-02
DAV:   3    -0.242884758122E+04    0.72045E-04   -0.24506E-04  2094   0.213E-02    0.613E-02
DAV:   4    -0.242884758628E+04   -0.50555E-05   -0.31530E-04  2274   0.209E-02    0.570E-02
DAV:   5    -0.242884754620E+04    0.40082E-04   -0.25401E-04  2139   0.171E-02    0.203E-02
DAV:   6    -0.242884754465E+04    0.15479E-05   -0.67444E-05  1626   0.794E-03 
  88 F= -.24288475E+04 E0= -.24289309E+04  d E =-.188626E-02
 curvature:  -4.85 expect dE=-0.247E-01 dE for cont linesearch -0.156E-07
 trial: gam= 1.06214 g(F)=  0.508E-02 g(S)=  0.000E+00 ort = 0.137E-04 (trialstep = 0.422E+00)
 search vector abs. value=  0.705E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884745942E+04    0.86780E-04   -0.93929E-01  1704   0.117E+00    0.228E-01
DAV:   2    -0.242884921956E+04   -0.17601E-02   -0.20780E-02  1968   0.159E-01    0.132E-01
DAV:   3    -0.242884912396E+04    0.95599E-04   -0.14568E-03  2220   0.359E-02    0.110E-01
DAV:   4    -0.242884904060E+04    0.83362E-04   -0.13833E-03  2283   0.279E-02    0.800E-02
DAV:   5    -0.242884900617E+04    0.34434E-04   -0.63396E-04  2112   0.263E-02    0.398E-02
DAV:   6    -0.242884899045E+04    0.15714E-04   -0.19800E-04  2067   0.145E-02    0.176E-02
DAV:   7    -0.242884898810E+04    0.23492E-05   -0.25306E-05  1347   0.594E-03 
  89 F= -.24288490E+04 E0= -.24289322E+04  d E =-.144345E-02
 trial-energy change:   -0.001443  1 .order   -0.001422   -0.002153   -0.000690
 step:   0.6213(harm=  0.6213)  dis= 0.00494  next Energy= -2428.849129 (dE=-0.158E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884881454E+04    0.17591E-03   -0.20887E-01  1704   0.553E-01    0.109E-01
DAV:   2    -0.242884921635E+04   -0.40181E-03   -0.46738E-03  1977   0.753E-02    0.629E-02
DAV:   3    -0.242884919657E+04    0.19779E-04   -0.32814E-04  2193   0.178E-02    0.533E-02
DAV:   4    -0.242884917197E+04    0.24602E-04   -0.26747E-04  1761   0.138E-02    0.357E-02
DAV:   5    -0.242884916671E+04    0.52580E-05   -0.14930E-04  2013   0.134E-02    0.219E-02
DAV:   6    -0.242884916125E+04    0.54599E-05   -0.50407E-05  1473   0.734E-03 
  90 F= -.24288492E+04 E0= -.24289324E+04  d E =-.161660E-02
 curvature:  -4.30 expect dE=-0.181E-01 dE for cont linesearch -0.241E-08
 trial: gam= 0.81283 g(F)=  0.421E-02 g(S)=  0.000E+00 ort = 0.629E-05 (trialstep = 0.462E+00)
 search vector abs. value=  0.508E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242884920803E+04   -0.41316E-04   -0.79762E-01  1704   0.108E+00    0.210E-01
DAV:   2    -0.242885069514E+04   -0.14871E-02   -0.17422E-02  1959   0.146E-01    0.126E-01
DAV:   3    -0.242885060740E+04    0.87746E-04   -0.97312E-04  2193   0.341E-02    0.103E-01
DAV:   4    -0.242885050098E+04    0.10641E-03   -0.64059E-04  2256   0.243E-02    0.640E-02
DAV:   5    -0.242885049086E+04    0.10128E-04   -0.57258E-04  2112   0.233E-02    0.454E-02
DAV:   6    -0.242885046784E+04    0.23017E-04   -0.22724E-04  2103   0.131E-02    0.160E-02
DAV:   7    -0.242885046716E+04    0.68369E-06   -0.23373E-05  1311   0.598E-03 
  91 F= -.24288505E+04 E0= -.24289335E+04  d E =-.130591E-02
 trial-energy change:   -0.001306  1 .order   -0.001281   -0.001949   -0.000614
 step:   0.6745(harm=  0.6745)  dis= 0.00452  next Energy= -2428.850584 (dE=-0.142E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885034305E+04    0.12479E-03   -0.16871E-01  1704   0.498E-01    0.974E-02
DAV:   2    -0.242885066399E+04   -0.32095E-03   -0.37307E-03  1968   0.675E-02    0.584E-02
DAV:   3    -0.242885064386E+04    0.20136E-04   -0.19675E-04  2139   0.161E-02    0.475E-02
DAV:   4    -0.242885061928E+04    0.24582E-04   -0.12492E-04  1698   0.117E-02    0.290E-02
DAV:   5    -0.242885061387E+04    0.54052E-05   -0.10552E-04  1950   0.117E-02    0.188E-02
DAV:   6    -0.242885060998E+04    0.38867E-05   -0.45325E-05  1284   0.631E-03 
  92 F= -.24288506E+04 E0= -.24289335E+04  d E =-.144874E-02
 curvature:  -4.06 expect dE=-0.174E-01 dE for cont linesearch -0.671E-07
 trial: gam= 1.04369 g(F)=  0.428E-02 g(S)=  0.000E+00 ort =-0.290E-04 (trialstep = 0.430E+00)
 search vector abs. value=  0.596E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885065627E+04   -0.42395E-04   -0.80569E-01  1704   0.109E+00    0.206E-01
DAV:   2    -0.242885213285E+04   -0.14766E-02   -0.17451E-02  1959   0.145E-01    0.120E-01
DAV:   3    -0.242885204212E+04    0.90737E-04   -0.91163E-04  2202   0.305E-02    0.954E-02
DAV:   4    -0.242885198849E+04    0.53629E-04   -0.90640E-04  2319   0.238E-02    0.751E-02
DAV:   5    -0.242885195646E+04    0.32028E-04   -0.62611E-04  2130   0.230E-02    0.384E-02
DAV:   6    -0.242885194178E+04    0.14677E-04   -0.16755E-04  2049   0.126E-02    0.160E-02
DAV:   7    -0.242885193994E+04    0.18367E-05   -0.20696E-05  1212   0.591E-03 
  93 F= -.24288519E+04 E0= -.24289348E+04  d E =-.132996E-02
 trial-energy change:   -0.001330  1 .order   -0.001303   -0.001829   -0.000777
 step:   0.7483(harm=  0.7483)  dis= 0.00551  next Energy= -2428.852200 (dE=-0.159E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885153339E+04    0.40839E-03   -0.43969E-01  1704   0.803E-01    0.153E-01
DAV:   2    -0.242885235176E+04   -0.81837E-03   -0.95619E-03  1959   0.108E-01    0.883E-02
DAV:   3    -0.242885230147E+04    0.50287E-04   -0.43779E-04  2202   0.225E-02    0.700E-02
DAV:   4    -0.242885227283E+04    0.28644E-04   -0.45881E-04  2292   0.176E-02    0.546E-02
DAV:   5    -0.242885225512E+04    0.17710E-04   -0.32956E-04  2112   0.168E-02    0.282E-02
DAV:   6    -0.242885224727E+04    0.78494E-05   -0.86820E-05  1644   0.912E-03 
  94 F= -.24288522E+04 E0= -.24289351E+04  d E =-.163728E-02
 curvature:  -5.25 expect dE=-0.240E-01 dE for cont linesearch -0.545E-08
 trial: gam= 1.03583 g(F)=  0.458E-02 g(S)=  0.000E+00 ort = 0.787E-05 (trialstep = 0.430E+00)
 search vector abs. value=  0.685E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885221595E+04    0.39164E-04   -0.91955E-01  1704   0.116E+00    0.222E-01
DAV:   2    -0.242885390270E+04   -0.16867E-02   -0.19757E-02  1950   0.155E-01    0.127E-01
DAV:   3    -0.242885380097E+04    0.10173E-03   -0.90842E-04  2166   0.327E-02    0.981E-02
DAV:   4    -0.242885375593E+04    0.45035E-04   -0.11161E-03  2328   0.282E-02    0.826E-02
DAV:   5    -0.242885370321E+04    0.52720E-04   -0.73260E-04  2148   0.263E-02    0.372E-02
DAV:   6    -0.242885369448E+04    0.87266E-05   -0.19621E-04  2040   0.130E-02    0.189E-02
DAV:   7    -0.242885369124E+04    0.32457E-05   -0.23357E-05  1266   0.618E-03 
  95 F= -.24288537E+04 E0= -.24289368E+04  d E =-.144397E-02
 trial-energy change:   -0.001444  1 .order   -0.001416   -0.001972   -0.000860
 step:   0.7619(harm=  0.7619)  dis= 0.00604  next Energy= -2428.853997 (dE=-0.175E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885313082E+04    0.56367E-03   -0.55101E-01  1704   0.899E-01    0.172E-01
DAV:   2    -0.242885415089E+04   -0.10201E-02   -0.11861E-02  1950   0.120E-01    0.977E-02
DAV:   3    -0.242885408649E+04    0.64396E-04   -0.47301E-04  2130   0.254E-02    0.741E-02
DAV:   4    -0.242885405997E+04    0.26524E-04   -0.57299E-04  2274   0.221E-02    0.621E-02
DAV:   5    -0.242885402632E+04    0.33647E-04   -0.41689E-04  2130   0.208E-02    0.294E-02
DAV:   6    -0.242885402092E+04    0.53977E-05   -0.11730E-04  1986   0.101E-02    0.151E-02
DAV:   7    -0.242885401837E+04    0.25505E-05   -0.13821E-05  1095   0.498E-03 
  96 F= -.24288540E+04 E0= -.24289375E+04  d E =-.177111E-02
 curvature:  -5.68 expect dE=-0.309E-01 dE for cont linesearch -0.140E-08
 trial: gam= 1.20980 g(F)=  0.543E-02 g(S)=  0.000E+00 ort =-0.410E-05 (trialstep = 0.322E+00)
 search vector abs. value=  0.106E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885411263E+04   -0.91706E-04   -0.80498E-01  1704   0.109E+00    0.199E-01
DAV:   2    -0.242885557486E+04   -0.14622E-02   -0.16867E-02  1923   0.143E-01    0.113E-01
DAV:   3    -0.242885545938E+04    0.11548E-03   -0.31785E-04  2076   0.235E-02    0.729E-02
DAV:   4    -0.242885549278E+04   -0.33401E-04   -0.83060E-04  2292   0.278E-02    0.851E-02
DAV:   5    -0.242885540790E+04    0.84877E-04   -0.60889E-04  2310   0.202E-02    0.223E-02
DAV:   6    -0.242885541295E+04   -0.50493E-05   -0.63496E-05  1689   0.809E-03 
  97 F= -.24288554E+04 E0= -.24289389E+04  d E =-.139458E-02
 trial-energy change:   -0.001395  1 .order   -0.001381   -0.001744   -0.001018
 step:   0.7718(harm=  0.7718)  dis= 0.00754  next Energy= -2428.856112 (dE=-0.209E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885358189E+04    0.18260E-02   -0.15788E+00  1704   0.152E+00    0.281E-01
DAV:   2    -0.242885645604E+04   -0.28742E-02   -0.33210E-02  1923   0.201E-01    0.158E-01
DAV:   3    -0.242885624266E+04    0.21338E-03   -0.76752E-04  2076   0.344E-02    0.106E-01
DAV:   4    -0.242885631440E+04   -0.71733E-04   -0.20928E-03  2382   0.380E-02    0.128E-01
DAV:   5    -0.242885612515E+04    0.18925E-03   -0.13523E-03  2328   0.314E-02    0.302E-02
DAV:   6    -0.242885613939E+04   -0.14242E-04   -0.16312E-04  1950   0.132E-02    0.219E-02
DAV:   7    -0.242885613513E+04    0.42646E-05   -0.24273E-05  1230   0.666E-03 
  98 F= -.24288561E+04 E0= -.24289395E+04  d E =-.211675E-02
 curvature:  -7.52 expect dE=-0.528E-01 dE for cont linesearch -0.329E-06
 trial: gam= 1.26606 g(F)=  0.702E-02 g(S)=  0.000E+00 ort =-0.680E-04 (trialstep = 0.247E+00)
 search vector abs. value=  0.176E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885625172E+04   -0.11233E-03   -0.79376E-01  1704   0.108E+00    0.200E-01
DAV:   2    -0.242885773230E+04   -0.14806E-02   -0.17012E-02  1941   0.144E-01    0.120E-01
DAV:   3    -0.242885765628E+04    0.76023E-04   -0.73765E-04  2112   0.315E-02    0.932E-02
DAV:   4    -0.242885757928E+04    0.76998E-04   -0.45230E-04  2121   0.242E-02    0.625E-02
DAV:   5    -0.242885756370E+04    0.15581E-04   -0.48080E-04  2049   0.237E-02    0.386E-02
DAV:   6    -0.242885755024E+04    0.13460E-04   -0.18350E-04  2013   0.115E-02    0.170E-02
DAV:   7    -0.242885754848E+04    0.17597E-05   -0.16007E-05  1113   0.504E-03 
  99 F= -.24288575E+04 E0= -.24289408E+04  d E =-.141335E-02
 trial-energy change:   -0.001413  1 .order   -0.001398   -0.001712   -0.001084
 step:   0.6731(harm=  0.6731)  dis= 0.00838  next Energy= -2428.858470 (dE=-0.234E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885466277E+04    0.28875E-02   -0.23679E+00  1704   0.186E+00    0.342E-01
DAV:   2    -0.242885901577E+04   -0.43530E-02   -0.50282E-02  1941   0.247E-01    0.202E-01
DAV:   3    -0.242885875693E+04    0.25883E-03   -0.17080E-03  2112   0.499E-02    0.150E-01
DAV:   4    -0.242885860335E+04    0.15359E-03   -0.11991E-03  2139   0.412E-02    0.110E-01
DAV:   5    -0.242885850554E+04    0.97804E-04   -0.11861E-03  2049   0.401E-02    0.513E-02
DAV:   6    -0.242885849040E+04    0.15147E-04   -0.41167E-04  2040   0.185E-02    0.298E-02
DAV:   7    -0.242885848229E+04    0.81062E-05   -0.46384E-05  1500   0.828E-03 
 100 F= -.24288585E+04 E0= -.24289416E+04  d E =-.234716E-02
 curvature:  -8.55 expect dE=-0.497E-01 dE for cont linesearch -0.202E-06
 trial: gam= 0.81326 g(F)=  0.581E-02 g(S)=  0.000E+00 ort =-0.646E-04 (trialstep = 0.332E+00)
 search vector abs. value=  0.122E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885822960E+04    0.26080E-03   -0.10168E+00  1704   0.122E+00    0.232E-01
DAV:   2    -0.242886012747E+04   -0.18979E-02   -0.21770E-02  1923   0.162E-01    0.127E-01
DAV:   3    -0.242885999222E+04    0.13525E-03   -0.51929E-04  2094   0.279E-02    0.858E-02
DAV:   4    -0.242886004430E+04   -0.52083E-04   -0.14860E-03  2436   0.312E-02    0.106E-01
DAV:   5    -0.242885991053E+04    0.13378E-03   -0.87296E-04  2310   0.253E-02    0.205E-02
DAV:   6    -0.242885992308E+04   -0.12554E-04   -0.87755E-05  1968   0.106E-02    0.165E-02
DAV:   7    -0.242885992089E+04    0.21854E-05   -0.16911E-05  1041   0.550E-03 
 101 F= -.24288599E+04 E0= -.24289432E+04  d E =-.143861E-02
 trial-energy change:   -0.001439  1 .order   -0.001437   -0.001911   -0.000962
 step:   0.6687(harm=  0.6687)  dis= 0.00685  next Energy= -2428.860407 (dE=-0.192E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242885873158E+04    0.11915E-02   -0.10447E+00  1704   0.124E+00    0.234E-01
DAV:   2    -0.242886065647E+04   -0.19249E-02   -0.22157E-02  1932   0.164E-01    0.127E-01
DAV:   3    -0.242886050601E+04    0.15046E-03   -0.41608E-04  2094   0.271E-02    0.818E-02
DAV:   4    -0.242886054532E+04   -0.39304E-04   -0.11753E-03  2319   0.336E-02    0.962E-02
DAV:   5    -0.242886043158E+04    0.11373E-03   -0.81083E-04  2364   0.234E-02    0.226E-02
DAV:   6    -0.242886044051E+04   -0.89243E-05   -0.65609E-05  1887   0.919E-03 
 102 F= -.24288604E+04 E0= -.24289439E+04  d E =-.195822E-02
 curvature:  -7.10 expect dE=-0.459E-01 dE for cont linesearch -0.135E-05
 trial: gam= 1.06192 g(F)=  0.647E-02 g(S)=  0.000E+00 ort = 0.152E-03 (trialstep = 0.338E+00)
 search vector abs. value=  0.145E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886016962E+04    0.26196E-03   -0.12418E+00  1704   0.135E+00    0.250E-01
DAV:   2    -0.242886248683E+04   -0.23172E-02   -0.26927E-02  1941   0.180E-01    0.152E-01
DAV:   3    -0.242886238314E+04    0.10369E-03   -0.19954E-03  2238   0.422E-02    0.132E-01
DAV:   4    -0.242886223775E+04    0.14540E-03   -0.16471E-03  2301   0.320E-02    0.864E-02
DAV:   5    -0.242886221659E+04    0.21154E-04   -0.90928E-04  2112   0.301E-02    0.522E-02
DAV:   6    -0.242886218724E+04    0.29352E-04   -0.30513E-04  2076   0.161E-02    0.206E-02
DAV:   7    -0.242886218462E+04    0.26196E-05   -0.33187E-05  1482   0.675E-03 
 103 F= -.24288622E+04 E0= -.24289459E+04  d E =-.174411E-02
 trial-energy change:   -0.001744  1 .order   -0.001726   -0.002237   -0.001216
 step:   0.7395(harm=  0.7395)  dis= 0.00817  next Energy= -2428.862891 (dE=-0.245E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886013807E+04    0.20492E-02   -0.17621E+00  1704   0.161E+00    0.297E-01
DAV:   2    -0.242886342424E+04   -0.32862E-02   -0.38155E-02  1950   0.214E-01    0.182E-01
DAV:   3    -0.242886326214E+04    0.16209E-03   -0.26798E-03  2202   0.506E-02    0.155E-01
DAV:   4    -0.242886304955E+04    0.21260E-03   -0.21356E-03  2265   0.383E-02    0.102E-01
DAV:   5    -0.242886302075E+04    0.28799E-04   -0.13592E-03  2130   0.367E-02    0.684E-02
DAV:   6    -0.242886296879E+04    0.51954E-04   -0.50876E-04  2085   0.200E-02    0.252E-02
DAV:   7    -0.242886296575E+04    0.30476E-05   -0.57876E-05  1851   0.860E-03 
 104 F= -.24288630E+04 E0= -.24289468E+04  d E =-.252524E-02
 curvature:  -8.07 expect dE=-0.592E-01 dE for cont linesearch -0.139E-05
 trial: gam= 1.14399 g(F)=  0.733E-02 g(S)=  0.000E+00 ort = 0.158E-03 (trialstep = 0.307E+00)
 search vector abs. value=  0.197E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886252743E+04    0.44136E-03   -0.13863E+00  1704   0.142E+00    0.256E-01
DAV:   2    -0.242886508489E+04   -0.25575E-02   -0.29460E-02  1932   0.188E-01    0.151E-01
DAV:   3    -0.242886493293E+04    0.15196E-03   -0.11744E-03  2166   0.354E-02    0.115E-01
DAV:   4    -0.242886490780E+04    0.25132E-04   -0.18623E-03  2400   0.326E-02    0.106E-01
DAV:   5    -0.242886480048E+04    0.10732E-03   -0.92659E-04  2148   0.305E-02    0.304E-02
DAV:   6    -0.242886480580E+04   -0.53209E-05   -0.16918E-04  2004   0.138E-02    0.211E-02
DAV:   7    -0.242886480111E+04    0.46834E-05   -0.20232E-05  1176   0.602E-03 
 105 F= -.24288648E+04 E0= -.24289487E+04  d E =-.183537E-02
 trial-energy change:   -0.001835  1 .order   -0.001813   -0.002306   -0.001319
 step:   0.7174(harm=  0.7174)  dis= 0.00924  next Energy= -2428.865661 (dE=-0.270E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886170208E+04    0.31037E-02   -0.24804E+00  1704   0.190E+00    0.341E-01
DAV:   2    -0.242886625445E+04   -0.45524E-02   -0.52474E-02  1932   0.251E-01    0.201E-01
DAV:   3    -0.242886598660E+04    0.26785E-03   -0.21007E-03  2157   0.475E-02    0.155E-01
DAV:   4    -0.242886593027E+04    0.56333E-04   -0.33719E-03  2400   0.434E-02    0.141E-01
DAV:   5    -0.242886574118E+04    0.18908E-03   -0.16078E-03  2139   0.408E-02    0.403E-02
DAV:   6    -0.242886575038E+04   -0.91910E-05   -0.30626E-04  2013   0.185E-02    0.283E-02
DAV:   7    -0.242886574210E+04    0.82801E-05   -0.38705E-05  1590   0.804E-03 
 106 F= -.24288657E+04 E0= -.24289498E+04  d E =-.277635E-02
 curvature:  -9.41 expect dE=-0.730E-01 dE for cont linesearch -0.752E-07
 trial: gam= 1.06291 g(F)=  0.776E-02 g(S)=  0.000E+00 ort = 0.397E-04 (trialstep = 0.333E+00)
 search vector abs. value=  0.230E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886456404E+04    0.11863E-02   -0.19336E+00  1704   0.168E+00    0.305E-01
DAV:   2    -0.242886812298E+04   -0.35589E-02   -0.40829E-02  1923   0.222E-01    0.173E-01
DAV:   3    -0.242886789168E+04    0.23130E-03   -0.11747E-03  2121   0.384E-02    0.123E-01
DAV:   4    -0.242886793630E+04   -0.44623E-04   -0.23701E-03  2427   0.383E-02    0.145E-01
DAV:   5    -0.242886773839E+04    0.19791E-03   -0.19982E-03  2310   0.354E-02    0.420E-02
DAV:   6    -0.242886774666E+04   -0.82640E-05   -0.24340E-04  1977   0.163E-02    0.242E-02
DAV:   7    -0.242886774146E+04    0.51940E-05   -0.31636E-05  1473   0.759E-03 
 107 F= -.24288677E+04 E0= -.24289517E+04  d E =-.199937E-02
 trial-energy change:   -0.001999  1 .order   -0.001965   -0.002594   -0.001336
 step:   0.6857(harm=  0.6857)  dis= 0.00961  next Energy= -2428.868416 (dE=-0.267E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886492626E+04    0.28204E-02   -0.21786E+00  1704   0.179E+00    0.324E-01
DAV:   2    -0.242886892283E+04   -0.39966E-02   -0.45864E-02  1923   0.235E-01    0.183E-01
DAV:   3    -0.242886864828E+04    0.27455E-03   -0.11171E-03  2094   0.395E-02    0.125E-01
DAV:   4    -0.242886872658E+04   -0.78298E-04   -0.25342E-03  2382   0.411E-02    0.155E-01
DAV:   5    -0.242886848492E+04    0.24166E-03   -0.22907E-03  2292   0.365E-02    0.449E-02
DAV:   6    -0.242886849571E+04   -0.10796E-04   -0.24905E-04  1977   0.164E-02    0.260E-02
DAV:   7    -0.242886848943E+04    0.62807E-05   -0.35805E-05  1563   0.813E-03 
 108 F= -.24288685E+04 E0= -.24289522E+04  d E =-.274734E-02
 curvature: -10.13 expect dE=-0.776E-01 dE for cont linesearch -0.260E-06
 trial: gam= 0.96432 g(F)=  0.766E-02 g(S)=  0.000E+00 ort = 0.769E-04 (trialstep = 0.403E+00)
 search vector abs. value=  0.222E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886622607E+04    0.22696E-02   -0.27524E+00  1704   0.201E+00    0.364E-01
DAV:   2    -0.242887129360E+04   -0.50675E-02   -0.58068E-02  1914   0.264E-01    0.205E-01
DAV:   3    -0.242887093061E+04    0.36300E-03   -0.15800E-03  2103   0.447E-02    0.141E-01
DAV:   4    -0.242887104667E+04   -0.11606E-03   -0.36234E-03  2436   0.490E-02    0.183E-01
DAV:   5    -0.242887070349E+04    0.34318E-03   -0.30513E-03  2310   0.421E-02    0.417E-02
DAV:   6    -0.242887073829E+04   -0.34793E-04   -0.29188E-04  1968   0.180E-02    0.288E-02
DAV:   7    -0.242887073079E+04    0.74983E-05   -0.38497E-05  1617   0.843E-03 
 109 F= -.24288707E+04 E0= -.24289542E+04  d E =-.224135E-02
 trial-energy change:   -0.002241  1 .order   -0.002209   -0.003118   -0.001300
 step:   0.6917(harm=  0.6917)  dis= 0.00960  next Energy= -2428.871164 (dE=-0.267E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886887328E+04    0.18650E-02   -0.14095E+00  1704   0.144E+00    0.263E-01
DAV:   2    -0.242887148630E+04   -0.26130E-02   -0.29831E-02  1914   0.190E-01    0.147E-01
DAV:   3    -0.242887130619E+04    0.18011E-03   -0.78011E-04  2103   0.335E-02    0.103E-01
DAV:   4    -0.242887133167E+04   -0.25482E-04   -0.14591E-03  2427   0.351E-02    0.114E-01
DAV:   5    -0.242887118887E+04    0.14280E-03   -0.12810E-03  2220   0.314E-02    0.370E-02
DAV:   6    -0.242887119290E+04   -0.40319E-05   -0.18602E-04  2004   0.142E-02    0.223E-02
DAV:   7    -0.242887118706E+04    0.58384E-05   -0.22094E-05  1383   0.670E-03 
 110 F= -.24288712E+04 E0= -.24289544E+04  d E =-.269763E-02
 curvature:  -9.93 expect dE=-0.829E-01 dE for cont linesearch -0.669E-06
 trial: gam= 1.12571 g(F)=  0.835E-02 g(S)=  0.000E+00 ort =-0.122E-03 (trialstep = 0.354E+00)
 search vector abs. value=  0.290E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242886885979E+04    0.23331E-02   -0.27134E+00  1704   0.199E+00    0.354E-01
DAV:   2    -0.242887391198E+04   -0.50522E-02   -0.57385E-02  1914   0.263E-01    0.210E-01
DAV:   3    -0.242887361284E+04    0.29914E-03   -0.14377E-03  2094   0.485E-02    0.152E-01
DAV:   4    -0.242887350135E+04    0.11149E-03   -0.11418E-03  2103   0.413E-02    0.118E-01
DAV:   5    -0.242887335713E+04    0.14422E-03   -0.95427E-04  2040   0.390E-02    0.318E-02
DAV:   6    -0.242887336393E+04   -0.68037E-05   -0.25514E-04  1959   0.167E-02    0.294E-02
DAV:   7    -0.242887335549E+04    0.84439E-05   -0.44706E-05  1293   0.736E-03 
 111 F= -.24288734E+04 E0= -.24289568E+04  d E =-.216843E-02
 trial-energy change:   -0.002168  1 .order   -0.002116   -0.002902   -0.001330
 step:   0.5788(harm=  0.6525)  dis= 0.00917  next Energy= -2428.873793 (dE=-0.261E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242887206971E+04    0.12942E-02   -0.11020E+00  1704   0.127E+00    0.228E-01
DAV:   2    -0.242887415002E+04   -0.20803E-02   -0.23508E-02  1914   0.168E-01    0.133E-01
DAV:   3    -0.242887403331E+04    0.11671E-03   -0.55216E-04  2103   0.312E-02    0.956E-02
DAV:   4    -0.242887399337E+04    0.39939E-04   -0.44484E-04  2130   0.275E-02    0.746E-02
DAV:   5    -0.242887393366E+04    0.59716E-04   -0.40228E-04  2040   0.260E-02    0.221E-02
DAV:   6    -0.242887393585E+04   -0.21886E-05   -0.11641E-04  1959   0.109E-02    0.196E-02
DAV:   7    -0.242887393178E+04    0.40661E-05   -0.17579E-05  1032   0.486E-03 
 112 F= -.24288739E+04 E0= -.24289577E+04  d E =-.274472E-02
 curvature: -10.81 expect dE=-0.709E-01 dE for cont linesearch -0.429E-04
 trial: gam= 0.57397 g(F)=  0.656E-02 g(S)=  0.000E+00 ort = 0.107E-02 (trialstep = 0.399E+00)
 search vector abs. value=  0.103E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242887378467E+04    0.15118E-03   -0.12682E+00  1704   0.137E+00    0.266E-01
DAV:   2    -0.242887617859E+04   -0.23939E-02   -0.27837E-02  1959   0.184E-01    0.146E-01
DAV:   3    -0.242887601265E+04    0.16594E-03   -0.85099E-04  2121   0.368E-02    0.107E-01
DAV:   4    -0.242887595256E+04    0.60090E-04   -0.72127E-04  2157   0.297E-02    0.835E-02
DAV:   5    -0.242887587675E+04    0.75812E-04   -0.51546E-04  2076   0.279E-02    0.290E-02
DAV:   6    -0.242887587674E+04    0.10652E-07   -0.17424E-04  2031   0.133E-02    0.226E-02
DAV:   7    -0.242887587110E+04    0.56387E-05   -0.34150E-05  1149   0.676E-03 
 113 F= -.24288759E+04 E0= -.24289597E+04  d E =-.193932E-02
 trial-energy change:   -0.001939  1 .order   -0.001938   -0.002860   -0.001015
 step:   0.6181(harm=  0.6181)  dis= 0.00563  next Energy= -2428.876149 (dE=-0.222E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242887551092E+04    0.36582E-03   -0.38478E-01  1704   0.752E-01    0.149E-01
DAV:   2    -0.242887624653E+04   -0.73561E-03   -0.85040E-03  1959   0.102E-01    0.806E-02
DAV:   3    -0.242887619594E+04    0.50591E-04   -0.23165E-04  2121   0.210E-02    0.591E-02
DAV:   4    -0.242887617609E+04    0.19850E-04   -0.19524E-04  2112   0.174E-02    0.449E-02
DAV:   5    -0.242887615205E+04    0.24037E-04   -0.16124E-04  2031   0.165E-02    0.170E-02
DAV:   6    -0.242887615200E+04    0.51179E-07   -0.62997E-05  1572   0.755E-03 
 114 F= -.24288762E+04 E0= -.24289599E+04  d E =-.222022E-02
 curvature:  -4.44 expect dE=-0.266E-01 dE for cont linesearch -0.734E-07
 trial: gam= 1.08541 g(F)=  0.599E-02 g(S)=  0.000E+00 ort =-0.413E-04 (trialstep = 0.358E+00)
 search vector abs. value=  0.127E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242887573981E+04    0.41225E-03   -0.12713E+00  1704   0.137E+00    0.252E-01
DAV:   2    -0.242887812017E+04   -0.23804E-02   -0.27316E-02  1941   0.181E-01    0.148E-01
DAV:   3    -0.242887800040E+04    0.11978E-03   -0.14539E-03  2193   0.379E-02    0.123E-01
DAV:   4    -0.242887790138E+04    0.99015E-04   -0.14787E-03  2301   0.294E-02    0.904E-02
DAV:   5    -0.242887786880E+04    0.32579E-04   -0.97106E-04  2166   0.295E-02    0.530E-02
DAV:   6    -0.242887783801E+04    0.30789E-04   -0.29703E-04  2049   0.170E-02    0.198E-02
DAV:   7    -0.242887783654E+04    0.14694E-05   -0.38093E-05  1500   0.690E-03 
 115 F= -.24288778E+04 E0= -.24289617E+04  d E =-.168454E-02
 trial-energy change:   -0.001685  1 .order   -0.001646   -0.002129   -0.001163
 step:   0.7891(harm=  0.7891)  dis= 0.00815  next Energy= -2428.878497 (dE=-0.234E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242887552634E+04    0.23117E-02   -0.18397E+00  1704   0.164E+00    0.303E-01
DAV:   2    -0.242887898415E+04   -0.34578E-02   -0.39604E-02  1941   0.218E-01    0.179E-01
DAV:   3    -0.242887880658E+04    0.17757E-03   -0.20989E-03  2202   0.459E-02    0.148E-01
DAV:   4    -0.242887865908E+04    0.14750E-03   -0.21410E-03  2301   0.353E-02    0.108E-01
DAV:   5    -0.242887861348E+04    0.45594E-04   -0.14174E-03  2175   0.359E-02    0.669E-02
DAV:   6    -0.242887856276E+04    0.50724E-04   -0.45642E-04  2058   0.209E-02    0.240E-02
DAV:   7    -0.242887856098E+04    0.17761E-05   -0.62102E-05  1815   0.864E-03 
 116 F= -.24288786E+04 E0= -.24289624E+04  d E =-.240898E-02
 curvature:  -8.46 expect dE=-0.684E-01 dE for cont linesearch -0.597E-07
 trial: gam= 1.17763 g(F)=  0.808E-02 g(S)=  0.000E+00 ort =-0.300E-04 (trialstep = 0.307E+00)
 search vector abs. value=  0.185E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242887821052E+04    0.35223E-03   -0.13497E+00  1704   0.141E+00    0.258E-01
DAV:   2    -0.242888077768E+04   -0.25672E-02   -0.29506E-02  1941   0.188E-01    0.154E-01
DAV:   3    -0.242888066087E+04    0.11680E-03   -0.18471E-03  2229   0.401E-02    0.132E-01
DAV:   4    -0.242888054180E+04    0.11907E-03   -0.18307E-03  2319   0.309E-02    0.948E-02
DAV:   5    -0.242888050302E+04    0.38782E-04   -0.10163E-03  2157   0.308E-02    0.523E-02
DAV:   6    -0.242888047243E+04    0.30596E-04   -0.31680E-04  2049   0.180E-02    0.200E-02
DAV:   7    -0.242888047083E+04    0.15988E-05   -0.41661E-05  1581   0.721E-03 
 117 F= -.24288805E+04 E0= -.24289646E+04  d E =-.190985E-02
 trial-energy change:   -0.001910  1 .order   -0.001894   -0.002466   -0.001322
 step:   0.6609(harm=  0.6609)  dis= 0.00853  next Energy= -2428.881219 (dE=-0.266E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242887823087E+04    0.22416E-02   -0.18026E+00  1704   0.163E+00    0.298E-01
DAV:   2    -0.242888164761E+04   -0.34167E-02   -0.39340E-02  1932   0.217E-01    0.178E-01
DAV:   3    -0.242888148822E+04    0.15938E-03   -0.25074E-03  2238   0.469E-02    0.153E-01
DAV:   4    -0.242888132271E+04    0.16551E-03   -0.24739E-03  2319   0.360E-02    0.109E-01
DAV:   5    -0.242888126828E+04    0.54428E-04   -0.13624E-03  2166   0.362E-02    0.619E-02
DAV:   6    -0.242888122330E+04    0.44978E-04   -0.44125E-04  2058   0.215E-02    0.235E-02
DAV:   7    -0.242888122090E+04    0.24005E-05   -0.61692E-05  1905   0.881E-03 
 118 F= -.24288812E+04 E0= -.24289658E+04  d E =-.265992E-02
 curvature:  -7.59 expect dE=-0.643E-01 dE for cont linesearch -0.184E-05
 trial: gam= 1.06646 g(F)=  0.848E-02 g(S)=  0.000E+00 ort =-0.211E-03 (trialstep = 0.320E+00)
 search vector abs. value=  0.218E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242888027236E+04    0.95095E-03   -0.17575E+00  1704   0.161E+00    0.288E-01
DAV:   2    -0.242888358626E+04   -0.33139E-02   -0.37780E-02  1950   0.213E-01    0.162E-01
DAV:   3    -0.242888335484E+04    0.23142E-03   -0.67796E-04  2076   0.331E-02    0.102E-01
DAV:   4    -0.242888329657E+04    0.58269E-04   -0.87727E-04  2049   0.369E-02    0.541E-02
DAV:   5    -0.242888326759E+04    0.28984E-04   -0.48109E-04  2049   0.214E-02    0.281E-02
DAV:   6    -0.242888326295E+04    0.46370E-05   -0.70287E-05  1761   0.877E-03 
 119 F= -.24288833E+04 E0= -.24289678E+04  d E =-.204205E-02
 trial-energy change:   -0.002042  1 .order   -0.002017   -0.002637   -0.001397
 step:   0.6800(harm=  0.6800)  dis= 0.00979  next Energy= -2428.884026 (dE=-0.280E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242888029205E+04    0.29755E-02   -0.22329E+00  1704   0.181E+00    0.327E-01
DAV:   2    -0.242888449898E+04   -0.42069E-02   -0.48027E-02  1950   0.240E-01    0.182E-01
DAV:   3    -0.242888421657E+04    0.28241E-03   -0.10066E-03  2085   0.385E-02    0.120E-01
DAV:   4    -0.242888430352E+04   -0.86952E-04   -0.27445E-03  2346   0.443E-02    0.143E-01
DAV:   5    -0.242888407033E+04    0.23319E-03   -0.18150E-03  2346   0.336E-02    0.359E-02
DAV:   6    -0.242888408751E+04   -0.17183E-04   -0.19285E-04  1941   0.141E-02    0.227E-02
DAV:   7    -0.242888408292E+04    0.45903E-05   -0.36522E-05  1590   0.808E-03 
 120 F= -.24288841E+04 E0= -.24289683E+04  d E =-.286202E-02
 curvature:  -8.99 expect dE=-0.801E-01 dE for cont linesearch -0.432E-06
 trial: gam= 0.98228 g(F)=  0.891E-02 g(S)=  0.000E+00 ort = 0.102E-03 (trialstep = 0.389E+00)
 search vector abs. value=  0.220E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242888216041E+04    0.19271E-02   -0.26798E+00  1704   0.198E+00    0.359E-01
DAV:   2    -0.242888718341E+04   -0.50230E-02   -0.57659E-02  1923   0.263E-01    0.204E-01
DAV:   3    -0.242888687753E+04    0.30588E-03   -0.21517E-03  2130   0.493E-02    0.152E-01
DAV:   4    -0.242888683884E+04    0.38693E-04   -0.29417E-03  2382   0.450E-02    0.154E-01
DAV:   5    -0.242888665173E+04    0.18712E-03   -0.27049E-03  2247   0.424E-02    0.635E-02
DAV:   6    -0.242888662310E+04    0.28630E-04   -0.55079E-04  2031   0.215E-02    0.268E-02
DAV:   7    -0.242888661932E+04    0.37715E-05   -0.63068E-05  1896   0.101E-02 
 121 F= -.24288866E+04 E0= -.24289704E+04  d E =-.253640E-02
 trial-energy change:   -0.002536  1 .order   -0.002540   -0.003507   -0.001572
 step:   0.7052(harm=  0.7052)  dis= 0.01085  next Energy= -2428.887261 (dE=-0.318E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242888426020E+04    0.23629E-02   -0.17686E+00  1704   0.161E+00    0.294E-01
DAV:   2    -0.242888759438E+04   -0.33342E-02   -0.38147E-02  1932   0.214E-01    0.165E-01
DAV:   3    -0.242888738787E+04    0.20651E-03   -0.12427E-03  2103   0.397E-02    0.120E-01
DAV:   4    -0.242888737306E+04    0.14805E-04   -0.17757E-03  2391   0.373E-02    0.123E-01
DAV:   5    -0.242888724320E+04    0.12986E-03   -0.17190E-03  2274   0.351E-02    0.547E-02
DAV:   6    -0.242888722067E+04    0.22530E-04   -0.37389E-04  2013   0.179E-02    0.234E-02
DAV:   7    -0.242888721701E+04    0.36618E-05   -0.45488E-05  1842   0.857E-03 
 122 F= -.24288872E+04 E0= -.24289704E+04  d E =-.313409E-02
 curvature:  -8.59 expect dE=-0.882E-01 dE for cont linesearch -0.217E-06
 trial: gam= 1.15302 g(F)=  0.103E-01 g(S)=  0.000E+00 ort =-0.745E-04 (trialstep = 0.329E+00)
 search vector abs. value=  0.302E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242888538939E+04    0.18313E-02   -0.26150E+00  1704   0.196E+00    0.346E-01
DAV:   2    -0.242889029449E+04   -0.49051E-02   -0.55737E-02  1941   0.258E-01    0.197E-01
DAV:   3    -0.242888996105E+04    0.33344E-03   -0.96363E-04  2085   0.414E-02    0.128E-01
DAV:   4    -0.242889000438E+04   -0.43326E-04   -0.11573E-03  2184   0.446E-02    0.120E-01
DAV:   5    -0.242888980952E+04    0.19486E-03   -0.84164E-04  2103   0.344E-02    0.325E-02
DAV:   6    -0.242888981341E+04   -0.38879E-05   -0.17878E-04  1968   0.141E-02    0.266E-02
DAV:   7    -0.242888980796E+04    0.54525E-05   -0.41278E-05  1257   0.735E-03 
 123 F= -.24288898E+04 E0= -.24289731E+04  d E =-.259095E-02
 trial-energy change:   -0.002591  1 .order   -0.002535   -0.003348   -0.001722
 step:   0.5836(harm=  0.6772)  dis= 0.01088  next Energy= -2428.890501 (dE=-0.328E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242888802366E+04    0.17897E-02   -0.15699E+00  1704   0.152E+00    0.270E-01
DAV:   2    -0.242889098361E+04   -0.29600E-02   -0.33575E-02  1932   0.200E-01    0.152E-01
DAV:   3    -0.242889078997E+04    0.19364E-03   -0.63953E-04  2085   0.336E-02    0.102E-01
DAV:   4    -0.242889084752E+04   -0.57549E-04   -0.12438E-03  2355   0.374E-02    0.117E-01
DAV:   5    -0.242889068810E+04    0.15942E-03   -0.13334E-03  2292   0.321E-02    0.401E-02
DAV:   6    -0.242889069159E+04   -0.34884E-05   -0.21096E-04  2004   0.137E-02    0.234E-02
DAV:   7    -0.242889068597E+04    0.56235E-05   -0.24505E-05  1392   0.655E-03 
 124 F= -.24288907E+04 E0= -.24289743E+04  d E =-.346896E-02
 curvature:  -9.32 expect dE=-0.816E-01 dE for cont linesearch -0.655E-04
 trial: gam= 0.67555 g(F)=  0.876E-02 g(S)=  0.000E+00 ort = 0.146E-02 (trialstep = 0.380E+00)
 search vector abs. value=  0.149E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242889040845E+04    0.28314E-03   -0.17674E+00  1704   0.161E+00    0.307E-01
DAV:   2    -0.242889381787E+04   -0.34094E-02   -0.39797E-02  1968   0.218E-01    0.178E-01
DAV:   3    -0.242889366584E+04    0.15202E-03   -0.30712E-03  2256   0.488E-02    0.161E-01
DAV:   4    -0.242889347951E+04    0.18634E-03   -0.27478E-03  2301   0.363E-02    0.108E-01
DAV:   5    -0.242889341785E+04    0.61660E-04   -0.12029E-03  2121   0.343E-02    0.482E-02
DAV:   6    -0.242889339359E+04    0.24254E-04   -0.40565E-04  2040   0.194E-02    0.201E-02
DAV:   7    -0.242889339157E+04    0.20245E-05   -0.43001E-05  1725   0.788E-03 
 125 F= -.24288934E+04 E0= -.24289773E+04  d E =-.270560E-02
 trial-energy change:   -0.002706  1 .order   -0.002688   -0.003699   -0.001677
 step:   0.6946(harm=  0.6946)  dis= 0.00912  next Energy= -2428.894069 (dE=-0.338E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242889204995E+04    0.13436E-02   -0.12147E+00  1704   0.133E+00    0.256E-01
DAV:   2    -0.242889440117E+04   -0.23512E-02   -0.27347E-02  1968   0.181E-01    0.146E-01
DAV:   3    -0.242889428847E+04    0.11270E-03   -0.19106E-03  2256   0.396E-02    0.129E-01
DAV:   4    -0.242889417817E+04    0.11030E-03   -0.18038E-03  2328   0.298E-02    0.904E-02
DAV:   5    -0.242889413177E+04    0.46399E-04   -0.82411E-04  2121   0.283E-02    0.406E-02
DAV:   6    -0.242889411643E+04    0.15340E-04   -0.24676E-04  2040   0.164E-02    0.186E-02
DAV:   7    -0.242889411427E+04    0.21610E-05   -0.32337E-05  1419   0.669E-03 
 126 F= -.24288941E+04 E0= -.24289783E+04  d E =-.342830E-02
 curvature:  -5.30 expect dE=-0.465E-01 dE for cont linesearch -0.762E-10
 trial: gam= 1.18978 g(F)=  0.878E-02 g(S)=  0.000E+00 ort =-0.146E-05 (trialstep = 0.300E+00)
 search vector abs. value=  0.219E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242889347930E+04    0.63713E-03   -0.16480E+00  1704   0.156E+00    0.287E-01
DAV:   2    -0.242889666790E+04   -0.31886E-02   -0.36875E-02  1941   0.209E-01    0.181E-01
DAV:   3    -0.242889653554E+04    0.13236E-03   -0.35060E-03  2292   0.501E-02    0.168E-01
DAV:   4    -0.242889629638E+04    0.23916E-03   -0.25161E-03  2310   0.339E-02    0.965E-02
DAV:   5    -0.242889628748E+04    0.89065E-05   -0.99414E-04  2121   0.342E-02    0.650E-02
DAV:   6    -0.242889623290E+04    0.54576E-04   -0.35787E-04  2076   0.220E-02    0.239E-02
DAV:   7    -0.242889622952E+04    0.33790E-05   -0.68284E-05  1923   0.899E-03 
 127 F= -.24288962E+04 E0= -.24289804E+04  d E =-.211525E-02
 trial-energy change:   -0.002115  1 .order   -0.002084   -0.002635   -0.001534
 step:   0.7186(harm=  0.7186)  dis= 0.01188  next Energy= -2428.897267 (dE=-0.315E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242889197269E+04    0.42602E-02   -0.31990E+00  1704   0.217E+00    0.400E-01
DAV:   2    -0.242889815373E+04   -0.61810E-02   -0.71532E-02  1932   0.291E-01    0.250E-01
DAV:   3    -0.242889789637E+04    0.25737E-03   -0.66874E-03  2310   0.697E-02    0.236E-01
DAV:   4    -0.242889743710E+04    0.45927E-03   -0.52003E-03  2346   0.475E-02    0.136E-01
DAV:   5    -0.242889740196E+04    0.35141E-04   -0.18941E-03  2121   0.484E-02    0.889E-02
DAV:   6    -0.242889729700E+04    0.10496E-03   -0.68671E-04  2076   0.312E-02    0.341E-02
DAV:   7    -0.242889728835E+04    0.86523E-05   -0.13886E-04  2013   0.131E-02    0.223E-02
DAV:   8    -0.242889727859E+04    0.97632E-05   -0.36615E-05  1806   0.946E-03 
 128 F= -.24288973E+04 E0= -.24289813E+04  d E =-.316432E-02
 curvature:  -8.97 expect dE=-0.103E+00 dE for cont linesearch -0.124E-05
 trial: gam= 1.13624 g(F)=  0.114E-01 g(S)=  0.000E+00 ort = 0.174E-03 (trialstep = 0.285E+00)
 search vector abs. value=  0.295E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242889638347E+04    0.90488E-03   -0.20273E+00  1704   0.172E+00    0.310E-01
DAV:   2    -0.242890033726E+04   -0.39538E-02   -0.44767E-02  1932   0.231E-01    0.193E-01
DAV:   3    -0.242890013897E+04    0.19829E-03   -0.29054E-03  2247   0.516E-02    0.162E-01
DAV:   4    -0.242889990284E+04    0.23613E-03   -0.19921E-03  2265   0.347E-02    0.101E-01
DAV:   5    -0.242889993982E+04   -0.36982E-04   -0.14547E-03  2175   0.375E-02    0.934E-02
DAV:   6    -0.242889982802E+04    0.11180E-03   -0.65452E-04  2094   0.242E-02    0.231E-02
DAV:   7    -0.242889983418E+04   -0.61635E-05   -0.76252E-05  1896   0.921E-03 
 129 F= -.24288998E+04 E0= -.24289838E+04  d E =-.255560E-02
 trial-energy change:   -0.002556  1 .order   -0.002577   -0.003320   -0.001835
 step:   0.6381(harm=  0.6381)  dis= 0.01258  next Energy= -2428.900989 (dE=-0.371E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242889580081E+04    0.40272E-02   -0.30967E+00  1704   0.213E+00    0.385E-01
DAV:   2    -0.242890186875E+04   -0.60679E-02   -0.68751E-02  1932   0.286E-01    0.240E-01
DAV:   3    -0.242890156571E+04    0.30304E-03   -0.46618E-03  2247   0.648E-02    0.202E-01
DAV:   4    -0.242890119321E+04    0.37250E-03   -0.31528E-03  2265   0.435E-02    0.124E-01
DAV:   5    -0.242890126155E+04   -0.68346E-04   -0.22392E-03  2184   0.472E-02    0.120E-01
DAV:   6    -0.242890107834E+04    0.18321E-03   -0.10522E-03  2103   0.306E-02    0.294E-02
DAV:   7    -0.242890108864E+04   -0.10297E-04   -0.12160E-04  1968   0.116E-02    0.209E-02
DAV:   8    -0.242890108319E+04    0.54525E-05   -0.37585E-05  1635   0.865E-03 
 130 F= -.24289011E+04 E0= -.24289851E+04  d E =-.380460E-02
 curvature:  -8.08 expect dE=-0.809E-01 dE for cont linesearch -0.182E-04
 trial: gam= 0.80957 g(F)=  0.100E-01 g(S)=  0.000E+00 ort = 0.815E-03 (trialstep = 0.356E+00)
 search vector abs. value=  0.204E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242889994503E+04    0.11436E-02   -0.21786E+00  1704   0.179E+00    0.322E-01
DAV:   2    -0.242890414889E+04   -0.42039E-02   -0.48374E-02  1950   0.241E-01    0.184E-01
DAV:   3    -0.242890388112E+04    0.26777E-03   -0.15023E-03  2085   0.446E-02    0.130E-01
DAV:   4    -0.242890385959E+04    0.21533E-04   -0.16878E-03  2319   0.398E-02    0.127E-01
DAV:   5    -0.242890374155E+04    0.11804E-03   -0.20485E-03  2256   0.387E-02    0.727E-02
DAV:   6    -0.242890369502E+04    0.46530E-04   -0.61793E-04  2058   0.207E-02    0.271E-02
DAV:   7    -0.242890369399E+04    0.10359E-05   -0.63857E-05  1860   0.944E-03 
 131 F= -.24289037E+04 E0= -.24289873E+04  d E =-.261080E-02
 trial-energy change:   -0.002611  1 .order   -0.002638   -0.003796   -0.001480
 step:   0.5834(harm=  0.5834)  dis= 0.00988  next Energy= -2428.904194 (dE=-0.311E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242890260087E+04    0.10941E-02   -0.89053E-01  1704   0.114E+00    0.210E-01
DAV:   2    -0.242890434783E+04   -0.17470E-02   -0.19998E-02  1959   0.155E-01    0.118E-01
DAV:   3    -0.242890424380E+04    0.10403E-03   -0.54831E-04  2103   0.286E-02    0.820E-02
DAV:   4    -0.242890423294E+04    0.10859E-04   -0.55474E-04  2283   0.252E-02    0.752E-02
DAV:   5    -0.242890418538E+04    0.47568E-04   -0.65275E-04  2220   0.249E-02    0.428E-02
DAV:   6    -0.242890417094E+04    0.14438E-04   -0.23768E-04  2076   0.126E-02    0.190E-02
DAV:   7    -0.242890416891E+04    0.20286E-05   -0.23007E-05  1248   0.582E-03 
 132 F= -.24289042E+04 E0= -.24289873E+04  d E =-.308572E-02
 curvature:  -5.59 expect dE=-0.442E-01 dE for cont linesearch -0.851E-07
 trial: gam= 0.83933 g(F)=  0.789E-02 g(S)=  0.000E+00 ort = 0.558E-04 (trialstep = 0.401E+00)
 search vector abs. value=  0.152E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242890291288E+04    0.12581E-02   -0.20780E+00  1704   0.175E+00    0.319E-01
DAV:   2    -0.242890690480E+04   -0.39919E-02   -0.45880E-02  1932   0.234E-01    0.178E-01
DAV:   3    -0.242890664027E+04    0.26453E-03   -0.15905E-03  2094   0.421E-02    0.125E-01
DAV:   4    -0.242890662243E+04    0.17834E-04   -0.21571E-03  2373   0.377E-02    0.128E-01
DAV:   5    -0.242890650441E+04    0.11803E-03   -0.19622E-03  2283   0.356E-02    0.637E-02
DAV:   6    -0.242890646894E+04    0.35470E-04   -0.38567E-04  2049   0.195E-02    0.251E-02
DAV:   7    -0.242890646589E+04    0.30521E-05   -0.56111E-05  1896   0.916E-03 
 133 F= -.24289065E+04 E0= -.24289894E+04  d E =-.229697E-02
 trial-energy change:   -0.002297  1 .order   -0.002297   -0.003188   -0.001405
 step:   0.7179(harm=  0.7179)  dis= 0.01094  next Energy= -2428.907019 (dE=-0.285E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242890477978E+04    0.16892E-02   -0.12915E+00  1704   0.138E+00    0.254E-01
DAV:   2    -0.242890727936E+04   -0.24996E-02   -0.28609E-02  1941   0.185E-01    0.140E-01
DAV:   3    -0.242890711843E+04    0.16094E-03   -0.95748E-04  2112   0.338E-02    0.100E-01
DAV:   4    -0.242890709759E+04    0.20836E-04   -0.12230E-03  2346   0.298E-02    0.975E-02
DAV:   5    -0.242890702184E+04    0.75748E-04   -0.10641E-03  2211   0.287E-02    0.481E-02
DAV:   6    -0.242890700111E+04    0.20737E-04   -0.23576E-04  2067   0.156E-02    0.205E-02
DAV:   7    -0.242890699769E+04    0.34169E-05   -0.35453E-05  1608   0.752E-03 
 134 F= -.24289070E+04 E0= -.24289897E+04  d E =-.282878E-02
 curvature:  -6.87 expect dE=-0.624E-01 dE for cont linesearch -0.254E-06
 trial: gam= 1.13650 g(F)=  0.907E-02 g(S)=  0.000E+00 ort =-0.750E-04 (trialstep = 0.344E+00)
 search vector abs. value=  0.205E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242890584204E+04    0.11591E-02   -0.20518E+00  1704   0.174E+00    0.307E-01
DAV:   2    -0.242890979012E+04   -0.39481E-02   -0.44880E-02  1950   0.232E-01    0.175E-01
DAV:   3    -0.242890954308E+04    0.24704E-03   -0.11897E-03  2085   0.411E-02    0.122E-01
DAV:   4    -0.242890953763E+04    0.54537E-05   -0.17678E-03  2301   0.395E-02    0.121E-01
DAV:   5    -0.242890940485E+04    0.13278E-03   -0.16064E-03  2238   0.364E-02    0.562E-02
DAV:   6    -0.242890938705E+04    0.17804E-04   -0.45303E-04  1995   0.176E-02    0.250E-02
DAV:   7    -0.242890938379E+04    0.32629E-05   -0.45324E-05  1626   0.815E-03 
 135 F= -.24289094E+04 E0= -.24289926E+04  d E =-.238610E-02
 trial-energy change:   -0.002386  1 .order   -0.002360   -0.003094   -0.001626
 step:   0.7253(harm=  0.7253)  dis= 0.01330  next Energy= -2428.910258 (dE=-0.326E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242890591697E+04    0.34701E-02   -0.25158E+00  1704   0.192E+00    0.341E-01
DAV:   2    -0.242891077065E+04   -0.48537E-02   -0.55176E-02  1950   0.257E-01    0.194E-01
DAV:   3    -0.242891046336E+04    0.30729E-03   -0.14061E-03  2085   0.457E-02    0.133E-01
DAV:   4    -0.242891043868E+04    0.24679E-04   -0.16916E-03  2265   0.437E-02    0.124E-01
DAV:   5    -0.242891029664E+04    0.14204E-03   -0.17329E-03  2220   0.409E-02    0.675E-02
DAV:   6    -0.242891026500E+04    0.31646E-04   -0.62002E-04  2040   0.202E-02    0.297E-02
DAV:   7    -0.242891026003E+04    0.49652E-05   -0.58501E-05  1833   0.910E-03 
 136 F= -.24289103E+04 E0= -.24289943E+04  d E =-.326234E-02
 curvature:  -8.28 expect dE=-0.892E-01 dE for cont linesearch -0.684E-06
 trial: gam= 1.15895 g(F)=  0.108E-01 g(S)=  0.000E+00 ort =-0.130E-03 (trialstep = 0.302E+00)
 search vector abs. value=  0.286E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242890885727E+04    0.14077E-02   -0.21702E+00  1704   0.179E+00    0.318E-01
DAV:   2    -0.242891306340E+04   -0.42061E-02   -0.47495E-02  1932   0.239E-01    0.177E-01
DAV:   3    -0.242891280334E+04    0.26006E-03   -0.96944E-04  2094   0.387E-02    0.120E-01
DAV:   4    -0.242891290807E+04   -0.10473E-03   -0.25339E-03  2454   0.437E-02    0.146E-01
DAV:   5    -0.242891265071E+04    0.25736E-03   -0.15922E-03  2265   0.364E-02    0.300E-02
DAV:   6    -0.242891267620E+04   -0.25493E-04   -0.18636E-04  1977   0.149E-02    0.251E-02
DAV:   7    -0.242891267118E+04    0.50146E-05   -0.29416E-05  1383   0.706E-03 
 137 F= -.24289127E+04 E0= -.24289969E+04  d E =-.241115E-02
 trial-energy change:   -0.002411  1 .order   -0.002411   -0.003203   -0.001619
 step:   0.6096(harm=  0.6096)  dis= 0.01356  next Energy= -2428.913498 (dE=-0.324E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242890954700E+04    0.31292E-02   -0.22647E+00  1704   0.183E+00    0.325E-01
DAV:   2    -0.242891392879E+04   -0.43818E-02   -0.49483E-02  1932   0.244E-01    0.181E-01
DAV:   3    -0.242891365708E+04    0.27172E-03   -0.10459E-03  2094   0.399E-02    0.123E-01
DAV:   4    -0.242891376600E+04   -0.10893E-03   -0.28095E-03  2445   0.442E-02    0.151E-01
DAV:   5    -0.242891348927E+04    0.27674E-03   -0.16785E-03  2274   0.373E-02    0.286E-02
DAV:   6    -0.242891351829E+04   -0.29025E-04   -0.19348E-04  1968   0.153E-02    0.245E-02
DAV:   7    -0.242891351420E+04    0.40866E-05   -0.29924E-05  1392   0.709E-03 
 138 F= -.24289135E+04 E0= -.24289977E+04  d E =-.325417E-02
 curvature:  -8.21 expect dE=-0.748E-01 dE for cont linesearch -0.778E-06
 trial: gam= 0.82312 g(F)=  0.911E-02 g(S)=  0.000E+00 ort =-0.165E-03 (trialstep = 0.363E+00)
 search vector abs. value=  0.203E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242891209468E+04    0.14236E-02   -0.22155E+00  1704   0.181E+00    0.333E-01
DAV:   2    -0.242891642326E+04   -0.43286E-02   -0.49154E-02  1959   0.243E-01    0.190E-01
DAV:   3    -0.242891621434E+04    0.20892E-03   -0.24647E-03  2229   0.476E-02    0.157E-01
DAV:   4    -0.242891608927E+04    0.12507E-03   -0.27881E-03  2337   0.367E-02    0.122E-01
DAV:   5    -0.242891600069E+04    0.88576E-04   -0.13155E-03  2157   0.382E-02    0.588E-02
DAV:   6    -0.242891596625E+04    0.34440E-04   -0.35775E-04  2058   0.214E-02    0.254E-02
DAV:   7    -0.242891596103E+04    0.52243E-05   -0.55312E-05  1788   0.903E-03 
 139 F= -.24289160E+04 E0= -.24290000E+04  d E =-.244682E-02
 trial-energy change:   -0.002447  1 .order   -0.002417   -0.003259   -0.001575
 step:   0.7028(harm=  0.7028)  dis= 0.01354  next Energy= -2428.916668 (dE=-0.315E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242891333478E+04    0.26315E-02   -0.19387E+00  1704   0.169E+00    0.313E-01
DAV:   2    -0.242891715048E+04   -0.38157E-02   -0.43227E-02  1959   0.228E-01    0.180E-01
DAV:   3    -0.242891697599E+04    0.17449E-03   -0.23691E-03  2247   0.465E-02    0.153E-01
DAV:   4    -0.242891682749E+04    0.14850E-03   -0.24029E-03  2301   0.347E-02    0.110E-01
DAV:   5    -0.242891677612E+04    0.51370E-04   -0.11910E-03  2157   0.370E-02    0.646E-02
DAV:   6    -0.242891672536E+04    0.50762E-04   -0.37072E-04  2067   0.215E-02    0.237E-02
DAV:   7    -0.242891672159E+04    0.37657E-05   -0.56973E-05  1896   0.927E-03 
 140 F= -.24289167E+04 E0= -.24290005E+04  d E =-.320739E-02
 curvature:  -7.94 expect dE=-0.819E-01 dE for cont linesearch -0.613E-06
 trial: gam= 1.10336 g(F)=  0.103E-01 g(S)=  0.000E+00 ort = 0.125E-03 (trialstep = 0.340E+00)
 search vector abs. value=  0.257E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242891519155E+04    0.15338E-02   -0.24203E+00  1704   0.189E+00    0.345E-01
DAV:   2    -0.242891999310E+04   -0.48016E-02   -0.55381E-02  1932   0.256E-01    0.224E-01
DAV:   3    -0.242891978536E+04    0.20775E-03   -0.54678E-03  2310   0.606E-02    0.206E-01
DAV:   4    -0.242891943405E+04    0.35131E-03   -0.37792E-03  2346   0.415E-02    0.118E-01
DAV:   5    -0.242891944393E+04   -0.98884E-05   -0.13971E-03  2121   0.422E-02    0.846E-02
DAV:   6    -0.242891934699E+04    0.96949E-04   -0.53640E-04  2067   0.273E-02    0.279E-02
DAV:   7    -0.242891934386E+04    0.31278E-05   -0.10044E-04  1986   0.108E-02    0.186E-02
DAV:   8    -0.242891933867E+04    0.51893E-05   -0.29767E-05  1491   0.809E-03 
 141 F= -.24289193E+04 E0= -.24290036E+04  d E =-.261708E-02
 trial-energy change:   -0.002617  1 .order   -0.002661   -0.003551   -0.001771
 step:   0.8882(harm=  0.6773)  dis= 0.01968  next Energy= -2428.920585 (dE=-0.386E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242890895195E+04    0.10392E-01   -0.63144E+00  1704   0.305E+00    0.554E-01
DAV:   2    -0.242892134438E+04   -0.12392E-01   -0.14373E-01  1932   0.413E-01    0.361E-01
DAV:   3    -0.242892074917E+04    0.59520E-03   -0.13638E-02  2310   0.976E-02    0.331E-01
DAV:   4    -0.242891986679E+04    0.88238E-03   -0.10530E-02  2364   0.673E-02    0.195E-01
DAV:   5    -0.242891984725E+04    0.19545E-04   -0.37586E-03  2148   0.699E-02    0.141E-01
DAV:   6    -0.242891956666E+04    0.28059E-03   -0.14507E-03  2076   0.464E-02    0.465E-02
DAV:   7    -0.242891955433E+04    0.12327E-04   -0.31211E-04  2013   0.192E-02    0.316E-02
DAV:   8    -0.242891953182E+04    0.22510E-04   -0.75619E-05  2031   0.138E-02    0.167E-02
DAV:   9    -0.242891951875E+04    0.13070E-04   -0.20172E-05  1518   0.102E-02    0.106E-02
DAV:  10    -0.242891951091E+04    0.78364E-05   -0.18838E-05  1644   0.821E-03 
 142 F= -.24289195E+04 E0= -.24290049E+04  d E =-.278932E-02
 curvature:  -5.09 expect dE=-0.106E+00 dE for cont linesearch -0.308E-03
 ZBRENT: interpolating
 opt :   0.6517  next Energy= -2428.919978 (dE=-0.326E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242891805065E+04    0.14681E-02   -0.11725E+00  1704   0.131E+00    0.239E-01
DAV:   2    -0.242892035252E+04   -0.23019E-02   -0.26561E-02  1932   0.178E-01    0.158E-01
DAV:   3    -0.242892026206E+04    0.90459E-04   -0.30888E-03  2292   0.425E-02    0.143E-01
DAV:   4    -0.242892007014E+04    0.19192E-03   -0.14157E-03  2328   0.288E-02    0.779E-02
DAV:   5    -0.242892007571E+04   -0.55708E-05   -0.63354E-04  2085   0.280E-02    0.537E-02
DAV:   6    -0.242892003719E+04    0.38523E-04   -0.24778E-04  2076   0.181E-02    0.194E-02
DAV:   7    -0.242892003538E+04    0.18095E-05   -0.38962E-05  1491   0.699E-03 
 143 F= -.24289200E+04 E0= -.24290054E+04  d E =-.331378E-02
 curvature:  -7.70 expect dE=-0.832E-01 dE for cont linesearch -0.158E-05
 trial: gam= 1.12313 g(F)=  0.108E-01 g(S)=  0.000E+00 ort =-0.229E-03 (trialstep = 0.309E+00)
 search vector abs. value=  0.335E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242891817708E+04    0.18601E-02   -0.25659E+00  1704   0.194E+00    0.347E-01
DAV:   2    -0.242892308292E+04   -0.49058E-02   -0.56158E-02  1923   0.259E-01    0.213E-01
DAV:   3    -0.242892283850E+04    0.24442E-03   -0.37415E-03  2283   0.548E-02    0.183E-01
DAV:   4    -0.242892260488E+04    0.23362E-03   -0.33544E-03  2328   0.393E-02    0.126E-01
DAV:   5    -0.242892257674E+04    0.28144E-04   -0.16078E-03  2148   0.422E-02    0.843E-02
DAV:   6    -0.242892248116E+04    0.95579E-04   -0.55875E-04  2067   0.268E-02    0.267E-02
DAV:   7    -0.242892248061E+04    0.54159E-06   -0.85825E-05  1968   0.104E-02 
 144 F= -.24289225E+04 E0= -.24290075E+04  d E =-.244524E-02
 trial-energy change:   -0.002445  1 .order   -0.002452   -0.003254   -0.001649
 step:   0.6262(harm=  0.6262)  dis= 0.01615  next Energy= -2428.923334 (dE=-0.330E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242891868487E+04    0.37963E-02   -0.27118E+00  1704   0.200E+00    0.363E-01
DAV:   2    -0.242892400978E+04   -0.53249E-02   -0.60375E-02  1923   0.268E-01    0.219E-01
DAV:   3    -0.242892377710E+04    0.23268E-03   -0.40439E-03  2274   0.572E-02    0.191E-01
DAV:   4    -0.242892352843E+04    0.24867E-03   -0.36653E-03  2310   0.409E-02    0.129E-01
DAV:   5    -0.242892351269E+04    0.15736E-04   -0.17153E-03  2175   0.438E-02    0.895E-02
DAV:   6    -0.242892340361E+04    0.10909E-03   -0.60014E-04  2067   0.281E-02    0.279E-02
DAV:   7    -0.242892340262E+04    0.98236E-06   -0.96292E-05  2013   0.112E-02 
 145 F= -.24289234E+04 E0= -.24290078E+04  d E =-.336725E-02
 curvature:  -9.95 expect dE=-0.101E+00 dE for cont linesearch -0.420E-05
 trial: gam= 0.79021 g(F)=  0.102E-01 g(S)=  0.000E+00 ort = 0.376E-03 (trialstep = 0.372E+00)
 search vector abs. value=  0.220E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242892206585E+04    0.13378E-02   -0.23936E+00  1704   0.188E+00    0.346E-01
DAV:   2    -0.242892667638E+04   -0.46105E-02   -0.52496E-02  1959   0.253E-01    0.200E-01
DAV:   3    -0.242892641009E+04    0.26630E-03   -0.19554E-03  2121   0.519E-02    0.150E-01
DAV:   4    -0.242892624482E+04    0.16526E-03   -0.14015E-03  2121   0.390E-02    0.107E-01
DAV:   5    -0.242892614409E+04    0.10074E-03   -0.10334E-03  2094   0.397E-02    0.521E-02
DAV:   6    -0.242892612832E+04    0.15762E-04   -0.41493E-04  2049   0.198E-02    0.308E-02
DAV:   7    -0.242892611780E+04    0.10527E-04   -0.65161E-05  1860   0.999E-03    0.183E-02
DAV:   8    -0.242892610946E+04    0.83387E-05   -0.32270E-05  1581   0.895E-03 
 146 F= -.24289261E+04 E0= -.24290096E+04  d E =-.270683E-02
 trial-energy change:   -0.002707  1 .order   -0.002772   -0.003890   -0.001654
 step:   0.8219(harm=  0.6478)  dis= 0.01748  next Energy= -2428.926993 (dE=-0.359E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242892046661E+04    0.56512E-02   -0.34865E+00  1704   0.227E+00    0.414E-01
DAV:   2    -0.242892709917E+04   -0.66326E-02   -0.75922E-02  1950   0.304E-01    0.240E-01
DAV:   3    -0.242892668558E+04    0.41359E-03   -0.29436E-03  2121   0.620E-02    0.179E-01
DAV:   4    -0.242892645722E+04    0.22837E-03   -0.22813E-03  2148   0.470E-02    0.131E-01
DAV:   5    -0.242892631544E+04    0.14178E-03   -0.18225E-03  2130   0.484E-02    0.767E-02
DAV:   6    -0.242892626831E+04    0.47123E-04   -0.77681E-04  2076   0.254E-02    0.364E-02
DAV:   7    -0.242892625700E+04    0.11315E-04   -0.10312E-04  1986   0.124E-02    0.222E-02
DAV:   8    -0.242892624438E+04    0.12618E-04   -0.47283E-05  1815   0.108E-02    0.125E-02
DAV:   9    -0.242892623729E+04    0.70937E-05   -0.13066E-05  1374   0.731E-03 
 147 F= -.24289262E+04 E0= -.24290087E+04  d E =-.283466E-02
 curvature:  -4.09 expect dE=-0.748E-01 dE for cont linesearch -0.212E-03
 ZBRENT: interpolating
 opt :   0.6278  next Energy= -2428.926565 (dE=-0.316E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242892549392E+04    0.75045E-03   -0.64913E-01  1704   0.979E-01    0.178E-01
DAV:   2    -0.242892672673E+04   -0.12328E-02   -0.14096E-02  1959   0.131E-01    0.104E-01
DAV:   3    -0.242892665293E+04    0.73804E-04   -0.53035E-04  2121   0.259E-02    0.773E-02
DAV:   4    -0.242892661348E+04    0.39446E-04   -0.43320E-04  2157   0.200E-02    0.576E-02
DAV:   5    -0.242892659494E+04    0.18539E-04   -0.39216E-04  2112   0.200E-02    0.360E-02
DAV:   6    -0.242892658249E+04    0.12454E-04   -0.13304E-04  1869   0.106E-02    0.146E-02
DAV:   7    -0.242892658156E+04    0.93358E-06   -0.15724E-05  1095   0.497E-03 
 148 F= -.24289266E+04 E0= -.24290091E+04  d E =-.317893E-02
 curvature:  -6.32 expect dE=-0.665E-01 dE for cont linesearch -0.646E-06
 trial: gam= 1.10633 g(F)=  0.105E-01 g(S)=  0.000E+00 ort =-0.150E-03 (trialstep = 0.333E+00)
 search vector abs. value=  0.279E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242892500663E+04    0.15759E-02   -0.24228E+00  1704   0.189E+00    0.337E-01
DAV:   2    -0.242892955964E+04   -0.45530E-02   -0.52384E-02  1932   0.252E-01    0.200E-01
DAV:   3    -0.242892930371E+04    0.25593E-03   -0.26725E-03  2202   0.506E-02    0.163E-01
DAV:   4    -0.242892917850E+04    0.12520E-03   -0.33349E-03  2373   0.411E-02    0.137E-01
DAV:   5    -0.242892904803E+04    0.13047E-03   -0.17781E-03  2193   0.414E-02    0.628E-02
DAV:   6    -0.242892900634E+04    0.41687E-04   -0.49597E-04  2058   0.236E-02    0.258E-02
DAV:   7    -0.242892900230E+04    0.40426E-05   -0.65438E-05  1923   0.957E-03 
 149 F= -.24289290E+04 E0= -.24290125E+04  d E =-.242074E-02
 trial-energy change:   -0.002421  1 .order   -0.002434   -0.003452   -0.001415
 step:   0.5649(harm=  0.5649)  dis= 0.01380  next Energy= -2428.929507 (dE=-0.293E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242892748406E+04    0.15223E-02   -0.11713E+00  1704   0.131E+00    0.240E-01
DAV:   2    -0.242892974242E+04   -0.22584E-02   -0.25767E-02  1932   0.177E-01    0.139E-01
DAV:   3    -0.242892961663E+04    0.12578E-03   -0.11548E-03  2175   0.362E-02    0.110E-01
DAV:   4    -0.242892955761E+04    0.59022E-04   -0.14233E-03  2355   0.296E-02    0.945E-02
DAV:   5    -0.242892949461E+04    0.63004E-04   -0.93693E-04  2220   0.305E-02    0.515E-02
DAV:   6    -0.242892946119E+04    0.33417E-04   -0.28400E-04  2049   0.183E-02    0.200E-02
DAV:   7    -0.242892945743E+04    0.37550E-05   -0.43913E-05  1806   0.803E-03 
 150 F= -.24289295E+04 E0= -.24290139E+04  d E =-.287588E-02
 curvature:  -7.62 expect dE=-0.725E-01 dE for cont linesearch -0.147E-07
 trial: gam= 0.76858 g(F)=  0.952E-02 g(S)=  0.000E+00 ort = 0.233E-04 (trialstep = 0.380E+00)
 search vector abs. value=  0.175E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242892850637E+04    0.95482E-03   -0.19678E+00  1704   0.170E+00    0.319E-01
DAV:   2    -0.242893226862E+04   -0.37623E-02   -0.43819E-02  1959   0.231E-01    0.182E-01
DAV:   3    -0.242893201641E+04    0.25221E-03   -0.19322E-03  2103   0.467E-02    0.128E-01
DAV:   4    -0.242893189339E+04    0.12302E-03   -0.10260E-03  2085   0.368E-02    0.913E-02
DAV:   5    -0.242893182819E+04    0.65201E-04   -0.64617E-04  2067   0.339E-02    0.459E-02
DAV:   6    -0.242893180576E+04    0.22437E-04   -0.29394E-04  2031   0.176E-02    0.246E-02
DAV:   7    -0.242893180178E+04    0.39797E-05   -0.56991E-05  1500   0.805E-03 
 151 F= -.24289318E+04 E0= -.24290166E+04  d E =-.234434E-02
 trial-energy change:   -0.002344  1 .order   -0.002351   -0.003622   -0.001081
 step:   0.5412(harm=  0.5412)  dis= 0.01064  next Energy= -2428.932039 (dE=-0.258E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242893141972E+04    0.38603E-03   -0.35686E-01  1704   0.726E-01    0.139E-01
DAV:   2    -0.242893212026E+04   -0.70053E-03   -0.81080E-03  1968   0.991E-02    0.792E-02
DAV:   3    -0.242893207923E+04    0.41025E-04   -0.46749E-04  2139   0.211E-02    0.604E-02
DAV:   4    -0.242893205271E+04    0.26520E-04   -0.34191E-04  2175   0.161E-02    0.454E-02
DAV:   5    -0.242893204901E+04    0.36978E-05   -0.28914E-04  2103   0.159E-02    0.360E-02
DAV:   6    -0.242893203311E+04    0.15908E-04   -0.10712E-04  1680   0.972E-03    0.109E-02
DAV:   7    -0.242893203339E+04   -0.28039E-06   -0.13945E-05  1113   0.444E-03 
 152 F= -.24289320E+04 E0= -.24290169E+04  d E =-.257595E-02
 curvature:  -4.95 expect dE=-0.362E-01 dE for cont linesearch -0.402E-08
 trial: gam= 0.77024 g(F)=  0.731E-02 g(S)=  0.000E+00 ort = 0.119E-04 (trialstep = 0.412E+00)
 search vector abs. value=  0.111E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242893171099E+04    0.32211E-03   -0.14256E+00  1704   0.145E+00    0.272E-01
DAV:   2    -0.242893443811E+04   -0.27271E-02   -0.31630E-02  1968   0.196E-01    0.157E-01
DAV:   3    -0.242893431189E+04    0.12621E-03   -0.20407E-03  2256   0.414E-02    0.136E-01
DAV:   4    -0.242893419424E+04    0.11766E-03   -0.18742E-03  2355   0.331E-02    0.105E-01
DAV:   5    -0.242893409596E+04    0.98274E-04   -0.88528E-04  2067   0.328E-02    0.303E-02
DAV:   6    -0.242893409479E+04    0.11750E-05   -0.22355E-04  2031   0.165E-02    0.202E-02
DAV:   7    -0.242893408803E+04    0.67598E-05   -0.30116E-05  1581   0.820E-03 
 153 F= -.24289341E+04 E0= -.24290182E+04  d E =-.205464E-02
 trial-energy change:   -0.002055  1 .order   -0.002078   -0.003014   -0.001142
 step:   0.6633(harm=  0.6633)  dis= 0.01070  next Energy= -2428.934460 (dE=-0.243E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242893351668E+04    0.57811E-03   -0.53113E-01  1704   0.886E-01    0.168E-01
DAV:   2    -0.242893453680E+04   -0.10201E-02   -0.11908E-02  1968   0.121E-01    0.968E-02
DAV:   3    -0.242893448548E+04    0.51323E-04   -0.81355E-04  2247   0.265E-02    0.847E-02
DAV:   4    -0.242893443414E+04    0.51341E-04   -0.75629E-04  2310   0.207E-02    0.636E-02
DAV:   5    -0.242893438855E+04    0.45590E-04   -0.30959E-04  2049   0.222E-02    0.237E-02
DAV:   6    -0.242893438261E+04    0.59366E-05   -0.97720E-05  2049   0.120E-02 
 154 F= -.24289344E+04 E0= -.24290179E+04  d E =-.234923E-02
 curvature:  -5.03 expect dE=-0.437E-01 dE for cont linesearch -0.783E-06
 trial: gam= 1.18111 g(F)=  0.869E-02 g(S)=  0.000E+00 ort =-0.131E-03 (trialstep = 0.314E+00)
 search vector abs. value=  0.163E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242893437287E+04    0.15684E-04   -0.11975E+00  1704   0.133E+00    0.248E-01
DAV:   2    -0.242893665670E+04   -0.22838E-02   -0.26440E-02  1959   0.179E-01    0.139E-01
DAV:   3    -0.242893650344E+04    0.15325E-03   -0.74268E-04  2085   0.322E-02    0.932E-02
DAV:   4    -0.242893648382E+04    0.19622E-04   -0.62545E-04  2112   0.296E-02    0.750E-02
DAV:   5    -0.242893642346E+04    0.60366E-04   -0.39414E-04  2067   0.253E-02    0.314E-02
DAV:   6    -0.242893641660E+04    0.68530E-05   -0.15838E-04  1968   0.123E-02    0.201E-02
DAV:   7    -0.242893641345E+04    0.31514E-05   -0.30323E-05  1077   0.594E-03 
 155 F= -.24289364E+04 E0= -.24290196E+04  d E =-.203084E-02
 trial-energy change:   -0.002031  1 .order   -0.002006   -0.002682   -0.001330
 step:   0.6235(harm=  0.6235)  dis= 0.01250  next Energy= -2428.937043 (dE=-0.266E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242893507301E+04    0.13436E-02   -0.11585E+00  1704   0.131E+00    0.245E-01
DAV:   2    -0.242893728395E+04   -0.22109E-02   -0.25541E-02  1959   0.176E-01    0.136E-01
DAV:   3    -0.242893713426E+04    0.14969E-03   -0.78327E-04  2085   0.322E-02    0.940E-02
DAV:   4    -0.242893712294E+04    0.11316E-04   -0.10305E-03  2328   0.301E-02    0.894E-02
DAV:   5    -0.242893704802E+04    0.74919E-04   -0.83385E-04  2211   0.269E-02    0.445E-02
DAV:   6    -0.242893703369E+04    0.14339E-04   -0.21390E-04  2040   0.138E-02    0.210E-02
DAV:   7    -0.242893702937E+04    0.43120E-05   -0.31638E-05  1464   0.719E-03 
 156 F= -.24289370E+04 E0= -.24290203E+04  d E =-.264676E-02
 curvature:  -5.96 expect dE=-0.506E-01 dE for cont linesearch -0.241E-05
 trial: gam= 0.92803 g(F)=  0.850E-02 g(S)=  0.000E+00 ort =-0.257E-03 (trialstep = 0.376E+00)
 search vector abs. value=  0.148E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242893639050E+04    0.64319E-03   -0.15894E+00  1704   0.153E+00    0.293E-01
DAV:   2    -0.242893943418E+04   -0.30437E-02   -0.35034E-02  1959   0.207E-01    0.164E-01
DAV:   3    -0.242893927112E+04    0.16306E-03   -0.17620E-03  2211   0.432E-02    0.138E-01
DAV:   4    -0.242893918836E+04    0.82758E-04   -0.24127E-03  2418   0.356E-02    0.115E-01
DAV:   5    -0.242893908121E+04    0.10715E-03   -0.11368E-03  2157   0.340E-02    0.411E-02
DAV:   6    -0.242893906964E+04    0.11571E-04   -0.30713E-04  2031   0.180E-02    0.203E-02
DAV:   7    -0.242893906497E+04    0.46715E-05   -0.37988E-05  1725   0.826E-03 
 157 F= -.24289391E+04 E0= -.24290227E+04  d E =-.203559E-02
 trial-energy change:   -0.002036  1 .order   -0.002040   -0.003107   -0.000972
 step:   0.5475(harm=  0.5475)  dis= 0.01074  next Energy= -2428.939291 (dE=-0.226E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242893871092E+04    0.35871E-03   -0.33029E-01  1704   0.698E-01    0.135E-01
DAV:   2    -0.242893935314E+04   -0.64222E-03   -0.73650E-03  1959   0.948E-02    0.757E-02
DAV:   3    -0.242893931950E+04    0.33637E-04   -0.39874E-04  2229   0.204E-02    0.647E-02
DAV:   4    -0.242893929731E+04    0.22191E-04   -0.49816E-04  2283   0.164E-02    0.517E-02
DAV:   5    -0.242893927517E+04    0.22138E-04   -0.22359E-04  2058   0.164E-02    0.212E-02
DAV:   6    -0.242893927055E+04    0.46188E-05   -0.60439E-05  1707   0.910E-03 
 158 F= -.24289393E+04 E0= -.24290231E+04  d E =-.224118E-02
 curvature:  -4.92 expect dE=-0.372E-01 dE for cont linesearch -0.182E-06
 trial: gam= 0.82514 g(F)=  0.755E-02 g(S)=  0.000E+00 ort =-0.740E-04 (trialstep = 0.410E+00)
 search vector abs. value=  0.109E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242893914895E+04    0.12622E-03   -0.13479E+00  1704   0.141E+00    0.277E-01
DAV:   2    -0.242894170052E+04   -0.25516E-02   -0.29840E-02  1959   0.191E-01    0.154E-01
DAV:   3    -0.242894152011E+04    0.18040E-03   -0.12641E-03  2103   0.410E-02    0.112E-01
DAV:   4    -0.242894144388E+04    0.76239E-04   -0.10523E-03  2274   0.320E-02    0.889E-02
DAV:   5    -0.242894140482E+04    0.39057E-04   -0.11087E-03  2220   0.314E-02    0.679E-02
DAV:   6    -0.242894135993E+04    0.44891E-04   -0.48820E-04  2157   0.184E-02    0.240E-02
DAV:   7    -0.242894135833E+04    0.15965E-05   -0.52924E-05  1698   0.841E-03 
 159 F= -.24289414E+04 E0= -.24290250E+04  d E =-.208778E-02
 trial-energy change:   -0.002088  1 .order   -0.002059   -0.003075   -0.001043
 step:   0.6210(harm=  0.6210)  dis= 0.01075  next Energy= -2428.941597 (dE=-0.233E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242894102077E+04    0.33916E-03   -0.35553E-01  1704   0.725E-01    0.145E-01
DAV:   2    -0.242894169993E+04   -0.67916E-03   -0.79640E-03  1968   0.994E-02    0.798E-02
DAV:   3    -0.242894164566E+04    0.54269E-04   -0.30472E-04  2103   0.226E-02    0.578E-02
DAV:   4    -0.242894161752E+04    0.28142E-04   -0.22126E-04  2103   0.174E-02    0.425E-02
DAV:   5    -0.242894158949E+04    0.28023E-04   -0.18946E-04  2085   0.188E-02    0.255E-02
DAV:   6    -0.242894158286E+04    0.66348E-05   -0.11366E-04  2067   0.103E-02    0.147E-02
DAV:   7    -0.242894157895E+04    0.39129E-05   -0.15110E-05  1158   0.505E-03 
 160 F= -.24289416E+04 E0= -.24290248E+04  d E =-.230839E-02
 curvature:  -4.50 expect dE=-0.353E-01 dE for cont linesearch -0.449E-06
 trial: gam= 1.05950 g(F)=  0.785E-02 g(S)=  0.000E+00 ort =-0.104E-03 (trialstep = 0.379E+00)
 search vector abs. value=  0.129E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242894145168E+04    0.13118E-03   -0.13095E+00  1704   0.139E+00    0.267E-01
DAV:   2    -0.242894392258E+04   -0.24709E-02   -0.28570E-02  1959   0.188E-01    0.158E-01
DAV:   3    -0.242894376385E+04    0.15873E-03   -0.11911E-03  2103   0.428E-02    0.119E-01
DAV:   4    -0.242894362996E+04    0.13389E-03   -0.61960E-04  2094   0.317E-02    0.759E-02
DAV:   5    -0.242894359457E+04    0.35386E-04   -0.51716E-04  2022   0.278E-02    0.361E-02
DAV:   6    -0.242894358805E+04    0.65198E-05   -0.22882E-04  2094   0.136E-02    0.246E-02
DAV:   7    -0.242894358273E+04    0.53207E-05   -0.42193E-05  1257   0.669E-03 
 161 F= -.24289436E+04 E0= -.24290270E+04  d E =-.200379E-02
 trial-energy change:   -0.002004  1 .order   -0.001986   -0.002938   -0.001034
 step:   0.5855(harm=  0.5855)  dis= 0.01130  next Energy= -2428.943846 (dE=-0.227E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242894323196E+04    0.35609E-03   -0.38729E-01  1704   0.757E-01    0.147E-01
DAV:   2    -0.242894397611E+04   -0.74415E-03   -0.85623E-03  1959   0.103E-01    0.867E-02
DAV:   3    -0.242894392879E+04    0.47321E-04   -0.38377E-04  2103   0.235E-02    0.655E-02
DAV:   4    -0.242894388821E+04    0.40579E-04   -0.22392E-04  2067   0.176E-02    0.420E-02
DAV:   5    -0.242894387293E+04    0.15286E-04   -0.14862E-04  2031   0.157E-02    0.152E-02
DAV:   6    -0.242894387221E+04    0.71808E-06   -0.50976E-05  1527   0.778E-03 
 162 F= -.24289439E+04 E0= -.24290277E+04  d E =-.229326E-02
 curvature:  -4.89 expect dE=-0.361E-01 dE for cont linesearch -0.257E-06
 trial: gam= 0.88471 g(F)=  0.737E-02 g(S)=  0.000E+00 ort =-0.825E-04 (trialstep = 0.421E+00)
 search vector abs. value=  0.109E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242894358096E+04    0.29196E-03   -0.13673E+00  1704   0.142E+00    0.284E-01
DAV:   2    -0.242894611710E+04   -0.25361E-02   -0.29908E-02  1959   0.193E-01    0.153E-01
DAV:   3    -0.242894592907E+04    0.18803E-03   -0.11229E-03  2121   0.402E-02    0.111E-01
DAV:   4    -0.242894593558E+04   -0.65103E-05   -0.16650E-03  2400   0.364E-02    0.122E-01
DAV:   5    -0.242894579422E+04    0.14136E-03   -0.15049E-03  2301   0.337E-02    0.454E-02
DAV:   6    -0.242894578612E+04    0.81003E-05   -0.32908E-04  2031   0.167E-02    0.223E-02
DAV:   7    -0.242894578010E+04    0.60192E-05   -0.39452E-05  1725   0.835E-03 
 163 F= -.24289458E+04 E0= -.24290299E+04  d E =-.190789E-02
 trial-energy change:   -0.001908  1 .order   -0.001913   -0.003067   -0.000759
 step:   0.5589(harm=  0.5589)  dis= 0.01002  next Energy= -2428.945910 (dE=-0.204E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242894564918E+04    0.13694E-03   -0.14808E-01  1704   0.468E-01    0.955E-02
DAV:   2    -0.242894592813E+04   -0.27896E-03   -0.32950E-03  1986   0.643E-02    0.510E-02
DAV:   3    -0.242894590454E+04    0.23593E-04   -0.10989E-04  2067   0.152E-02    0.373E-02
DAV:   4    -0.242894589652E+04    0.80205E-05   -0.11722E-04  1653   0.130E-02    0.334E-02
DAV:   5    -0.242894587979E+04    0.16726E-04   -0.13217E-04  1905   0.140E-02    0.206E-02
DAV:   6    -0.242894587472E+04    0.50772E-05   -0.58755E-05  1662   0.751E-03 
 164 F= -.24289459E+04 E0= -.24290302E+04  d E =-.200251E-02
 curvature:  -4.16 expect dE=-0.285E-01 dE for cont linesearch -0.298E-06
 trial: gam= 0.92016 g(F)=  0.686E-02 g(S)=  0.000E+00 ort =-0.882E-04 (trialstep = 0.448E+00)
 search vector abs. value=  0.986E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242894555666E+04    0.32314E-03   -0.14112E+00  1704   0.144E+00    0.283E-01
DAV:   2    -0.242894818807E+04   -0.26314E-02   -0.30666E-02  1968   0.194E-01    0.156E-01
DAV:   3    -0.242894801518E+04    0.17289E-03   -0.12977E-03  2175   0.394E-02    0.120E-01
DAV:   4    -0.242894795677E+04    0.58406E-04   -0.16413E-03  2346   0.331E-02    0.108E-01
DAV:   5    -0.242894788694E+04    0.69831E-04   -0.13706E-03  2211   0.319E-02    0.608E-02
DAV:   6    -0.242894784673E+04    0.40215E-04   -0.31350E-04  2058   0.181E-02    0.214E-02
DAV:   7    -0.242894784337E+04    0.33585E-05   -0.47675E-05  1788   0.879E-03 
 165 F= -.24289478E+04 E0= -.24290315E+04  d E =-.196865E-02
 trial-energy change:   -0.001969  1 .order   -0.001932   -0.003039   -0.000825
 step:   0.6155(harm=  0.6155)  dis= 0.01077  next Energy= -2428.947961 (dE=-0.209E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242894765782E+04    0.18890E-03   -0.19672E-01  1704   0.539E-01    0.108E-01
DAV:   2    -0.242894802667E+04   -0.36885E-03   -0.43540E-03  1986   0.737E-02    0.589E-02
DAV:   3    -0.242894799438E+04    0.32291E-04   -0.16404E-04  2103   0.163E-02    0.435E-02
DAV:   4    -0.242894798219E+04    0.12196E-04   -0.21213E-04  1887   0.140E-02    0.397E-02
DAV:   5    -0.242894795810E+04    0.24082E-04   -0.16824E-04  1968   0.154E-02    0.222E-02
DAV:   6    -0.242894795151E+04    0.65888E-05   -0.59160E-05  1851   0.855E-03 
 166 F= -.24289480E+04 E0= -.24290311E+04  d E =-.207680E-02
 curvature:  -4.48 expect dE=-0.356E-01 dE for cont linesearch -0.112E-05
 trial: gam= 1.13683 g(F)=  0.796E-02 g(S)=  0.000E+00 ort =-0.157E-03 (trialstep = 0.352E+00)
 search vector abs. value=  0.135E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242894795663E+04    0.14692E-05   -0.11537E+00  1704   0.131E+00    0.252E-01
DAV:   2    -0.242895008917E+04   -0.21325E-02   -0.24857E-02  1959   0.175E-01    0.137E-01
DAV:   3    -0.242894991433E+04    0.17484E-03   -0.47966E-04  2094   0.304E-02    0.868E-02
DAV:   4    -0.242894993770E+04   -0.23372E-04   -0.82589E-04  2220   0.344E-02    0.848E-02
DAV:   5    -0.242894984477E+04    0.92929E-04   -0.61680E-04  2310   0.247E-02    0.317E-02
DAV:   6    -0.242894984331E+04    0.14673E-05   -0.12065E-04  1959   0.106E-02    0.205E-02
DAV:   7    -0.242894983889E+04    0.44169E-05   -0.24441E-05  1167   0.628E-03 
 167 F= -.24289498E+04 E0= -.24290329E+04  d E =-.188738E-02
 trial-energy change:   -0.001887  1 .order   -0.001899   -0.002736   -0.001062
 step:   0.5750(harm=  0.5750)  dis= 0.01189  next Energy= -2428.950188 (dE=-0.224E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242894940021E+04    0.44310E-03   -0.46504E-01  1704   0.829E-01    0.161E-01
DAV:   2    -0.242895027366E+04   -0.87345E-03   -0.10104E-02  1977   0.111E-01    0.872E-02
DAV:   3    -0.242895020383E+04    0.69823E-04   -0.18783E-04  2085   0.196E-02    0.553E-02
DAV:   4    -0.242895021338E+04   -0.95474E-05   -0.32320E-04  2211   0.212E-02    0.527E-02
DAV:   5    -0.242895017484E+04    0.38544E-04   -0.22886E-04  2157   0.147E-02    0.170E-02
DAV:   6    -0.242895017494E+04   -0.10620E-06   -0.37647E-05  1464   0.652E-03 
 168 F= -.24289502E+04 E0= -.24290333E+04  d E =-.222343E-02
 curvature:  -4.99 expect dE=-0.360E-01 dE for cont linesearch -0.423E-07
 trial: gam= 0.86776 g(F)=  0.721E-02 g(S)=  0.000E+00 ort =-0.338E-04 (trialstep = 0.396E+00)
 search vector abs. value=  0.109E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242895010996E+04    0.64878E-04   -0.11898E+00  1704   0.133E+00    0.264E-01
DAV:   2    -0.242895231155E+04   -0.22016E-02   -0.25860E-02  1968   0.179E-01    0.141E-01
DAV:   3    -0.242895213902E+04    0.17252E-03   -0.66842E-04  2103   0.347E-02    0.959E-02
DAV:   4    -0.242895217853E+04   -0.39504E-04   -0.13278E-03  2382   0.355E-02    0.112E-01
DAV:   5    -0.242895202575E+04    0.15278E-03   -0.10044E-03  2292   0.313E-02    0.360E-02
DAV:   6    -0.242895202738E+04   -0.16277E-05   -0.21418E-04  2022   0.147E-02    0.237E-02
DAV:   7    -0.242895201942E+04    0.79540E-05   -0.29762E-05  1500   0.747E-03 
 169 F= -.24289520E+04 E0= -.24290358E+04  d E =-.184448E-02
 trial-energy change:   -0.001844  1 .order   -0.001845   -0.002847   -0.000843
 step:   0.5632(harm=  0.5632)  dis= 0.01043  next Energy= -2428.952198 (dE=-0.202E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242895183413E+04    0.19325E-03   -0.21104E-01  1704   0.559E-01    0.113E-01
DAV:   2    -0.242895222114E+04   -0.38701E-03   -0.46494E-03  2013   0.766E-02    0.599E-02
DAV:   3    -0.242895218093E+04    0.40211E-04   -0.12168E-04  2094   0.178E-02    0.414E-02
DAV:   4    -0.242895217309E+04    0.78367E-05   -0.15739E-04  2112   0.166E-02    0.414E-02
DAV:   5    -0.242895213616E+04    0.36936E-04   -0.14511E-04  1941   0.172E-02    0.200E-02
DAV:   6    -0.242895213178E+04    0.43787E-05   -0.71850E-05  1941   0.882E-03 
 170 F= -.24289521E+04 E0= -.24290365E+04  d E =-.195683E-02
 curvature:  -4.27 expect dE=-0.332E-01 dE for cont linesearch -0.200E-05
 trial: gam= 1.07350 g(F)=  0.779E-02 g(S)=  0.000E+00 ort =-0.226E-03 (trialstep = 0.352E+00)
 search vector abs. value=  0.133E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242895200520E+04    0.13096E-03   -0.11762E+00  1704   0.132E+00    0.251E-01
DAV:   2    -0.242895421478E+04   -0.22096E-02   -0.25599E-02  1941   0.177E-01    0.141E-01
DAV:   3    -0.242895406439E+04    0.15040E-03   -0.90335E-04  2103   0.334E-02    0.101E-01
DAV:   4    -0.242895404263E+04    0.21754E-04   -0.11874E-03  2301   0.292E-02    0.937E-02
DAV:   5    -0.242895398835E+04    0.54286E-04   -0.10566E-03  2211   0.270E-02    0.541E-02
DAV:   6    -0.242895395950E+04    0.28841E-04   -0.24098E-04  2058   0.147E-02    0.195E-02
DAV:   7    -0.242895395840E+04    0.11090E-05   -0.31698E-05  1473   0.710E-03 
 171 F= -.24289540E+04 E0= -.24290382E+04  d E =-.182662E-02
 trial-energy change:   -0.001827  1 .order   -0.001808   -0.002659   -0.000957
 step:   0.5504(harm=  0.5504)  dis= 0.01135  next Energy= -2428.954208 (dE=-0.208E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242895361029E+04    0.34922E-03   -0.37188E-01  1704   0.741E-01    0.143E-01
DAV:   2    -0.242895432191E+04   -0.71162E-03   -0.81513E-03  1950   0.100E-01    0.790E-02
DAV:   3    -0.242895427262E+04    0.49292E-04   -0.21194E-04  2094   0.186E-02    0.544E-02
DAV:   4    -0.242895426586E+04    0.67541E-05   -0.23527E-04  2103   0.171E-02    0.464E-02
DAV:   5    -0.242895423955E+04    0.26318E-04   -0.16185E-04  2049   0.147E-02    0.147E-02
DAV:   6    -0.242895423924E+04    0.31103E-06   -0.40675E-05  1464   0.679E-03 
 172 F= -.24289542E+04 E0= -.24290382E+04  d E =-.210746E-02
 curvature:  -4.84 expect dE=-0.367E-01 dE for cont linesearch -0.904E-08
 trial: gam= 0.86291 g(F)=  0.758E-02 g(S)=  0.000E+00 ort =-0.157E-04 (trialstep = 0.392E+00)
 search vector abs. value=  0.106E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242895426136E+04   -0.21817E-04   -0.11772E+00  1704   0.132E+00    0.267E-01
DAV:   2    -0.242895645861E+04   -0.21972E-02   -0.26225E-02  1977   0.182E-01    0.144E-01
DAV:   3    -0.242895627540E+04    0.18321E-03   -0.11263E-03  2094   0.397E-02    0.100E-01
DAV:   4    -0.242895621045E+04    0.64948E-04   -0.91438E-04  2265   0.326E-02    0.832E-02
DAV:   5    -0.242895615616E+04    0.54293E-04   -0.96448E-04  2238   0.318E-02    0.653E-02
DAV:   6    -0.242895611316E+04    0.42999E-04   -0.46582E-04  2184   0.183E-02    0.244E-02
DAV:   7    -0.242895610856E+04    0.46012E-05   -0.47792E-05  1779   0.876E-03 
 173 F= -.24289561E+04 E0= -.24290399E+04  d E =-.186932E-02
 trial-energy change:   -0.001869  1 .order   -0.001893   -0.002966   -0.000821
 step:   0.5420(harm=  0.5420)  dis= 0.00999  next Energy= -2428.956289 (dE=-0.205E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242895596459E+04    0.14857E-03   -0.17266E-01  1704   0.506E-01    0.105E-01
DAV:   2    -0.242895628464E+04   -0.32006E-03   -0.39116E-03  2004   0.709E-02    0.556E-02
DAV:   3    -0.242895624965E+04    0.34993E-04   -0.15441E-04  2094   0.176E-02    0.390E-02
DAV:   4    -0.242895623152E+04    0.18127E-04   -0.97150E-05  1986   0.142E-02    0.293E-02
DAV:   5    -0.242895620612E+04    0.25406E-04   -0.62412E-05  1896   0.160E-02    0.149E-02
DAV:   6    -0.242895620158E+04    0.45394E-05   -0.58342E-05  1941   0.881E-03 
 174 F= -.24289562E+04 E0= -.24290397E+04  d E =-.196234E-02
 curvature:  -3.81 expect dE=-0.274E-01 dE for cont linesearch -0.152E-05
 trial: gam= 0.97409 g(F)=  0.719E-02 g(S)=  0.000E+00 ort =-0.206E-03 (trialstep = 0.417E+00)
 search vector abs. value=  0.108E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242895580815E+04    0.39796E-03   -0.13243E+00  1704   0.140E+00    0.269E-01
DAV:   2    -0.242895831675E+04   -0.25086E-02   -0.29132E-02  1977   0.190E-01    0.151E-01
DAV:   3    -0.242895815164E+04    0.16511E-03   -0.10382E-03  2130   0.375E-02    0.111E-01
DAV:   4    -0.242895810402E+04    0.47615E-04   -0.12471E-03  2328   0.318E-02    0.977E-02
DAV:   5    -0.242895804060E+04    0.63422E-04   -0.10454E-03  2229   0.297E-02    0.576E-02
DAV:   6    -0.242895801056E+04    0.30046E-04   -0.31140E-04  2112   0.165E-02    0.221E-02
DAV:   7    -0.242895800791E+04    0.26498E-05   -0.38815E-05  1518   0.796E-03 
 175 F= -.24289580E+04 E0= -.24290422E+04  d E =-.180633E-02
 trial-energy change:   -0.001806  1 .order   -0.001768   -0.002912   -0.000625
 step:   0.5305(harm=  0.5305)  dis= 0.00974  next Energy= -2428.958055 (dE=-0.185E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242895791705E+04    0.93506E-04   -0.98995E-02  1704   0.383E-01    0.764E-02
DAV:   2    -0.242895810982E+04   -0.19277E-03   -0.22424E-03  2004   0.530E-02    0.419E-02
DAV:   3    -0.242895809535E+04    0.14465E-04   -0.64806E-05  1959   0.117E-02    0.300E-02
DAV:   4    -0.242895808755E+04    0.77987E-05   -0.49136E-05  1419   0.986E-03 
 176 F= -.24289581E+04 E0= -.24290428E+04  d E =-.188598E-02
 curvature:  -4.09 expect dE=-0.277E-01 dE for cont linesearch -0.252E-05
 trial: gam= 0.85385 g(F)=  0.677E-02 g(S)=  0.000E+00 ort = 0.258E-03 (trialstep = 0.439E+00)
 search vector abs. value=  0.858E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242895783157E+04    0.26379E-03   -0.12147E+00  1704   0.134E+00    0.272E-01
DAV:   2    -0.242896011596E+04   -0.22844E-02   -0.27162E-02  1977   0.185E-01    0.153E-01
DAV:   3    -0.242896001987E+04    0.96087E-04   -0.24390E-03  2256   0.462E-02    0.143E-01
DAV:   4    -0.242895983721E+04    0.18267E-03   -0.17372E-03  2337   0.330E-02    0.896E-02
DAV:   5    -0.242895980298E+04    0.34229E-04   -0.89024E-04  2112   0.327E-02    0.545E-02
DAV:   6    -0.242895976393E+04    0.39048E-04   -0.30211E-04  2058   0.193E-02    0.206E-02
DAV:   7    -0.242895975967E+04    0.42541E-05   -0.49222E-05  1941   0.891E-03 
 177 F= -.24289598E+04 E0= -.24290445E+04  d E =-.167212E-02
 trial-energy change:   -0.001672  1 .order   -0.001748   -0.003073   -0.000422
 step:   0.5275(harm=  0.5095)  dis= 0.00854  next Energy= -2428.959801 (dE=-0.171E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242895969639E+04    0.67543E-04   -0.49168E-02  1716   0.270E-01    0.576E-02
DAV:   2    -0.242895979186E+04   -0.95473E-04   -0.11621E-03  2022   0.387E-02    0.310E-02
DAV:   3    -0.242895978336E+04    0.85011E-05   -0.75995E-05  1626   0.108E-02 
 178 F= -.24289598E+04 E0= -.24290446E+04  d E =-.169580E-02
 curvature:  -2.92 expect dE=-0.186E-01 dE for cont linesearch -0.754E-08
 trial: gam= 0.92922 g(F)=  0.639E-02 g(S)=  0.000E+00 ort =-0.149E-04 (trialstep = 0.457E+00)
 search vector abs. value=  0.804E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242895954978E+04    0.24208E-03   -0.12168E+00  1704   0.134E+00    0.272E-01
DAV:   2    -0.242896182944E+04   -0.22797E-02   -0.27366E-02  1986   0.184E-01    0.165E-01
DAV:   3    -0.242896176505E+04    0.64395E-04   -0.34455E-03  2319   0.494E-02    0.163E-01
DAV:   4    -0.242896149487E+04    0.27018E-03   -0.19425E-03  2373   0.359E-02    0.871E-02
DAV:   5    -0.242896146497E+04    0.29892E-04   -0.87805E-04  2067   0.324E-02    0.411E-02
DAV:   6    -0.242896143968E+04    0.25293E-04   -0.34613E-04  2085   0.179E-02    0.193E-02
DAV:   7    -0.242896143342E+04    0.62633E-05   -0.39041E-05  1878   0.901E-03 
 179 F= -.24289614E+04 E0= -.24290450E+04  d E =-.165006E-02
 trial-energy change:   -0.001650  1 .order   -0.001702   -0.002914   -0.000491
 step:   0.5673(harm=  0.5496)  dis= 0.00880  next Energy= -2428.961492 (dE=-0.171E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242896134323E+04    0.96452E-04   -0.70928E-02  1704   0.324E-01    0.672E-02
DAV:   2    -0.242896147906E+04   -0.13583E-03   -0.16928E-03  2022   0.463E-02    0.442E-02
DAV:   3    -0.242896147106E+04    0.79903E-05   -0.28542E-04  2211   0.144E-02    0.446E-02
DAV:   4    -0.242896144554E+04    0.25525E-04   -0.13824E-04  1617   0.101E-02    0.207E-02
DAV:   5    -0.242896143401E+04    0.11527E-04   -0.41334E-05  1680   0.119E-02    0.146E-02
DAV:   6    -0.242896142638E+04    0.76298E-05   -0.30131E-05  1689   0.815E-03 
 180 F= -.24289614E+04 E0= -.24290443E+04  d E =-.164302E-02
 curvature:  -3.34 expect dE=-0.269E-01 dE for cont linesearch -0.953E-05
 trial: gam= 1.23159 g(F)=  0.806E-02 g(S)=  0.000E+00 ort =-0.479E-03 (trialstep = 0.299E+00)
 search vector abs. value=  0.129E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242896166895E+04   -0.23494E-03   -0.81656E-01  1704   0.110E+00    0.215E-01
DAV:   2    -0.242896321447E+04   -0.15455E-02   -0.17950E-02  1977   0.149E-01    0.121E-01
DAV:   3    -0.242896312575E+04    0.88716E-04   -0.66917E-04  2103   0.333E-02    0.940E-02
DAV:   4    -0.242896305065E+04    0.75099E-04   -0.47652E-04  2148   0.266E-02    0.664E-02
DAV:   5    -0.242896303906E+04    0.11599E-04   -0.67193E-04  2175   0.256E-02    0.573E-02
DAV:   6    -0.242896300438E+04    0.34671E-04   -0.28930E-04  2175   0.141E-02    0.169E-02
DAV:   7    -0.242896300437E+04    0.18365E-07   -0.24969E-05  1473   0.680E-03 
 181 F= -.24289630E+04 E0= -.24290459E+04  d E =-.157798E-02
 trial-energy change:   -0.001578  1 .order   -0.001579   -0.002233   -0.000925
 step:   0.5104(harm=  0.5104)  dis= 0.00989  next Energy= -2428.963332 (dE=-0.191E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242896263451E+04    0.36987E-03   -0.40824E-01  1704   0.778E-01    0.153E-01
DAV:   2    -0.242896341937E+04   -0.78486E-03   -0.90398E-03  1977   0.106E-01    0.851E-02
DAV:   3    -0.242896337453E+04    0.44844E-04   -0.30227E-04  2094   0.230E-02    0.650E-02
DAV:   4    -0.242896334118E+04    0.33350E-04   -0.22113E-04  2103   0.189E-02    0.466E-02
DAV:   5    -0.242896333124E+04    0.99351E-05   -0.28770E-04  2157   0.181E-02    0.368E-02
DAV:   6    -0.242896331773E+04    0.13509E-04   -0.12504E-04  1779   0.949E-03    0.118E-02
DAV:   7    -0.242896331715E+04    0.58505E-06   -0.11701E-05  1158   0.502E-03 
 182 F= -.24289633E+04 E0= -.24290463E+04  d E =-.189077E-02
 curvature:  -4.40 expect dE=-0.362E-01 dE for cont linesearch -0.176E-06
 trial: gam= 0.84680 g(F)=  0.822E-02 g(S)=  0.000E+00 ort =-0.718E-04 (trialstep = 0.341E+00)
 search vector abs. value=  0.100E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242896373968E+04   -0.42194E-03   -0.85913E-01  1704   0.113E+00    0.235E-01
DAV:   2    -0.242896535487E+04   -0.16152E-02   -0.19434E-02  1977   0.155E-01    0.126E-01
DAV:   3    -0.242896525909E+04    0.95777E-04   -0.14657E-03  2229   0.366E-02    0.113E-01
DAV:   4    -0.242896517252E+04    0.86570E-04   -0.15428E-03  2355   0.283E-02    0.837E-02
DAV:   5    -0.242896510503E+04    0.67493E-04   -0.55593E-04  2112   0.273E-02    0.346E-02
DAV:   6    -0.242896509007E+04    0.14956E-04   -0.18366E-04  2058   0.161E-02    0.179E-02
DAV:   7    -0.242896508399E+04    0.60813E-05   -0.33069E-05  1716   0.803E-03 
 183 F= -.24289651E+04 E0= -.24290492E+04  d E =-.176684E-02
 trial-energy change:   -0.001767  1 .order   -0.001778   -0.002784   -0.000773
 step:   0.4724(harm=  0.4724)  dis= 0.00792  next Energy= -2428.965244 (dE=-0.193E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242896501684E+04    0.73231E-04   -0.12707E-01  1704   0.434E-01    0.929E-02
DAV:   2    -0.242896524783E+04   -0.23098E-03   -0.29233E-03  2022   0.611E-02    0.497E-02
DAV:   3    -0.242896522402E+04    0.23812E-04   -0.22102E-04  2184   0.165E-02    0.439E-02
DAV:   4    -0.242896520426E+04    0.19758E-04   -0.21535E-04  1815   0.125E-02    0.330E-02
DAV:   5    -0.242896517786E+04    0.26400E-04   -0.82349E-05  1779   0.150E-02    0.175E-02
DAV:   6    -0.242896516773E+04    0.10123E-04   -0.46620E-05  1932   0.971E-03    0.101E-02
DAV:   7    -0.242896516130E+04    0.64383E-05   -0.10784E-05  1374   0.623E-03 
 184 F= -.24289652E+04 E0= -.24290501E+04  d E =-.184415E-02
 curvature:  -2.91 expect dE=-0.187E-01 dE for cont linesearch -0.743E-06
 trial: gam= 0.80646 g(F)=  0.641E-02 g(S)=  0.000E+00 ort =-0.160E-03 (trialstep = 0.368E+00)
 search vector abs. value=  0.715E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242896542569E+04   -0.25796E-03   -0.72941E-01  1704   0.104E+00    0.209E-01
DAV:   2    -0.242896680867E+04   -0.13830E-02   -0.16562E-02  1977   0.143E-01    0.113E-01
DAV:   3    -0.242896669606E+04    0.11261E-03   -0.71037E-04  2094   0.292E-02    0.781E-02
DAV:   4    -0.242896666251E+04    0.33554E-04   -0.46399E-04  2085   0.236E-02    0.601E-02
DAV:   5    -0.242896662975E+04    0.32756E-04   -0.27947E-04  2103   0.214E-02    0.341E-02
DAV:   6    -0.242896662108E+04    0.86668E-05   -0.17731E-04  2049   0.115E-02    0.193E-02
DAV:   7    -0.242896661874E+04    0.23414E-05   -0.32448E-05  1149   0.539E-03 
 185 F= -.24289666E+04 E0= -.24290515E+04  d E =-.145745E-02
 trial-energy change:   -0.001457  1 .order   -0.001453   -0.002310   -0.000596
 step:   0.4955(harm=  0.4955)  dis= 0.00695  next Energy= -2428.966718 (dE=-0.156E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242896657130E+04    0.49780E-04   -0.88583E-02  1704   0.362E-01    0.753E-02
DAV:   2    -0.242896674503E+04   -0.17373E-03   -0.20541E-03  1977   0.504E-02    0.399E-02
DAV:   3    -0.242896673183E+04    0.13204E-04   -0.82958E-05  1905   0.107E-02    0.282E-02
DAV:   4    -0.242896672702E+04    0.48074E-05   -0.65319E-05  1410   0.877E-03 
 186 F= -.24289667E+04 E0= -.24290514E+04  d E =-.156573E-02
 curvature:  -2.82 expect dE=-0.162E-01 dE for cont linesearch -0.202E-05
 trial: gam= 0.81340 g(F)=  0.573E-02 g(S)=  0.000E+00 ort = 0.226E-03 (trialstep = 0.393E+00)
 search vector abs. value=  0.534E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242896720060E+04   -0.46877E-03   -0.61127E-01  1704   0.951E-01    0.205E-01
DAV:   2    -0.242896831234E+04   -0.11117E-02   -0.13616E-02  2004   0.131E-01    0.110E-01
DAV:   3    -0.242896823924E+04    0.73106E-04   -0.92643E-04  2247   0.351E-02    0.977E-02
DAV:   4    -0.242896814170E+04    0.97535E-04   -0.76305E-04  2310   0.269E-02    0.662E-02
DAV:   5    -0.242896810136E+04    0.40338E-04   -0.55915E-04  2121   0.262E-02    0.479E-02
DAV:   6    -0.242896806608E+04    0.35290E-04   -0.22876E-04  2076   0.166E-02    0.176E-02
DAV:   7    -0.242896805849E+04    0.75848E-05   -0.38771E-05  1887   0.890E-03 
 187 F= -.24289681E+04 E0= -.24290518E+04  d E =-.133147E-02
 trial-energy change:   -0.001331  1 .order   -0.001428   -0.002325   -0.000531
 step:   0.6376(harm=  0.5095)  dis= 0.00745  next Energy= -2428.968200 (dE=-0.147E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242896764506E+04    0.42102E-03   -0.23768E-01  1704   0.594E-01    0.128E-01
DAV:   2    -0.242896807147E+04   -0.42641E-03   -0.53941E-03  2040   0.836E-02    0.667E-02
DAV:   3    -0.242896801584E+04    0.55628E-04   -0.20417E-04  2094   0.222E-02    0.494E-02
DAV:   4    -0.242896798431E+04    0.31531E-04   -0.14150E-04  2067   0.173E-02    0.377E-02
DAV:   5    -0.242896794285E+04    0.41463E-04   -0.13892E-04  2022   0.199E-02    0.255E-02
DAV:   6    -0.242896793244E+04    0.10406E-04   -0.11751E-04  2049   0.113E-02    0.148E-02
DAV:   7    -0.242896792336E+04    0.90840E-05   -0.13904E-05  1392   0.730E-03 
 188 F= -.24289679E+04 E0= -.24290508E+04  d E =-.119633E-02
 curvature:   0.49 expect dE= 0.457E-02 dE for cont linesearch  0.246E-04
 ZBRENT: interpolating
 opt :   0.5035  next Energy= -2428.968133 (dE=-0.141E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242896792799E+04    0.44453E-05   -0.71275E-02  1704   0.325E-01    0.697E-02
DAV:   2    -0.242896806027E+04   -0.13228E-03   -0.16026E-03  2004   0.450E-02    0.366E-02
DAV:   3    -0.242896805037E+04    0.98970E-05   -0.64112E-05  1842   0.102E-02 
 189 F= -.24289681E+04 E0= -.24290509E+04  d E =-.132335E-02
 curvature:  -1.48 expect dE=-0.974E-02 dE for cont linesearch -0.586E-05
 trial: gam= 1.18587 g(F)=  0.660E-02 g(S)=  0.000E+00 ort =-0.461E-03 (trialstep = 0.275E+00)
 search vector abs. value=  0.806E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242896847947E+04   -0.41920E-03   -0.43162E-01  1704   0.800E-01    0.154E-01
DAV:   2    -0.242896933285E+04   -0.85337E-03   -0.99450E-03  1977   0.111E-01    0.865E-02
DAV:   3    -0.242896929136E+04    0.41493E-04   -0.56445E-04  2103   0.262E-02    0.724E-02
DAV:   4    -0.242896924037E+04    0.50986E-04   -0.33824E-04  2175   0.189E-02    0.487E-02
DAV:   5    -0.242896923838E+04    0.19876E-05   -0.39283E-04  2139   0.179E-02    0.441E-02
DAV:   6    -0.242896921592E+04    0.22462E-04   -0.16440E-04  1950   0.108E-02    0.119E-02
DAV:   7    -0.242896921638E+04   -0.46336E-06   -0.19298E-05  1194   0.535E-03 
 190 F= -.24289692E+04 E0= -.24290524E+04  d E =-.116601E-02
 trial-energy change:   -0.001166  1 .order   -0.001162   -0.001665   -0.000660
 step:   0.4557(harm=  0.4557)  dis= 0.00642  next Energy= -2428.969429 (dE=-0.138E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242896910785E+04    0.10807E-03   -0.18572E-01  1704   0.525E-01    0.105E-01
DAV:   2    -0.242896946024E+04   -0.35239E-03   -0.42081E-03  1977   0.721E-02    0.577E-02
DAV:   3    -0.242896943278E+04    0.27463E-04   -0.17214E-04  2112   0.148E-02    0.413E-02
DAV:   4    -0.242896942728E+04    0.55013E-05   -0.20896E-04  1833   0.130E-02    0.393E-02
DAV:   5    -0.242896941274E+04    0.14542E-04   -0.16520E-04  2031   0.123E-02    0.211E-02
DAV:   6    -0.242896940831E+04    0.44319E-05   -0.47837E-05  1437   0.690E-03 
 191 F= -.24289694E+04 E0= -.24290529E+04  d E =-.135793E-02
 curvature:  -3.03 expect dE=-0.196E-01 dE for cont linesearch -0.146E-05
 trial: gam= 0.78825 g(F)=  0.646E-02 g(S)=  0.000E+00 ort =-0.197E-03 (trialstep = 0.311E+00)
 search vector abs. value=  0.562E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897006651E+04   -0.65377E-03   -0.40702E-01  1704   0.777E-01    0.169E-01
DAV:   2    -0.242897084451E+04   -0.77801E-03   -0.95535E-03  2013   0.110E-01    0.867E-02
DAV:   3    -0.242897077235E+04    0.72167E-04   -0.49154E-04  2112   0.265E-02    0.640E-02
DAV:   4    -0.242897074168E+04    0.30666E-04   -0.41392E-04  2238   0.204E-02    0.524E-02
DAV:   5    -0.242897071204E+04    0.29644E-04   -0.37233E-04  2193   0.206E-02    0.378E-02
DAV:   6    -0.242897069457E+04    0.17469E-04   -0.16306E-04  2085   0.123E-02    0.149E-02
DAV:   7    -0.242897069054E+04    0.40291E-05   -0.19630E-05  1428   0.643E-03 
 192 F= -.24289707E+04 E0= -.24290548E+04  d E =-.128223E-02
 trial-energy change:   -0.001282  1 .order   -0.001303   -0.001962   -0.000644
 step:   0.4631(harm=  0.4631)  dis= 0.00536  next Energy= -2428.970868 (dE=-0.146E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897067643E+04    0.18137E-04   -0.97151E-02  1704   0.380E-01    0.839E-02
DAV:   2    -0.242897085662E+04   -0.18019E-03   -0.22872E-03  2031   0.543E-02    0.424E-02
DAV:   3    -0.242897083173E+04    0.24896E-04   -0.90702E-05  2085   0.146E-02    0.304E-02
DAV:   4    -0.242897081878E+04    0.12949E-04   -0.59131E-05  1707   0.114E-02    0.232E-02
DAV:   5    -0.242897079591E+04    0.22867E-04   -0.30721E-05  1635   0.137E-02    0.931E-03
DAV:   6    -0.242897079200E+04    0.39114E-05   -0.38578E-05  1887   0.779E-03 
 193 F= -.24289708E+04 E0= -.24290554E+04  d E =-.138369E-02
 curvature:  -2.07 expect dE=-0.104E-01 dE for cont linesearch -0.104E-05
 trial: gam= 0.80223 g(F)=  0.501E-02 g(S)=  0.000E+00 ort =-0.168E-03 (trialstep = 0.342E+00)
 search vector abs. value=  0.409E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897127540E+04   -0.47948E-03   -0.37506E-01  1704   0.745E-01    0.155E-01
DAV:   2    -0.242897199879E+04   -0.72339E-03   -0.86060E-03  1995   0.103E-01    0.795E-02
DAV:   3    -0.242897193352E+04    0.65261E-04   -0.25295E-04  2103   0.195E-02    0.547E-02
DAV:   4    -0.242897193777E+04   -0.42421E-05   -0.43322E-04  2274   0.182E-02    0.614E-02
DAV:   5    -0.242897190191E+04    0.35855E-04   -0.37136E-04  2202   0.157E-02    0.247E-02
DAV:   6    -0.242897189940E+04    0.25077E-05   -0.66827E-05  1626   0.829E-03 
 194 F= -.24289719E+04 E0= -.24290563E+04  d E =-.110740E-02
 trial-energy change:   -0.001107  1 .order   -0.001093   -0.001667   -0.000518
 step:   0.4958(harm=  0.4958)  dis= 0.00480  next Energy= -2428.972002 (dE=-0.121E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897188138E+04    0.20534E-04   -0.76452E-02  1704   0.336E-01    0.736E-02
DAV:   2    -0.242897202889E+04   -0.14752E-03   -0.17941E-03  2004   0.474E-02    0.368E-02
DAV:   3    -0.242897201477E+04    0.14125E-04   -0.75045E-05  1905   0.106E-02    0.276E-02
DAV:   4    -0.242897201151E+04    0.32592E-05   -0.10714E-04  1509   0.934E-03    0.283E-02
DAV:   5    -0.242897199991E+04    0.11597E-04   -0.71412E-05  1527   0.959E-03    0.109E-02
DAV:   6    -0.242897199822E+04    0.16946E-05   -0.23393E-05  1446   0.587E-03 
 195 F= -.24289720E+04 E0= -.24290560E+04  d E =-.120622E-02
 curvature:  -2.08 expect dE=-0.996E-02 dE for cont linesearch -0.698E-06
 trial: gam= 0.90893 g(F)=  0.479E-02 g(S)=  0.000E+00 ort =-0.117E-03 (trialstep = 0.372E+00)
 search vector abs. value=  0.384E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897244574E+04   -0.44582E-03   -0.40250E-01  1704   0.772E-01    0.167E-01
DAV:   2    -0.242897321409E+04   -0.76835E-03   -0.93277E-03  2004   0.108E-01    0.896E-02
DAV:   3    -0.242897315389E+04    0.60198E-04   -0.57931E-04  2157   0.271E-02    0.736E-02
DAV:   4    -0.242897309783E+04    0.56058E-04   -0.43773E-04  2202   0.195E-02    0.491E-02
DAV:   5    -0.242897308280E+04    0.15028E-04   -0.32709E-04  2130   0.202E-02    0.422E-02
DAV:   6    -0.242897306077E+04    0.22032E-04   -0.16017E-04  2103   0.128E-02    0.137E-02
DAV:   7    -0.242897305886E+04    0.19147E-05   -0.24540E-05  1464   0.632E-03 
 196 F= -.24289731E+04 E0= -.24290567E+04  d E =-.106064E-02
 trial-energy change:   -0.001061  1 .order   -0.001087   -0.001744   -0.000431
 step:   0.4946(harm=  0.4946)  dis= 0.00447  next Energy= -2428.973156 (dE=-0.116E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897305218E+04    0.85929E-05   -0.43424E-02  1704   0.254E-01    0.563E-02
DAV:   2    -0.242897313427E+04   -0.82094E-04   -0.10306E-03  2022   0.364E-02    0.295E-02
DAV:   3    -0.242897312471E+04    0.95642E-05   -0.54692E-05  1608   0.998E-03 
 197 F= -.24289731E+04 E0= -.24290566E+04  d E =-.112649E-02
 curvature:  -2.03 expect dE=-0.873E-02 dE for cont linesearch -0.187E-05
 trial: gam= 0.82150 g(F)=  0.431E-02 g(S)=  0.000E+00 ort = 0.188E-03 (trialstep = 0.397E+00)
 search vector abs. value=  0.305E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897364860E+04   -0.51433E-03   -0.34913E-01  1704   0.719E-01    0.163E-01
DAV:   2    -0.242897430237E+04   -0.65377E-03   -0.80860E-03  2022   0.101E-01    0.883E-02
DAV:   3    -0.242897424554E+04    0.56831E-04   -0.44011E-04  2121   0.241E-02    0.685E-02
DAV:   4    -0.242897420629E+04    0.39243E-04   -0.38134E-04  2202   0.186E-02    0.489E-02
DAV:   5    -0.242897419211E+04    0.14180E-04   -0.28528E-04  2085   0.173E-02    0.338E-02
DAV:   6    -0.242897418012E+04    0.11992E-04   -0.10852E-04  1806   0.999E-03    0.129E-02
DAV:   7    -0.242897417861E+04    0.15118E-05   -0.13925E-05  1203   0.510E-03 
 198 F= -.24289742E+04 E0= -.24290583E+04  d E =-.105390E-02
 trial-energy change:   -0.001054  1 .order   -0.001065   -0.001770   -0.000359
 step:   0.4979(harm=  0.4979)  dis= 0.00388  next Energy= -2428.974235 (dE=-0.111E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897418422E+04   -0.40945E-05   -0.22786E-02  1716   0.184E-01    0.422E-02
DAV:   2    -0.242897422794E+04   -0.43720E-04   -0.56729E-04  2049   0.271E-02    0.240E-02
DAV:   3    -0.242897422224E+04    0.56906E-05   -0.51220E-05  1500   0.797E-03 
 199 F= -.24289742E+04 E0= -.24290585E+04  d E =-.109753E-02
 curvature:  -1.70 expect dE=-0.662E-02 dE for cont linesearch -0.118E-05
 trial: gam= 0.87573 g(F)=  0.389E-02 g(S)=  0.000E+00 ort = 0.145E-03 (trialstep = 0.417E+00)
 search vector abs. value=  0.276E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897457780E+04   -0.34987E-03   -0.36619E-01  1704   0.734E-01    0.164E-01
DAV:   2    -0.242897526629E+04   -0.68849E-03   -0.85585E-03  2013   0.103E-01    0.901E-02
DAV:   3    -0.242897522533E+04    0.40958E-04   -0.81040E-04  2238   0.273E-02    0.852E-02
DAV:   4    -0.242897516292E+04    0.62413E-04   -0.69137E-04  2337   0.205E-02    0.551E-02
DAV:   5    -0.242897513947E+04    0.23454E-04   -0.27324E-04  2076   0.193E-02    0.257E-02
DAV:   6    -0.242897513129E+04    0.81753E-05   -0.91738E-05  2049   0.111E-02 
 200 F= -.24289751E+04 E0= -.24290598E+04  d E =-.909046E-03
 trial-energy change:   -0.000909  1 .order   -0.000929   -0.001675   -0.000183
 step:   0.4683(harm=  0.4683)  dis= 0.00339  next Energy= -2428.975162 (dE=-0.940E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897512975E+04    0.97193E-05   -0.55827E-03  1734   0.908E-02    0.244E-02
DAV:   2    -0.242897513882E+04   -0.90705E-05   -0.15311E-04  2049   0.146E-02    0.125E-02
DAV:   3    -0.242897513624E+04    0.25751E-05   -0.15508E-05  1293   0.567E-03 
 201 F= -.24289751E+04 E0= -.24290598E+04  d E =-.913997E-03
 curvature:  -1.61 expect dE=-0.574E-02 dE for cont linesearch -0.514E-06
 trial: gam= 0.85226 g(F)=  0.358E-02 g(S)=  0.000E+00 ort = 0.939E-04 (trialstep = 0.427E+00)
 search vector abs. value=  0.237E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897551499E+04   -0.37618E-03   -0.33650E-01  1704   0.706E-01    0.161E-01
DAV:   2    -0.242897616675E+04   -0.65175E-03   -0.80591E-03  2013   0.996E-02    0.936E-02
DAV:   3    -0.242897615061E+04    0.16137E-04   -0.13251E-03  2373   0.290E-02    0.989E-02
DAV:   4    -0.242897604275E+04    0.10786E-03   -0.71904E-04  2364   0.204E-02    0.448E-02
DAV:   5    -0.242897603845E+04    0.42963E-05   -0.19015E-04  2022   0.181E-02    0.296E-02
DAV:   6    -0.242897602427E+04    0.14181E-04   -0.76569E-05  2013   0.110E-02    0.110E-02
DAV:   7    -0.242897602176E+04    0.25077E-05   -0.12690E-05  1248   0.561E-03 
 202 F= -.24289760E+04 E0= -.24290601E+04  d E =-.885523E-03
 trial-energy change:   -0.000886  1 .order   -0.000887   -0.001562   -0.000213
 step:   0.4948(harm=  0.4948)  dis= 0.00323  next Energy= -2428.976041 (dE=-0.904E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897601990E+04    0.43695E-05   -0.84676E-03  1716   0.112E-01    0.273E-02
DAV:   2    -0.242897603445E+04   -0.14550E-04   -0.22829E-04  2058   0.175E-02    0.177E-02
DAV:   3    -0.242897603196E+04    0.24910E-05   -0.54309E-05  1374   0.635E-03 
 203 F= -.24289760E+04 E0= -.24290600E+04  d E =-.895720E-03
 curvature:  -1.61 expect dE=-0.580E-02 dE for cont linesearch -0.320E-06
 trial: gam= 0.93658 g(F)=  0.361E-02 g(S)=  0.000E+00 ort = 0.688E-04 (trialstep = 0.426E+00)
 search vector abs. value=  0.246E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897633216E+04   -0.29771E-03   -0.34099E-01  1704   0.708E-01    0.154E-01
DAV:   2    -0.242897696736E+04   -0.63520E-03   -0.78515E-03  2013   0.981E-02    0.817E-02
DAV:   3    -0.242897691483E+04    0.52532E-04   -0.45054E-04  2202   0.227E-02    0.670E-02
DAV:   4    -0.242897689619E+04    0.18642E-04   -0.56201E-04  2310   0.187E-02    0.600E-02
DAV:   5    -0.242897685719E+04    0.39001E-04   -0.26336E-04  2085   0.170E-02    0.139E-02
DAV:   6    -0.242897685961E+04   -0.24245E-05   -0.54270E-05  1743   0.840E-03 
 204 F= -.24289769E+04 E0= -.24290607E+04  d E =-.827649E-03
 trial-energy change:   -0.000828  1 .order   -0.000840   -0.001566   -0.000115
 step:   0.4597(harm=  0.4597)  dis= 0.00298  next Energy= -2428.976877 (dE=-0.845E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897685868E+04   -0.14960E-05   -0.21591E-03  1752   0.564E-02    0.159E-02
DAV:   2    -0.242897686266E+04   -0.39732E-05   -0.60629E-05  1968   0.895E-03 
 205 F= -.24289769E+04 E0= -.24290607E+04  d E =-.830694E-03
 curvature:  -1.54 expect dE=-0.459E-02 dE for cont linesearch -0.710E-07
 trial: gam= 0.77708 g(F)=  0.299E-02 g(S)=  0.000E+00 ort = 0.337E-04 (trialstep = 0.433E+00)
 search vector abs. value=  0.179E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897720808E+04   -0.34940E-03   -0.25968E-01  1704   0.619E-01    0.146E-01
DAV:   2    -0.242897769982E+04   -0.49174E-03   -0.62477E-03  2031   0.880E-02    0.757E-02
DAV:   3    -0.242897766868E+04    0.31142E-04   -0.68284E-04  2256   0.232E-02    0.740E-02
DAV:   4    -0.242897762101E+04    0.47665E-04   -0.58986E-04  2247   0.171E-02    0.467E-02
DAV:   5    -0.242897759841E+04    0.22598E-04   -0.16107E-04  2022   0.166E-02    0.206E-02
DAV:   6    -0.242897759145E+04    0.69617E-05   -0.80403E-05  1968   0.101E-02 
 206 F= -.24289776E+04 E0= -.24290620E+04  d E =-.728797E-03
 trial-energy change:   -0.000729  1 .order   -0.000726   -0.001305   -0.000147
 step:   0.4876(harm=  0.4876)  dis= 0.00264  next Energy= -2428.977598 (dE=-0.735E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897758981E+04    0.86023E-05   -0.42033E-03  1752   0.790E-02    0.226E-02
DAV:   2    -0.242897759404E+04   -0.42304E-05   -0.12049E-04  2058   0.135E-02    0.129E-02
DAV:   3    -0.242897759100E+04    0.30413E-05   -0.30450E-05  1347   0.617E-03 
 207 F= -.24289776E+04 E0= -.24290622E+04  d E =-.728346E-03
 curvature:  -1.45 expect dE=-0.438E-02 dE for cont linesearch -0.977E-07
 trial: gam= 0.97284 g(F)=  0.303E-02 g(S)=  0.000E+00 ort = 0.348E-04 (trialstep = 0.396E+00)
 search vector abs. value=  0.200E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897793092E+04   -0.33688E-03   -0.24726E-01  1704   0.601E-01    0.129E-01
DAV:   2    -0.242897840455E+04   -0.47363E-03   -0.58775E-03  2004   0.839E-02    0.751E-02
DAV:   3    -0.242897838118E+04    0.23373E-04   -0.71285E-04  2310   0.225E-02    0.731E-02
DAV:   4    -0.242897833460E+04    0.46577E-04   -0.51749E-04  2283   0.161E-02    0.433E-02
DAV:   5    -0.242897832495E+04    0.96490E-05   -0.18739E-04  1995   0.151E-02    0.223E-02
DAV:   6    -0.242897831735E+04    0.75996E-05   -0.95556E-05  1698   0.921E-03 
 208 F= -.24289783E+04 E0= -.24290629E+04  d E =-.726353E-03
 trial-energy change:   -0.000726  1 .order   -0.000748   -0.001214   -0.000282
 step:   0.5163(harm=  0.5163)  dis= 0.00289  next Energy= -2428.978382 (dE=-0.791E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897831683E+04    0.81216E-05   -0.22725E-02  1716   0.182E-01    0.411E-02
DAV:   2    -0.242897836354E+04   -0.46707E-04   -0.57111E-04  2004   0.263E-02    0.237E-02
DAV:   3    -0.242897836253E+04    0.10048E-05   -0.85600E-05  1500   0.784E-03 
 209 F= -.24289784E+04 E0= -.24290630E+04  d E =-.771532E-03
 curvature:  -1.69 expect dE=-0.553E-02 dE for cont linesearch -0.112E-05
 trial: gam= 1.00775 g(F)=  0.328E-02 g(S)=  0.000E+00 ort = 0.115E-03 (trialstep = 0.353E+00)
 search vector abs. value=  0.238E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897881805E+04   -0.45452E-03   -0.22881E-01  1704   0.581E-01    0.132E-01
DAV:   2    -0.242897922928E+04   -0.41123E-03   -0.51605E-03  1995   0.802E-02    0.679E-02
DAV:   3    -0.242897918261E+04    0.46674E-04   -0.19030E-04  2094   0.186E-02    0.483E-02
DAV:   4    -0.242897916737E+04    0.15236E-04   -0.18208E-04  2103   0.151E-02    0.388E-02
DAV:   5    -0.242897914443E+04    0.22937E-04   -0.12910E-04  1968   0.145E-02    0.171E-02
DAV:   6    -0.242897914295E+04    0.14880E-05   -0.52239E-05  1689   0.777E-03 
 210 F= -.24289791E+04 E0= -.24290632E+04  d E =-.780412E-03
 trial-energy change:   -0.000780  1 .order   -0.000796   -0.001198   -0.000393
 step:   0.5254(harm=  0.5254)  dis= 0.00313  next Energy= -2428.979254 (dE=-0.892E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897915374E+04   -0.93106E-05   -0.54852E-02  1704   0.284E-01    0.666E-02
DAV:   2    -0.242897925274E+04   -0.98991E-04   -0.13041E-03  2022   0.406E-02    0.333E-02
DAV:   3    -0.242897924077E+04    0.11961E-04   -0.11901E-04  1833   0.120E-02    0.314E-02
DAV:   4    -0.242897922993E+04    0.10849E-04   -0.10453E-04  1500   0.852E-03    0.209E-02
DAV:   5    -0.242897921793E+04    0.11993E-04   -0.29711E-05  1491   0.105E-02    0.125E-02
DAV:   6    -0.242897921243E+04    0.55003E-05   -0.23034E-05  1617   0.733E-03 
 211 F= -.24289792E+04 E0= -.24290629E+04  d E =-.849898E-03
 curvature:  -1.85 expect dE=-0.714E-02 dE for cont linesearch -0.789E-07
 trial: gam= 1.14618 g(F)=  0.387E-02 g(S)=  0.000E+00 ort =-0.319E-04 (trialstep = 0.263E+00)
 search vector abs. value=  0.351E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897964213E+04   -0.42420E-03   -0.18426E-01  1704   0.519E-01    0.105E-01
DAV:   2    -0.242897999591E+04   -0.35378E-03   -0.42044E-03  1986   0.716E-02    0.578E-02
DAV:   3    -0.242897996914E+04    0.26775E-04   -0.14011E-04  2094   0.156E-02    0.421E-02
DAV:   4    -0.242897995580E+04    0.13339E-04   -0.92398E-05  1698   0.124E-02    0.314E-02
DAV:   5    -0.242897994924E+04    0.65589E-05   -0.11155E-04  1977   0.121E-02    0.223E-02
DAV:   6    -0.242897994406E+04    0.51835E-05   -0.55640E-05  1374   0.671E-03 
 212 F= -.24289799E+04 E0= -.24290637E+04  d E =-.731626E-03
 trial-energy change:   -0.000732  1 .order   -0.000736   -0.001008   -0.000464
 step:   0.4871(harm=  0.4871)  dis= 0.00350  next Energy= -2428.980145 (dE=-0.933E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242897991587E+04    0.33372E-04   -0.13377E-01  1704   0.443E-01    0.909E-02
DAV:   2    -0.242898017782E+04   -0.26195E-03   -0.30863E-03  1977   0.614E-02    0.496E-02
DAV:   3    -0.242898016054E+04    0.17280E-04   -0.11218E-04  2076   0.135E-02    0.364E-02
DAV:   4    -0.242898015070E+04    0.98413E-05   -0.72081E-05  1527   0.106E-02 
 213 F= -.24289802E+04 E0= -.24290642E+04  d E =-.938270E-03
 curvature:  -2.23 expect dE=-0.894E-02 dE for cont linesearch -0.503E-05
 trial: gam= 0.92235 g(F)=  0.401E-02 g(S)=  0.000E+00 ort = 0.281E-03 (trialstep = 0.308E+00)
 search vector abs. value=  0.344E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898064257E+04   -0.48203E-03   -0.25137E-01  1704   0.608E-01    0.134E-01
DAV:   2    -0.242898111129E+04   -0.46871E-03   -0.57820E-03  2013   0.846E-02    0.766E-02
DAV:   3    -0.242898108999E+04    0.21299E-04   -0.71964E-04  2310   0.244E-02    0.748E-02
DAV:   4    -0.242898103244E+04    0.57544E-04   -0.44757E-04  2283   0.165E-02    0.405E-02
DAV:   5    -0.242898102901E+04    0.34377E-05   -0.18541E-04  2040   0.158E-02    0.320E-02
DAV:   6    -0.242898101207E+04    0.16940E-04   -0.76397E-05  1869   0.109E-02    0.948E-03
DAV:   7    -0.242898101088E+04    0.11806E-05   -0.16485E-05  1275   0.551E-03 
 214 F= -.24289810E+04 E0= -.24290655E+04  d E =-.860183E-03
 trial-energy change:   -0.000860  1 .order   -0.000901   -0.001313   -0.000489
 step:   0.4908(harm=  0.4908)  dis= 0.00339  next Energy= -2428.981197 (dE=-0.105E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898102019E+04   -0.81206E-05   -0.89714E-02  1704   0.363E-01    0.797E-02
DAV:   2    -0.242898118694E+04   -0.16675E-03   -0.20730E-03  2040   0.514E-02    0.417E-02
DAV:   3    -0.242898117102E+04    0.15925E-04   -0.10498E-04  2049   0.143E-02    0.348E-02
DAV:   4    -0.242898115535E+04    0.15666E-04   -0.78325E-05  1509   0.107E-02    0.240E-02
DAV:   5    -0.242898114359E+04    0.11754E-04   -0.73414E-05  1689   0.119E-02    0.199E-02
DAV:   6    -0.242898113641E+04    0.71861E-05   -0.49802E-05  1671   0.792E-03 
 215 F= -.24289811E+04 E0= -.24290661E+04  d E =-.985707E-03
 curvature:  -1.98 expect dE=-0.841E-02 dE for cont linesearch -0.451E-10
 trial: gam= 1.03491 g(F)=  0.425E-02 g(S)=  0.000E+00 ort =-0.885E-06 (trialstep = 0.288E+00)
 search vector abs. value=  0.411E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898157315E+04   -0.42956E-03   -0.26243E-01  1704   0.619E-01    0.124E-01
DAV:   2    -0.242898208189E+04   -0.50874E-03   -0.59812E-03  1986   0.851E-02    0.684E-02
DAV:   3    -0.242898204731E+04    0.34586E-04   -0.25563E-04  2103   0.183E-02    0.521E-02
DAV:   4    -0.242898203156E+04    0.15750E-04   -0.24970E-04  2193   0.143E-02    0.423E-02
DAV:   5    -0.242898202432E+04    0.72416E-05   -0.24670E-04  2085   0.134E-02    0.296E-02
DAV:   6    -0.242898201461E+04    0.97085E-05   -0.76509E-05  1545   0.814E-03 
 216 F= -.24289820E+04 E0= -.24290667E+04  d E =-.878200E-03
 trial-energy change:   -0.000878  1 .order   -0.000871   -0.001225   -0.000517
 step:   0.4989(harm=  0.4989)  dis= 0.00370  next Energy= -2428.982196 (dE=-0.106E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898195833E+04    0.65988E-04   -0.13975E-01  1704   0.452E-01    0.923E-02
DAV:   2    -0.242898223325E+04   -0.27492E-03   -0.32314E-03  1986   0.626E-02    0.500E-02
DAV:   3    -0.242898221580E+04    0.17450E-04   -0.15268E-04  2094   0.137E-02    0.377E-02
DAV:   4    -0.242898220753E+04    0.82697E-05   -0.13719E-04  1599   0.108E-02    0.315E-02
DAV:   5    -0.242898220345E+04    0.40824E-05   -0.14011E-04  1806   0.102E-02    0.221E-02
DAV:   6    -0.242898219779E+04    0.56552E-05   -0.45517E-05  1275   0.635E-03 
 217 F= -.24289822E+04 E0= -.24290665E+04  d E =-.106138E-02
 curvature:  -2.41 expect dE=-0.112E-01 dE for cont linesearch -0.212E-06
 trial: gam= 1.05161 g(F)=  0.465E-02 g(S)=  0.000E+00 ort =-0.600E-04 (trialstep = 0.272E+00)
 search vector abs. value=  0.500E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898267304E+04   -0.46959E-03   -0.27915E-01  1704   0.641E-01    0.135E-01
DAV:   2    -0.242898319585E+04   -0.52281E-03   -0.62547E-03  1995   0.882E-02    0.729E-02
DAV:   3    -0.242898316190E+04    0.33952E-04   -0.33264E-04  2157   0.231E-02    0.619E-02
DAV:   4    -0.242898311881E+04    0.43092E-04   -0.24121E-04  2193   0.175E-02    0.415E-02
DAV:   5    -0.242898310828E+04    0.10524E-04   -0.27868E-04  2058   0.169E-02    0.376E-02
DAV:   6    -0.242898308865E+04    0.19632E-04   -0.12661E-04  1959   0.111E-02    0.107E-02
DAV:   7    -0.242898308674E+04    0.19103E-05   -0.15763E-05  1383   0.600E-03 
 218 F= -.24289831E+04 E0= -.24290667E+04  d E =-.888948E-03
 trial-energy change:   -0.000889  1 .order   -0.000910   -0.001247   -0.000574
 step:   0.5036(harm=  0.5036)  dis= 0.00411  next Energy= -2428.983353 (dE=-0.116E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898299560E+04    0.93054E-04   -0.20322E-01  1704   0.547E-01    0.116E-01
DAV:   2    -0.242898336952E+04   -0.37392E-03   -0.45511E-03  1995   0.757E-02    0.617E-02
DAV:   3    -0.242898333728E+04    0.32233E-04   -0.21318E-04  2139   0.200E-02    0.509E-02
DAV:   4    -0.242898330659E+04    0.30689E-04   -0.16828E-04  2076   0.154E-02    0.360E-02
DAV:   5    -0.242898328935E+04    0.17242E-04   -0.19006E-04  2022   0.161E-02    0.313E-02
DAV:   6    -0.242898327446E+04    0.14889E-04   -0.98173E-05  1959   0.104E-02    0.989E-03
DAV:   7    -0.242898327028E+04    0.41786E-05   -0.11073E-05  1383   0.658E-03 
 219 F= -.24289833E+04 E0= -.24290661E+04  d E =-.107249E-02
 curvature:  -2.74 expect dE=-0.147E-01 dE for cont linesearch -0.631E-06
 trial: gam= 1.08726 g(F)=  0.536E-02 g(S)=  0.000E+00 ort =-0.107E-03 (trialstep = 0.248E+00)
 search vector abs. value=  0.642E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898373351E+04   -0.45905E-03   -0.29806E-01  1704   0.661E-01    0.129E-01
DAV:   2    -0.242898430616E+04   -0.57265E-03   -0.66773E-03  1977   0.903E-02    0.753E-02
DAV:   3    -0.242898426599E+04    0.40163E-04   -0.26827E-04  2103   0.208E-02    0.571E-02
DAV:   4    -0.242898423272E+04    0.33270E-04   -0.13798E-04  2058   0.149E-02    0.361E-02
DAV:   5    -0.242898422375E+04    0.89753E-05   -0.12253E-04  1995   0.136E-02    0.193E-02
DAV:   6    -0.242898422150E+04    0.22465E-05   -0.56626E-05  1356   0.672E-03 
 220 F= -.24289842E+04 E0= -.24290674E+04  d E =-.951217E-03
 trial-energy change:   -0.000951  1 .order   -0.000949   -0.001298   -0.000601
 step:   0.4610(harm=  0.4610)  dis= 0.00423  next Energy= -2428.984478 (dE=-0.121E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898413499E+04    0.88753E-04   -0.22142E-01  1704   0.569E-01    0.114E-01
DAV:   2    -0.242898456438E+04   -0.42938E-03   -0.50153E-03  1977   0.784E-02    0.651E-02
DAV:   3    -0.242898453728E+04    0.27095E-04   -0.20637E-04  2103   0.185E-02    0.499E-02
DAV:   4    -0.242898451142E+04    0.25865E-04   -0.10423E-04  1878   0.134E-02    0.320E-02
DAV:   5    -0.242898450662E+04    0.47966E-05   -0.12730E-04  2013   0.133E-02    0.254E-02
DAV:   6    -0.242898450048E+04    0.61390E-05   -0.70911E-05  1437   0.699E-03 
 221 F= -.24289845E+04 E0= -.24290681E+04  d E =-.123020E-02
 curvature:  -2.82 expect dE=-0.151E-01 dE for cont linesearch -0.271E-06
 trial: gam= 0.89044 g(F)=  0.534E-02 g(S)=  0.000E+00 ort = 0.785E-04 (trialstep = 0.290E+00)
 search vector abs. value=  0.564E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898504200E+04   -0.53538E-03   -0.36004E-01  1704   0.727E-01    0.153E-01
DAV:   2    -0.242898570440E+04   -0.66240E-03   -0.81657E-03  2013   0.101E-01    0.794E-02
DAV:   3    -0.242898564261E+04    0.61783E-04   -0.37549E-04  2094   0.222E-02    0.574E-02
DAV:   4    -0.242898563692E+04    0.56966E-05   -0.53654E-04  2319   0.190E-02    0.618E-02
DAV:   5    -0.242898559189E+04    0.45024E-04   -0.30167E-04  2175   0.176E-02    0.217E-02
DAV:   6    -0.242898558716E+04    0.47319E-05   -0.73742E-05  1905   0.104E-02 
 222 F= -.24289856E+04 E0= -.24290700E+04  d E =-.108668E-02
 trial-energy change:   -0.001087  1 .order   -0.001098   -0.001569   -0.000626
 step:   0.4829(harm=  0.4829)  dis= 0.00405  next Energy= -2428.985806 (dE=-0.131E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898553811E+04    0.53785E-04   -0.15849E-01  1704   0.482E-01    0.104E-01
DAV:   2    -0.242898582525E+04   -0.28714E-03   -0.36307E-03  2022   0.677E-02    0.531E-02
DAV:   3    -0.242898579296E+04    0.32291E-04   -0.17996E-04  2094   0.165E-02    0.393E-02
DAV:   4    -0.242898578388E+04    0.90793E-05   -0.22192E-04  2004   0.141E-02    0.406E-02
DAV:   5    -0.242898575555E+04    0.28333E-04   -0.12639E-04  1869   0.143E-02    0.154E-02
DAV:   6    -0.242898574822E+04    0.73284E-05   -0.44268E-05  1878   0.945E-03 
 223 F= -.24289857E+04 E0= -.24290710E+04  d E =-.124774E-02
 curvature:  -2.52 expect dE=-0.122E-01 dE for cont linesearch -0.689E-06
 trial: gam= 0.95584 g(F)=  0.484E-02 g(S)=  0.000E+00 ort =-0.124E-03 (trialstep = 0.329E+00)
 search vector abs. value=  0.561E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898602270E+04   -0.26715E-03   -0.45936E-01  1704   0.820E-01    0.162E-01
DAV:   2    -0.242898688688E+04   -0.86418E-03   -0.10221E-02  1959   0.111E-01    0.875E-02
DAV:   3    -0.242898681571E+04    0.71165E-04   -0.33293E-04  2076   0.211E-02    0.591E-02
DAV:   4    -0.242898681658E+04   -0.86530E-06   -0.55406E-04  2301   0.195E-02    0.610E-02
DAV:   5    -0.242898678559E+04    0.30991E-04   -0.40247E-04  2265   0.166E-02    0.295E-02
DAV:   6    -0.242898677995E+04    0.56355E-05   -0.86570E-05  1626   0.893E-03 
 224 F= -.24289868E+04 E0= -.24290717E+04  d E =-.103174E-02
 trial-energy change:   -0.001032  1 .order   -0.001018   -0.001554   -0.000482
 step:   0.4766(harm=  0.4766)  dis= 0.00400  next Energy= -2428.986874 (dE=-0.113E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898673035E+04    0.55240E-04   -0.92820E-02  1704   0.369E-01    0.759E-02
DAV:   2    -0.242898690956E+04   -0.17921E-03   -0.21152E-03  1959   0.508E-02    0.397E-02
DAV:   3    -0.242898689610E+04    0.13451E-04   -0.83894E-05  1878   0.106E-02    0.278E-02
DAV:   4    -0.242898689455E+04    0.15549E-05   -0.11072E-04  1482   0.928E-03    0.272E-02
DAV:   5    -0.242898688795E+04    0.65968E-05   -0.79171E-05  1446   0.881E-03 
 225 F= -.24289869E+04 E0= -.24290716E+04  d E =-.113973E-02
 curvature:  -2.83 expect dE=-0.146E-01 dE for cont linesearch -0.294E-07
 trial: gam= 0.95478 g(F)=  0.515E-02 g(S)=  0.000E+00 ort = 0.241E-04 (trialstep = 0.357E+00)
 search vector abs. value=  0.563E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898719620E+04   -0.30165E-03   -0.53782E-01  1704   0.889E-01    0.187E-01
DAV:   2    -0.242898819326E+04   -0.99706E-03   -0.12164E-02  1995   0.122E-01    0.105E-01
DAV:   3    -0.242898813625E+04    0.57008E-04   -0.12303E-03  2283   0.314E-02    0.997E-02
DAV:   4    -0.242898804286E+04    0.93395E-04   -0.95437E-04  2337   0.224E-02    0.606E-02
DAV:   5    -0.242898802458E+04    0.18277E-04   -0.32898E-04  2112   0.232E-02    0.454E-02
DAV:   6    -0.242898799052E+04    0.34065E-04   -0.14412E-04  2076   0.156E-02    0.136E-02
DAV:   7    -0.242898798750E+04    0.30209E-05   -0.36030E-05  1842   0.783E-03 
 226 F= -.24289880E+04 E0= -.24290718E+04  d E =-.109954E-02
 trial-energy change:   -0.001100  1 .order   -0.001139   -0.001844   -0.000433
 step:   0.4664(harm=  0.4664)  dis= 0.00391  next Energy= -2428.988093 (dE=-0.121E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898796160E+04    0.28919E-04   -0.50767E-02  1704   0.273E-01    0.592E-02
DAV:   2    -0.242898805249E+04   -0.90896E-04   -0.11816E-03  2022   0.387E-02    0.326E-02
DAV:   3    -0.242898804250E+04    0.99977E-05   -0.11532E-04  1788   0.112E-02    0.305E-02
DAV:   4    -0.242898803105E+04    0.11449E-04   -0.89341E-05  1455   0.805E-03    0.189E-02
DAV:   5    -0.242898802204E+04    0.90083E-05   -0.29824E-05  1482   0.101E-02 
 227 F= -.24289880E+04 E0= -.24290715E+04  d E =-.113409E-02
 curvature:  -2.54 expect dE=-0.117E-01 dE for cont linesearch -0.766E-06
 trial: gam= 0.87076 g(F)=  0.462E-02 g(S)=  0.000E+00 ort = 0.130E-03 (trialstep = 0.379E+00)
 search vector abs. value=  0.476E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898820372E+04   -0.17267E-03   -0.51335E-01  1704   0.868E-01    0.175E-01
DAV:   2    -0.242898916796E+04   -0.96424E-03   -0.11494E-02  1986   0.118E-01    0.956E-02
DAV:   3    -0.242898911060E+04    0.57356E-04   -0.61851E-04  2202   0.251E-02    0.811E-02
DAV:   4    -0.242898907956E+04    0.31039E-04   -0.76516E-04  2319   0.209E-02    0.674E-02
DAV:   5    -0.242898903538E+04    0.44185E-04   -0.31423E-04  2076   0.187E-02    0.169E-02
DAV:   6    -0.242898903819E+04   -0.28098E-05   -0.72470E-05  1788   0.921E-03 
 228 F= -.24289890E+04 E0= -.24290729E+04  d E =-.101615E-02
 trial-energy change:   -0.001016  1 .order   -0.001029   -0.001794   -0.000265
 step:   0.4443(harm=  0.4443)  dis= 0.00333  next Energy= -2428.989074 (dE=-0.105E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898903381E+04    0.15614E-05   -0.15460E-02  1716   0.151E-01    0.342E-02
DAV:   2    -0.242898906463E+04   -0.30816E-04   -0.37811E-04  1995   0.216E-02    0.180E-02
DAV:   3    -0.242898906342E+04    0.12061E-05   -0.36983E-05  1275   0.569E-03 
 229 F= -.24289891E+04 E0= -.24290730E+04  d E =-.104138E-02
 curvature:  -2.23 expect dE=-0.941E-02 dE for cont linesearch -0.143E-05
 trial: gam= 0.82715 g(F)=  0.422E-02 g(S)=  0.000E+00 ort = 0.175E-03 (trialstep = 0.392E+00)
 search vector abs. value=  0.370E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242898938754E+04   -0.32291E-03   -0.43391E-01  1704   0.797E-01    0.175E-01
DAV:   2    -0.242899019377E+04   -0.80622E-03   -0.99675E-03  2022   0.112E-01    0.100E-01
DAV:   3    -0.242899012963E+04    0.64135E-04   -0.83260E-04  2193   0.304E-02    0.857E-02
DAV:   4    -0.242899004833E+04    0.81297E-04   -0.53811E-04  2184   0.211E-02    0.513E-02
DAV:   5    -0.242899004261E+04    0.57189E-05   -0.41080E-04  2085   0.214E-02    0.484E-02
DAV:   6    -0.242899001044E+04    0.32175E-04   -0.18075E-04  2121   0.138E-02    0.132E-02
DAV:   7    -0.242899000891E+04    0.15328E-05   -0.23248E-05  1500   0.698E-03 
 230 F= -.24289900E+04 E0= -.24290747E+04  d E =-.945482E-03
 trial-energy change:   -0.000945  1 .order   -0.000977   -0.001709   -0.000244
 step:   0.4571(harm=  0.4571)  dis= 0.00295  next Energy= -2428.990060 (dE=-0.997E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899000345E+04    0.69901E-05   -0.12113E-02  1716   0.133E-01    0.307E-02
DAV:   2    -0.242899002401E+04   -0.20562E-04   -0.29701E-04  2058   0.200E-02    0.167E-02
DAV:   3    -0.242899001929E+04    0.47256E-05   -0.18124E-05  1374   0.676E-03 
 231 F= -.24289900E+04 E0= -.24290750E+04  d E =-.955861E-03
 curvature:  -1.94 expect dE=-0.701E-02 dE for cont linesearch -0.750E-06
 trial: gam= 0.83139 g(F)=  0.361E-02 g(S)=  0.000E+00 ort = 0.120E-03 (trialstep = 0.405E+00)
 search vector abs. value=  0.294E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899027289E+04   -0.24888E-03   -0.37600E-01  1704   0.743E-01    0.160E-01
DAV:   2    -0.242899099430E+04   -0.72141E-03   -0.88041E-03  1995   0.103E-01    0.975E-02
DAV:   3    -0.242899097671E+04    0.17598E-04   -0.13290E-03  2364   0.285E-02    0.100E-01
DAV:   4    -0.242899086973E+04    0.10698E-03   -0.71493E-04  2364   0.205E-02    0.472E-02
DAV:   5    -0.242899086410E+04    0.56264E-05   -0.18988E-04  2022   0.174E-02    0.237E-02
DAV:   6    -0.242899085729E+04    0.68112E-05   -0.59413E-05  1734   0.951E-03 
 232 F= -.24289909E+04 E0= -.24290753E+04  d E =-.838005E-03
 trial-energy change:   -0.000838  1 .order   -0.000834   -0.001502   -0.000165
 step:   0.4550(harm=  0.4550)  dis= 0.00265  next Energy= -2428.990863 (dE=-0.844E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899085740E+04    0.67058E-05   -0.58327E-03  1716   0.928E-02    0.233E-02
DAV:   2    -0.242899086892E+04   -0.11520E-04   -0.15515E-04  2049   0.142E-02    0.130E-02
DAV:   3    -0.242899086820E+04    0.71229E-06   -0.24222E-05  1122   0.483E-03 
 233 F= -.24289909E+04 E0= -.24290752E+04  d E =-.848919E-03
 curvature:  -1.80 expect dE=-0.625E-02 dE for cont linesearch -0.110E-05
 trial: gam= 0.89608 g(F)=  0.347E-02 g(S)=  0.000E+00 ort = 0.134E-03 (trialstep = 0.415E+00)
 search vector abs. value=  0.273E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899113133E+04   -0.26242E-03   -0.36647E-01  1704   0.733E-01    0.162E-01
DAV:   2    -0.242899182052E+04   -0.68918E-03   -0.83393E-03  2004   0.103E-01    0.932E-02
DAV:   3    -0.242899177745E+04    0.43067E-04   -0.66389E-04  2184   0.310E-02    0.842E-02
DAV:   4    -0.242899168558E+04    0.91866E-04   -0.41794E-04  2184   0.220E-02    0.473E-02
DAV:   5    -0.242899168511E+04    0.47289E-06   -0.40056E-04  2094   0.194E-02    0.487E-02
DAV:   6    -0.242899165152E+04    0.33592E-04   -0.17624E-04  2049   0.133E-02    0.113E-02
DAV:   7    -0.242899165062E+04    0.89823E-06   -0.23912E-05  1563   0.717E-03 
 234 F= -.24289917E+04 E0= -.24290752E+04  d E =-.782416E-03
 trial-energy change:   -0.000782  1 .order   -0.000825   -0.001488   -0.000162
 step:   0.4803(harm=  0.4657)  dis= 0.00268  next Energy= -2428.991663 (dE=-0.795E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899163647E+04    0.15054E-04   -0.91205E-03  1734   0.116E-01    0.267E-02
DAV:   2    -0.242899165203E+04   -0.15564E-04   -0.22483E-04  2058   0.175E-02    0.157E-02
DAV:   3    -0.242899164923E+04    0.27962E-05   -0.22644E-05  1311   0.627E-03 
 235 F= -.24289916E+04 E0= -.24290749E+04  d E =-.781028E-03
 curvature:  -1.63 expect dE=-0.590E-02 dE for cont linesearch -0.186E-06
 trial: gam= 1.02363 g(F)=  0.362E-02 g(S)=  0.000E+00 ort =-0.559E-04 (trialstep = 0.364E+00)
 search vector abs. value=  0.321E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899193119E+04   -0.27916E-03   -0.33272E-01  1704   0.699E-01    0.146E-01
DAV:   2    -0.242899255731E+04   -0.62612E-03   -0.75609E-03  1986   0.963E-02    0.847E-02
DAV:   3    -0.242899251009E+04    0.47220E-04   -0.52642E-04  2193   0.239E-02    0.690E-02
DAV:   4    -0.242899246216E+04    0.47927E-04   -0.36496E-04  2211   0.168E-02    0.437E-02
DAV:   5    -0.242899246317E+04   -0.10097E-05   -0.26664E-04  2103   0.159E-02    0.387E-02
DAV:   6    -0.242899244470E+04    0.18473E-04   -0.11137E-04  1707   0.102E-02    0.100E-02
DAV:   7    -0.242899244568E+04   -0.98156E-06   -0.13046E-05  1140   0.436E-03 
 236 F= -.24289924E+04 E0= -.24290760E+04  d E =-.796445E-03
 trial-energy change:   -0.000796  1 .order   -0.000802   -0.001297   -0.000306
 step:   0.4762(harm=  0.4762)  dis= 0.00293  next Energy= -2428.992498 (dE=-0.849E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899243963E+04    0.50684E-05   -0.31801E-02  1704   0.216E-01    0.458E-02
DAV:   2    -0.242899250208E+04   -0.62448E-04   -0.74303E-04  1995   0.303E-02    0.254E-02
DAV:   3    -0.242899249687E+04    0.52022E-05   -0.35174E-05  1437   0.769E-03 
 237 F= -.24289925E+04 E0= -.24290761E+04  d E =-.847640E-03
 curvature:  -2.15 expect dE=-0.889E-02 dE for cont linesearch -0.249E-05
 trial: gam= 0.95652 g(F)=  0.414E-02 g(S)=  0.000E+00 ort = 0.193E-03 (trialstep = 0.366E+00)
 search vector abs. value=  0.339E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899287855E+04   -0.37648E-03   -0.37109E-01  1704   0.736E-01    0.161E-01
DAV:   2    -0.242899354453E+04   -0.66597E-03   -0.83931E-03  2013   0.102E-01    0.880E-02
DAV:   3    -0.242899349563E+04    0.48897E-04   -0.68153E-04  2229   0.264E-02    0.795E-02
DAV:   4    -0.242899344618E+04    0.49456E-04   -0.65697E-04  2283   0.206E-02    0.564E-02
DAV:   5    -0.242899341591E+04    0.30268E-04   -0.24950E-04  2049   0.185E-02    0.238E-02
DAV:   6    -0.242899340941E+04    0.64948E-05   -0.95697E-05  1977   0.113E-02 
 238 F= -.24289934E+04 E0= -.24290777E+04  d E =-.912540E-03
 trial-energy change:   -0.000913  1 .order   -0.000940   -0.001584   -0.000296
 step:   0.4501(harm=  0.4501)  dis= 0.00287  next Energy= -2428.993471 (dE=-0.974E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899340887E+04    0.70355E-05   -0.19660E-02  1716   0.170E-01    0.402E-02
DAV:   2    -0.242899344465E+04   -0.35779E-04   -0.48869E-04  2031   0.249E-02    0.214E-02
DAV:   3    -0.242899344091E+04    0.37445E-05   -0.65374E-05  1500   0.791E-03 
 239 F= -.24289934E+04 E0= -.24290779E+04  d E =-.944033E-03
 curvature:  -1.76 expect dE=-0.592E-02 dE for cont linesearch -0.171E-05
 trial: gam= 0.79473 g(F)=  0.336E-02 g(S)=  0.000E+00 ort = 0.181E-03 (trialstep = 0.383E+00)
 search vector abs. value=  0.251E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899376741E+04   -0.32276E-03   -0.29724E-01  1704   0.661E-01    0.144E-01
DAV:   2    -0.242899432449E+04   -0.55708E-03   -0.68210E-03  2013   0.912E-02    0.750E-02
DAV:   3    -0.242899426593E+04    0.58554E-04   -0.25833E-04  2094   0.190E-02    0.517E-02
DAV:   4    -0.242899426902E+04   -0.30874E-05   -0.45623E-04  2265   0.169E-02    0.564E-02
DAV:   5    -0.242899423824E+04    0.30775E-04   -0.29322E-04  2220   0.146E-02    0.227E-02
DAV:   6    -0.242899423617E+04    0.20696E-05   -0.57428E-05  1608   0.791E-03 
 240 F= -.24289942E+04 E0= -.24290784E+04  d E =-.795268E-03
 trial-energy change:   -0.000795  1 .order   -0.000799   -0.001341   -0.000256
 step:   0.4734(harm=  0.4734)  dis= 0.00266  next Energy= -2428.994270 (dE=-0.829E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899423790E+04    0.34709E-06   -0.16668E-02  1716   0.157E-01    0.369E-02
DAV:   2    -0.242899427189E+04   -0.33991E-04   -0.41723E-04  2022   0.226E-02    0.188E-02
DAV:   3    -0.242899427011E+04    0.17823E-05   -0.45306E-05  1302   0.657E-03 
 241 F= -.24289943E+04 E0= -.24290785E+04  d E =-.829199E-03
 curvature:  -1.69 expect dE=-0.543E-02 dE for cont linesearch -0.175E-05
 trial: gam= 0.89973 g(F)=  0.321E-02 g(S)=  0.000E+00 ort = 0.161E-03 (trialstep = 0.401E+00)
 search vector abs. value=  0.238E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899456452E+04   -0.29263E-03   -0.30136E-01  1704   0.665E-01    0.144E-01
DAV:   2    -0.242899513069E+04   -0.56617E-03   -0.69013E-03  2013   0.924E-02    0.788E-02
DAV:   3    -0.242899508184E+04    0.48853E-04   -0.27826E-04  2103   0.224E-02    0.599E-02
DAV:   4    -0.242899504408E+04    0.37758E-04   -0.16639E-04  2103   0.174E-02    0.392E-02
DAV:   5    -0.242899502657E+04    0.17513E-04   -0.14540E-04  2013   0.159E-02    0.218E-02
DAV:   6    -0.242899502391E+04    0.26525E-05   -0.84606E-05  1689   0.844E-03 
 242 F= -.24289950E+04 E0= -.24290788E+04  d E =-.753809E-03
 trial-energy change:   -0.000754  1 .order   -0.000768   -0.001344   -0.000192
 step:   0.4679(harm=  0.4679)  dis= 0.00270  next Energy= -2428.995054 (dE=-0.784E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899502395E+04    0.26203E-05   -0.84495E-03  1716   0.111E-01    0.271E-02
DAV:   2    -0.242899504017E+04   -0.16222E-04   -0.21419E-04  2022   0.165E-02    0.139E-02
DAV:   3    -0.242899503840E+04    0.17692E-05   -0.17737E-05  1212   0.502E-03 
 243 F= -.24289950E+04 E0= -.24290787E+04  d E =-.768293E-03
 curvature:  -1.66 expect dE=-0.501E-02 dE for cont linesearch -0.852E-06
 trial: gam= 0.89638 g(F)=  0.302E-02 g(S)=  0.000E+00 ort = 0.110E-03 (trialstep = 0.414E+00)
 search vector abs. value=  0.223E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899528583E+04   -0.24566E-03   -0.31198E-01  1704   0.677E-01    0.144E-01
DAV:   2    -0.242899587978E+04   -0.59395E-03   -0.71726E-03  1995   0.937E-02    0.755E-02
DAV:   3    -0.242899582985E+04    0.49923E-04   -0.30134E-04  2139   0.209E-02    0.598E-02
DAV:   4    -0.242899581710E+04    0.12758E-04   -0.40980E-04  2247   0.177E-02    0.555E-02
DAV:   5    -0.242899578423E+04    0.32865E-04   -0.25944E-04  2103   0.163E-02    0.189E-02
DAV:   6    -0.242899578404E+04    0.19313E-06   -0.61018E-05  1680   0.814E-03 
 244 F= -.24289958E+04 E0= -.24290797E+04  d E =-.745640E-03
 trial-energy change:   -0.000746  1 .order   -0.000744   -0.001291   -0.000197
 step:   0.4889(harm=  0.4889)  dis= 0.00274  next Energy= -2428.995800 (dE=-0.761E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899578319E+04    0.10394E-05   -0.10154E-02  1716   0.122E-01    0.294E-02
DAV:   2    -0.242899580316E+04   -0.19963E-04   -0.25657E-04  2049   0.181E-02    0.139E-02
DAV:   3    -0.242899580040E+04    0.27561E-05   -0.10367E-05  1221   0.478E-03 
 245 F= -.24289958E+04 E0= -.24290799E+04  d E =-.762000E-03
 curvature:  -1.75 expect dE=-0.591E-02 dE for cont linesearch -0.832E-06
 trial: gam= 1.05400 g(F)=  0.337E-02 g(S)=  0.000E+00 ort = 0.103E-03 (trialstep = 0.338E+00)
 search vector abs. value=  0.284E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899614158E+04   -0.33843E-03   -0.27218E-01  1704   0.630E-01    0.130E-01
DAV:   2    -0.242899665530E+04   -0.51371E-03   -0.61440E-03  2013   0.869E-02    0.725E-02
DAV:   3    -0.242899661472E+04    0.40573E-04   -0.30539E-04  2112   0.203E-02    0.569E-02
DAV:   4    -0.242899658228E+04    0.32441E-04   -0.21240E-04  2094   0.149E-02    0.373E-02
DAV:   5    -0.242899657190E+04    0.10386E-04   -0.17765E-04  2022   0.146E-02    0.261E-02
DAV:   6    -0.242899656527E+04    0.66234E-05   -0.71638E-05  1554   0.811E-03 
 246 F= -.24289966E+04 E0= -.24290810E+04  d E =-.764875E-03
 trial-energy change:   -0.000765  1 .order   -0.000771   -0.001174   -0.000367
 step:   0.4910(harm=  0.4910)  dis= 0.00308  next Energy= -2428.996654 (dE=-0.854E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899655983E+04    0.12067E-04   -0.56381E-02  1704   0.287E-01    0.607E-02
DAV:   2    -0.242899667167E+04   -0.11184E-03   -0.13329E-03  2013   0.404E-02    0.334E-02
DAV:   3    -0.242899666576E+04    0.59087E-05   -0.11359E-04  1761   0.105E-02    0.305E-02
DAV:   4    -0.242899665652E+04    0.92416E-05   -0.79321E-05  1320   0.739E-03 
 247 F= -.24289967E+04 E0= -.24290812E+04  d E =-.856123E-03
 curvature:  -2.00 expect dE=-0.706E-02 dE for cont linesearch -0.438E-05
 trial: gam= 0.96651 g(F)=  0.352E-02 g(S)=  0.000E+00 ort = 0.249E-03 (trialstep = 0.343E+00)
 search vector abs. value=  0.305E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899701925E+04   -0.35348E-03   -0.29701E-01  1704   0.660E-01    0.138E-01
DAV:   2    -0.242899757776E+04   -0.55851E-03   -0.67278E-03  2004   0.906E-02    0.731E-02
DAV:   3    -0.242899753454E+04    0.43219E-04   -0.34817E-04  2202   0.201E-02    0.586E-02
DAV:   4    -0.242899751724E+04    0.17303E-04   -0.35379E-04  2202   0.168E-02    0.504E-02
DAV:   5    -0.242899749753E+04    0.19713E-04   -0.25783E-04  2085   0.153E-02    0.244E-02
DAV:   6    -0.242899749155E+04    0.59806E-05   -0.74093E-05  1644   0.875E-03 
 248 F= -.24289975E+04 E0= -.24290818E+04  d E =-.835025E-03
 trial-energy change:   -0.000835  1 .order   -0.000846   -0.001289   -0.000404
 step:   0.4989(harm=  0.4989)  dis= 0.00325  next Energy= -2428.997595 (dE=-0.938E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899748302E+04    0.14512E-04   -0.62283E-02  1704   0.303E-01    0.653E-02
DAV:   2    -0.242899760537E+04   -0.12235E-03   -0.14699E-03  2004   0.425E-02    0.326E-02
DAV:   3    -0.242899759390E+04    0.11470E-04   -0.58275E-05  1725   0.940E-03    0.226E-02
DAV:   4    -0.242899758938E+04    0.45126E-05   -0.43268E-05  1356   0.785E-03 
 249 F= -.24289976E+04 E0= -.24290817E+04  d E =-.932860E-03
 curvature:  -2.02 expect dE=-0.750E-02 dE for cont linesearch -0.305E-05
 trial: gam= 1.03073 g(F)=  0.371E-02 g(S)=  0.000E+00 ort = 0.215E-03 (trialstep = 0.312E+00)
 search vector abs. value=  0.366E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899794454E+04   -0.35065E-03   -0.28599E-01  1704   0.647E-01    0.131E-01
DAV:   2    -0.242899848258E+04   -0.53804E-03   -0.63528E-03  1986   0.879E-02    0.711E-02
DAV:   3    -0.242899844582E+04    0.36760E-04   -0.27618E-04  2121   0.194E-02    0.548E-02
DAV:   4    -0.242899841975E+04    0.26067E-04   -0.21559E-04  2094   0.144E-02    0.387E-02
DAV:   5    -0.242899840919E+04    0.10564E-04   -0.17768E-04  2022   0.143E-02    0.262E-02
DAV:   6    -0.242899840276E+04    0.64292E-05   -0.68170E-05  1527   0.791E-03 
 250 F= -.24289984E+04 E0= -.24290823E+04  d E =-.813378E-03
 trial-energy change:   -0.000813  1 .order   -0.000838   -0.001225   -0.000451
 step:   0.4936(harm=  0.4936)  dis= 0.00349  next Energy= -2428.998559 (dE=-0.969E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899837610E+04    0.33094E-04   -0.97599E-02  1704   0.378E-01    0.783E-02
DAV:   2    -0.242899856845E+04   -0.19236E-03   -0.22499E-03  1986   0.526E-02    0.424E-02
DAV:   3    -0.242899855652E+04    0.11938E-04   -0.91418E-05  1995   0.126E-02    0.328E-02
DAV:   4    -0.242899854487E+04    0.11647E-04   -0.47827E-05  1428   0.933E-03    0.217E-02
DAV:   5    -0.242899854285E+04    0.20190E-05   -0.69264E-05  1707   0.942E-03 
 251 F= -.24289985E+04 E0= -.24290823E+04  d E =-.953467E-03
 curvature:  -2.30 expect dE=-0.998E-02 dE for cont linesearch -0.462E-06
 trial: gam= 1.11837 g(F)=  0.434E-02 g(S)=  0.000E+00 ort = 0.858E-04 (trialstep = 0.253E+00)
 search vector abs. value=  0.503E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899894691E+04   -0.40204E-03   -0.26326E-01  1704   0.621E-01    0.123E-01
DAV:   2    -0.242899945671E+04   -0.50980E-03   -0.59496E-03  1968   0.849E-02    0.692E-02
DAV:   3    -0.242899943960E+04    0.17110E-04   -0.45159E-04  2292   0.209E-02    0.659E-02
DAV:   4    -0.242899940113E+04    0.38473E-04   -0.36364E-04  2211   0.151E-02    0.409E-02
DAV:   5    -0.242899938941E+04    0.11717E-04   -0.14591E-04  1995   0.142E-02    0.142E-02
DAV:   6    -0.242899938870E+04    0.71331E-06   -0.45562E-05  1473   0.708E-03 
 252 F= -.24289994E+04 E0= -.24290833E+04  d E =-.845850E-03
 trial-energy change:   -0.000846  1 .order   -0.000838   -0.001124   -0.000553
 step:   0.4985(harm=  0.4985)  dis= 0.00403  next Energy= -2428.999648 (dE=-0.111E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242899926782E+04    0.12159E-03   -0.24706E-01  1704   0.602E-01    0.121E-01
DAV:   2    -0.242899975278E+04   -0.48496E-03   -0.56663E-03  1977   0.828E-02    0.687E-02
DAV:   3    -0.242899973986E+04    0.12919E-04   -0.53797E-04  2364   0.215E-02    0.692E-02
DAV:   4    -0.242899969278E+04    0.47084E-04   -0.37164E-04  2238   0.152E-02    0.378E-02
DAV:   5    -0.242899967909E+04    0.13686E-04   -0.11390E-04  1986   0.150E-02    0.116E-02
DAV:   6    -0.242899967852E+04    0.56945E-06   -0.43726E-05  1662   0.760E-03 
 253 F= -.24289997E+04 E0= -.24290839E+04  d E =-.113567E-02
 curvature:  -2.83 expect dE=-0.145E-01 dE for cont linesearch -0.766E-06
 trial: gam= 1.08917 g(F)=  0.512E-02 g(S)=  0.000E+00 ort = 0.117E-03 (trialstep = 0.234E+00)
 search vector abs. value=  0.650E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242900012301E+04   -0.44392E-03   -0.30311E-01  1704   0.665E-01    0.130E-01
DAV:   2    -0.242900070242E+04   -0.57941E-03   -0.67834E-03  1977   0.907E-02    0.696E-02
DAV:   3    -0.242900066083E+04    0.41598E-04   -0.25379E-04  2103   0.189E-02    0.504E-02
DAV:   4    -0.242900064661E+04    0.14216E-04   -0.23529E-04  2121   0.148E-02    0.418E-02
DAV:   5    -0.242900063600E+04    0.10610E-04   -0.23616E-04  2085   0.142E-02    0.286E-02
DAV:   6    -0.242900062783E+04    0.81729E-05   -0.81969E-05  1545   0.820E-03 
 254 F= -.24290006E+04 E0= -.24290850E+04  d E =-.949303E-03
 trial-energy change:   -0.000949  1 .order   -0.000943   -0.001227   -0.000658
 step:   0.5046(harm=  0.5046)  dis= 0.00457  next Energy= -2429.001002 (dE=-0.132E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242900033807E+04    0.29793E-03   -0.40620E-01  1704   0.770E-01    0.151E-01
DAV:   2    -0.242900111560E+04   -0.77753E-03   -0.91165E-03  1977   0.105E-01    0.803E-02
DAV:   3    -0.242900106039E+04    0.55205E-04   -0.36430E-04  2103   0.219E-02    0.575E-02
DAV:   4    -0.242900104320E+04    0.17190E-04   -0.33993E-04  2202   0.173E-02    0.492E-02
DAV:   5    -0.242900103048E+04    0.12725E-04   -0.34215E-04  2157   0.163E-02    0.352E-02
DAV:   6    -0.242900101769E+04    0.12793E-04   -0.11822E-04  1662   0.959E-03    0.109E-02
DAV:   7    -0.242900101803E+04   -0.34206E-06   -0.12835E-05  1140   0.447E-03 
 255 F= -.24290010E+04 E0= -.24290855E+04  d E =-.133951E-02
 curvature:  -3.13 expect dE=-0.173E-01 dE for cont linesearch -0.489E-08
 trial: gam= 1.10478 g(F)=  0.553E-02 g(S)=  0.000E+00 ort =-0.101E-04 (trialstep = 0.221E+00)
 search vector abs. value=  0.849E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242900142693E+04   -0.40924E-03   -0.34293E-01  1704   0.707E-01    0.135E-01
DAV:   2    -0.242900208050E+04   -0.65357E-03   -0.76347E-03  1959   0.956E-02    0.787E-02
DAV:   3    -0.242900205333E+04    0.27171E-04   -0.66855E-04  2310   0.222E-02    0.750E-02
DAV:   4    -0.242900200849E+04    0.44836E-04   -0.53611E-04  2292   0.161E-02    0.467E-02
DAV:   5    -0.242900199590E+04    0.12586E-04   -0.15830E-04  2022   0.156E-02    0.232E-02
DAV:   6    -0.242900198936E+04    0.65441E-05   -0.61861E-05  1680   0.899E-03 
 256 F= -.24290020E+04 E0= -.24290863E+04  d E =-.971331E-03
 trial-energy change:   -0.000971  1 .order   -0.000969   -0.001217   -0.000722
 step:   0.5421(harm=  0.5421)  dis= 0.00577  next Energy= -2429.002513 (dE=-0.150E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242900132544E+04    0.67047E-03   -0.72774E-01  1704   0.103E+00    0.198E-01
DAV:   2    -0.242900270709E+04   -0.13816E-02   -0.16235E-02  1968   0.139E-01    0.114E-01
DAV:   3    -0.242900264263E+04    0.64457E-04   -0.14055E-03  2292   0.328E-02    0.107E-01
DAV:   4    -0.242900255321E+04    0.89419E-04   -0.11640E-03  2328   0.235E-02    0.691E-02
DAV:   5    -0.242900252329E+04    0.29924E-04   -0.37723E-04  2103   0.237E-02    0.371E-02
DAV:   6    -0.242900250368E+04    0.19610E-04   -0.16124E-04  2076   0.145E-02    0.146E-02
DAV:   7    -0.242900250113E+04    0.25452E-05   -0.25144E-05  1437   0.691E-03 
 257 F= -.24290025E+04 E0= -.24290864E+04  d E =-.148310E-02
 curvature:  -4.17 expect dE=-0.292E-01 dE for cont linesearch -0.214E-06
 trial: gam= 1.22933 g(F)=  0.700E-02 g(S)=  0.000E+00 ort =-0.660E-04 (trialstep = 0.179E+00)
 search vector abs. value=  0.135E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242900294890E+04   -0.44522E-03   -0.34744E-01  1704   0.712E-01    0.131E-01
DAV:   2    -0.242900362076E+04   -0.67186E-03   -0.77001E-03  1959   0.961E-02    0.816E-02
DAV:   3    -0.242900358907E+04    0.31692E-04   -0.61008E-04  2247   0.218E-02    0.710E-02
DAV:   4    -0.242900354482E+04    0.44246E-04   -0.43347E-04  2202   0.155E-02    0.450E-02
DAV:   5    -0.242900354895E+04   -0.41305E-05   -0.22928E-04  2058   0.159E-02    0.393E-02
DAV:   6    -0.242900352754E+04    0.21413E-04   -0.87550E-05  1707   0.107E-02    0.863E-03
DAV:   7    -0.242900352852E+04   -0.98147E-06   -0.14906E-05  1140   0.449E-03 
 258 F= -.24290035E+04 E0= -.24290872E+04  d E =-.102739E-02
 trial-energy change:   -0.001027  1 .order   -0.001029   -0.001238   -0.000821
 step:   0.5310(harm=  0.5310)  dis= 0.00743  next Energy= -2429.004338 (dE=-0.184E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242900208179E+04    0.14458E-02   -0.13426E+00  1704   0.140E+00    0.255E-01
DAV:   2    -0.242900465029E+04   -0.25685E-02   -0.29530E-02  1959   0.188E-01    0.159E-01
DAV:   3    -0.242900452820E+04    0.12209E-03   -0.23398E-03  2256   0.419E-02    0.139E-01
DAV:   4    -0.242900436433E+04    0.16386E-03   -0.17712E-03  2283   0.302E-02    0.896E-02
DAV:   5    -0.242900437593E+04   -0.11596E-04   -0.84684E-04  2166   0.309E-02    0.754E-02
DAV:   6    -0.242900429744E+04    0.78488E-04   -0.32662E-04  2076   0.205E-02    0.168E-02
DAV:   7    -0.242900430132E+04   -0.38747E-05   -0.52430E-05  1869   0.808E-03 
 259 F= -.24290043E+04 E0= -.24290879E+04  d E =-.180018E-02
 curvature:  -5.19 expect dE=-0.452E-01 dE for cont linesearch -0.195E-05
 trial: gam= 1.25486 g(F)=  0.872E-02 g(S)=  0.000E+00 ort =-0.226E-03 (trialstep = 0.153E+00)
 search vector abs. value=  0.221E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242900470003E+04   -0.40259E-03   -0.41426E-01  1704   0.777E-01    0.141E-01
DAV:   2    -0.242900549035E+04   -0.79032E-03   -0.89814E-03  1941   0.104E-01    0.782E-02
DAV:   3    -0.242900543819E+04    0.52158E-04   -0.16715E-04  2076   0.182E-02    0.528E-02
DAV:   4    -0.242900544694E+04   -0.87466E-05   -0.25574E-04  2256   0.186E-02    0.570E-02
DAV:   5    -0.242900541085E+04    0.36093E-04   -0.29304E-04  2220   0.167E-02    0.248E-02
DAV:   6    -0.242900540848E+04    0.23638E-05   -0.71581E-05  1608   0.772E-03 
 260 F= -.24290054E+04 E0= -.24290892E+04  d E =-.110717E-02
 trial-energy change:   -0.001107  1 .order   -0.001106   -0.001286   -0.000925
 step:   0.5434(harm=  0.5434)  dis= 0.00996  next Energy= -2429.006592 (dE=-0.229E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242900208939E+04    0.33215E-02   -0.27165E+00  1704   0.199E+00    0.359E-01
DAV:   2    -0.242900719574E+04   -0.51063E-02   -0.58418E-02  1932   0.264E-01    0.200E-01
DAV:   3    -0.242900684046E+04    0.35528E-03   -0.11125E-03  2076   0.466E-02    0.134E-01
DAV:   4    -0.242900688175E+04   -0.41290E-04   -0.15286E-03  2364   0.474E-02    0.143E-01
DAV:   5    -0.242900665259E+04    0.22916E-03   -0.18798E-03  2265   0.429E-02    0.651E-02
DAV:   6    -0.242900663336E+04    0.19231E-04   -0.48370E-04  2067   0.202E-02    0.306E-02
DAV:   7    -0.242900662489E+04    0.84635E-05   -0.57382E-05  1806   0.958E-03 
 261 F= -.24290066E+04 E0= -.24290912E+04  d E =-.232358E-02
 curvature:  -7.12 expect dE=-0.796E-01 dE for cont linesearch -0.338E-06
 trial: gam= 1.18224 g(F)=  0.112E-01 g(S)=  0.000E+00 ort = 0.102E-03 (trialstep = 0.159E+00)
 search vector abs. value=  0.320E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242900697634E+04   -0.34299E-03   -0.67147E-01  1704   0.989E-01    0.179E-01
DAV:   2    -0.242900827202E+04   -0.12957E-02   -0.14657E-02  1905   0.132E-01    0.997E-02
DAV:   3    -0.242900819835E+04    0.73668E-04   -0.43496E-04  2148   0.237E-02    0.743E-02
DAV:   4    -0.242900820496E+04   -0.66067E-05   -0.76523E-04  2391   0.223E-02    0.822E-02
DAV:   5    -0.242900813880E+04    0.66160E-04   -0.51750E-04  2220   0.210E-02    0.195E-02
DAV:   6    -0.242900814374E+04   -0.49403E-05   -0.80799E-05  1896   0.954E-03 
 262 F= -.24290081E+04 E0= -.24290930E+04  d E =-.151885E-02
 trial-energy change:   -0.001519  1 .order   -0.001514   -0.001799   -0.001229
 step:   0.5021(harm=  0.5021)  dis= 0.01114  next Energy= -2429.009462 (dE=-0.284E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242900420839E+04    0.39304E-02   -0.31128E+00  1704   0.213E+00    0.384E-01
DAV:   2    -0.242901011736E+04   -0.59090E-02   -0.67314E-02  1914   0.284E-01    0.218E-01
DAV:   3    -0.242900980396E+04    0.31340E-03   -0.27213E-03  2211   0.540E-02    0.173E-01
DAV:   4    -0.242900970415E+04    0.99808E-04   -0.33309E-03  2454   0.464E-02    0.162E-01
DAV:   5    -0.242900947184E+04    0.23232E-03   -0.21108E-03  2148   0.445E-02    0.432E-02
DAV:   6    -0.242900948433E+04   -0.12497E-04   -0.35838E-04  2013   0.208E-02    0.279E-02
DAV:   7    -0.242900947701E+04    0.73207E-05   -0.46094E-05  1725   0.907E-03 
 263 F= -.24290095E+04 E0= -.24290944E+04  d E =-.285212E-02
 curvature:  -7.11 expect dE=-0.810E-01 dE for cont linesearch -0.686E-06
 trial: gam= 1.07462 g(F)=  0.114E-01 g(S)=  0.000E+00 ort =-0.176E-03 (trialstep = 0.192E+00)
 search vector abs. value=  0.381E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242900928532E+04    0.19901E-03   -0.11413E+00  1704   0.129E+00    0.233E-01
DAV:   2    -0.242901145740E+04   -0.21721E-02   -0.24576E-02  1923   0.171E-01    0.127E-01
DAV:   3    -0.242901130401E+04    0.15339E-03   -0.37844E-04  2076   0.271E-02    0.807E-02
DAV:   4    -0.242901129695E+04    0.70601E-05   -0.44850E-04  2130   0.309E-02    0.635E-02
DAV:   5    -0.242901123751E+04    0.59438E-04   -0.26750E-04  2094   0.205E-02    0.207E-02
DAV:   6    -0.242901123601E+04    0.14996E-05   -0.49884E-05  1869   0.855E-03 
 264 F= -.24290112E+04 E0= -.24290959E+04  d E =-.175900E-02
 trial-energy change:   -0.001759  1 .order   -0.001754   -0.002146   -0.001362
 step:   0.5246(harm=  0.5246)  dis= 0.01277  next Energy= -2429.012416 (dE=-0.294E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242900662067E+04    0.46168E-02   -0.34495E+00  1704   0.224E+00    0.403E-01
DAV:   2    -0.242901312971E+04   -0.65090E-02   -0.73889E-02  1923   0.297E-01    0.223E-01
DAV:   3    -0.242901268884E+04    0.44086E-03   -0.13715E-03  2085   0.509E-02    0.151E-01
DAV:   4    -0.242901274116E+04   -0.52315E-04   -0.18727E-03  2346   0.534E-02    0.159E-01
DAV:   5    -0.242901245782E+04    0.28334E-03   -0.22920E-03  2229   0.470E-02    0.723E-02
DAV:   6    -0.242901243279E+04    0.25024E-04   -0.57512E-04  2076   0.221E-02    0.326E-02
DAV:   7    -0.242901242402E+04    0.87742E-05   -0.64573E-05  1968   0.107E-02 
 265 F= -.24290124E+04 E0= -.24290965E+04  d E =-.294701E-02
 curvature:  -8.91 expect dE=-0.121E+00 dE for cont linesearch -0.805E-06
 trial: gam= 1.11794 g(F)=  0.136E-01 g(S)=  0.000E+00 ort = 0.185E-03 (trialstep = 0.201E+00)
 search vector abs. value=  0.490E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242901181833E+04    0.61446E-03   -0.15960E+00  1704   0.153E+00    0.271E-01
DAV:   2    -0.242901487182E+04   -0.30535E-02   -0.34461E-02  1905   0.203E-01    0.153E-01
DAV:   3    -0.242901469587E+04    0.17595E-03   -0.93667E-04  2130   0.345E-02    0.109E-01
DAV:   4    -0.242901470038E+04   -0.45073E-05   -0.15478E-03  2409   0.323E-02    0.113E-01
DAV:   5    -0.242901458602E+04    0.11436E-03   -0.10560E-03  2274   0.302E-02    0.448E-02
DAV:   6    -0.242901457715E+04    0.88666E-05   -0.19472E-04  2022   0.152E-02    0.199E-02
DAV:   7    -0.242901457436E+04    0.27910E-05   -0.31044E-05  1437   0.703E-03 
 266 F= -.24290146E+04 E0= -.24290984E+04  d E =-.215034E-02
 trial-energy change:   -0.002150  1 .order   -0.002155   -0.002769   -0.001542
 step:   0.4527(harm=  0.4527)  dis= 0.01253  next Energy= -2429.015548 (dE=-0.312E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242901132109E+04    0.32561E-02   -0.25193E+00  1704   0.192E+00    0.339E-01
DAV:   2    -0.242901609442E+04   -0.47733E-02   -0.54025E-02  1914   0.254E-01    0.192E-01
DAV:   3    -0.242901579277E+04    0.30165E-03   -0.12300E-03  2085   0.424E-02    0.131E-01
DAV:   4    -0.242901581004E+04   -0.17273E-04   -0.20161E-03  2391   0.410E-02    0.137E-01
DAV:   5    -0.242901561480E+04    0.19524E-03   -0.15251E-03  2247   0.367E-02    0.497E-02
DAV:   6    -0.242901561204E+04    0.27644E-05   -0.27983E-04  2022   0.177E-02    0.266E-02
DAV:   7    -0.242901560546E+04    0.65752E-05   -0.45540E-05  1590   0.862E-03 
 267 F= -.24290156E+04 E0= -.24290995E+04  d E =-.318145E-02
 curvature:  -8.03 expect dE=-0.975E-01 dE for cont linesearch -0.826E-06
 trial: gam= 0.85171 g(F)=  0.121E-01 g(S)=  0.000E+00 ort = 0.224E-03 (trialstep = 0.251E+00)
 search vector abs. value=  0.368E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242901462086E+04    0.99118E-03   -0.19076E+00  1704   0.167E+00    0.302E-01
DAV:   2    -0.242901826366E+04   -0.36428E-02   -0.41471E-02  1932   0.223E-01    0.167E-01
DAV:   3    -0.242901804067E+04    0.22299E-03   -0.12380E-03  2130   0.396E-02    0.121E-01
DAV:   4    -0.242901805260E+04   -0.11930E-04   -0.20873E-03  2418   0.358E-02    0.134E-01
DAV:   5    -0.242901789070E+04    0.16190E-03   -0.15816E-03  2283   0.349E-02    0.491E-02
DAV:   6    -0.242901788330E+04    0.74025E-05   -0.26877E-04  2022   0.173E-02    0.229E-02
DAV:   7    -0.242901787817E+04    0.51290E-05   -0.33061E-05  1590   0.790E-03 
 268 F= -.24290179E+04 E0= -.24291022E+04  d E =-.227270E-02
 trial-energy change:   -0.002273  1 .order   -0.002260   -0.003094   -0.001426
 step:   0.4658(harm=  0.4658)  dis= 0.01111  next Energy= -2429.018476 (dE=-0.287E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242901611101E+04    0.17723E-02   -0.13962E+00  1704   0.143E+00    0.259E-01
DAV:   2    -0.242901878096E+04   -0.26700E-02   -0.30370E-02  1941   0.191E-01    0.142E-01
DAV:   3    -0.242901860774E+04    0.17322E-03   -0.77808E-04  2103   0.334E-02    0.997E-02
DAV:   4    -0.242901861996E+04   -0.12220E-04   -0.13741E-03  2391   0.311E-02    0.110E-01
DAV:   5    -0.242901850454E+04    0.11543E-03   -0.11500E-03  2292   0.294E-02    0.441E-02
DAV:   6    -0.242901849530E+04    0.92351E-05   -0.20132E-04  2022   0.146E-02    0.200E-02
DAV:   7    -0.242901849115E+04    0.41475E-05   -0.24935E-05  1446   0.701E-03 
 269 F= -.24290185E+04 E0= -.24291032E+04  d E =-.288569E-02
 curvature:  -6.95 expect dE=-0.714E-01 dE for cont linesearch -0.955E-07
 trial: gam= 0.88846 g(F)=  0.103E-01 g(S)=  0.000E+00 ort =-0.711E-04 (trialstep = 0.294E+00)
 search vector abs. value=  0.300E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242901694272E+04    0.15526E-02   -0.21564E+00  1704   0.177E+00    0.319E-01
DAV:   2    -0.242902104623E+04   -0.41035E-02   -0.46756E-02  1914   0.237E-01    0.180E-01
DAV:   3    -0.242902081822E+04    0.22801E-03   -0.17194E-03  2184   0.433E-02    0.139E-01
DAV:   4    -0.242902077800E+04    0.40222E-04   -0.23638E-03  2463   0.381E-02    0.138E-01
DAV:   5    -0.242902060429E+04    0.17371E-03   -0.14936E-03  2139   0.371E-02    0.380E-02
DAV:   6    -0.242902061244E+04   -0.81462E-05   -0.26254E-04  2004   0.178E-02    0.236E-02
DAV:   7    -0.242902060656E+04    0.58766E-05   -0.29724E-05  1455   0.765E-03 
 270 F= -.24290206E+04 E0= -.24291052E+04  d E =-.211541E-02
 trial-energy change:   -0.002115  1 .order   -0.002076   -0.002999   -0.001154
 step:   0.4778(harm=  0.4778)  dis= 0.01020  next Energy= -2429.020928 (dE=-0.244E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242901953093E+04    0.10815E-02   -0.84280E-01  1704   0.111E+00    0.202E-01
DAV:   2    -0.242902114624E+04   -0.16153E-02   -0.18388E-02  1932   0.149E-01    0.112E-01
DAV:   3    -0.242902105553E+04    0.90709E-04   -0.66907E-04  2184   0.274E-02    0.865E-02
DAV:   4    -0.242902103785E+04    0.17680E-04   -0.94680E-04  2382   0.239E-02    0.854E-02
DAV:   5    -0.242902096707E+04    0.70780E-04   -0.55692E-04  2112   0.239E-02    0.273E-02
DAV:   6    -0.242902096624E+04    0.83608E-06   -0.10877E-04  2031   0.119E-02    0.154E-02
DAV:   7    -0.242902096227E+04    0.39724E-05   -0.13046E-05  1212   0.569E-03 
 271 F= -.24290210E+04 E0= -.24291052E+04  d E =-.247111E-02
 curvature:  -7.04 expect dE=-0.755E-01 dE for cont linesearch -0.351E-06
 trial: gam= 1.02216 g(F)=  0.107E-01 g(S)=  0.000E+00 ort =-0.122E-03 (trialstep = 0.306E+00)
 search vector abs. value=  0.324E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242901903486E+04    0.19314E-02   -0.24932E+00  1704   0.191E+00    0.343E-01
DAV:   2    -0.242902376517E+04   -0.47303E-02   -0.53976E-02  1923   0.254E-01    0.196E-01
DAV:   3    -0.242902347416E+04    0.29100E-03   -0.18576E-03  2103   0.488E-02    0.143E-01
DAV:   4    -0.242902334413E+04    0.13004E-03   -0.15268E-03  2202   0.391E-02    0.109E-01
DAV:   5    -0.242902323443E+04    0.10970E-03   -0.10810E-03  2103   0.368E-02    0.493E-02
DAV:   6    -0.242902322197E+04    0.12463E-04   -0.35747E-04  2049   0.182E-02    0.271E-02
DAV:   7    -0.242902321563E+04    0.63421E-05   -0.54666E-05  1698   0.902E-03 
 272 F= -.24290232E+04 E0= -.24291071E+04  d E =-.225336E-02
 trial-energy change:   -0.002253  1 .order   -0.002240   -0.003248   -0.001232
 step:   0.4935(harm=  0.4935)  dis= 0.01095  next Energy= -2429.023578 (dE=-0.262E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242902199352E+04    0.12285E-02   -0.93099E-01  1704   0.116E+00    0.212E-01
DAV:   2    -0.242902378566E+04   -0.17921E-02   -0.20284E-02  1932   0.156E-01    0.120E-01
DAV:   3    -0.242902368178E+04    0.10388E-03   -0.59113E-04  2094   0.301E-02    0.868E-02
DAV:   4    -0.242902363161E+04    0.50170E-04   -0.42071E-04  2130   0.242E-02    0.636E-02
DAV:   5    -0.242902358561E+04    0.45998E-04   -0.27447E-04  2031   0.222E-02    0.164E-02
DAV:   6    -0.242902358731E+04   -0.16923E-05   -0.85302E-05  1959   0.101E-02 
 273 F= -.24290236E+04 E0= -.24291072E+04  d E =-.262504E-02
 curvature:  -7.55 expect dE=-0.834E-01 dE for cont linesearch -0.437E-07
 trial: gam= 0.99468 g(F)=  0.110E-01 g(S)=  0.000E+00 ort =-0.434E-04 (trialstep = 0.336E+00)
 search vector abs. value=  0.332E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242902090022E+04    0.26854E-02   -0.30423E+00  1704   0.211E+00    0.383E-01
DAV:   2    -0.242902671148E+04   -0.58113E-02   -0.66609E-02  1941   0.282E-01    0.226E-01
DAV:   3    -0.242902642096E+04    0.29051E-03   -0.38911E-03  2220   0.590E-02    0.185E-01
DAV:   4    -0.242902617653E+04    0.24443E-03   -0.35026E-03  2283   0.442E-02    0.136E-01
DAV:   5    -0.242902614167E+04    0.34855E-04   -0.19734E-03  2175   0.451E-02    0.990E-02
DAV:   6    -0.242902601546E+04    0.12621E-03   -0.71070E-04  2085   0.285E-02    0.274E-02
DAV:   7    -0.242902601826E+04   -0.28017E-05   -0.10540E-04  1995   0.118E-02    0.195E-02
DAV:   8    -0.242902601294E+04    0.53184E-05   -0.30782E-05  1464   0.803E-03 
 274 F= -.24290260E+04 E0= -.24291098E+04  d E =-.242564E-02
 trial-energy change:   -0.002426  1 .order   -0.002430   -0.003695   -0.001164
 step:   0.4905(harm=  0.4905)  dis= 0.01115  next Energy= -2429.026284 (dE=-0.270E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242902516070E+04    0.85757E-03   -0.64309E-01  1704   0.968E-01    0.176E-01
DAV:   2    -0.242902639292E+04   -0.12322E-02   -0.14171E-02  1941   0.130E-01    0.106E-01
DAV:   3    -0.242902633374E+04    0.59175E-04   -0.99588E-04  2247   0.282E-02    0.904E-02
DAV:   4    -0.242902627014E+04    0.63602E-04   -0.81057E-04  2310   0.210E-02    0.633E-02
DAV:   5    -0.242902625907E+04    0.11069E-04   -0.40817E-04  2085   0.219E-02    0.455E-02
DAV:   6    -0.242902622860E+04    0.30469E-04   -0.16150E-04  2067   0.142E-02    0.126E-02
DAV:   7    -0.242902622792E+04    0.68135E-06   -0.25297E-05  1482   0.629E-03 
 275 F= -.24290262E+04 E0= -.24291103E+04  d E =-.264062E-02
 curvature:  -7.40 expect dE=-0.908E-01 dE for cont linesearch -0.259E-05
 trial: gam= 1.13943 g(F)=  0.123E-01 g(S)=  0.000E+00 ort =-0.341E-03 (trialstep = 0.275E+00)
 search vector abs. value=  0.442E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242902396876E+04    0.22598E-02   -0.27414E+00  1704   0.200E+00    0.353E-01
DAV:   2    -0.242902914009E+04   -0.51713E-02   -0.58778E-02  1923   0.265E-01    0.197E-01
DAV:   3    -0.242902877941E+04    0.36068E-03   -0.95921E-04  2076   0.421E-02    0.126E-01
DAV:   4    -0.242902874635E+04    0.33056E-04   -0.12377E-03  2112   0.467E-02    0.947E-02
DAV:   5    -0.242902864130E+04    0.10506E-03   -0.93217E-04  2166   0.329E-02    0.470E-02
DAV:   6    -0.242902862878E+04    0.12518E-04   -0.24957E-04  2067   0.142E-02    0.267E-02
DAV:   7    -0.242902862351E+04    0.52695E-05   -0.44409E-05  1392   0.766E-03 
 276 F= -.24290286E+04 E0= -.24291129E+04  d E =-.239559E-02
 trial-energy change:   -0.002396  1 .order   -0.002390   -0.003271   -0.001508
 step:   0.5107(harm=  0.5107)  dis= 0.01349  next Energy= -2429.029262 (dE=-0.303E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242902582741E+04    0.28014E-02   -0.20060E+00  1704   0.171E+00    0.305E-01
DAV:   2    -0.242902964900E+04   -0.38216E-02   -0.43260E-02  1923   0.227E-01    0.168E-01
DAV:   3    -0.242902939349E+04    0.25551E-03   -0.72772E-04  2076   0.361E-02    0.108E-01
DAV:   4    -0.242902939021E+04    0.32739E-05   -0.11478E-03  2202   0.392E-02    0.931E-02
DAV:   5    -0.242902928721E+04    0.10300E-03   -0.81443E-04  2229   0.270E-02    0.335E-02
DAV:   6    -0.242902928630E+04    0.90727E-06   -0.12507E-04  2013   0.116E-02    0.226E-02
DAV:   7    -0.242902928212E+04    0.41871E-05   -0.31325E-05  1158   0.666E-03 
 277 F= -.24290293E+04 E0= -.24291136E+04  d E =-.305420E-02
 curvature:  -9.51 expect dE=-0.135E+00 dE for cont linesearch -0.245E-06
 trial: gam= 1.05779 g(F)=  0.142E-01 g(S)=  0.000E+00 ort =-0.107E-03 (trialstep = 0.280E+00)
 search vector abs. value=  0.509E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242902662318E+04    0.26631E-02   -0.32705E+00  1704   0.218E+00    0.393E-01
DAV:   2    -0.242903283555E+04   -0.62124E-02   -0.70645E-02  1905   0.290E-01    0.227E-01
DAV:   3    -0.242903257948E+04    0.25607E-03   -0.38500E-03  2247   0.588E-02    0.194E-01
DAV:   4    -0.242903233053E+04    0.24895E-03   -0.34517E-03  2364   0.478E-02    0.148E-01
DAV:   5    -0.242903213187E+04    0.19866E-03   -0.17485E-03  2076   0.459E-02    0.354E-02
DAV:   6    -0.242903214542E+04   -0.13551E-04   -0.35572E-04  2022   0.209E-02    0.273E-02
DAV:   7    -0.242903213616E+04    0.92597E-05   -0.42157E-05  1932   0.914E-03 
 278 F= -.24290321E+04 E0= -.24291161E+04  d E =-.285405E-02
 trial-energy change:   -0.002854  1 .order   -0.002852   -0.003947   -0.001757
 step:   0.5048(harm=  0.5048)  dis= 0.01419  next Energy= -2429.032838 (dE=-0.356E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242902921311E+04    0.29323E-02   -0.21033E+00  1704   0.175E+00    0.316E-01
DAV:   2    -0.242903320526E+04   -0.39921E-02   -0.45449E-02  1923   0.233E-01    0.179E-01
DAV:   3    -0.242903300358E+04    0.20168E-03   -0.18836E-03  2220   0.460E-02    0.145E-01
DAV:   4    -0.242903290206E+04    0.10152E-03   -0.21237E-03  2472   0.393E-02    0.127E-01
DAV:   5    -0.242903273562E+04    0.16644E-03   -0.13189E-03  2148   0.391E-02    0.369E-02
DAV:   6    -0.242903273975E+04   -0.41259E-05   -0.27365E-04  2031   0.188E-02    0.250E-02
DAV:   7    -0.242903273053E+04    0.92219E-05   -0.37544E-05  1851   0.854E-03 
 279 F= -.24290327E+04 E0= -.24291162E+04  d E =-.344841E-02
 curvature:  -9.12 expect dE=-0.142E+00 dE for cont linesearch -0.224E-05
 trial: gam= 1.16265 g(F)=  0.156E-01 g(S)=  0.000E+00 ort =-0.354E-03 (trialstep = 0.235E+00)
 search vector abs. value=  0.703E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242903015252E+04    0.25872E-02   -0.31412E+00  1704   0.214E+00    0.374E-01
DAV:   2    -0.242903607991E+04   -0.59274E-02   -0.66893E-02  1905   0.282E-01    0.214E-01
DAV:   3    -0.242903574008E+04    0.33983E-03   -0.14897E-03  2094   0.496E-02    0.153E-01
DAV:   4    -0.242903572366E+04    0.16423E-04   -0.18640E-03  2337   0.475E-02    0.149E-01
DAV:   5    -0.242903553043E+04    0.19323E-03   -0.22908E-03  2202   0.444E-02    0.760E-02
DAV:   6    -0.242903548954E+04    0.40891E-04   -0.55073E-04  2040   0.216E-02    0.283E-02
DAV:   7    -0.242903548584E+04    0.36966E-05   -0.63270E-05  1896   0.999E-03 
 280 F= -.24290355E+04 E0= -.24291188E+04  d E =-.275532E-02
 trial-energy change:   -0.002755  1 .order   -0.002784   -0.003572   -0.001995
 step:   0.5335(harm=  0.5335)  dis= 0.01760  next Energy= -2429.036777 (dE=-0.405E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242902813204E+04    0.73575E-02   -0.50336E+00  1704   0.271E+00    0.473E-01
DAV:   2    -0.242903764085E+04   -0.95088E-02   -0.10721E-01  1923   0.356E-01    0.270E-01
DAV:   3    -0.242903710497E+04    0.53588E-03   -0.24404E-03  2103   0.625E-02    0.192E-01
DAV:   4    -0.242903710293E+04    0.20405E-05   -0.31767E-03  2391   0.603E-02    0.193E-01
DAV:   5    -0.242903677555E+04    0.32738E-03   -0.38081E-03  2202   0.559E-02    0.923E-02
DAV:   6    -0.242903672224E+04    0.53305E-04   -0.80669E-04  2013   0.266E-02    0.359E-02
DAV:   7    -0.242903671587E+04    0.63691E-05   -0.97967E-05  1950   0.124E-02 
 281 F= -.24290367E+04 E0= -.24291202E+04  d E =-.398535E-02
 curvature: -12.36 expect dE=-0.243E+00 dE for cont linesearch -0.197E-07
 trial: gam= 1.16687 g(F)=  0.197E-01 g(S)=  0.000E+00 ort = 0.335E-04 (trialstep = 0.212E+00)
 search vector abs. value=  0.977E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242903388893E+04    0.28333E-02   -0.35684E+00  1704   0.228E+00    0.403E-01
DAV:   2    -0.242904059973E+04   -0.67108E-02   -0.76122E-02  1905   0.301E-01    0.225E-01
DAV:   3    -0.242904017785E+04    0.42188E-03   -0.16089E-03  2067   0.486E-02    0.150E-01
DAV:   4    -0.242904029079E+04   -0.11294E-03   -0.37792E-03  2373   0.519E-02    0.177E-01
DAV:   5    -0.242903993269E+04    0.35809E-03   -0.23132E-03  2346   0.419E-02    0.426E-02
DAV:   6    -0.242903995787E+04   -0.25175E-04   -0.25126E-04  1995   0.184E-02    0.292E-02
DAV:   7    -0.242903994977E+04    0.80999E-05   -0.52876E-05  1797   0.939E-03 
 282 F= -.24290399E+04 E0= -.24291236E+04  d E =-.323390E-02
 trial-energy change:   -0.003234  1 .order   -0.003250   -0.004182   -0.002317
 step:   0.4761(harm=  0.4761)  dis= 0.01878  next Energy= -2429.041405 (dE=-0.469E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242903226820E+04    0.76897E-02   -0.55082E+00  1704   0.283E+00    0.500E-01
DAV:   2    -0.242904255316E+04   -0.10285E-01   -0.11709E-01  1923   0.373E-01    0.279E-01
DAV:   3    -0.242904186638E+04    0.68678E-03   -0.23304E-03  2067   0.608E-02    0.183E-01
DAV:   4    -0.242904197114E+04   -0.10476E-03   -0.48003E-03  2328   0.654E-02    0.204E-01
DAV:   5    -0.242904147341E+04    0.49773E-03   -0.32298E-03  2337   0.514E-02    0.545E-02
DAV:   6    -0.242904149750E+04   -0.24092E-04   -0.40358E-04  2013   0.228E-02    0.378E-02
DAV:   7    -0.242904148126E+04    0.16241E-04   -0.88153E-05  2049   0.121E-02    0.244E-02
DAV:   8    -0.242904146899E+04    0.12267E-04   -0.31666E-05  1599   0.920E-03    0.136E-02
DAV:   9    -0.242904145958E+04    0.94110E-05   -0.13085E-05  1419   0.801E-03 
 283 F= -.24290415E+04 E0= -.24291258E+04  d E =-.474371E-02
 curvature: -11.80 expect dE=-0.236E+00 dE for cont linesearch -0.278E-05
 trial: gam= 0.97600 g(F)=  0.200E-01 g(S)=  0.000E+00 ort = 0.480E-03 (trialstep = 0.265E+00)
 search vector abs. value=  0.951E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242903628754E+04    0.51815E-02   -0.54893E+00  1704   0.283E+00    0.494E-01
DAV:   2    -0.242904655506E+04   -0.10268E-01   -0.11679E-01  1914   0.373E-01    0.279E-01
DAV:   3    -0.242904587352E+04    0.68154E-03   -0.25288E-03  2076   0.609E-02    0.189E-01
DAV:   4    -0.242904607724E+04   -0.20372E-03   -0.65419E-03  2382   0.661E-02    0.223E-01
DAV:   5    -0.242904546224E+04    0.61500E-03   -0.37260E-03  2292   0.560E-02    0.462E-02
DAV:   6    -0.242904551780E+04   -0.55561E-04   -0.47809E-04  1995   0.236E-02    0.337E-02
DAV:   7    -0.242904550905E+04    0.87535E-05   -0.68622E-05  1950   0.106E-02 
 284 F= -.24290455E+04 E0= -.24291296E+04  d E =-.404946E-02
 trial-energy change:   -0.004049  1 .order   -0.003972   -0.005431   -0.002514
 step:   0.4454(harm=  0.4934)  dis= 0.01772  next Energy= -2429.046388 (dE=-0.493E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242904213936E+04    0.33784E-02   -0.25424E+00  1704   0.192E+00    0.341E-01
DAV:   2    -0.242904696517E+04   -0.48258E-02   -0.54497E-02  1923   0.255E-01    0.189E-01
DAV:   3    -0.242904666592E+04    0.29925E-03   -0.10512E-03  2085   0.416E-02    0.126E-01
DAV:   4    -0.242904674590E+04   -0.79979E-04   -0.20878E-03  2328   0.451E-02    0.140E-01
DAV:   5    -0.242904650409E+04    0.24181E-03   -0.16388E-03  2274   0.386E-02    0.435E-02
DAV:   6    -0.242904651341E+04   -0.93205E-05   -0.28819E-04  1995   0.166E-02    0.266E-02
DAV:   7    -0.242904650656E+04    0.68486E-05   -0.39585E-05  1500   0.796E-03 
 285 F= -.24290465E+04 E0= -.24291302E+04  d E =-.504698E-02
 curvature: -10.95 expect dE=-0.178E+00 dE for cont linesearch -0.218E-04
 trial: gam= 0.78000 g(F)=  0.162E-01 g(S)=  0.000E+00 ort = 0.138E-02 (trialstep = 0.301E+00)
 search vector abs. value=  0.597E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242904270321E+04    0.38102E-02   -0.43748E+00  1704   0.252E+00    0.459E-01
DAV:   2    -0.242905093879E+04   -0.82356E-02   -0.94019E-02  1932   0.335E-01    0.250E-01
DAV:   3    -0.242905034938E+04    0.58942E-03   -0.17228E-03  2067   0.557E-02    0.162E-01
DAV:   4    -0.242905036911E+04   -0.19731E-04   -0.25719E-03  2274   0.595E-02    0.158E-01
DAV:   5    -0.242905003643E+04    0.33268E-03   -0.20032E-03  2238   0.460E-02    0.486E-02
DAV:   6    -0.242905004470E+04   -0.82732E-05   -0.35795E-04  2031   0.201E-02    0.375E-02
DAV:   7    -0.242905002838E+04    0.16323E-04   -0.79869E-05  1941   0.110E-02    0.232E-02
DAV:   8    -0.242905001699E+04    0.11392E-04   -0.30576E-05  1518   0.855E-03    0.136E-02
DAV:   9    -0.242905000749E+04    0.94961E-05   -0.13996E-05  1410   0.800E-03 
 286 F= -.24290500E+04 E0= -.24291329E+04  d E =-.350093E-02
 trial-energy change:   -0.003501  1 .order   -0.003541   -0.005209   -0.001873
 step:   0.4929(harm=  0.4702)  dis= 0.01568  next Energy= -2429.050593 (dE=-0.409E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242904759569E+04    0.24213E-02   -0.17737E+00  1704   0.161E+00    0.290E-01
DAV:   2    -0.242905090307E+04   -0.33074E-02   -0.37986E-02  1932   0.213E-01    0.160E-01
DAV:   3    -0.242905065151E+04    0.25156E-03   -0.75348E-04  2076   0.363E-02    0.105E-01
DAV:   4    -0.242905065731E+04   -0.58047E-05   -0.12580E-03  2310   0.377E-02    0.107E-01
DAV:   5    -0.242905050831E+04    0.14901E-03   -0.10249E-03  2256   0.307E-02    0.356E-02
DAV:   6    -0.242905051126E+04   -0.29496E-05   -0.17713E-04  2022   0.140E-02    0.243E-02
DAV:   7    -0.242905050369E+04    0.75675E-05   -0.32185E-05  1455   0.753E-03 
 287 F= -.24290505E+04 E0= -.24291329E+04  d E =-.399713E-02
 curvature:  -7.97 expect dE=-0.134E+00 dE for cont linesearch -0.740E-05
 trial: gam= 1.15015 g(F)=  0.169E-01 g(S)=  0.000E+00 ort =-0.744E-03 (trialstep = 0.252E+00)
 search vector abs. value=  0.805E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242904669460E+04    0.38167E-02   -0.40225E+00  1704   0.242E+00    0.422E-01
DAV:   2    -0.242905429012E+04   -0.75955E-02   -0.85690E-02  1941   0.318E-01    0.244E-01
DAV:   3    -0.242905384520E+04    0.44492E-03   -0.20356E-03  2094   0.543E-02    0.169E-01
DAV:   4    -0.242905377489E+04    0.70308E-04   -0.21306E-03  2283   0.496E-02    0.145E-01
DAV:   5    -0.242905355082E+04    0.22407E-03   -0.17076E-03  2112   0.439E-02    0.473E-02
DAV:   6    -0.242905355667E+04   -0.58522E-05   -0.39462E-04  2031   0.195E-02    0.342E-02
DAV:   7    -0.242905354482E+04    0.11850E-04   -0.64405E-05  1671   0.983E-03    0.194E-02
DAV:   8    -0.242905354273E+04    0.20934E-05   -0.28254E-05  1194   0.679E-03 
 288 F= -.24290535E+04 E0= -.24291362E+04  d E =-.303904E-02
 trial-energy change:   -0.003039  1 .order   -0.003047   -0.004032   -0.002063
 step:   0.5156(harm=  0.5156)  dis= 0.01951  next Energy= -2429.054632 (dE=-0.413E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242904707112E+04    0.64737E-02   -0.44144E+00  1704   0.253E+00    0.441E-01
DAV:   2    -0.242905539001E+04   -0.83189E-02   -0.93988E-02  1941   0.333E-01    0.255E-01
DAV:   3    -0.242905490014E+04    0.48987E-03   -0.23601E-03  2094   0.570E-02    0.178E-01
DAV:   4    -0.242905483031E+04    0.69828E-04   -0.27007E-03  2301   0.523E-02    0.158E-01
DAV:   5    -0.242905458447E+04    0.24584E-03   -0.22246E-03  2157   0.467E-02    0.618E-02
DAV:   6    -0.242905457651E+04    0.79611E-05   -0.52314E-04  2031   0.219E-02    0.353E-02
DAV:   7    -0.242905456522E+04    0.11290E-04   -0.76733E-05  1869   0.108E-02    0.206E-02
DAV:   8    -0.242905456190E+04    0.33208E-05   -0.31429E-05  1473   0.747E-03 
 289 F= -.24290546E+04 E0= -.24291378E+04  d E =-.405821E-02
 curvature: -12.96 expect dE=-0.297E+00 dE for cont linesearch -0.705E-06
 trial: gam= 1.18852 g(F)=  0.229E-01 g(S)=  0.000E+00 ort =-0.209E-03 (trialstep = 0.211E+00)
 search vector abs. value=  0.116E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242905134538E+04    0.32198E-02   -0.41267E+00  1704   0.245E+00    0.432E-01
DAV:   2    -0.242905905236E+04   -0.77070E-02   -0.87567E-02  1923   0.322E-01    0.240E-01
DAV:   3    -0.242905852249E+04    0.52987E-03   -0.13812E-03  2058   0.502E-02    0.152E-01
DAV:   4    -0.242905841148E+04    0.11101E-03   -0.17515E-03  2121   0.576E-02    0.973E-02
DAV:   5    -0.242905830256E+04    0.10892E-03   -0.10283E-03  2130   0.341E-02    0.399E-02
DAV:   6    -0.242905829357E+04    0.89857E-05   -0.13401E-04  2022   0.139E-02    0.280E-02
DAV:   7    -0.242905828648E+04    0.70946E-05   -0.52655E-05  1788   0.929E-03 
 290 F= -.24290583E+04 E0= -.24291419E+04  d E =-.372458E-02
 trial-energy change:   -0.003725  1 .order   -0.003770   -0.004789   -0.002751
 step:   0.7697(harm=  0.4970)  dis= 0.03583  next Energy= -2429.061080 (dE=-0.652E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242900989955E+04    0.48394E-01   -0.28767E+01  1704   0.646E+00    0.114E+00
DAV:   2    -0.242906377768E+04   -0.53878E-01   -0.61278E-01  1932   0.854E-01    0.636E-01
DAV:   3    -0.242906006232E+04    0.37154E-02   -0.99060E-03  2067   0.136E-01    0.406E-01
DAV:   4    -0.242906009439E+04   -0.32071E-04   -0.13884E-02  2193   0.158E-01    0.354E-01
DAV:   5    -0.242905841227E+04    0.16821E-02   -0.11154E-02  2211   0.112E-01    0.140E-01
DAV:   6    -0.242905836173E+04    0.50541E-04   -0.24815E-03  2067   0.468E-02    0.877E-02
DAV:   7    -0.242905828695E+04    0.74784E-04   -0.45187E-04  2058   0.259E-02    0.560E-02
DAV:   8    -0.242905823392E+04    0.53027E-04   -0.18591E-04  2085   0.204E-02    0.330E-02
DAV:   9    -0.242905820047E+04    0.33454E-04   -0.99378E-05  2022   0.159E-02    0.203E-02
DAV:  10    -0.242905817157E+04    0.28894E-04   -0.46127E-05  1896   0.148E-02    0.136E-02
DAV:  11    -0.242905814868E+04    0.22897E-04   -0.36197E-05  1860   0.135E-02    0.108E-02
DAV:  12    -0.242905812522E+04    0.23454E-04   -0.62912E-06  1482   0.139E-02    0.823E-03
DAV:  13    -0.242905808290E+04    0.42324E-04    0.19688E-05  2022   0.291E-02    0.769E-03
DAV:  14    -0.242905808101E+04    0.18892E-05   -0.13922E-04  2049   0.196E-02    0.842E-03
DAV:  15    -0.242905808390E+04   -0.28922E-05   -0.47582E-05  1914   0.878E-03 
 291 F= -.24290581E+04 E0= -.24291443E+04  d E =-.352200E-02
 curvature:  -1.11 expect dE=-0.772E-01 dE for cont linesearch -0.166E-03
 ZBRENT: interpolating
 opt :   0.4890  next Energy= -2429.060092 (dE=-0.553E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242904787737E+04    0.10204E-01   -0.72742E+00  1704   0.325E+00    0.572E-01
DAV:   2    -0.242906139217E+04   -0.13515E-01   -0.15389E-01  1905   0.428E-01    0.319E-01
DAV:   3    -0.242906044804E+04    0.94414E-03   -0.24703E-03  2067   0.674E-02    0.203E-01
DAV:   4    -0.242906032623E+04    0.12181E-03   -0.32336E-03  2130   0.764E-02    0.142E-01
DAV:   5    -0.242906004528E+04    0.28095E-03   -0.19908E-03  2094   0.488E-02    0.518E-02
DAV:   6    -0.242906003866E+04    0.66223E-05   -0.32578E-04  1968   0.198E-02    0.409E-02
DAV:   7    -0.242906002653E+04    0.12131E-04   -0.11989E-04  2013   0.115E-02    0.278E-02
DAV:   8    -0.242906001779E+04    0.87419E-05   -0.48637E-05  1392   0.838E-03 
 292 F= -.24290600E+04 E0= -.24291458E+04  d E =-.545588E-02
 curvature: -12.09 expect dE=-0.331E+00 dE for cont linesearch -0.412E-05
 trial: gam= 1.17568 g(F)=  0.274E-01 g(S)=  0.000E+00 ort =-0.628E-03 (trialstep = 0.190E+00)
 search vector abs. value=  0.163E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242905613477E+04    0.38918E-02   -0.47386E+00  1704   0.263E+00    0.458E-01
DAV:   2    -0.242906488243E+04   -0.87477E-02   -0.99905E-02  1923   0.346E-01    0.259E-01
DAV:   3    -0.242906427729E+04    0.60514E-03   -0.21711E-03  2058   0.568E-02    0.174E-01
DAV:   4    -0.242906447703E+04   -0.19974E-03   -0.55169E-03  2427   0.635E-02    0.239E-01
DAV:   5    -0.242906387874E+04    0.59829E-03   -0.50423E-03  2310   0.541E-02    0.568E-02
DAV:   6    -0.242906392792E+04   -0.49178E-04   -0.51404E-04  1977   0.242E-02    0.365E-02
DAV:   7    -0.242906391158E+04    0.16336E-04   -0.75648E-05  2031   0.120E-02    0.239E-02
DAV:   8    -0.242906389731E+04    0.14273E-04   -0.29082E-05  1590   0.923E-03    0.146E-02
DAV:   9    -0.242906388428E+04    0.13030E-04   -0.17834E-05  1446   0.897E-03    0.103E-02
DAV:  10    -0.242906387268E+04    0.11600E-04   -0.17554E-05  1599   0.913E-03    0.782E-03
DAV:  11    -0.242906386168E+04    0.10996E-04   -0.85266E-06  1419   0.931E-03    0.694E-03
DAV:  12    -0.242906384740E+04    0.14285E-04   -0.84779E-06  1590   0.124E-02    0.546E-03
DAV:  13    -0.242906382679E+04    0.20610E-04   -0.13075E-05  1959   0.221E-02    0.546E-03
DAV:  14    -0.242906382430E+04    0.24905E-05   -0.90221E-05  2211   0.197E-02 
 293 F= -.24290638E+04 E0= -.24291473E+04  d E =-.380651E-02
 trial-energy change:   -0.003807  1 .order   -0.003866   -0.005070   -0.002661
 step:   0.5624(harm=  0.4000)  dis= 0.03154  next Energy= -2429.065986 (dE=-0.597E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242903437994E+04    0.29447E-01   -0.18192E+01  1704   0.514E+00    0.901E-01
DAV:   2    -0.242906834114E+04   -0.33961E-01   -0.38615E-01  1923   0.678E-01    0.507E-01
DAV:   3    -0.242906611965E+04    0.22215E-02   -0.91162E-03  2067   0.111E-01    0.345E-01
DAV:   4    -0.242906686292E+04   -0.74327E-03   -0.21644E-02  2436   0.120E-01    0.478E-01
DAV:   5    -0.242906474209E+04    0.21208E-02   -0.23054E-02  2346   0.106E-01    0.131E-01
DAV:   6    -0.242906488513E+04   -0.14305E-03   -0.22383E-03  1959   0.482E-02    0.769E-02
DAV:   7    -0.242906483338E+04    0.51755E-04   -0.32841E-04  2022   0.229E-02    0.471E-02
DAV:   8    -0.242906480944E+04    0.23942E-04   -0.13890E-04  2058   0.156E-02    0.265E-02
DAV:   9    -0.242906479415E+04    0.15284E-04   -0.56453E-05  1725   0.110E-02    0.168E-02
DAV:  10    -0.242906478308E+04    0.11075E-04   -0.31524E-05  1554   0.955E-03    0.107E-02
DAV:  11    -0.242906477563E+04    0.74488E-05   -0.18513E-05  1428   0.840E-03 
 294 F= -.24290648E+04 E0= -.24291461E+04  d E =-.475784E-02
 curvature:  -4.90 expect dE=-0.217E+00 dE for cont linesearch -0.209E-03
 ZBRENT: interpolating
 opt :   0.4234  next Energy= -2429.065355 (dE=-0.534E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242906114122E+04    0.36419E-02   -0.25359E+00  1704   0.192E+00    0.337E-01
DAV:   2    -0.242906587470E+04   -0.47335E-02   -0.53713E-02  1914   0.253E-01    0.189E-01
DAV:   3    -0.242906557645E+04    0.29825E-03   -0.12363E-03  2067   0.411E-02    0.130E-01
DAV:   4    -0.242906567171E+04   -0.95257E-04   -0.32921E-03  2436   0.444E-02    0.156E-01
DAV:   5    -0.242906538878E+04    0.28292E-03   -0.19881E-03  2310   0.375E-02    0.320E-02
DAV:   6    -0.242906541580E+04   -0.27017E-04   -0.21795E-04  1986   0.161E-02    0.236E-02
DAV:   7    -0.242906541139E+04    0.44095E-05   -0.27398E-05  1401   0.721E-03 
 295 F= -.24290654E+04 E0= -.24291471E+04  d E =-.539360E-02
 curvature: -13.57 expect dE=-0.342E+00 dE for cont linesearch -0.776E-07
 trial: gam= 0.87902 g(F)=  0.252E-01 g(S)=  0.000E+00 ort =-0.965E-04 (trialstep = 0.237E+00)
 search vector abs. value=  0.128E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242906055333E+04    0.48625E-02   -0.56663E+00  1704   0.287E+00    0.508E-01
DAV:   2    -0.242907099423E+04   -0.10441E-01   -0.11945E-01  1923   0.377E-01    0.285E-01
DAV:   3    -0.242907026037E+04    0.73386E-03   -0.22296E-03  2058   0.619E-02    0.186E-01
DAV:   4    -0.242907027834E+04   -0.17966E-04   -0.26072E-03  2193   0.651E-02    0.166E-01
DAV:   5    -0.242906988648E+04    0.39186E-03   -0.18905E-03  2103   0.525E-02    0.505E-02
DAV:   6    -0.242906989532E+04   -0.88384E-05   -0.53626E-04  1959   0.224E-02    0.398E-02
DAV:   7    -0.242906988205E+04    0.13269E-04   -0.10120E-04  1905   0.106E-02    0.254E-02
DAV:   8    -0.242906987665E+04    0.54008E-05   -0.41079E-05  1266   0.779E-03 
 296 F= -.24290699E+04 E0= -.24291515E+04  d E =-.446526E-02
 trial-energy change:   -0.004465  1 .order   -0.004540   -0.005943   -0.003137
 step:   0.5013(harm=  0.5013)  dis= 0.02533  next Energy= -2429.071704 (dE=-0.629E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242905964576E+04    0.10236E-01   -0.70840E+00  1704   0.321E+00    0.574E-01
DAV:   2    -0.242907288293E+04   -0.13237E-01   -0.15059E-01  1923   0.422E-01    0.317E-01
DAV:   3    -0.242907198954E+04    0.89339E-03   -0.26443E-03  2049   0.682E-02    0.204E-01
DAV:   4    -0.242907202974E+04   -0.40200E-04   -0.33869E-03  2184   0.747E-02    0.178E-01
DAV:   5    -0.242907157665E+04    0.45309E-03   -0.23440E-03  2139   0.567E-02    0.591E-02
DAV:   6    -0.242907157935E+04   -0.26928E-05   -0.62102E-04  2013   0.239E-02    0.438E-02
DAV:   7    -0.242907156320E+04    0.16144E-04   -0.12505E-04  2004   0.121E-02    0.280E-02
DAV:   8    -0.242907155615E+04    0.70526E-05   -0.52908E-05  1500   0.882E-03 
 297 F= -.24290716E+04 E0= -.24291531E+04  d E =-.614476E-02
 curvature: -12.82 expect dE=-0.306E+00 dE for cont linesearch -0.116E-07
 trial: gam= 0.97036 g(F)=  0.239E-01 g(S)=  0.000E+00 ort = 0.341E-04 (trialstep = 0.290E+00)
 search vector abs. value=  0.123E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242906293574E+04    0.86275E-02   -0.78909E+00  1704   0.339E+00    0.594E-01
DAV:   2    -0.242907774885E+04   -0.14813E-01   -0.16796E-01  1941   0.446E-01    0.344E-01
DAV:   3    -0.242907691075E+04    0.83810E-03   -0.46094E-03  2094   0.773E-02    0.241E-01
DAV:   4    -0.242907684168E+04    0.69070E-04   -0.63128E-03  2328   0.708E-02    0.225E-01
DAV:   5    -0.242907635981E+04    0.48187E-03   -0.46523E-03  2193   0.641E-02    0.888E-02
DAV:   6    -0.242907633856E+04    0.21254E-04   -0.10477E-03  2040   0.316E-02    0.472E-02
DAV:   7    -0.242907631884E+04    0.19716E-04   -0.15582E-04  1968   0.149E-02    0.281E-02
DAV:   8    -0.242907631158E+04    0.72644E-05   -0.64966E-05  1959   0.103E-02 
 298 F= -.24290763E+04 E0= -.24291588E+04  d E =-.475542E-02
 trial-energy change:   -0.004755  1 .order   -0.004840   -0.006936   -0.002743
 step:   0.5331(harm=  0.4791)  dis= 0.02723  next Energy= -2429.077414 (dE=-0.586E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242906751653E+04    0.88023E-02   -0.55742E+00  1704   0.285E+00    0.500E-01
DAV:   2    -0.242907798790E+04   -0.10471E-01   -0.11883E-01  1932   0.376E-01    0.289E-01
DAV:   3    -0.242907740060E+04    0.58731E-03   -0.34064E-03  2112   0.663E-02    0.204E-01
DAV:   4    -0.242907732397E+04    0.76624E-04   -0.45287E-03  2364   0.598E-02    0.188E-01
DAV:   5    -0.242907699882E+04    0.32515E-03   -0.34581E-03  2202   0.553E-02    0.822E-02
DAV:   6    -0.242907696536E+04    0.33460E-04   -0.83270E-04  2040   0.281E-02    0.395E-02
DAV:   7    -0.242907695174E+04    0.13617E-04   -0.12008E-04  1968   0.132E-02    0.243E-02
DAV:   8    -0.242907694322E+04    0.85158E-05   -0.48026E-05  1869   0.943E-03 
 299 F= -.24290769E+04 E0= -.24291604E+04  d E =-.538707E-02
 curvature: -11.33 expect dE=-0.334E+00 dE for cont linesearch -0.962E-04
 trial: gam= 1.33938 g(F)=  0.294E-01 g(S)=  0.000E+00 ort =-0.324E-02 (trialstep = 0.187E+00)
 search vector abs. value=  0.223E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242907065507E+04    0.62967E-02   -0.59500E+00  1704   0.294E+00    0.512E-01
DAV:   2    -0.242908171998E+04   -0.11065E-01   -0.12543E-01  1896   0.386E-01    0.290E-01
DAV:   3    -0.242908102194E+04    0.69803E-03   -0.20193E-03  2067   0.597E-02    0.185E-01
DAV:   4    -0.242908100734E+04    0.14604E-04   -0.25232E-03  2175   0.682E-02    0.146E-01
DAV:   5    -0.242908074029E+04    0.26705E-03   -0.18408E-03  2202   0.478E-02    0.600E-02
DAV:   6    -0.242908072654E+04    0.13744E-04   -0.46343E-04  2004   0.196E-02    0.382E-02
DAV:   7    -0.242908071487E+04    0.11674E-04   -0.90554E-05  1950   0.107E-02    0.247E-02
DAV:   8    -0.242908070825E+04    0.66221E-05   -0.39793E-05  1473   0.811E-03 
 300 F= -.24290807E+04 E0= -.24291645E+04  d E =-.376502E-02
 trial-energy change:   -0.003765  1 .order   -0.003828   -0.004692   -0.002965
 step:   0.5075(harm=  0.5075)  dis= 0.03564  next Energy= -2429.083316 (dE=-0.637E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242905349262E+04    0.27222E-01   -0.17530E+01  1704   0.505E+00    0.878E-01
DAV:   2    -0.242908611442E+04   -0.32622E-01   -0.37020E-01  1896   0.662E-01    0.499E-01
DAV:   3    -0.242908405018E+04    0.20642E-02   -0.61115E-03  2067   0.104E-01    0.320E-01
DAV:   4    -0.242908416444E+04   -0.11426E-03   -0.81474E-03  2184   0.118E-01    0.281E-01
DAV:   5    -0.242908320844E+04    0.95600E-03   -0.72575E-03  2229   0.872E-02    0.115E-01
DAV:   6    -0.242908316392E+04    0.44519E-04   -0.16550E-03  2022   0.362E-02    0.663E-02
DAV:   7    -0.242908313099E+04    0.32930E-04   -0.27028E-04  2040   0.191E-02    0.427E-02
DAV:   8    -0.242908311369E+04    0.17302E-04   -0.12652E-04  2031   0.140E-02    0.234E-02
DAV:   9    -0.242908310744E+04    0.62533E-05   -0.42139E-05  1437   0.790E-03 
 301 F= -.24290831E+04 E0= -.24291674E+04  d E =-.616421E-02
 curvature: -22.56 expect dE=-0.897E+00 dE for cont linesearch -0.254E-05
 trial: gam= 1.00464 g(F)=  0.398E-01 g(S)=  0.000E+00 ort =-0.502E-03 (trialstep = 0.244E+00)
 search vector abs. value=  0.229E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242907207586E+04    0.11038E-01   -0.10664E+01  1704   0.394E+00    0.699E-01
DAV:   2    -0.242909194366E+04   -0.19868E-01   -0.22691E-01  1914   0.521E-01    0.393E-01
DAV:   3    -0.242909065326E+04    0.12904E-02   -0.55380E-03  2058   0.879E-02    0.264E-01
DAV:   4    -0.242909111943E+04   -0.46617E-03   -0.12513E-02  2409   0.964E-02    0.358E-01
DAV:   5    -0.242908983616E+04    0.12833E-02   -0.12150E-02  2319   0.821E-02    0.895E-02
DAV:   6    -0.242908993584E+04   -0.99689E-04   -0.12825E-03  1995   0.365E-02    0.543E-02
DAV:   7    -0.242908990689E+04    0.28958E-04   -0.21870E-04  2022   0.180E-02    0.327E-02
DAV:   8    -0.242908988916E+04    0.17724E-04   -0.75388E-05  2040   0.118E-02    0.184E-02
DAV:   9    -0.242908987758E+04    0.11577E-04   -0.27441E-05  1455   0.877E-03    0.116E-02
DAV:  10    -0.242908986724E+04    0.10347E-04   -0.14365E-05  1446   0.969E-03    0.856E-03
DAV:  11    -0.242908986222E+04    0.50165E-05   -0.18804E-05  1599   0.760E-03 
 302 F= -.24290899E+04 E0= -.24291725E+04  d E =-.675479E-02
 trial-energy change:   -0.006755  1 .order   -0.006814   -0.009599   -0.004029
 step:   0.4445(harm=  0.4213)  dis= 0.03185  next Energy= -2429.091478 (dE=-0.837E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242907931742E+04    0.10550E-01   -0.71370E+00  1704   0.323E+00    0.570E-01
DAV:   2    -0.242909249997E+04   -0.13183E-01   -0.15122E-01  1923   0.426E-01    0.321E-01
DAV:   3    -0.242909162099E+04    0.87899E-03   -0.37265E-03  2076   0.725E-02    0.216E-01
DAV:   4    -0.242909190933E+04   -0.28834E-03   -0.84694E-03  2445   0.790E-02    0.290E-01
DAV:   5    -0.242909103377E+04    0.87556E-03   -0.77910E-03  2310   0.674E-02    0.676E-02
DAV:   6    -0.242909110840E+04   -0.74635E-04   -0.78812E-04  1995   0.295E-02    0.431E-02
DAV:   7    -0.242909108931E+04    0.19090E-04   -0.12851E-04  2031   0.145E-02    0.259E-02
DAV:   8    -0.242909107687E+04    0.12444E-04   -0.39690E-05  1806   0.913E-03    0.145E-02
DAV:   9    -0.242909106945E+04    0.74231E-05   -0.20681E-05  1401   0.756E-03 
 303 F= -.24290911E+04 E0= -.24291724E+04  d E =-.796201E-02
 curvature: -12.08 expect dE=-0.342E+00 dE for cont linesearch -0.691E-04
 trial: gam= 0.86596 g(F)=  0.283E-01 g(S)=  0.000E+00 ort =-0.362E-02 (trialstep = 0.284E+00)
 search vector abs. value=  0.174E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242907845452E+04    0.12622E-01   -0.10650E+01  1704   0.394E+00    0.698E-01
DAV:   2    -0.242909817775E+04   -0.19723E-01   -0.22491E-01  1914   0.517E-01    0.395E-01
DAV:   3    -0.242909693301E+04    0.12447E-02   -0.53296E-03  2076   0.862E-02    0.266E-01
DAV:   4    -0.242909699260E+04   -0.59593E-04   -0.83658E-03  2364   0.864E-02    0.261E-01
DAV:   5    -0.242909622368E+04    0.76891E-03   -0.59653E-03  2274   0.722E-02    0.783E-02
DAV:   6    -0.242909625381E+04   -0.30131E-04   -0.10667E-03  2013   0.318E-02    0.538E-02
DAV:   7    -0.242909622631E+04    0.27502E-04   -0.19012E-04  2031   0.159E-02    0.329E-02
DAV:   8    -0.242909621780E+04    0.85083E-05   -0.76687E-05  1959   0.109E-02 
 304 F= -.24290962E+04 E0= -.24291773E+04  d E =-.514836E-02
 trial-energy change:   -0.005148  1 .order   -0.005218   -0.007152   -0.003284
 step:   0.5975(harm=  0.5260)  dis= 0.03850  next Energy= -2429.097931 (dE=-0.686E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242907552548E+04    0.20701E-01   -0.12891E+01  1704   0.433E+00    0.772E-01
DAV:   2    -0.242909949591E+04   -0.23970E-01   -0.27290E-01  1914   0.569E-01    0.433E-01
DAV:   3    -0.242909799675E+04    0.14992E-02   -0.61033E-03  2076   0.938E-02    0.287E-01
DAV:   4    -0.242909810924E+04   -0.11249E-03   -0.97396E-03  2346   0.962E-02    0.282E-01
DAV:   5    -0.242909719948E+04    0.90976E-03   -0.71022E-03  2256   0.779E-02    0.852E-02
DAV:   6    -0.242909723146E+04   -0.31978E-04   -0.12351E-03  2022   0.339E-02    0.588E-02
DAV:   7    -0.242909719972E+04    0.31741E-04   -0.22869E-04  2031   0.173E-02    0.366E-02
DAV:   8    -0.242909718876E+04    0.10964E-04   -0.93670E-05  2013   0.121E-02    0.202E-02
DAV:   9    -0.242909718355E+04    0.52089E-05   -0.28854E-05  1347   0.679E-03 
 305 F= -.24290972E+04 E0= -.24291783E+04  d E =-.611410E-02
 curvature: -16.62 expect dE=-0.733E+00 dE for cont linesearch -0.227E-03
 trial: gam= 1.50422 g(F)=  0.441E-01 g(S)=  0.000E+00 ort =-0.488E-02 (trialstep = 0.152E+00)
 search vector abs. value=  0.397E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242909064013E+04    0.65486E-02   -0.67549E+00  1704   0.313E+00    0.545E-01
DAV:   2    -0.242910316305E+04   -0.12523E-01   -0.14214E-01  1914   0.410E-01    0.318E-01
DAV:   3    -0.242910248592E+04    0.67713E-03   -0.44677E-03  2130   0.689E-02    0.228E-01
DAV:   4    -0.242910258165E+04   -0.95731E-04   -0.96011E-03  2490   0.679E-02    0.238E-01
DAV:   5    -0.242910200265E+04    0.57901E-03   -0.49027E-03  2274   0.603E-02    0.668E-02
DAV:   6    -0.242910202631E+04   -0.23661E-04   -0.69604E-04  2022   0.285E-02    0.398E-02
DAV:   7    -0.242910201161E+04    0.14699E-04   -0.10896E-04  1986   0.128E-02    0.249E-02
DAV:   8    -0.242910200702E+04    0.45899E-05   -0.45185E-05  1797   0.853E-03 
 306 F= -.24291020E+04 E0= -.24291835E+04  d E =-.482347E-02
 trial-energy change:   -0.004823  1 .order   -0.004822   -0.005595   -0.004048
 step:   0.5507(harm=  0.5507)  dis= 0.05511  next Energy= -2429.107302 (dE=-0.101E-01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242902772215E+04    0.74289E-01   -0.46228E+01  1704   0.820E+00    0.143E+00
DAV:   2    -0.242911396411E+04   -0.86242E-01   -0.97947E-01  1923   0.108E+00    0.832E-01
DAV:   3    -0.242910926386E+04    0.47003E-02   -0.32074E-02  2130   0.183E-01    0.603E-01
DAV:   4    -0.242910975010E+04   -0.48625E-03   -0.73525E-02  2490   0.177E-01    0.577E-01
DAV:   5    -0.242910592927E+04    0.38208E-02   -0.23614E-02  2193   0.151E-01    0.166E-01
DAV:   6    -0.242910610311E+04   -0.17384E-03   -0.43963E-03  2040   0.725E-02    0.113E-01
DAV:   7    -0.242910598531E+04    0.11779E-03   -0.92569E-04  2022   0.340E-02    0.646E-02
DAV:   8    -0.242910596529E+04    0.20027E-04   -0.28168E-04  2013   0.207E-02    0.359E-02
DAV:   9    -0.242910595340E+04    0.11882E-04   -0.74873E-05  1932   0.105E-02    0.200E-02
DAV:  10    -0.242910594761E+04    0.57898E-05   -0.37491E-05  1536   0.955E-03 
 307 F= -.24291059E+04 E0= -.24291887E+04  d E =-.876407E-02
 curvature: -29.73 expect dE=-0.191E+01 dE for cont linesearch -0.334E-03
 trial: gam= 1.32782 g(F)=  0.642E-01 g(S)=  0.000E+00 ort =-0.668E-02 (trialstep = 0.131E+00)
 search vector abs. value=  0.704E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242909734811E+04    0.86053E-02   -0.87952E+00  1704   0.358E+00    0.622E-01
DAV:   2    -0.242911357613E+04   -0.16228E-01   -0.18416E-01  1896   0.468E-01    0.356E-01
DAV:   3    -0.242911255872E+04    0.10174E-02   -0.32387E-03  2058   0.711E-02    0.228E-01
DAV:   4    -0.242911282751E+04   -0.26879E-03   -0.10229E-02  2265   0.879E-02    0.249E-01
DAV:   5    -0.242911208126E+04    0.74625E-03   -0.65432E-03  2319   0.599E-02    0.606E-02
DAV:   6    -0.242911213429E+04   -0.53031E-04   -0.47552E-04  1995   0.232E-02    0.403E-02
DAV:   7    -0.242911212264E+04    0.11659E-04   -0.12459E-04  2004   0.139E-02    0.236E-02
DAV:   8    -0.242911211871E+04    0.39267E-05   -0.36266E-05  1608   0.711E-03 
 308 F= -.24291121E+04 E0= -.24291951E+04  d E =-.617109E-02
 trial-energy change:   -0.006171  1 .order   -0.006188   -0.007226   -0.005150
 step:   0.4548(harm=  0.4548)  dis= 0.05989  next Energy= -2429.118522 (dE=-0.126E-01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242902640458E+04    0.85718E-01   -0.54078E+01  1704   0.887E+00    0.155E+00
DAV:   2    -0.242912717570E+04   -0.10077E+00   -0.11429E+00  1887   0.116E+00    0.883E-01
DAV:   3    -0.242912077408E+04    0.64016E-02   -0.18799E-02  2058   0.176E-01    0.560E-01
DAV:   4    -0.242911989894E+04    0.87514E-03   -0.35754E-02  2139   0.208E-01    0.390E-01
DAV:   5    -0.242911840065E+04    0.14983E-02   -0.24592E-02  2229   0.125E-01    0.178E-01
DAV:   6    -0.242911824733E+04    0.15333E-03   -0.29256E-03  2004   0.529E-02    0.100E-01
DAV:   7    -0.242911817244E+04    0.74887E-04   -0.87729E-04  2022   0.364E-02    0.580E-02
DAV:   8    -0.242911815345E+04    0.18989E-04   -0.25461E-04  2031   0.176E-02    0.317E-02
DAV:   9    -0.242911814832E+04    0.51342E-05   -0.11069E-04  1653   0.110E-02    0.241E-02
DAV:  10    -0.242911813996E+04    0.83529E-05   -0.51614E-05  1464   0.862E-03 
 309 F= -.24291181E+04 E0= -.24292012E+04  d E =-.121923E-01
 curvature: -28.96 expect dE=-0.171E+01 dE for cont linesearch -0.277E-04
 trial: gam= 0.70676 g(F)=  0.592E-01 g(S)=  0.000E+00 ort =-0.260E-02 (trialstep = 0.196E+00)
 search vector abs. value=  0.357E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242910977834E+04    0.83700E-02   -0.10064E+01  1704   0.383E+00    0.688E-01
DAV:   2    -0.242912850292E+04   -0.18725E-01   -0.21372E-01  1905   0.506E-01    0.388E-01
DAV:   3    -0.242912735862E+04    0.11443E-02   -0.69125E-03  2112   0.883E-02    0.272E-01
DAV:   4    -0.242912772138E+04   -0.36277E-03   -0.14294E-02  2463   0.923E-02    0.348E-01
DAV:   5    -0.242912652896E+04    0.11924E-02   -0.11582E-02  2274   0.823E-02    0.793E-02
DAV:   6    -0.242912663928E+04   -0.11033E-03   -0.11576E-03  1986   0.354E-02    0.552E-02
DAV:   7    -0.242912661197E+04    0.27314E-04   -0.18478E-04  2031   0.165E-02    0.340E-02
DAV:   8    -0.242912659981E+04    0.12161E-04   -0.83913E-05  2004   0.112E-02    0.181E-02
DAV:   9    -0.242912659387E+04    0.59344E-05   -0.22222E-05  1401   0.708E-03 
 310 F= -.24291266E+04 E0= -.24292086E+04  d E =-.845391E-02
 trial-energy change:   -0.008454  1 .order   -0.008422   -0.011215   -0.005628
 step:   0.3925(harm=  0.3925)  dis= 0.03495  next Energy= -2429.129397 (dE=-0.113E-01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242911252928E+04    0.14071E-01   -0.10217E+01  1704   0.386E+00    0.695E-01
DAV:   2    -0.242913157686E+04   -0.19048E-01   -0.21756E-01  1914   0.510E-01    0.390E-01
DAV:   3    -0.242913038205E+04    0.11948E-02   -0.64457E-03  2085   0.883E-02    0.269E-01
DAV:   4    -0.242913079710E+04   -0.41505E-03   -0.13908E-02  2481   0.948E-02    0.350E-01
DAV:   5    -0.242912956719E+04    0.12299E-02   -0.11871E-02  2292   0.827E-02    0.844E-02
DAV:   6    -0.242912967002E+04   -0.10283E-03   -0.11887E-03  2004   0.358E-02    0.568E-02
DAV:   7    -0.242912964051E+04    0.29507E-04   -0.18987E-04  2031   0.170E-02    0.351E-02
DAV:   8    -0.242912962584E+04    0.14671E-04   -0.87518E-05  2013   0.118E-02    0.185E-02
DAV:   9    -0.242912961819E+04    0.76578E-05   -0.23534E-05  1419   0.781E-03 
 311 F= -.24291296E+04 E0= -.24292103E+04  d E =-.114782E-01
 curvature: -12.22 expect dE=-0.356E+00 dE for cont linesearch -0.120E-04
 trial: gam= 0.48553 g(F)=  0.291E-01 g(S)=  0.000E+00 ort = 0.187E-02 (trialstep = 0.235E+00)
 search vector abs. value=  0.873E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242912920866E+04    0.41719E-03   -0.34495E+00  1704   0.225E+00    0.418E-01
DAV:   2    -0.242913569734E+04   -0.64887E-02   -0.74360E-02  1950   0.300E-01    0.234E-01
DAV:   3    -0.242913529179E+04    0.40555E-03   -0.21145E-03  2103   0.551E-02    0.162E-01
DAV:   4    -0.242913519602E+04    0.95779E-04   -0.19603E-03  2220   0.493E-02    0.127E-01
DAV:   5    -0.242913501361E+04    0.18241E-03   -0.13341E-03  2040   0.432E-02    0.435E-02
DAV:   6    -0.242913501868E+04   -0.50685E-05   -0.45473E-04  1977   0.194E-02    0.336E-02
DAV:   7    -0.242913500646E+04    0.12217E-04   -0.69380E-05  1698   0.963E-03    0.183E-02
DAV:   8    -0.242913500365E+04    0.28112E-05   -0.23413E-05  1374   0.658E-03 
 312 F= -.24291350E+04 E0= -.24292158E+04  d E =-.538546E-02
 trial-energy change:   -0.005385  1 .order   -0.005372   -0.007058   -0.003685
 step:   0.4915(harm=  0.4915)  dis= 0.02291  next Energy= -2429.137003 (dE=-0.738E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242913000995E+04    0.49965E-02   -0.41151E+00  1704   0.245E+00    0.457E-01
DAV:   2    -0.242913774938E+04   -0.77394E-02   -0.88799E-02  1950   0.327E-01    0.255E-01
DAV:   3    -0.242913726658E+04    0.48280E-03   -0.25205E-03  2103   0.604E-02    0.176E-01
DAV:   4    -0.242913717270E+04    0.93874E-04   -0.26065E-03  2193   0.550E-02    0.142E-01
DAV:   5    -0.242913695482E+04    0.21789E-03   -0.19811E-03  2067   0.492E-02    0.627E-02
DAV:   6    -0.242913693967E+04    0.15147E-04   -0.69474E-04  2031   0.226E-02    0.354E-02
DAV:   7    -0.242913692737E+04    0.12297E-04   -0.71666E-05  1860   0.111E-02    0.206E-02
DAV:   8    -0.242913692280E+04    0.45757E-05   -0.33452E-05  1662   0.799E-03 
 313 F= -.24291369E+04 E0= -.24292181E+04  d E =-.730461E-02
 curvature:  -7.14 expect dE=-0.170E+00 dE for cont linesearch -0.130E-05
 trial: gam= 0.93296 g(F)=  0.239E-01 g(S)=  0.000E+00 ort =-0.399E-03 (trialstep = 0.286E+00)
 search vector abs. value=  0.783E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242913468409E+04    0.22433E-02   -0.43864E+00  1704   0.253E+00    0.463E-01
DAV:   2    -0.242914282497E+04   -0.81409E-02   -0.93077E-02  1941   0.335E-01    0.260E-01
DAV:   3    -0.242914234027E+04    0.48470E-03   -0.24913E-03  2103   0.574E-02    0.176E-01
DAV:   4    -0.242914247760E+04   -0.13733E-03   -0.60595E-03  2418   0.591E-02    0.194E-01
DAV:   5    -0.242914206286E+04    0.41474E-03   -0.35701E-03  2283   0.481E-02    0.497E-02
DAV:   6    -0.242914208754E+04   -0.24678E-04   -0.45288E-04  2022   0.218E-02    0.346E-02
DAV:   7    -0.242914207550E+04    0.12044E-04   -0.79273E-05  1923   0.112E-02    0.206E-02
DAV:   8    -0.242914207190E+04    0.35946E-05   -0.25538E-05  1500   0.702E-03 
 314 F= -.24291421E+04 E0= -.24292237E+04  d E =-.514911E-02
 trial-energy change:   -0.005149  1 .order   -0.005194   -0.006723   -0.003665
 step:   0.7278(harm=  0.6292)  dis= 0.03497  next Energy= -2429.144734 (dE=-0.781E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242912631080E+04    0.15765E-01   -0.10437E+01  1704   0.390E+00    0.715E-01
DAV:   2    -0.242914567997E+04   -0.19369E-01   -0.22172E-01  1941   0.517E-01    0.402E-01
DAV:   3    -0.242914450507E+04    0.11749E-02   -0.59174E-03  2094   0.891E-02    0.271E-01
DAV:   4    -0.242914477420E+04   -0.26913E-03   -0.13748E-02  2391   0.904E-02    0.287E-01
DAV:   5    -0.242914383152E+04    0.94268E-03   -0.74765E-03  2256   0.731E-02    0.708E-02
DAV:   6    -0.242914389386E+04   -0.62342E-04   -0.99500E-04  2022   0.330E-02    0.541E-02
DAV:   7    -0.242914386428E+04    0.29581E-04   -0.19720E-04  2022   0.170E-02    0.319E-02
DAV:   8    -0.242914385674E+04    0.75460E-05   -0.63065E-05  1986   0.104E-02 
 315 F= -.24291439E+04 E0= -.24292262E+04  d E =-.693394E-02
 curvature:  -9.62 expect dE=-0.455E+00 dE for cont linesearch -0.208E-03
 trial: gam= 1.97297 g(F)=  0.473E-01 g(S)=  0.000E+00 ort =-0.412E-02 (trialstep = 0.952E-01)
 search vector abs. value=  0.308E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242914389976E+04   -0.35474E-04   -0.18933E+00  1704   0.166E+00    0.297E-01
DAV:   2    -0.242914743655E+04   -0.35368E-02   -0.39798E-02  1914   0.218E-01    0.168E-01
DAV:   3    -0.242914723132E+04    0.20523E-03   -0.67396E-04  2067   0.331E-02    0.106E-01
DAV:   4    -0.242914728159E+04   -0.50270E-04   -0.18570E-03  2220   0.400E-02    0.108E-01
DAV:   5    -0.242914715043E+04    0.13116E-03   -0.12869E-03  2301   0.258E-02    0.297E-02
DAV:   6    -0.242914715814E+04   -0.77084E-05   -0.91787E-05  1905   0.103E-02 
 316 F= -.24291472E+04 E0= -.24292294E+04  d E =-.330140E-02
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.003301  1 .order   -0.003329   -0.003729   -0.002930
 step:   0.3810(harm=  0.4445)  dis= 0.03524  next Energy= -2429.152557 (dE=-0.870E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242912393093E+04    0.23219E-01   -0.17027E+01  1704   0.499E+00    0.894E-01
DAV:   2    -0.242915558568E+04   -0.31655E-01   -0.35792E-01  1905   0.655E-01    0.503E-01
DAV:   3    -0.242915369663E+04    0.18890E-02   -0.61078E-03  2067   0.100E-01    0.319E-01
DAV:   4    -0.242915396961E+04   -0.27297E-03   -0.15743E-02  2184   0.122E-01    0.288E-01
DAV:   5    -0.242915297087E+04    0.99874E-03   -0.98191E-03  2265   0.768E-02    0.868E-02
DAV:   6    -0.242915300742E+04   -0.36549E-04   -0.73818E-04  1977   0.306E-02    0.602E-02
DAV:   7    -0.242915298302E+04    0.24393E-04   -0.23513E-04  2058   0.191E-02    0.374E-02
DAV:   8    -0.242915297035E+04    0.12672E-04   -0.89873E-05  2004   0.123E-02    0.182E-02
DAV:   9    -0.242915296822E+04    0.21288E-05   -0.32654E-05  1428   0.720E-03 
 317 F= -.24291530E+04 E0= -.24292349E+04  d E =-.911149E-02
 curvature: -16.90 expect dE=-0.735E+00 dE for cont linesearch -0.454E-03
 ZBRENT: extrapolating
 opt :   0.5009  next Energy= -2429.153513 (dE=-0.966E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242914838293E+04    0.45874E-02   -0.29997E+00  1704   0.209E+00    0.373E-01
DAV:   2    -0.242915393241E+04   -0.55495E-02   -0.62713E-02  1914   0.274E-01    0.212E-01
DAV:   3    -0.242915359181E+04    0.34060E-03   -0.10853E-03  2067   0.421E-02    0.135E-01
DAV:   4    -0.242915365504E+04   -0.63229E-04   -0.27931E-03  2220   0.502E-02    0.132E-01
DAV:   5    -0.242915345310E+04    0.20194E-03   -0.19661E-03  2301   0.330E-02    0.381E-02
DAV:   6    -0.242915346250E+04   -0.94037E-05   -0.15840E-04  1959   0.132E-02    0.259E-02
DAV:   7    -0.242915345681E+04    0.56854E-05   -0.41094E-05  1581   0.809E-03 
 318 F= -.24291535E+04 E0= -.24292351E+04  d E =-.960008E-02
 curvature: -20.31 expect dE=-0.117E+01 dE for cont linesearch -0.171E-04
 trial: gam= 0.75907 g(F)=  0.577E-01 g(S)=  0.000E+00 ort =-0.161E-02 (trialstep = 0.176E+00)
 search vector abs. value=  0.183E+01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242915465928E+04   -0.11968E-02   -0.38953E+00  1704   0.239E+00    0.460E-01
DAV:   2    -0.242916198449E+04   -0.73252E-02   -0.84458E-02  1968   0.321E-01    0.248E-01
DAV:   3    -0.242916149801E+04    0.48649E-03   -0.20000E-03  2103   0.583E-02    0.164E-01
DAV:   4    -0.242916151460E+04   -0.16596E-04   -0.23852E-03  2202   0.581E-02    0.148E-01
DAV:   5    -0.242916125772E+04    0.25688E-03   -0.22842E-03  2112   0.480E-02    0.621E-02
DAV:   6    -0.242916124199E+04    0.15725E-04   -0.66187E-04  2022   0.221E-02    0.369E-02
DAV:   7    -0.242916122980E+04    0.12197E-04   -0.84702E-05  1941   0.115E-02    0.222E-02
DAV:   8    -0.242916122455E+04    0.52462E-05   -0.32942E-05  1590   0.800E-03 
 319 F= -.24291612E+04 E0= -.24292422E+04  d E =-.776774E-02
 trial-energy change:   -0.007768  1 .order   -0.007804   -0.009954   -0.005653
 step:   0.4082(harm=  0.4082)  dis= 0.02662  next Energy= -2429.164975 (dE=-0.115E-01)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242915362264E+04    0.76072E-02   -0.67213E+00  1704   0.314E+00    0.603E-01
DAV:   2    -0.242916619158E+04   -0.12569E-01   -0.14538E-01  1968   0.421E-01    0.326E-01
DAV:   3    -0.242916531389E+04    0.87769E-03   -0.34519E-03  2103   0.764E-02    0.213E-01
DAV:   4    -0.242916530570E+04    0.81908E-05   -0.38533E-03  2193   0.763E-02    0.185E-01
DAV:   5    -0.242916488807E+04    0.41763E-03   -0.33501E-03  2121   0.612E-02    0.749E-02
DAV:   6    -0.242916486538E+04    0.22687E-04   -0.10373E-03  2004   0.283E-02    0.483E-02
DAV:   7    -0.242916484325E+04    0.22126E-04   -0.15538E-04  2040   0.150E-02    0.294E-02
DAV:   8    -0.242916483342E+04    0.98357E-05   -0.64851E-05  2004   0.106E-02 
 320 F= -.24291648E+04 E0= -.24292448E+04  d E =-.113766E-01
 curvature:  -6.62 expect dE=-0.177E+00 dE for cont linesearch -0.838E-06
 trial: gam= 0.51302 g(F)=  0.268E-01 g(S)=  0.000E+00 ort = 0.481E-03 (trialstep = 0.223E+00)
 search vector abs. value=  0.509E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242916685387E+04   -0.20106E-02   -0.16755E+00  1704   0.157E+00    0.305E-01
DAV:   2    -0.242917000446E+04   -0.31506E-02   -0.36290E-02  1959   0.210E-01    0.164E-01
DAV:   3    -0.242916979797E+04    0.20649E-03   -0.95448E-04  2085   0.368E-02    0.107E-01
DAV:   4    -0.242916984123E+04   -0.43262E-04   -0.19889E-03  2319   0.381E-02    0.111E-01
DAV:   5    -0.242916971556E+04    0.12566E-03   -0.14675E-03  2292   0.291E-02    0.381E-02
DAV:   6    -0.242916971633E+04   -0.76537E-06   -0.20402E-04  2013   0.131E-02    0.227E-02
DAV:   7    -0.242916971175E+04    0.45799E-05   -0.35291E-05  1446   0.760E-03 
 321 F= -.24291697E+04 E0= -.24292500E+04  d E =-.487833E-02
 trial-energy change:   -0.004878  1 .order   -0.004872   -0.006014   -0.003730
 step:   0.5865(harm=  0.5865)  dis= 0.02204  next Energy= -2429.172750 (dE=-0.792E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242916520301E+04    0.45133E-02   -0.44662E+00  1704   0.256E+00    0.499E-01
DAV:   2    -0.242917357495E+04   -0.83719E-02   -0.96818E-02  1959   0.343E-01    0.270E-01
DAV:   3    -0.242917301956E+04    0.55539E-03   -0.28859E-03  2094   0.628E-02    0.180E-01
DAV:   4    -0.242917305472E+04   -0.35162E-04   -0.48298E-03  2319   0.608E-02    0.171E-01
DAV:   5    -0.242917276021E+04    0.29451E-03   -0.33496E-03  2247   0.484E-02    0.614E-02
DAV:   6    -0.242917275851E+04    0.16969E-05   -0.62099E-04  2040   0.225E-02    0.394E-02
DAV:   7    -0.242917274315E+04    0.15366E-04   -0.10742E-04  1968   0.127E-02    0.230E-02
DAV:   8    -0.242917273953E+04    0.36179E-05   -0.44910E-05  1851   0.855E-03 
 322 F= -.24291727E+04 E0= -.24292538E+04  d E =-.790611E-02
 curvature:  -5.53 expect dE=-0.147E+00 dE for cont linesearch -0.533E-08
 trial: gam= 1.01887 g(F)=  0.266E-01 g(S)=  0.000E+00 ort =-0.222E-04 (trialstep = 0.271E+00)
 search vector abs. value=  0.555E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242917362773E+04   -0.88459E-03   -0.27092E+00  1704   0.199E+00    0.390E-01
DAV:   2    -0.242917864381E+04   -0.50161E-02   -0.58656E-02  1995   0.268E-01    0.209E-01
DAV:   3    -0.242917830322E+04    0.34059E-03   -0.16471E-03  2094   0.501E-02    0.135E-01
DAV:   4    -0.242917828024E+04    0.22977E-04   -0.16117E-03  2103   0.471E-02    0.105E-01
DAV:   5    -0.242917815939E+04    0.12085E-03   -0.10966E-03  2058   0.365E-02    0.454E-02
DAV:   6    -0.242917815183E+04    0.75571E-05   -0.40943E-04  2022   0.173E-02    0.321E-02
DAV:   7    -0.242917814301E+04    0.88228E-05   -0.78061E-05  1608   0.896E-03 
 323 F= -.24291781E+04 E0= -.24292595E+04  d E =-.540348E-02
 trial-energy change:   -0.005403  1 .order   -0.005382   -0.007201   -0.003563
 step:   0.5365(harm=  0.5365)  dis= 0.02134  next Energy= -2429.179867 (dE=-0.713E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242917554026E+04    0.26116E-02   -0.25995E+00  1704   0.195E+00    0.385E-01
DAV:   2    -0.242918039657E+04   -0.48563E-02   -0.56512E-02  1995   0.263E-01    0.205E-01
DAV:   3    -0.242918006945E+04    0.32712E-03   -0.15051E-03  2085   0.486E-02    0.132E-01
DAV:   4    -0.242918005259E+04    0.16858E-04   -0.17471E-03  2130   0.464E-02    0.102E-01
DAV:   5    -0.242917992342E+04    0.12917E-03   -0.10280E-03  2058   0.342E-02    0.320E-02
DAV:   6    -0.242917992310E+04    0.31950E-06   -0.17794E-04  2013   0.150E-02    0.256E-02
DAV:   7    -0.242917991764E+04    0.54631E-05   -0.49798E-05  1653   0.884E-03 
 324 F= -.24291799E+04 E0= -.24292615E+04  d E =-.717811E-02
 curvature:  -5.60 expect dE=-0.126E+00 dE for cont linesearch -0.944E-07
 trial: gam= 0.79834 g(F)=  0.225E-01 g(S)=  0.000E+00 ort = 0.967E-04 (trialstep = 0.324E+00)
 search vector abs. value=  0.376E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242918056167E+04   -0.63857E-03   -0.26574E+00  1704   0.197E+00    0.393E-01
DAV:   2    -0.242918561212E+04   -0.50505E-02   -0.58930E-02  1995   0.268E-01    0.207E-01
DAV:   3    -0.242918524206E+04    0.37006E-03   -0.14603E-03  2076   0.488E-02    0.130E-01
DAV:   4    -0.242918517001E+04    0.72056E-04   -0.16099E-03  2040   0.454E-02    0.790E-02
DAV:   5    -0.242918512640E+04    0.43611E-04   -0.12737E-03  2130   0.314E-02    0.514E-02
DAV:   6    -0.242918510254E+04    0.23853E-04   -0.33868E-04  2085   0.155E-02    0.281E-02
DAV:   7    -0.242918509671E+04    0.58370E-05   -0.65218E-05  1689   0.912E-03 
 325 F= -.24291851E+04 E0= -.24292661E+04  d E =-.517907E-02
 trial-energy change:   -0.005179  1 .order   -0.005190   -0.007310   -0.003070
 step:   0.5588(harm=  0.5588)  dis= 0.01665  next Energy= -2429.186219 (dE=-0.630E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242918378776E+04    0.13148E-02   -0.13933E+00  1704   0.143E+00    0.287E-01
DAV:   2    -0.242918645193E+04   -0.26642E-02   -0.31088E-02  1995   0.195E-01    0.152E-01
DAV:   3    -0.242918626921E+04    0.18272E-03   -0.11309E-03  2076   0.379E-02    0.103E-01
DAV:   4    -0.242918629892E+04   -0.29715E-04   -0.21436E-03  2391   0.363E-02    0.118E-01
DAV:   5    -0.242918617270E+04    0.12622E-03   -0.17487E-03  2310   0.304E-02    0.431E-02
DAV:   6    -0.242918616610E+04    0.66040E-05   -0.26916E-04  2040   0.154E-02    0.217E-02
DAV:   7    -0.242918616202E+04    0.40778E-05   -0.47856E-05  1599   0.807E-03 
 326 F= -.24291862E+04 E0= -.24292665E+04  d E =-.624438E-02
 curvature:  -4.66 expect dE=-0.105E+00 dE for cont linesearch -0.428E-06
 trial: gam= 1.01862 g(F)=  0.224E-01 g(S)=  0.000E+00 ort =-0.186E-03 (trialstep = 0.338E+00)
 search vector abs. value=  0.412E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242918642394E+04   -0.25784E-03   -0.30561E+00  1704   0.212E+00    0.406E-01
DAV:   2    -0.242919227462E+04   -0.58507E-02   -0.66918E-02  1986   0.284E-01    0.224E-01
DAV:   3    -0.242919192003E+04    0.35459E-03   -0.21641E-03  2103   0.524E-02    0.151E-01
DAV:   4    -0.242919191179E+04    0.82436E-05   -0.31033E-03  2256   0.493E-02    0.132E-01
DAV:   5    -0.242919178448E+04    0.12731E-03   -0.26719E-03  2238   0.420E-02    0.702E-02
DAV:   6    -0.242919174902E+04    0.35460E-04   -0.62687E-04  2058   0.209E-02    0.315E-02
DAV:   7    -0.242919174294E+04    0.60794E-05   -0.75559E-05  1869   0.107E-02 
 327 F= -.24291917E+04 E0= -.24292721E+04  d E =-.558092E-02
 trial-energy change:   -0.005581  1 .order   -0.005562   -0.007532   -0.003593
 step:   0.6472(harm=  0.6472)  dis= 0.02283  next Energy= -2429.193363 (dE=-0.720E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242918886657E+04    0.28825E-02   -0.25410E+00  1704   0.193E+00    0.373E-01
DAV:   2    -0.242919377493E+04   -0.49084E-02   -0.55861E-02  1986   0.260E-01    0.205E-01
DAV:   3    -0.242919348129E+04    0.29364E-03   -0.16006E-03  2103   0.479E-02    0.136E-01
DAV:   4    -0.242919345460E+04    0.26688E-04   -0.18180E-03  2157   0.445E-02    0.107E-01
DAV:   5    -0.242919335267E+04    0.10193E-03   -0.13649E-03  2112   0.357E-02    0.442E-02
DAV:   6    -0.242919334605E+04    0.66241E-05   -0.33893E-04  2013   0.163E-02    0.300E-02
DAV:   7    -0.242919333809E+04    0.79575E-05   -0.61536E-05  1617   0.911E-03 
 328 F= -.24291933E+04 E0= -.24292738E+04  d E =-.717607E-02
 curvature:  -6.00 expect dE=-0.152E+00 dE for cont linesearch -0.261E-05
 trial: gam= 1.11948 g(F)=  0.254E-01 g(S)=  0.000E+00 ort =-0.424E-03 (trialstep = 0.305E+00)
 search vector abs. value=  0.541E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242919291295E+04    0.43309E-03   -0.33453E+00  1704   0.221E+00    0.433E-01
DAV:   2    -0.242919929139E+04   -0.63784E-02   -0.73208E-02  1986   0.299E-01    0.229E-01
DAV:   3    -0.242919885725E+04    0.43414E-03   -0.13808E-03  2085   0.508E-02    0.142E-01
DAV:   4    -0.242919882545E+04    0.31795E-04   -0.24403E-03  2112   0.594E-02    0.103E-01
DAV:   5    -0.242919873225E+04    0.93201E-04   -0.19433E-03  2238   0.348E-02    0.537E-02
DAV:   6    -0.242919871640E+04    0.15854E-04   -0.24032E-04  2040   0.146E-02    0.333E-02
DAV:   7    -0.242919870874E+04    0.76582E-05   -0.70153E-05  1878   0.101E-02 
 329 F= -.24291987E+04 E0= -.24292798E+04  d E =-.537065E-02
 trial-energy change:   -0.005371  1 .order   -0.005330   -0.007607   -0.003053
 step:   0.4929(harm=  0.5092)  dis= 0.01953  next Energy= -2429.199660 (dE=-0.632E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242919749915E+04    0.12172E-02   -0.12724E+00  1704   0.137E+00    0.269E-01
DAV:   2    -0.242919994742E+04   -0.24483E-02   -0.28029E-02  1986   0.185E-01    0.141E-01
DAV:   3    -0.242919978395E+04    0.16347E-03   -0.56861E-04  2094   0.323E-02    0.891E-02
DAV:   4    -0.242919981097E+04   -0.27019E-04   -0.10626E-03  2184   0.374E-02    0.826E-02
DAV:   5    -0.242919972518E+04    0.85789E-04   -0.89231E-04  2202   0.255E-02    0.330E-02
DAV:   6    -0.242919972174E+04    0.34360E-05   -0.13700E-04  1941   0.107E-02    0.224E-02
DAV:   7    -0.242919971702E+04    0.47217E-05   -0.29352E-05  1239   0.672E-03 
 330 F= -.24291997E+04 E0= -.24292813E+04  d E =-.637893E-02
 curvature:  -5.49 expect dE=-0.986E-01 dE for cont linesearch -0.484E-05
 trial: gam= 0.60474 g(F)=  0.180E-01 g(S)=  0.000E+00 ort = 0.691E-03 (trialstep = 0.343E+00)
 search vector abs. value=  0.217E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242920050679E+04   -0.78505E-03   -0.18780E+00  1704   0.166E+00    0.334E-01
DAV:   2    -0.242920427893E+04   -0.37721E-02   -0.43662E-02  2022   0.230E-01    0.178E-01
DAV:   3    -0.242920404992E+04    0.22901E-03   -0.21297E-03  2103   0.477E-02    0.132E-01
DAV:   4    -0.242920400317E+04    0.46747E-04   -0.27869E-03  2364   0.418E-02    0.121E-01
DAV:   5    -0.242920388259E+04    0.12058E-03   -0.18799E-03  2193   0.369E-02    0.545E-02
DAV:   6    -0.242920386100E+04    0.21592E-04   -0.47788E-04  2058   0.189E-02    0.247E-02
DAV:   7    -0.242920385713E+04    0.38654E-05   -0.57411E-05  1878   0.988E-03 
 331 F= -.24292039E+04 E0= -.24292852E+04  d E =-.414011E-02
 trial-energy change:   -0.004140  1 .order   -0.004138   -0.006296   -0.001980
 step:   0.4997(harm=  0.4997)  dis= 0.00944  next Energy= -2429.204309 (dE=-0.459E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242920358462E+04    0.27637E-03   -0.39541E-01  1716   0.760E-01    0.156E-01
DAV:   2    -0.242920439225E+04   -0.80762E-03   -0.92677E-03  2022   0.106E-01    0.812E-02
DAV:   3    -0.242920434195E+04    0.50295E-04   -0.36639E-04  2103   0.215E-02    0.578E-02
DAV:   4    -0.242920433834E+04    0.36138E-05   -0.54241E-04  2256   0.196E-02    0.556E-02
DAV:   5    -0.242920430796E+04    0.30381E-04   -0.39774E-04  2157   0.174E-02    0.250E-02
DAV:   6    -0.242920430364E+04    0.43180E-05   -0.10075E-04  1725   0.883E-03    0.119E-02
DAV:   7    -0.242920430213E+04    0.15096E-05   -0.11738E-05  1113   0.495E-03 
 332 F= -.24292043E+04 E0= -.24292854E+04  d E =-.458511E-02
 curvature:  -2.95 expect dE=-0.409E-01 dE for cont linesearch -0.971E-10
 trial: gam= 0.83088 g(F)=  0.139E-01 g(S)=  0.000E+00 ort =-0.267E-05 (trialstep = 0.374E+00)
 search vector abs. value=  0.164E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242920528662E+04   -0.98298E-03   -0.16076E+00  1704   0.153E+00    0.308E-01
DAV:   2    -0.242920848521E+04   -0.31986E-02   -0.37273E-02  1995   0.213E-01    0.173E-01
DAV:   3    -0.242920828740E+04    0.19780E-03   -0.23397E-03  2112   0.480E-02    0.127E-01
DAV:   4    -0.242920813866E+04    0.14874E-03   -0.13002E-03  2121   0.340E-02    0.798E-02
DAV:   5    -0.242920811335E+04    0.25309E-04   -0.82687E-04  2040   0.310E-02    0.420E-02
DAV:   6    -0.242920810254E+04    0.10812E-04   -0.29719E-04  2022   0.150E-02    0.241E-02
DAV:   7    -0.242920809676E+04    0.57819E-05   -0.41879E-05  1446   0.806E-03 
 333 F= -.24292081E+04 E0= -.24292890E+04  d E =-.379463E-02
 trial-energy change:   -0.003795  1 .order   -0.003797   -0.005187   -0.002407
 step:   0.6978(harm=  0.6978)  dis= 0.01361  next Energy= -2429.209142 (dE=-0.484E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242920699017E+04    0.11124E-02   -0.12060E+00  1704   0.133E+00    0.268E-01
DAV:   2    -0.242920941829E+04   -0.24281E-02   -0.28127E-02  1995   0.185E-01    0.150E-01
DAV:   3    -0.242920926951E+04    0.14878E-03   -0.16724E-03  2112   0.415E-02    0.109E-01
DAV:   4    -0.242920916064E+04    0.10888E-03   -0.91193E-04  2112   0.297E-02    0.678E-02
DAV:   5    -0.242920913304E+04    0.27597E-04   -0.47935E-04  2031   0.261E-02    0.225E-02
DAV:   6    -0.242920913363E+04   -0.58956E-06   -0.12499E-04  1995   0.118E-02    0.196E-02
DAV:   7    -0.242920912984E+04    0.37916E-05   -0.33956E-05  1149   0.667E-03 
 334 F= -.24292091E+04 E0= -.24292898E+04  d E =-.482771E-02
 curvature:  -4.11 expect dE=-0.754E-01 dE for cont linesearch -0.144E-06
 trial: gam= 1.30676 g(F)=  0.183E-01 g(S)=  0.000E+00 ort =-0.756E-04 (trialstep = 0.241E+00)
 search vector abs. value=  0.297E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242921045210E+04   -0.13185E-02   -0.12413E+00  1704   0.135E+00    0.266E-01
DAV:   2    -0.242921289947E+04   -0.24474E-02   -0.28286E-02  1995   0.184E-01    0.144E-01
DAV:   3    -0.242921277733E+04    0.12214E-03   -0.17671E-03  2184   0.386E-02    0.114E-01
DAV:   4    -0.242921272566E+04    0.51674E-04   -0.21618E-03  2319   0.321E-02    0.939E-02
DAV:   5    -0.242921266331E+04    0.62352E-04   -0.90614E-04  2094   0.290E-02    0.357E-02
DAV:   6    -0.242921265461E+04    0.86973E-05   -0.22122E-04  2031   0.147E-02    0.199E-02
DAV:   7    -0.242921265068E+04    0.39281E-05   -0.26612E-05  1428   0.731E-03 
 335 F= -.24292127E+04 E0= -.24292938E+04  d E =-.352084E-02
 trial-energy change:   -0.003521  1 .order   -0.003519   -0.004401   -0.002637
 step:   0.6020(harm=  0.6020)  dis= 0.01714  next Energy= -2429.214620 (dE=-0.549E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242920971461E+04    0.29400E-02   -0.27739E+00  1704   0.202E+00    0.400E-01
DAV:   2    -0.242921518172E+04   -0.54671E-02   -0.63553E-02  1995   0.276E-01    0.218E-01
DAV:   3    -0.242921492757E+04    0.25415E-03   -0.47541E-03  2220   0.606E-02    0.182E-01
DAV:   4    -0.242921474127E+04    0.18631E-03   -0.50687E-03  2292   0.484E-02    0.136E-01
DAV:   5    -0.242921462497E+04    0.11630E-03   -0.18914E-03  2076   0.442E-02    0.569E-02
DAV:   6    -0.242921459481E+04    0.30161E-04   -0.53868E-04  2076   0.232E-02    0.300E-02
DAV:   7    -0.242921458605E+04    0.87588E-05   -0.68172E-05  1950   0.114E-02 
 336 F= -.24292146E+04 E0= -.24292964E+04  d E =-.545621E-02
 curvature:  -4.91 expect dE=-0.820E-01 dE for cont linesearch -0.640E-07
 trial: gam= 0.88572 g(F)=  0.167E-01 g(S)=  0.000E+00 ort =-0.623E-04 (trialstep = 0.313E+00)
 search vector abs. value=  0.250E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242921469270E+04   -0.97895E-04   -0.19420E+00  1704   0.168E+00    0.325E-01
DAV:   2    -0.242921857927E+04   -0.38866E-02   -0.44662E-02  1995   0.231E-01    0.173E-01
DAV:   3    -0.242921832077E+04    0.25850E-03   -0.12129E-03  2085   0.408E-02    0.115E-01
DAV:   4    -0.242921833939E+04   -0.18619E-04   -0.22651E-03  2283   0.391E-02    0.117E-01
DAV:   5    -0.242921822673E+04    0.11266E-03   -0.19879E-03  2247   0.320E-02    0.522E-02
DAV:   6    -0.242921821077E+04    0.15961E-04   -0.28962E-04  2013   0.158E-02    0.245E-02
DAV:   7    -0.242921820688E+04    0.38892E-05   -0.42719E-05  1608   0.851E-03 
 337 F= -.24292182E+04 E0= -.24293001E+04  d E =-.362083E-02
 trial-energy change:   -0.003621  1 .order   -0.003635   -0.005221   -0.002048
 step:   0.5157(harm=  0.5157)  dis= 0.01049  next Energy= -2429.218882 (dE=-0.430E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242921741359E+04    0.79718E-03   -0.80929E-01  1704   0.108E+00    0.211E-01
DAV:   2    -0.242921904501E+04   -0.16314E-02   -0.18682E-02  1995   0.149E-01    0.112E-01
DAV:   3    -0.242921893898E+04    0.10603E-03   -0.48310E-04  2103   0.264E-02    0.737E-02
DAV:   4    -0.242921893802E+04    0.96197E-06   -0.76798E-04  2238   0.247E-02    0.671E-02
DAV:   5    -0.242921889685E+04    0.41174E-04   -0.61980E-04  2211   0.198E-02    0.290E-02
DAV:   6    -0.242921889315E+04    0.36926E-05   -0.11067E-04  1743   0.947E-03    0.162E-02
DAV:   7    -0.242921889095E+04    0.22078E-05   -0.17157E-05  1122   0.540E-03 
 338 F= -.24292189E+04 E0= -.24293007E+04  d E =-.430489E-02
 curvature:  -3.87 expect dE=-0.557E-01 dE for cont linesearch -0.864E-07
 trial: gam= 0.83371 g(F)=  0.144E-01 g(S)=  0.000E+00 ort = 0.747E-04 (trialstep = 0.354E+00)
 search vector abs. value=  0.188E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242921929408E+04   -0.40093E-03   -0.18629E+00  1704   0.165E+00    0.327E-01
DAV:   2    -0.242922295856E+04   -0.36645E-02   -0.42861E-02  1986   0.227E-01    0.177E-01
DAV:   3    -0.242922280339E+04    0.15517E-03   -0.31770E-03  2193   0.513E-02    0.147E-01
DAV:   4    -0.242922263933E+04    0.16406E-03   -0.27223E-03  2265   0.405E-02    0.108E-01
DAV:   5    -0.242922256053E+04    0.78797E-04   -0.14395E-03  2076   0.367E-02    0.472E-02
DAV:   6    -0.242922254520E+04    0.15331E-04   -0.40078E-04  2076   0.185E-02    0.244E-02
DAV:   7    -0.242922253956E+04    0.56400E-05   -0.48214E-05  1761   0.911E-03 
 339 F= -.24292225E+04 E0= -.24293038E+04  d E =-.364862E-02
 trial-energy change:   -0.003649  1 .order   -0.003660   -0.005116   -0.002204
 step:   0.6217(harm=  0.6217)  dis= 0.01113  next Energy= -2429.223385 (dE=-0.449E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242922147893E+04    0.10663E-02   -0.10676E+00  1704   0.125E+00    0.250E-01
DAV:   2    -0.242922359938E+04   -0.21205E-02   -0.24714E-02  1986   0.173E-01    0.134E-01
DAV:   3    -0.242922351231E+04    0.87070E-04   -0.18259E-03  2184   0.392E-02    0.112E-01
DAV:   4    -0.242922341422E+04    0.98096E-04   -0.15772E-03  2265   0.310E-02    0.811E-02
DAV:   5    -0.242922336833E+04    0.45888E-04   -0.83143E-04  2085   0.285E-02    0.376E-02
DAV:   6    -0.242922335721E+04    0.11123E-04   -0.24924E-04  2067   0.145E-02    0.190E-02
DAV:   7    -0.242922335318E+04    0.40278E-05   -0.27751E-05  1392   0.731E-03 
 340 F= -.24292234E+04 E0= -.24293041E+04  d E =-.446223E-02
 curvature:  -4.05 expect dE=-0.609E-01 dE for cont linesearch -0.268E-07
 trial: gam= 1.05090 g(F)=  0.150E-01 g(S)=  0.000E+00 ort =-0.353E-04 (trialstep = 0.344E+00)
 search vector abs. value=  0.223E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242922335876E+04   -0.15507E-05   -0.21435E+00  1704   0.177E+00    0.341E-01
DAV:   2    -0.242922751714E+04   -0.41584E-02   -0.48130E-02  1977   0.239E-01    0.178E-01
DAV:   3    -0.242922723284E+04    0.28430E-03   -0.10693E-03  2076   0.416E-02    0.114E-01
DAV:   4    -0.242922717776E+04    0.55082E-04   -0.12068E-03  2067   0.409E-02    0.710E-02
DAV:   5    -0.242922712288E+04    0.54875E-04   -0.74596E-04  2067   0.284E-02    0.292E-02
DAV:   6    -0.242922711884E+04    0.40445E-05   -0.12079E-04  1986   0.118E-02    0.229E-02
DAV:   7    -0.242922711480E+04    0.40425E-05   -0.38454E-05  1392   0.723E-03 
 341 F= -.24292271E+04 E0= -.24293081E+04  d E =-.376162E-02
 trial-energy change:   -0.003762  1 .order   -0.003763   -0.005165   -0.002362
 step:   0.6340(harm=  0.6340)  dis= 0.01300  next Energy= -2429.228111 (dE=-0.476E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242922542033E+04    0.16985E-02   -0.15207E+00  1704   0.149E+00    0.290E-01
DAV:   2    -0.242922838063E+04   -0.29603E-02   -0.34251E-02  1977   0.202E-01    0.150E-01
DAV:   3    -0.242922818671E+04    0.19392E-03   -0.89540E-04  2085   0.361E-02    0.983E-02
DAV:   4    -0.242922818484E+04    0.18692E-05   -0.14665E-03  2211   0.354E-02    0.911E-02
DAV:   5    -0.242922810911E+04    0.75734E-04   -0.12955E-03  2229   0.286E-02    0.441E-02
DAV:   6    -0.242922809471E+04    0.14401E-04   -0.25299E-04  1995   0.140E-02    0.215E-02
DAV:   7    -0.242922809108E+04    0.36260E-05   -0.35108E-05  1446   0.725E-03 
 342 F= -.24292281E+04 E0= -.24293095E+04  d E =-.473790E-02
 curvature:  -4.71 expect dE=-0.770E-01 dE for cont linesearch -0.986E-06
 trial: gam= 1.09415 g(F)=  0.164E-01 g(S)=  0.000E+00 ort =-0.216E-03 (trialstep = 0.317E+00)
 search vector abs. value=  0.283E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242922760409E+04    0.49062E-03   -0.24774E+00  1704   0.189E+00    0.359E-01
DAV:   2    -0.242923237082E+04   -0.47667E-02   -0.56000E-02  1995   0.258E-01    0.196E-01
DAV:   3    -0.242923204618E+04    0.32464E-03   -0.21122E-03  2085   0.492E-02    0.133E-01
DAV:   4    -0.242923197490E+04    0.71278E-04   -0.18786E-03  2139   0.420E-02    0.111E-01
DAV:   5    -0.242923188453E+04    0.90377E-04   -0.19269E-03  2166   0.387E-02    0.692E-02
DAV:   6    -0.242923184758E+04    0.36949E-04   -0.74077E-04  2103   0.204E-02    0.298E-02
DAV:   7    -0.242923184242E+04    0.51557E-05   -0.79634E-05  1725   0.939E-03 
 343 F= -.24292318E+04 E0= -.24293135E+04  d E =-.375134E-02
 trial-energy change:   -0.003751  1 .order   -0.003725   -0.005113   -0.002338
 step:   0.5841(harm=  0.5841)  dis= 0.01137  next Energy= -2429.232802 (dE=-0.471E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242922980242E+04    0.20452E-02   -0.17597E+00  1704   0.160E+00    0.304E-01
DAV:   2    -0.242923322029E+04   -0.34179E-02   -0.39982E-02  1995   0.218E-01    0.165E-01
DAV:   3    -0.242923299185E+04    0.22844E-03   -0.14243E-03  2085   0.413E-02    0.111E-01
DAV:   4    -0.242923294858E+04    0.43268E-04   -0.13201E-03  2148   0.356E-02    0.935E-02
DAV:   5    -0.242923288323E+04    0.65350E-04   -0.13651E-03  2175   0.327E-02    0.580E-02
DAV:   6    -0.242923285690E+04    0.26334E-04   -0.50987E-04  2103   0.171E-02    0.250E-02
DAV:   7    -0.242923285325E+04    0.36452E-05   -0.54433E-05  1536   0.796E-03 
 344 F= -.24292329E+04 E0= -.24293148E+04  d E =-.476217E-02
 curvature:  -5.12 expect dE=-0.862E-01 dE for cont linesearch -0.392E-07
 trial: gam= 0.99726 g(F)=  0.168E-01 g(S)=  0.000E+00 ort = 0.465E-04 (trialstep = 0.351E+00)
 search vector abs. value=  0.298E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242923182002E+04    0.10369E-02   -0.31103E+00  1704   0.213E+00    0.398E-01
DAV:   2    -0.242923778567E+04   -0.59657E-02   -0.69519E-02  1959   0.289E-01    0.216E-01
DAV:   3    -0.242923737593E+04    0.40974E-03   -0.19122E-03  2094   0.520E-02    0.143E-01
DAV:   4    -0.242923735756E+04    0.18367E-04   -0.30732E-03  2256   0.488E-02    0.133E-01
DAV:   5    -0.242923719157E+04    0.16599E-03   -0.25554E-03  2274   0.411E-02    0.608E-02
DAV:   6    -0.242923717049E+04    0.21087E-04   -0.47289E-04  2022   0.199E-02    0.309E-02
DAV:   7    -0.242923716276E+04    0.77261E-05   -0.70578E-05  1878   0.108E-02 
 345 F= -.24292372E+04 E0= -.24293188E+04  d E =-.430951E-02
 trial-energy change:   -0.004310  1 .order   -0.004304   -0.005932   -0.002677
 step:   0.6402(harm=  0.6402)  dis= 0.01248  next Energy= -2429.238258 (dE=-0.541E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242923461348E+04    0.25570E-02   -0.21044E+00  1704   0.175E+00    0.329E-01
DAV:   2    -0.242923866321E+04   -0.40497E-02   -0.47147E-02  1959   0.238E-01    0.177E-01
DAV:   3    -0.242923838402E+04    0.27919E-03   -0.12948E-03  2094   0.435E-02    0.117E-01
DAV:   4    -0.242923836398E+04    0.20042E-04   -0.20275E-03  2247   0.404E-02    0.108E-01
DAV:   5    -0.242923825066E+04    0.11332E-03   -0.17095E-03  2238   0.343E-02    0.504E-02
DAV:   6    -0.242923823528E+04    0.15380E-04   -0.32789E-04  2031   0.167E-02    0.262E-02
DAV:   7    -0.242923822876E+04    0.65194E-05   -0.48505E-05  1707   0.918E-03 
 346 F= -.24292382E+04 E0= -.24293194E+04  d E =-.537551E-02
 curvature:  -5.65 expect dE=-0.970E-01 dE for cont linesearch -0.377E-06
 trial: gam= 1.04009 g(F)=  0.172E-01 g(S)=  0.000E+00 ort =-0.141E-03 (trialstep = 0.359E+00)
 search vector abs. value=  0.339E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242923610313E+04    0.21321E-02   -0.36686E+00  1704   0.231E+00    0.424E-01
DAV:   2    -0.242924325089E+04   -0.71478E-02   -0.82836E-02  1959   0.312E-01    0.243E-01
DAV:   3    -0.242924287976E+04    0.37113E-03   -0.52204E-03  2193   0.619E-02    0.192E-01
DAV:   4    -0.242924268214E+04    0.19762E-03   -0.52272E-03  2310   0.478E-02    0.146E-01
DAV:   5    -0.242924259118E+04    0.90962E-04   -0.25934E-03  2139   0.486E-02    0.843E-02
DAV:   6    -0.242924250223E+04    0.88952E-04   -0.75962E-04  2103   0.272E-02    0.295E-02
DAV:   7    -0.242924249790E+04    0.43286E-05   -0.80434E-05  1959   0.118E-02 
 347 F= -.24292425E+04 E0= -.24293237E+04  d E =-.426914E-02
 trial-energy change:   -0.004269  1 .order   -0.004279   -0.006119   -0.002439
 step:   0.5976(harm=  0.5976)  dis= 0.01292  next Energy= -2429.243317 (dE=-0.509E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242924037895E+04    0.21233E-02   -0.16128E+00  1704   0.153E+00    0.284E-01
DAV:   2    -0.242924355668E+04   -0.31777E-02   -0.36657E-02  1959   0.208E-01    0.161E-01
DAV:   3    -0.242924340427E+04    0.15241E-03   -0.23682E-03  2202   0.412E-02    0.128E-01
DAV:   4    -0.242924331599E+04    0.88281E-04   -0.23403E-03  2319   0.319E-02    0.975E-02
DAV:   5    -0.242924327579E+04    0.40198E-04   -0.11071E-03  2112   0.322E-02    0.546E-02
DAV:   6    -0.242924323848E+04    0.37308E-04   -0.31947E-04  2094   0.179E-02    0.198E-02
DAV:   7    -0.242924323592E+04    0.25583E-05   -0.33254E-05  1563   0.792E-03 
 348 F= -.24292432E+04 E0= -.24293246E+04  d E =-.500716E-02
 curvature:  -5.95 expect dE=-0.113E+00 dE for cont linesearch -0.275E-05
 trial: gam= 1.09461 g(F)=  0.189E-01 g(S)=  0.000E+00 ort =-0.396E-03 (trialstep = 0.325E+00)
 search vector abs. value=  0.425E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242924061789E+04    0.26206E-02   -0.40273E+00  1704   0.242E+00    0.444E-01
DAV:   2    -0.242924839715E+04   -0.77793E-02   -0.89929E-02  1950   0.327E-01    0.245E-01
DAV:   3    -0.242924796797E+04    0.42918E-03   -0.45886E-03  2148   0.640E-02    0.195E-01
DAV:   4    -0.242924781882E+04    0.14915E-03   -0.60816E-03  2355   0.523E-02    0.163E-01
DAV:   5    -0.242924757248E+04    0.24634E-03   -0.23943E-03  2076   0.503E-02    0.518E-02
DAV:   6    -0.242924756784E+04    0.46336E-05   -0.59403E-04  2049   0.250E-02    0.334E-02
DAV:   7    -0.242924755741E+04    0.10437E-04   -0.72666E-05  1959   0.112E-02    0.218E-02
DAV:   8    -0.242924755297E+04    0.44378E-05   -0.38817E-05  1797   0.830E-03 
 349 F= -.24292476E+04 E0= -.24293294E+04  d E =-.431705E-02
 trial-energy change:   -0.004317  1 .order   -0.004388   -0.006019   -0.002757
 step:   0.7098(harm=  0.6002)  dis= 0.01422  next Energy= -2429.249066 (dE=-0.583E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242923858689E+04    0.89705E-02   -0.56297E+00  1704   0.286E+00    0.524E-01
DAV:   2    -0.242924944754E+04   -0.10861E-01   -0.12559E-01  1959   0.387E-01    0.290E-01
DAV:   3    -0.242924883891E+04    0.60863E-03   -0.63684E-03  2139   0.760E-02    0.231E-01
DAV:   4    -0.242924862680E+04    0.21211E-03   -0.85205E-03  2337   0.620E-02    0.193E-01
DAV:   5    -0.242924827479E+04    0.35201E-03   -0.32889E-03  2085   0.595E-02    0.613E-02
DAV:   6    -0.242924826813E+04    0.66569E-05   -0.82873E-04  2049   0.299E-02    0.391E-02
DAV:   7    -0.242924825420E+04    0.13938E-04   -0.10300E-04  2022   0.134E-02    0.257E-02
DAV:   8    -0.242924824819E+04    0.60017E-05   -0.53645E-05  1932   0.966E-03 
 350 F= -.24292482E+04 E0= -.24293307E+04  d E =-.501227E-02
 curvature:  -5.79 expect dE=-0.152E+00 dE for cont linesearch -0.211E-03
 ZBRENT: interpolating
 opt :   0.5879  next Energy= -2429.248488 (dE=-0.525E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242924760368E+04    0.65052E-03   -0.56548E-01  1704   0.907E-01    0.164E-01
DAV:   2    -0.242924866555E+04   -0.10619E-02   -0.12466E-02  1959   0.122E-01    0.929E-02
DAV:   3    -0.242924860344E+04    0.62104E-04   -0.72643E-04  2175   0.240E-02    0.738E-02
DAV:   4    -0.242924857586E+04    0.27581E-04   -0.78369E-04  2283   0.192E-02    0.615E-02
DAV:   5    -0.242924854278E+04    0.33079E-04   -0.36702E-04  2049   0.192E-02    0.202E-02
DAV:   6    -0.242924854223E+04    0.55766E-06   -0.86646E-05  1833   0.929E-03 
 351 F= -.24292485E+04 E0= -.24293309E+04  d E =-.530630E-02
 curvature:  -6.58 expect dE=-0.118E+00 dE for cont linesearch -0.144E-05
 trial: gam= 0.91593 g(F)=  0.180E-01 g(S)=  0.000E+00 ort =-0.305E-03 (trialstep = 0.378E+00)
 search vector abs. value=  0.374E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242924487984E+04    0.36629E-02   -0.48097E+00  1704   0.265E+00    0.467E-01
DAV:   2    -0.242925403139E+04   -0.91516E-02   -0.10520E-01  1941   0.355E-01    0.259E-01
DAV:   3    -0.242925333538E+04    0.69602E-03   -0.18207E-03  2085   0.569E-02    0.165E-01
DAV:   4    -0.242925317220E+04    0.16318E-03   -0.30029E-03  2076   0.660E-02    0.106E-01
DAV:   5    -0.242925305929E+04    0.11291E-03   -0.20272E-03  2202   0.385E-02    0.506E-02
DAV:   6    -0.242925304971E+04    0.95761E-05   -0.25367E-04  2040   0.159E-02    0.349E-02
DAV:   7    -0.242925304145E+04    0.82602E-05   -0.86210E-05  1869   0.104E-02 
 352 F= -.24292530E+04 E0= -.24293352E+04  d E =-.449923E-02
 trial-energy change:   -0.004499  1 .order   -0.004504   -0.006682   -0.002326
 step:   0.5795(harm=  0.5795)  dis= 0.01052  next Energy= -2429.253668 (dE=-0.513E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242925127593E+04    0.17738E-02   -0.13744E+00  1704   0.141E+00    0.255E-01
DAV:   2    -0.242925395780E+04   -0.26819E-02   -0.30607E-02  1941   0.191E-01    0.138E-01
DAV:   3    -0.242925377105E+04    0.18674E-03   -0.51294E-04  2085   0.309E-02    0.876E-02
DAV:   4    -0.242925374212E+04    0.28935E-04   -0.79111E-04  2094   0.368E-02    0.591E-02
DAV:   5    -0.242925369971E+04    0.42410E-04   -0.52311E-04  2094   0.218E-02    0.291E-02
DAV:   6    -0.242925369421E+04    0.54965E-05   -0.84326E-05  1797   0.911E-03 
 353 F= -.24292537E+04 E0= -.24293356E+04  d E =-.515199E-02
 curvature:  -6.12 expect dE=-0.109E+00 dE for cont linesearch -0.408E-06
 trial: gam= 0.94834 g(F)=  0.178E-01 g(S)=  0.000E+00 ort = 0.158E-03 (trialstep = 0.418E+00)
 search vector abs. value=  0.354E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242924938732E+04    0.43124E-02   -0.53024E+00  1704   0.278E+00    0.508E-01
DAV:   2    -0.242925956616E+04   -0.10179E-01   -0.11711E-01  1950   0.374E-01    0.277E-01
DAV:   3    -0.242925893084E+04    0.63531E-03   -0.28819E-03  2094   0.659E-02    0.188E-01
DAV:   4    -0.242925897563E+04   -0.44790E-04   -0.47982E-03  2328   0.664E-02    0.196E-01
DAV:   5    -0.242925859484E+04    0.38080E-03   -0.52040E-03  2229   0.587E-02    0.880E-02
DAV:   6    -0.242925855123E+04    0.43611E-04   -0.99372E-04  2049   0.272E-02    0.422E-02
DAV:   7    -0.242925853792E+04    0.13304E-04   -0.11369E-04  1986   0.138E-02    0.264E-02
DAV:   8    -0.242925853274E+04    0.51839E-05   -0.46452E-05  1860   0.886E-03 
 354 F= -.24292585E+04 E0= -.24293400E+04  d E =-.483853E-02
 trial-energy change:   -0.004839  1 .order   -0.004849   -0.007500   -0.002199
 step:   0.5916(harm=  0.5916)  dis= 0.01019  next Energy= -2429.259000 (dE=-0.531E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242925732392E+04    0.12140E-02   -0.91324E-01  1716   0.116E+00    0.211E-01
DAV:   2    -0.242925909086E+04   -0.17669E-02   -0.20244E-02  1959   0.155E-01    0.114E-01
DAV:   3    -0.242925897690E+04    0.11395E-03   -0.45073E-04  2085   0.271E-02    0.758E-02
DAV:   4    -0.242925897724E+04   -0.33142E-06   -0.63931E-04  2220   0.276E-02    0.720E-02
DAV:   5    -0.242925892194E+04    0.55299E-04   -0.69248E-04  2211   0.232E-02    0.354E-02
DAV:   6    -0.242925891387E+04    0.80669E-05   -0.17011E-04  1995   0.108E-02    0.169E-02
DAV:   7    -0.242925891148E+04    0.23931E-05   -0.17919E-05  1203   0.567E-03 
 355 F= -.24292589E+04 E0= -.24293402E+04  d E =-.521726E-02
 curvature:  -5.84 expect dE=-0.104E+00 dE for cont linesearch -0.432E-05
 trial: gam= 1.07476 g(F)=  0.179E-01 g(S)=  0.000E+00 ort =-0.512E-03 (trialstep = 0.377E+00)
 search vector abs. value=  0.426E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242925444823E+04    0.44656E-02   -0.52806E+00  1704   0.278E+00    0.498E-01
DAV:   2    -0.242926450812E+04   -0.10060E-01   -0.11539E-01  1941   0.371E-01    0.272E-01
DAV:   3    -0.242926383747E+04    0.67066E-03   -0.27274E-03  2112   0.612E-02    0.181E-01
DAV:   4    -0.242926398935E+04   -0.15189E-03   -0.68007E-03  2382   0.654E-02    0.228E-01
DAV:   5    -0.242926348013E+04    0.50922E-03   -0.57909E-03  2346   0.540E-02    0.626E-02
DAV:   6    -0.242926350702E+04   -0.26892E-04   -0.55332E-04  1995   0.230E-02    0.405E-02
DAV:   7    -0.242926349295E+04    0.14068E-04   -0.95751E-05  1959   0.121E-02    0.251E-02
DAV:   8    -0.242926348732E+04    0.56314E-05   -0.43800E-05  1860   0.866E-03 
 356 F= -.24292635E+04 E0= -.24293451E+04  d E =-.457585E-02
 trial-energy change:   -0.004576  1 .order   -0.004668   -0.006524   -0.002812
 step:   0.7932(harm=  0.6618)  dis= 0.01453  next Energy= -2429.264918 (dE=-0.601E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242925296342E+04    0.10530E-01   -0.64650E+00  1704   0.307E+00    0.551E-01
DAV:   2    -0.242926528051E+04   -0.12317E-01   -0.14132E-01  1950   0.410E-01    0.301E-01
DAV:   3    -0.242926445032E+04    0.83019E-03   -0.33111E-03  2112   0.683E-02    0.200E-01
DAV:   4    -0.242926461363E+04   -0.16332E-03   -0.80033E-03  2355   0.728E-02    0.248E-01
DAV:   5    -0.242926401113E+04    0.60251E-03   -0.70426E-03  2346   0.600E-02    0.715E-02
DAV:   6    -0.242926403387E+04   -0.22746E-04   -0.72702E-04  1995   0.260E-02    0.447E-02
DAV:   7    -0.242926401622E+04    0.17649E-04   -0.12333E-04  2013   0.138E-02    0.277E-02
DAV:   8    -0.242926400841E+04    0.78155E-05   -0.51642E-05  1950   0.956E-03 
 357 F= -.24292640E+04 E0= -.24293461E+04  d E =-.509693E-02
 curvature:  -6.41 expect dE=-0.185E+00 dE for cont linesearch -0.264E-03
 ZBRENT: interpolating
 opt :   0.6435  next Energy= -2429.264322 (dE=-0.541E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242926299428E+04    0.10219E-02   -0.83439E-01  1704   0.110E+00    0.196E-01
DAV:   2    -0.242926454905E+04   -0.15548E-02   -0.18060E-02  1941   0.147E-01    0.110E-01
DAV:   3    -0.242926444223E+04    0.10682E-03   -0.56300E-04  2112   0.251E-02    0.758E-02
DAV:   4    -0.242926444505E+04   -0.28175E-05   -0.11007E-03  2445   0.244E-02    0.795E-02
DAV:   5    -0.242926438051E+04    0.64539E-04   -0.68480E-04  2256   0.218E-02    0.255E-02
DAV:   6    -0.242926438096E+04   -0.45254E-06   -0.10945E-04  1887   0.101E-02    0.153E-02
DAV:   7    -0.242926437879E+04    0.21698E-05   -0.12697E-05  1005   0.476E-03 
 358 F= -.24292644E+04 E0= -.24293465E+04  d E =-.546731E-02
 curvature:  -7.61 expect dE=-0.146E+00 dE for cont linesearch -0.891E-06
 trial: gam= 0.98821 g(F)=  0.192E-01 g(S)=  0.000E+00 ort =-0.223E-03 (trialstep = 0.421E+00)
 search vector abs. value=  0.435E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242925734033E+04    0.70406E-02   -0.69232E+00  1704   0.318E+00    0.568E-01
DAV:   2    -0.242927041824E+04   -0.13078E-01   -0.15229E-01  1950   0.427E-01    0.317E-01
DAV:   3    -0.242926944137E+04    0.97686E-03   -0.36600E-03  2076   0.730E-02    0.205E-01
DAV:   4    -0.242926924832E+04    0.19305E-03   -0.47775E-03  2103   0.704E-02    0.147E-01
DAV:   5    -0.242926900020E+04    0.24812E-03   -0.33817E-03  2085   0.507E-02    0.531E-02
DAV:   6    -0.242926899142E+04    0.87791E-05   -0.43483E-04  1995   0.221E-02    0.386E-02
DAV:   7    -0.242926898072E+04    0.10702E-04   -0.11634E-04  2022   0.133E-02    0.253E-02
DAV:   8    -0.242926897718E+04    0.35397E-05   -0.63964E-05  1545   0.841E-03 
 359 F= -.24292690E+04 E0= -.24293508E+04  d E =-.459839E-02
 trial-energy change:   -0.004598  1 .order   -0.004627   -0.008001   -0.001252
 step:   0.4994(harm=  0.4994)  dis= 0.00926  next Energy= -2429.269122 (dE=-0.474E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242926866677E+04    0.31395E-03   -0.23874E-01  1716   0.590E-01    0.109E-01
DAV:   2    -0.242926913495E+04   -0.46818E-03   -0.53850E-03  1950   0.802E-02    0.594E-02
DAV:   3    -0.242926910894E+04    0.26009E-04   -0.22039E-04  2112   0.149E-02    0.430E-02
DAV:   4    -0.242926910720E+04    0.17357E-05   -0.30995E-04  1905   0.132E-02    0.432E-02
DAV:   5    -0.242926908937E+04    0.17835E-04   -0.19672E-04  2058   0.123E-02    0.127E-02
DAV:   6    -0.242926908946E+04   -0.95693E-07   -0.35285E-05  1374   0.611E-03 
 360 F= -.24292691E+04 E0= -.24293507E+04  d E =-.471067E-02
 curvature:  -5.71 expect dE=-0.876E-01 dE for cont linesearch -0.161E-06
 trial: gam= 0.76533 g(F)=  0.153E-01 g(S)=  0.000E+00 ort =-0.111E-03 (trialstep = 0.437E+00)
 search vector abs. value=  0.270E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242926611633E+04    0.29730E-02   -0.43722E+00  1704   0.253E+00    0.472E-01
DAV:   2    -0.242927436060E+04   -0.82443E-02   -0.97623E-02  1968   0.341E-01    0.269E-01
DAV:   3    -0.242927387136E+04    0.48924E-03   -0.62723E-03  2184   0.713E-02    0.215E-01
DAV:   4    -0.242927362878E+04    0.24258E-03   -0.67669E-03  2292   0.551E-02    0.168E-01
DAV:   5    -0.242927339132E+04    0.23746E-03   -0.26739E-03  2130   0.549E-02    0.675E-02
DAV:   6    -0.242927336066E+04    0.30658E-04   -0.74690E-04  2049   0.289E-02    0.352E-02
DAV:   7    -0.242927334907E+04    0.11597E-04   -0.10409E-04  2004   0.129E-02    0.238E-02
DAV:   8    -0.242927334362E+04    0.54416E-05   -0.55237E-05  1905   0.981E-03 
 361 F= -.24292733E+04 E0= -.24293548E+04  d E =-.425416E-02
 trial-energy change:   -0.004254  1 .order   -0.004314   -0.006660   -0.001968
 step:   0.6434(harm=  0.6201)  dis= 0.00971  next Energy= -2429.273802 (dE=-0.471E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242927201666E+04    0.13324E-02   -0.97699E-01  1716   0.119E+00    0.224E-01
DAV:   2    -0.242927387286E+04   -0.18562E-02   -0.21831E-02  1968   0.161E-01    0.127E-01
DAV:   3    -0.242927376776E+04    0.10510E-03   -0.14325E-03  2193   0.341E-02    0.102E-01
DAV:   4    -0.242927370900E+04    0.58755E-04   -0.14665E-03  2274   0.262E-02    0.789E-02
DAV:   5    -0.242927365589E+04    0.53117E-04   -0.61328E-04  2121   0.263E-02    0.317E-02
DAV:   6    -0.242927364804E+04    0.78507E-05   -0.17412E-04  2049   0.139E-02    0.162E-02
DAV:   7    -0.242927364515E+04    0.28813E-05   -0.22940E-05  1221   0.638E-03 
 362 F= -.24292736E+04 E0= -.24293549E+04  d E =-.455569E-02
 curvature:  -5.40 expect dE=-0.870E-01 dE for cont linesearch -0.306E-04
 trial: gam= 1.14528 g(F)=  0.161E-01 g(S)=  0.000E+00 ort =-0.124E-02 (trialstep = 0.351E+00)
 search vector abs. value=  0.367E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242927093692E+04    0.27111E-02   -0.38071E+00  1704   0.236E+00    0.434E-01
DAV:   2    -0.242927817351E+04   -0.72366E-02   -0.85094E-02  1941   0.316E-01    0.259E-01
DAV:   3    -0.242927784039E+04    0.33312E-03   -0.75179E-03  2220   0.699E-02    0.227E-01
DAV:   4    -0.242927744912E+04    0.39127E-03   -0.61595E-03  2265   0.519E-02    0.146E-01
DAV:   5    -0.242927731344E+04    0.13568E-03   -0.21041E-03  2049   0.502E-02    0.584E-02
DAV:   6    -0.242927728296E+04    0.30479E-04   -0.67734E-04  2040   0.261E-02    0.304E-02
DAV:   7    -0.242927727564E+04    0.73152E-05   -0.78866E-05  1959   0.111E-02 
 363 F= -.24292773E+04 E0= -.24293590E+04  d E =-.363049E-02
 trial-energy change:   -0.003630  1 .order   -0.003621   -0.005168   -0.002074
 step:   0.5868(harm=  0.5868)  dis= 0.01052  next Energy= -2429.277961 (dE=-0.432E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242927506426E+04    0.22187E-02   -0.17109E+00  1704   0.158E+00    0.294E-01
DAV:   2    -0.242927836254E+04   -0.32983E-02   -0.38540E-02  1950   0.213E-01    0.173E-01
DAV:   3    -0.242927822299E+04    0.13955E-03   -0.34311E-03  2238   0.472E-02    0.153E-01
DAV:   4    -0.242927804294E+04    0.18005E-03   -0.27263E-03  2283   0.353E-02    0.980E-02
DAV:   5    -0.242927798529E+04    0.57645E-04   -0.95905E-04  2067   0.342E-02    0.404E-02
DAV:   6    -0.242927796878E+04    0.16512E-04   -0.31374E-04  2040   0.180E-02    0.209E-02
DAV:   7    -0.242927796478E+04    0.40021E-05   -0.37408E-05  1599   0.789E-03 
 364 F= -.24292780E+04 E0= -.24293601E+04  d E =-.431962E-02
 curvature:  -7.32 expect dE=-0.111E+00 dE for cont linesearch -0.194E-06
 trial: gam= 0.77096 g(F)=  0.151E-01 g(S)=  0.000E+00 ort =-0.987E-04 (trialstep = 0.398E+00)
 search vector abs. value=  0.233E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242927610001E+04    0.18688E-02   -0.31737E+00  1704   0.216E+00    0.405E-01
DAV:   2    -0.242928216858E+04   -0.60686E-02   -0.71078E-02  1968   0.293E-01    0.222E-01
DAV:   3    -0.242928173887E+04    0.42971E-03   -0.23621E-03  2076   0.548E-02    0.156E-01
DAV:   4    -0.242928175947E+04   -0.20605E-04   -0.39857E-03  2364   0.499E-02    0.158E-01
DAV:   5    -0.242928147158E+04    0.28789E-03   -0.24768E-03  2229   0.446E-02    0.453E-02
DAV:   6    -0.242928148137E+04   -0.97842E-05   -0.49911E-04  2013   0.209E-02    0.294E-02
DAV:   7    -0.242928147377E+04    0.76003E-05   -0.72320E-05  1950   0.103E-02 
 365 F= -.24292815E+04 E0= -.24293638E+04  d E =-.350899E-02
 trial-energy change:   -0.003509  1 .order   -0.003536   -0.006005   -0.001067
 step:   0.4845(harm=  0.4845)  dis= 0.00694  next Energy= -2429.281616 (dE=-0.365E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242928131234E+04    0.16903E-03   -0.14838E-01  1716   0.467E-01    0.915E-02
DAV:   2    -0.242928161056E+04   -0.29823E-03   -0.34311E-03  1986   0.645E-02    0.477E-02
DAV:   3    -0.242928159147E+04    0.19090E-04   -0.95304E-05  2085   0.122E-02    0.324E-02
DAV:   4    -0.242928159238E+04   -0.91095E-06   -0.14197E-04  1617   0.111E-02    0.319E-02
DAV:   5    -0.242928158094E+04    0.11441E-04   -0.12115E-04  1536   0.101E-02    0.131E-02
DAV:   6    -0.242928158013E+04    0.80814E-06   -0.31558E-05  1095   0.512E-03 
 366 F= -.24292816E+04 E0= -.24293639E+04  d E =-.361536E-02
 curvature:  -3.75 expect dE=-0.401E-01 dE for cont linesearch -0.399E-07
 trial: gam= 0.73457 g(F)=  0.107E-01 g(S)=  0.000E+00 ort = 0.498E-04 (trialstep = 0.416E+00)
 search vector abs. value=  0.137E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242928149537E+04    0.85571E-04   -0.19109E+00  1704   0.167E+00    0.319E-01
DAV:   2    -0.242928509983E+04   -0.36045E-02   -0.42011E-02  1968   0.225E-01    0.171E-01
DAV:   3    -0.242928482790E+04    0.27193E-03   -0.10824E-03  2076   0.405E-02    0.111E-01
DAV:   4    -0.242928482714E+04    0.75884E-06   -0.16526E-03  2193   0.423E-02    0.973E-02
DAV:   5    -0.242928471133E+04    0.11581E-03   -0.13049E-03  2139   0.327E-02    0.466E-02
DAV:   6    -0.242928469981E+04    0.11516E-04   -0.32811E-04  2031   0.148E-02    0.258E-02
DAV:   7    -0.242928469397E+04    0.58468E-05   -0.42904E-05  1554   0.837E-03 
 367 F= -.24292847E+04 E0= -.24293667E+04  d E =-.311383E-02
 trial-energy change:   -0.003114  1 .order   -0.003126   -0.004459   -0.001794
 step:   0.6955(harm=  0.6955)  dis= 0.00775  next Energy= -2429.285310 (dE=-0.373E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242928378139E+04    0.91843E-03   -0.86672E-01  1716   0.113E+00    0.217E-01
DAV:   2    -0.242928543998E+04   -0.16586E-02   -0.19210E-02  1968   0.152E-01    0.115E-01
DAV:   3    -0.242928531637E+04    0.12361E-03   -0.48051E-04  2076   0.275E-02    0.744E-02
DAV:   4    -0.242928531329E+04    0.30779E-05   -0.71682E-04  2166   0.287E-02    0.631E-02
DAV:   5    -0.242928526024E+04    0.53055E-04   -0.52058E-04  2130   0.217E-02    0.289E-02
DAV:   6    -0.242928525613E+04    0.41064E-05   -0.13301E-04  1905   0.983E-03    0.178E-02
DAV:   7    -0.242928525260E+04    0.35274E-05   -0.19467E-05  1086   0.587E-03 
 368 F= -.24292853E+04 E0= -.24293669E+04  d E =-.367247E-02
 curvature:  -4.43 expect dE=-0.514E-01 dE for cont linesearch -0.103E-05
 trial: gam= 1.10625 g(F)=  0.116E-01 g(S)=  0.000E+00 ort =-0.178E-03 (trialstep = 0.361E+00)
 search vector abs. value=  0.178E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242928495878E+04    0.29735E-03   -0.18772E+00  1704   0.166E+00    0.312E-01
DAV:   2    -0.242928848586E+04   -0.35271E-02   -0.40908E-02  1968   0.222E-01    0.167E-01
DAV:   3    -0.242928820873E+04    0.27713E-03   -0.81021E-04  2094   0.380E-02    0.107E-01
DAV:   4    -0.242928820720E+04    0.15228E-05   -0.15729E-03  2229   0.429E-02    0.985E-02
DAV:   5    -0.242928809664E+04    0.11057E-03   -0.12078E-03  2274   0.286E-02    0.366E-02
DAV:   6    -0.242928809533E+04    0.13127E-05   -0.16981E-04  1977   0.121E-02    0.230E-02
DAV:   7    -0.242928809093E+04    0.44000E-05   -0.45852E-05  1446   0.785E-03 
 369 F= -.24292881E+04 E0= -.24293697E+04  d E =-.283832E-02
 trial-energy change:   -0.002838  1 .order   -0.002826   -0.004124   -0.001528
 step:   0.5736(harm=  0.5736)  dis= 0.00743  next Energy= -2429.288528 (dE=-0.328E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242928744999E+04    0.64533E-03   -0.65010E-01  1704   0.977E-01    0.185E-01
DAV:   2    -0.242928868416E+04   -0.12342E-02   -0.14254E-02  1968   0.131E-01    0.982E-02
DAV:   3    -0.242928858860E+04    0.95551E-04   -0.27345E-04  2094   0.225E-02    0.618E-02
DAV:   4    -0.242928857129E+04    0.17313E-04   -0.41351E-04  2076   0.251E-02    0.399E-02
DAV:   5    -0.242928855106E+04    0.20235E-04   -0.28156E-04  2067   0.149E-02    0.177E-02
DAV:   6    -0.242928854930E+04    0.17617E-05   -0.33082E-05  1239   0.638E-03 
 370 F= -.24292885E+04 E0= -.24293702E+04  d E =-.329669E-02
 curvature:  -4.48 expect dE=-0.488E-01 dE for cont linesearch -0.287E-09
 trial: gam= 0.88553 g(F)=  0.109E-01 g(S)=  0.000E+00 ort =-0.338E-05 (trialstep = 0.404E+00)
 search vector abs. value=  0.151E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242928826429E+04    0.28677E-03   -0.19876E+00  1704   0.170E+00    0.318E-01
DAV:   2    -0.242929197167E+04   -0.37074E-02   -0.43492E-02  1968   0.230E-01    0.176E-01
DAV:   3    -0.242929170203E+04    0.26964E-03   -0.12464E-03  2094   0.434E-02    0.116E-01
DAV:   4    -0.242929166640E+04    0.35630E-04   -0.12958E-03  2112   0.398E-02    0.944E-02
DAV:   5    -0.242929157905E+04    0.87353E-04   -0.11658E-03  2157   0.336E-02    0.547E-02
DAV:   6    -0.242929155695E+04    0.22091E-04   -0.42910E-04  2094   0.162E-02    0.260E-02
DAV:   7    -0.242929155169E+04    0.52670E-05   -0.43464E-05  1545   0.860E-03 
 371 F= -.24292916E+04 E0= -.24293735E+04  d E =-.300239E-02
 trial-energy change:   -0.003002  1 .order   -0.003000   -0.004395   -0.001605
 step:   0.6357(harm=  0.6357)  dis= 0.00759  next Energy= -2429.292010 (dE=-0.346E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242929088225E+04    0.67470E-03   -0.65748E-01  1704   0.981E-01    0.184E-01
DAV:   2    -0.242929212977E+04   -0.12475E-02   -0.14532E-02  1977   0.133E-01    0.101E-01
DAV:   3    -0.242929204032E+04    0.89450E-04   -0.41648E-04  2094   0.248E-02    0.666E-02
DAV:   4    -0.242929202367E+04    0.16655E-04   -0.47178E-04  2175   0.222E-02    0.513E-02
DAV:   5    -0.242929199035E+04    0.33316E-04   -0.29004E-04  2067   0.173E-02    0.155E-02
DAV:   6    -0.242929199062E+04   -0.27422E-06   -0.49691E-05  1617   0.813E-03 
 372 F= -.24292920E+04 E0= -.24293741E+04  d E =-.344133E-02
 curvature:  -4.40 expect dE=-0.520E-01 dE for cont linesearch -0.168E-06
 trial: gam= 1.11882 g(F)=  0.118E-01 g(S)=  0.000E+00 ort =-0.758E-04 (trialstep = 0.339E+00)
 search vector abs. value=  0.200E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242929197156E+04    0.18788E-04   -0.18248E+00  1704   0.163E+00    0.301E-01
DAV:   2    -0.242929538419E+04   -0.34126E-02   -0.39719E-02  1959   0.219E-01    0.166E-01
DAV:   3    -0.242929514590E+04    0.23828E-03   -0.11737E-03  2076   0.393E-02    0.109E-01
DAV:   4    -0.242929511569E+04    0.30213E-04   -0.15942E-03  2157   0.374E-02    0.842E-02
DAV:   5    -0.242929503226E+04    0.83431E-04   -0.10634E-03  2157   0.290E-02    0.368E-02
DAV:   6    -0.242929502839E+04    0.38756E-05   -0.22005E-04  1995   0.128E-02    0.242E-02
DAV:   7    -0.242929502252E+04    0.58612E-05   -0.34460E-05  1293   0.773E-03 
 373 F= -.24292950E+04 E0= -.24293770E+04  d E =-.303190E-02
 trial-energy change:   -0.003032  1 .order   -0.003011   -0.003975   -0.002047
 step:   0.6981(harm=  0.6981)  dis= 0.00954  next Energy= -2429.296088 (dE=-0.410E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242929266020E+04    0.23682E-02   -0.20571E+00  1704   0.173E+00    0.320E-01
DAV:   2    -0.242929652536E+04   -0.38652E-02   -0.44832E-02  1959   0.232E-01    0.176E-01
DAV:   3    -0.242929625416E+04    0.27120E-03   -0.13405E-03  2094   0.419E-02    0.117E-01
DAV:   4    -0.242929622342E+04    0.30744E-04   -0.19072E-03  2193   0.400E-02    0.949E-02
DAV:   5    -0.242929612150E+04    0.10192E-03   -0.13448E-03  2184   0.318E-02    0.428E-02
DAV:   6    -0.242929611449E+04    0.70139E-05   -0.27085E-04  2013   0.143E-02    0.254E-02
DAV:   7    -0.242929610779E+04    0.66958E-05   -0.38601E-05  1482   0.861E-03 
 374 F= -.24292961E+04 E0= -.24293779E+04  d E =-.411717E-02
 curvature:  -5.96 expect dE=-0.792E-01 dE for cont linesearch -0.149E-08
 trial: gam= 1.10480 g(F)=  0.133E-01 g(S)=  0.000E+00 ort = 0.708E-05 (trialstep = 0.319E+00)
 search vector abs. value=  0.258E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242929559016E+04    0.52433E-03   -0.21164E+00  1704   0.176E+00    0.327E-01
DAV:   2    -0.242929962452E+04   -0.40344E-02   -0.46452E-02  1950   0.235E-01    0.182E-01
DAV:   3    -0.242929938772E+04    0.23680E-03   -0.23054E-03  2148   0.449E-02    0.142E-01
DAV:   4    -0.242929932441E+04    0.63305E-04   -0.31714E-03  2355   0.385E-02    0.122E-01
DAV:   5    -0.242929917889E+04    0.14553E-03   -0.12032E-03  2121   0.364E-02    0.376E-02
DAV:   6    -0.242929918013E+04   -0.12446E-05   -0.26963E-04  2013   0.173E-02    0.226E-02
DAV:   7    -0.242929917442E+04    0.57057E-05   -0.32672E-05  1509   0.808E-03 
 375 F= -.24292992E+04 E0= -.24293809E+04  d E =-.306663E-02
 trial-energy change:   -0.003067  1 .order   -0.003079   -0.004245   -0.001914
 step:   0.5807(harm=  0.5807)  dis= 0.00892  next Energy= -2429.299972 (dE=-0.386E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242929752415E+04    0.16560E-02   -0.14259E+00  1704   0.144E+00    0.269E-01
DAV:   2    -0.242930025154E+04   -0.27274E-02   -0.31387E-02  1959   0.193E-01    0.150E-01
DAV:   3    -0.242930009656E+04    0.15498E-03   -0.16828E-03  2184   0.378E-02    0.119E-01
DAV:   4    -0.242930004102E+04    0.55535E-04   -0.21576E-03  2337   0.318E-02    0.990E-02
DAV:   5    -0.242929994557E+04    0.95451E-04   -0.77708E-04  2085   0.303E-02    0.301E-02
DAV:   6    -0.242929994678E+04   -0.12151E-05   -0.18548E-04  2013   0.144E-02    0.189E-02
DAV:   7    -0.242929994235E+04    0.44339E-05   -0.21936E-05  1311   0.685E-03 
 376 F= -.24292999E+04 E0= -.24293816E+04  d E =-.383456E-02
 curvature:  -5.63 expect dE=-0.697E-01 dE for cont linesearch -0.331E-07
 trial: gam= 0.92658 g(F)=  0.124E-01 g(S)=  0.000E+00 ort =-0.390E-04 (trialstep = 0.371E+00)
 search vector abs. value=  0.234E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242929886660E+04    0.10802E-02   -0.26054E+00  1704   0.195E+00    0.359E-01
DAV:   2    -0.242930380085E+04   -0.49343E-02   -0.57481E-02  1950   0.263E-01    0.211E-01
DAV:   3    -0.242930354711E+04    0.25374E-03   -0.36026E-03  2139   0.567E-02    0.174E-01
DAV:   4    -0.242930333951E+04    0.20760E-03   -0.33926E-03  2256   0.439E-02    0.125E-01
DAV:   5    -0.242930323495E+04    0.10457E-03   -0.18117E-03  2103   0.410E-02    0.554E-02
DAV:   6    -0.242930320792E+04    0.27024E-04   -0.59033E-04  2049   0.214E-02    0.256E-02
DAV:   7    -0.242930320272E+04    0.52059E-05   -0.62317E-05  1824   0.934E-03 
 377 F= -.24293032E+04 E0= -.24293851E+04  d E =-.326037E-02
 trial-energy change:   -0.003260  1 .order   -0.003258   -0.004587   -0.001928
 step:   0.6404(harm=  0.6404)  dis= 0.00923  next Energy= -2429.303898 (dE=-0.396E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242930158140E+04    0.16265E-02   -0.13693E+00  1704   0.141E+00    0.262E-01
DAV:   2    -0.242930420627E+04   -0.26249E-02   -0.30436E-02  1950   0.191E-01    0.153E-01
DAV:   3    -0.242930407422E+04    0.13205E-03   -0.18509E-03  2130   0.414E-02    0.125E-01
DAV:   4    -0.242930396559E+04    0.10863E-03   -0.17330E-03  2265   0.322E-02    0.910E-02
DAV:   5    -0.242930390983E+04    0.55761E-04   -0.97260E-04  2112   0.303E-02    0.413E-02
DAV:   6    -0.242930389408E+04    0.15748E-04   -0.31516E-04  2067   0.158E-02    0.191E-02
DAV:   7    -0.242930389067E+04    0.34090E-05   -0.32991E-05  1446   0.712E-03 
 378 F= -.24293039E+04 E0= -.24293861E+04  d E =-.394832E-02
 curvature:  -6.06 expect dE=-0.779E-01 dE for cont linesearch -0.910E-07
 trial: gam= 1.01663 g(F)=  0.129E-01 g(S)=  0.000E+00 ort =-0.593E-04 (trialstep = 0.391E+00)
 search vector abs. value=  0.254E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242930215089E+04    0.17432E-02   -0.30769E+00  1704   0.212E+00    0.392E-01
DAV:   2    -0.242930788803E+04   -0.57371E-02   -0.67194E-02  1959   0.284E-01    0.222E-01
DAV:   3    -0.242930748732E+04    0.40071E-03   -0.26101E-03  2121   0.552E-02    0.157E-01
DAV:   4    -0.242930746866E+04    0.18654E-04   -0.37526E-03  2328   0.483E-02    0.151E-01
DAV:   5    -0.242930724819E+04    0.22047E-03   -0.23400E-03  2247   0.438E-02    0.549E-02
DAV:   6    -0.242930723480E+04    0.13386E-04   -0.56777E-04  2022   0.222E-02    0.279E-02
DAV:   7    -0.242930722850E+04    0.62984E-05   -0.73915E-05  1905   0.106E-02 
 379 F= -.24293072E+04 E0= -.24293896E+04  d E =-.333783E-02
 trial-energy change:   -0.003338  1 .order   -0.003322   -0.005000   -0.001644
 step:   0.5821(harm=  0.5821)  dis= 0.00863  next Energy= -2429.307615 (dE=-0.372E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242930637895E+04    0.85585E-03   -0.73872E-01  1704   0.104E+00    0.195E-01
DAV:   2    -0.242930778185E+04   -0.14029E-02   -0.16289E-02  1959   0.140E-01    0.108E-01
DAV:   3    -0.242930768676E+04    0.95094E-04   -0.57870E-04  2103   0.271E-02    0.755E-02
DAV:   4    -0.242930768594E+04    0.81398E-06   -0.84707E-04  2319   0.240E-02    0.736E-02
DAV:   5    -0.242930763485E+04    0.51092E-04   -0.60320E-04  2256   0.217E-02    0.296E-02
DAV:   6    -0.242930762925E+04    0.55995E-05   -0.14461E-04  1968   0.111E-02    0.141E-02
DAV:   7    -0.242930762749E+04    0.17617E-05   -0.18418E-05  1131   0.552E-03 
 380 F= -.24293076E+04 E0= -.24293901E+04  d E =-.373682E-02
 curvature:  -5.78 expect dE=-0.636E-01 dE for cont linesearch -0.494E-07
 trial: gam= 0.85237 g(F)=  0.110E-01 g(S)=  0.000E+00 ort =-0.466E-04 (trialstep = 0.429E+00)
 search vector abs. value=  0.196E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242930589721E+04    0.17320E-02   -0.28754E+00  1704   0.205E+00    0.376E-01
DAV:   2    -0.242931122672E+04   -0.53295E-02   -0.61798E-02  1950   0.272E-01    0.208E-01
DAV:   3    -0.242931081815E+04    0.40858E-03   -0.13390E-03  2085   0.480E-02    0.132E-01
DAV:   4    -0.242931074243E+04    0.75721E-04   -0.17821E-03  2112   0.492E-02    0.875E-02
DAV:   5    -0.242931063491E+04    0.10751E-03   -0.10325E-03  2085   0.340E-02    0.302E-02
DAV:   6    -0.242931063540E+04   -0.49292E-06   -0.15240E-04  1995   0.142E-02    0.260E-02
DAV:   7    -0.242931063030E+04    0.51053E-05   -0.60655E-05  1635   0.855E-03 
 381 F= -.24293106E+04 E0= -.24293928E+04  d E =-.300281E-02
 trial-energy change:   -0.003003  1 .order   -0.002985   -0.004698   -0.001273
 step:   0.5884(harm=  0.5884)  dis= 0.00775  next Energy= -2429.310849 (dE=-0.322E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242931019959E+04    0.43582E-03   -0.39750E-01  1716   0.761E-01    0.143E-01
DAV:   2    -0.242931094760E+04   -0.74801E-03   -0.86377E-03  1950   0.102E-01    0.774E-02
DAV:   3    -0.242931089646E+04    0.51140E-04   -0.23300E-04  2094   0.191E-02    0.521E-02
DAV:   4    -0.242931090169E+04   -0.52319E-05   -0.44328E-04  2292   0.193E-02    0.564E-02
DAV:   5    -0.242931086611E+04    0.35579E-04   -0.35875E-04  2220   0.161E-02    0.206E-02
DAV:   6    -0.242931086447E+04    0.16390E-05   -0.62877E-05  1536   0.780E-03 
 382 F= -.24293109E+04 E0= -.24293928E+04  d E =-.323698E-02
 curvature:  -5.26 expect dE=-0.539E-01 dE for cont linesearch -0.872E-08
 trial: gam= 0.92963 g(F)=  0.103E-01 g(S)=  0.000E+00 ort =-0.180E-04 (trialstep = 0.461E+00)
 search vector abs. value=  0.179E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242930877856E+04    0.20876E-02   -0.31170E+00  1704   0.213E+00    0.400E-01
DAV:   2    -0.242931455067E+04   -0.57721E-02   -0.67122E-02  1941   0.285E-01    0.214E-01
DAV:   3    -0.242931411809E+04    0.43257E-03   -0.14277E-03  2094   0.490E-02    0.138E-01
DAV:   4    -0.242931411140E+04    0.66906E-05   -0.17807E-03  2130   0.502E-02    0.116E-01
DAV:   5    -0.242931393775E+04    0.17365E-03   -0.14028E-03  2148   0.391E-02    0.520E-02
DAV:   6    -0.242931392729E+04    0.10466E-04   -0.40844E-04  2040   0.166E-02    0.322E-02
DAV:   7    -0.242931391824E+04    0.90459E-05   -0.55491E-05  1653   0.923E-03 
 383 F= -.24293139E+04 E0= -.24293959E+04  d E =-.305377E-02
 trial-energy change:   -0.003054  1 .order   -0.003049   -0.004717   -0.001382
 step:   0.6518(harm=  0.6518)  dis= 0.00784  next Energy= -2429.314200 (dE=-0.334E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242931327870E+04    0.64859E-03   -0.53539E-01  1704   0.885E-01    0.169E-01
DAV:   2    -0.242931429675E+04   -0.10180E-02   -0.11725E-02  1941   0.119E-01    0.885E-02
DAV:   3    -0.242931422527E+04    0.71481E-04   -0.25096E-04  2094   0.206E-02    0.567E-02
DAV:   4    -0.242931422105E+04    0.42147E-05   -0.35572E-04  2157   0.208E-02    0.432E-02
DAV:   5    -0.242931419401E+04    0.27044E-04   -0.21566E-04  2094   0.149E-02    0.139E-02
DAV:   6    -0.242931419398E+04    0.28696E-07   -0.27975E-05  1347   0.619E-03 
 384 F= -.24293142E+04 E0= -.24293963E+04  d E =-.332951E-02
 curvature:  -5.71 expect dE=-0.686E-01 dE for cont linesearch -0.259E-06
 trial: gam= 1.17091 g(F)=  0.120E-01 g(S)=  0.000E+00 ort =-0.903E-04 (trialstep = 0.347E+00)
 search vector abs. value=  0.258E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242931323108E+04    0.96293E-03   -0.24478E+00  1704   0.189E+00    0.339E-01
DAV:   2    -0.242931776382E+04   -0.45327E-02   -0.52446E-02  1932   0.251E-01    0.192E-01
DAV:   3    -0.242931747245E+04    0.29137E-03   -0.15498E-03  2076   0.449E-02    0.132E-01
DAV:   4    -0.242931751698E+04   -0.44538E-04   -0.29786E-03  2391   0.458E-02    0.139E-01
DAV:   5    -0.242931728804E+04    0.22894E-03   -0.18439E-03  2265   0.395E-02    0.378E-02
DAV:   6    -0.242931729909E+04   -0.11044E-04   -0.31297E-04  1995   0.170E-02    0.272E-02
DAV:   7    -0.242931729154E+04    0.75417E-05   -0.48128E-05  1590   0.871E-03 
 385 F= -.24293173E+04 E0= -.24293998E+04  d E =-.309757E-02
 trial-energy change:   -0.003098  1 .order   -0.003083   -0.004137   -0.002030
 step:   0.6819(harm=  0.6819)  dis= 0.00965  next Energy= -2429.318255 (dE=-0.406E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242931448644E+04    0.28126E-02   -0.22721E+00  1704   0.182E+00    0.328E-01
DAV:   2    -0.242931871677E+04   -0.42303E-02   -0.48829E-02  1932   0.243E-01    0.184E-01
DAV:   3    -0.242931843128E+04    0.28549E-03   -0.11975E-03  2076   0.420E-02    0.121E-01
DAV:   4    -0.242931848262E+04   -0.51340E-04   -0.24628E-03  2319   0.459E-02    0.127E-01
DAV:   5    -0.242931828074E+04    0.20187E-03   -0.17725E-03  2301   0.372E-02    0.420E-02
DAV:   6    -0.242931828361E+04   -0.28687E-05   -0.29689E-04  1995   0.157E-02    0.272E-02
DAV:   7    -0.242931827589E+04    0.77256E-05   -0.47587E-05  1572   0.862E-03 
 386 F= -.24293183E+04 E0= -.24294012E+04  d E =-.408191E-02
 curvature:  -7.38 expect dE=-0.101E+00 dE for cont linesearch -0.263E-07
 trial: gam= 1.11297 g(F)=  0.136E-01 g(S)=  0.000E+00 ort = 0.303E-04 (trialstep = 0.321E+00)
 search vector abs. value=  0.333E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242931698086E+04    0.13028E-02   -0.26816E+00  1704   0.198E+00    0.359E-01
DAV:   2    -0.242932200644E+04   -0.50256E-02   -0.57601E-02  1923   0.262E-01    0.201E-01
DAV:   3    -0.242932168699E+04    0.31946E-03   -0.18214E-03  2085   0.453E-02    0.141E-01
DAV:   4    -0.242932174092E+04   -0.53939E-04   -0.39234E-03  2481   0.448E-02    0.150E-01
DAV:   5    -0.242932149543E+04    0.24549E-03   -0.19549E-03  2319   0.391E-02    0.390E-02
DAV:   6    -0.242932150833E+04   -0.12900E-04   -0.26122E-04  2004   0.172E-02    0.260E-02
DAV:   7    -0.242932150169E+04    0.66435E-05   -0.43051E-05  1617   0.896E-03 
 387 F= -.24293215E+04 E0= -.24294044E+04  d E =-.322580E-02
 trial-energy change:   -0.003226  1 .order   -0.003221   -0.004384   -0.002058
 step:   0.6043(harm=  0.6043)  dis= 0.00942  next Energy= -2429.322407 (dE=-0.413E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242931884641E+04    0.26619E-02   -0.20978E+00  1704   0.175E+00    0.318E-01
DAV:   2    -0.242932278660E+04   -0.39402E-02   -0.45127E-02  1923   0.232E-01    0.178E-01
DAV:   3    -0.242932253863E+04    0.24797E-03   -0.14798E-03  2085   0.405E-02    0.125E-01
DAV:   4    -0.242932257460E+04   -0.35968E-04   -0.30762E-03  2463   0.395E-02    0.132E-01
DAV:   5    -0.242932238591E+04    0.18869E-03   -0.15300E-03  2292   0.349E-02    0.354E-02
DAV:   6    -0.242932239419E+04   -0.82844E-05   -0.21342E-04  2004   0.156E-02    0.230E-02
DAV:   7    -0.242932238858E+04    0.56188E-05   -0.33896E-05  1563   0.810E-03 
 388 F= -.24293224E+04 E0= -.24294051E+04  d E =-.411269E-02
 curvature:  -7.36 expect dE=-0.967E-01 dE for cont linesearch -0.310E-06
 trial: gam= 0.97637 g(F)=  0.131E-01 g(S)=  0.000E+00 ort =-0.118E-03 (trialstep = 0.377E+00)
 search vector abs. value=  0.330E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242931948452E+04    0.29097E-02   -0.37999E+00  1704   0.235E+00    0.427E-01
DAV:   2    -0.242932655884E+04   -0.70743E-02   -0.81463E-02  1941   0.313E-01    0.237E-01
DAV:   3    -0.242932607438E+04    0.48446E-03   -0.21101E-03  2067   0.539E-02    0.160E-01
DAV:   4    -0.242932615259E+04   -0.78206E-04   -0.45927E-03  2418   0.566E-02    0.172E-01
DAV:   5    -0.242932580325E+04    0.34933E-03   -0.27792E-03  2283   0.472E-02    0.475E-02
DAV:   6    -0.242932581747E+04   -0.14215E-04   -0.44126E-04  2013   0.204E-02    0.326E-02
DAV:   7    -0.242932580694E+04    0.10530E-04   -0.69051E-05  1896   0.105E-02    0.202E-02
DAV:   8    -0.242932580214E+04    0.47971E-05   -0.21719E-05  1392   0.669E-03 
 389 F= -.24293258E+04 E0= -.24294081E+04  d E =-.341357E-02
 trial-energy change:   -0.003414  1 .order   -0.003437   -0.004916   -0.001957
 step:   0.6270(harm=  0.6270)  dis= 0.00964  next Energy= -2429.326472 (dE=-0.408E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242932363743E+04    0.21695E-02   -0.16631E+00  1704   0.156E+00    0.282E-01
DAV:   2    -0.242932673559E+04   -0.30982E-02   -0.35678E-02  1941   0.207E-01    0.157E-01
DAV:   3    -0.242932651791E+04    0.21768E-03   -0.89656E-04  2076   0.360E-02    0.106E-01
DAV:   4    -0.242932655112E+04   -0.33219E-04   -0.19081E-03  2400   0.378E-02    0.115E-01
DAV:   5    -0.242932639444E+04    0.15668E-03   -0.12829E-03  2283   0.317E-02    0.330E-02
DAV:   6    -0.242932639962E+04   -0.51761E-05   -0.20155E-04  2013   0.139E-02    0.218E-02
DAV:   7    -0.242932639444E+04    0.51754E-05   -0.28372E-05  1329   0.712E-03 
 390 F= -.24293264E+04 E0= -.24294084E+04  d E =-.400587E-02
 curvature:  -7.95 expect dE=-0.113E+00 dE for cont linesearch -0.968E-06
 trial: gam= 1.06431 g(F)=  0.142E-01 g(S)=  0.000E+00 ort =-0.201E-03 (trialstep = 0.364E+00)
 search vector abs. value=  0.388E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242932313851E+04    0.32611E-02   -0.41499E+00  1704   0.246E+00    0.436E-01
DAV:   2    -0.242933084333E+04   -0.77048E-02   -0.88710E-02  1923   0.326E-01    0.247E-01
DAV:   3    -0.242933034382E+04    0.49950E-03   -0.23729E-03  2085   0.555E-02    0.171E-01
DAV:   4    -0.242933047095E+04   -0.12713E-03   -0.56859E-03  2436   0.581E-02    0.192E-01
DAV:   5    -0.242933002582E+04    0.44513E-03   -0.27727E-03  2274   0.492E-02    0.378E-02
DAV:   6    -0.242933006376E+04   -0.37935E-04   -0.33232E-04  1995   0.207E-02    0.318E-02
DAV:   7    -0.242933005754E+04    0.62193E-05   -0.62677E-05  1806   0.944E-03 
 391 F= -.24293301E+04 E0= -.24294127E+04  d E =-.366310E-02
 trial-energy change:   -0.003663  1 .order   -0.003632   -0.005090   -0.002175
 step:   0.6353(harm=  0.6353)  dis= 0.01101  next Energy= -2429.330839 (dE=-0.444E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242932696351E+04    0.31002E-02   -0.23122E+00  1704   0.184E+00    0.329E-01
DAV:   2    -0.242933128206E+04   -0.43186E-02   -0.49684E-02  1941   0.244E-01    0.184E-01
DAV:   3    -0.242933100283E+04    0.27923E-03   -0.12871E-03  2085   0.417E-02    0.125E-01
DAV:   4    -0.242933107980E+04   -0.76969E-04   -0.31627E-03  2427   0.443E-02    0.144E-01
DAV:   5    -0.242933082820E+04    0.25160E-03   -0.16788E-03  2274   0.368E-02    0.300E-02
DAV:   6    -0.242933084791E+04   -0.19713E-04   -0.19222E-04  2004   0.158E-02    0.249E-02
DAV:   7    -0.242933084263E+04    0.52870E-05   -0.36761E-05  1545   0.752E-03 
 392 F= -.24293308E+04 E0= -.24294140E+04  d E =-.444818E-02
 curvature:  -8.81 expect dE=-0.127E+00 dE for cont linesearch -0.308E-05
 trial: gam= 1.01103 g(F)=  0.144E-01 g(S)=  0.000E+00 ort =-0.368E-03 (trialstep = 0.395E+00)
 search vector abs. value=  0.410E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242932600668E+04    0.48412E-02   -0.50659E+00  1704   0.271E+00    0.489E-01
DAV:   2    -0.242933544274E+04   -0.94361E-02   -0.10884E-01  1932   0.359E-01    0.278E-01
DAV:   3    -0.242933484949E+04    0.59325E-03   -0.38163E-03  2112   0.649E-02    0.196E-01
DAV:   4    -0.242933484166E+04    0.78305E-05   -0.63763E-03  2364   0.610E-02    0.190E-01
DAV:   5    -0.242933448522E+04    0.35643E-03   -0.33786E-03  2238   0.551E-02    0.654E-02
DAV:   6    -0.242933447147E+04    0.13751E-04   -0.64518E-04  2022   0.262E-02    0.361E-02
DAV:   7    -0.242933445897E+04    0.12496E-04   -0.90423E-05  1941   0.127E-02    0.227E-02
DAV:   8    -0.242933445587E+04    0.30997E-05   -0.39332E-05  1698   0.800E-03 
 393 F= -.24293345E+04 E0= -.24294180E+04  d E =-.361325E-02
 trial-energy change:   -0.003613  1 .order   -0.003635   -0.005543   -0.001727
 step:   0.5744(harm=  0.5744)  dis= 0.01052  next Energy= -2429.334869 (dE=-0.403E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242933305733E+04    0.14016E-02   -0.10380E+00  1704   0.123E+00    0.222E-01
DAV:   2    -0.242933499896E+04   -0.19416E-02   -0.22339E-02  1932   0.163E-01    0.126E-01
DAV:   3    -0.242933488124E+04    0.11772E-03   -0.79220E-04  2112   0.297E-02    0.894E-02
DAV:   4    -0.242933487795E+04    0.32854E-05   -0.12319E-03  2382   0.275E-02    0.869E-02
DAV:   5    -0.242933480779E+04    0.70165E-04   -0.73912E-04  2256   0.252E-02    0.316E-02
DAV:   6    -0.242933480280E+04    0.49911E-05   -0.14899E-04  1986   0.123E-02    0.159E-02
DAV:   7    -0.242933480032E+04    0.24759E-05   -0.18127E-05  1158   0.593E-03 
 394 F= -.24293348E+04 E0= -.24294185E+04  d E =-.395769E-02
 curvature:  -8.40 expect dE=-0.107E+00 dE for cont linesearch -0.288E-05
 trial: gam= 0.86295 g(F)=  0.127E-01 g(S)=  0.000E+00 ort =-0.375E-03 (trialstep = 0.431E+00)
 search vector abs. value=  0.317E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242933031546E+04    0.44873E-02   -0.47588E+00  1704   0.263E+00    0.480E-01
DAV:   2    -0.242933905922E+04   -0.87438E-02   -0.10151E-01  1932   0.349E-01    0.264E-01
DAV:   3    -0.242933839571E+04    0.66352E-03   -0.21392E-03  2094   0.606E-02    0.169E-01
DAV:   4    -0.242933841584E+04   -0.20131E-04   -0.39829E-03  2166   0.642E-02    0.156E-01
DAV:   5    -0.242933810309E+04    0.31275E-03   -0.30216E-03  2247   0.488E-02    0.591E-02
DAV:   6    -0.242933809697E+04    0.61125E-05   -0.44552E-04  2013   0.206E-02    0.387E-02
DAV:   7    -0.242933808152E+04    0.15451E-04   -0.96929E-05  1905   0.120E-02    0.238E-02
DAV:   8    -0.242933807474E+04    0.67796E-05   -0.40608E-05  1797   0.844E-03 
 395 F= -.24293381E+04 E0= -.24294211E+04  d E =-.327442E-02
 trial-energy change:   -0.003274  1 .order   -0.003311   -0.005348   -0.001274
 step:   0.5660(harm=  0.5660)  dis= 0.00917  next Energy= -2429.338310 (dE=-0.351E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242933747464E+04    0.60688E-03   -0.46497E-01  1704   0.823E-01    0.152E-01
DAV:   2    -0.242933833172E+04   -0.85708E-03   -0.99862E-03  1941   0.109E-01    0.823E-02
DAV:   3    -0.242933826423E+04    0.67482E-04   -0.21682E-04  2085   0.197E-02    0.530E-02
DAV:   4    -0.242933826072E+04    0.35157E-05   -0.41944E-04  2220   0.205E-02    0.507E-02
DAV:   5    -0.242933822909E+04    0.31631E-04   -0.31598E-04  2229   0.155E-02    0.202E-02
DAV:   6    -0.242933822701E+04    0.20786E-05   -0.47069E-05  1536   0.720E-03 
 396 F= -.24293382E+04 E0= -.24294209E+04  d E =-.342669E-02
 curvature:  -7.24 expect dE=-0.825E-01 dE for cont linesearch -0.142E-05
 trial: gam= 0.89991 g(F)=  0.114E-01 g(S)=  0.000E+00 ort =-0.250E-03 (trialstep = 0.458E+00)
 search vector abs. value=  0.268E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242933395906E+04    0.42700E-02   -0.45936E+00  1704   0.258E+00    0.464E-01
DAV:   2    -0.242934238388E+04   -0.84248E-02   -0.97934E-02  1941   0.343E-01    0.259E-01
DAV:   3    -0.242934176646E+04    0.61742E-03   -0.21471E-03  2085   0.577E-02    0.167E-01
DAV:   4    -0.242934179589E+04   -0.29432E-04   -0.36518E-03  2139   0.623E-02    0.153E-01
DAV:   5    -0.242934151149E+04    0.28440E-03   -0.28751E-03  2238   0.473E-02    0.601E-02
DAV:   6    -0.242934150461E+04    0.68768E-05   -0.45224E-04  2004   0.193E-02    0.370E-02
DAV:   7    -0.242934149257E+04    0.12041E-04   -0.91403E-05  1815   0.106E-02    0.231E-02
DAV:   8    -0.242934148824E+04    0.43237E-05   -0.36996E-05  1509   0.782E-03 
 397 F= -.24293415E+04 E0= -.24294246E+04  d E =-.326124E-02
 trial-energy change:   -0.003261  1 .order   -0.003310   -0.005114   -0.001506
 step:   0.6754(harm=  0.6495)  dis= 0.00970  next Energy= -2429.341840 (dE=-0.361E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242934002480E+04    0.14678E-02   -0.10320E+00  1704   0.122E+00    0.221E-01
DAV:   2    -0.242934193067E+04   -0.19059E-02   -0.22052E-02  1941   0.163E-01    0.123E-01
DAV:   3    -0.242934179358E+04    0.13710E-03   -0.46461E-04  2076   0.272E-02    0.783E-02
DAV:   4    -0.242934179615E+04   -0.25720E-05   -0.79634E-04  2130   0.297E-02    0.688E-02
DAV:   5    -0.242934173931E+04    0.56839E-04   -0.61766E-04  2220   0.218E-02    0.292E-02
DAV:   6    -0.242934173625E+04    0.30629E-05   -0.10114E-04  1869   0.909E-03    0.171E-02
DAV:   7    -0.242934173356E+04    0.26872E-05   -0.19558E-05  1068   0.512E-03 
 398 F= -.24293417E+04 E0= -.24294251E+04  d E =-.350655E-02
 curvature:  -7.65 expect dE=-0.102E+00 dE for cont linesearch -0.242E-04
 trial: gam= 1.20552 g(F)=  0.134E-01 g(S)=  0.000E+00 ort =-0.921E-03 (trialstep = 0.336E+00)
 search vector abs. value=  0.401E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242933875879E+04    0.29775E-02   -0.35640E+00  1704   0.227E+00    0.407E-01
DAV:   2    -0.242934529212E+04   -0.65333E-02   -0.75414E-02  1923   0.299E-01    0.229E-01
DAV:   3    -0.242934484911E+04    0.44300E-03   -0.19616E-03  2076   0.513E-02    0.154E-01
DAV:   4    -0.242934494855E+04   -0.99436E-04   -0.45761E-03  2400   0.552E-02    0.173E-01
DAV:   5    -0.242934459014E+04    0.35841E-03   -0.25278E-03  2265   0.456E-02    0.412E-02
DAV:   6    -0.242934461165E+04   -0.21514E-04   -0.30871E-04  1977   0.193E-02    0.311E-02
DAV:   7    -0.242934460199E+04    0.96642E-05   -0.58571E-05  1833   0.992E-03 
 399 F= -.24293446E+04 E0= -.24294287E+04  d E =-.286843E-02
 trial-energy change:   -0.002868  1 .order   -0.002859   -0.004118   -0.001600
 step:   0.5487(harm=  0.5487)  dis= 0.00992  next Energy= -2429.345101 (dE=-0.337E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242934272375E+04    0.18879E-02   -0.14382E+00  1704   0.144E+00    0.262E-01
DAV:   2    -0.242934538749E+04   -0.26637E-02   -0.30670E-02  1932   0.191E-01    0.145E-01
DAV:   3    -0.242934521253E+04    0.17496E-03   -0.77276E-04  2076   0.330E-02    0.966E-02
DAV:   4    -0.242934525107E+04   -0.38542E-04   -0.17658E-03  2364   0.357E-02    0.108E-01
DAV:   5    -0.242934511316E+04    0.13791E-03   -0.10959E-03  2292   0.293E-02    0.295E-02
DAV:   6    -0.242934511855E+04   -0.53955E-05   -0.13753E-04  1986   0.125E-02    0.207E-02
DAV:   7    -0.242934511375E+04    0.48061E-05   -0.24853E-05  1239   0.663E-03 
 400 F= -.24293451E+04 E0= -.24294296E+04  d E =-.338019E-02
 curvature:  -8.96 expect dE=-0.102E+00 dE for cont linesearch -0.573E-07
 trial: gam= 0.71236 g(F)=  0.114E-01 g(S)=  0.000E+00 ort = 0.506E-04 (trialstep = 0.378E+00)
 search vector abs. value=  0.215E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242934389470E+04    0.12239E-02   -0.24498E+00  1704   0.189E+00    0.354E-01
DAV:   2    -0.242934848273E+04   -0.45880E-02   -0.52994E-02  1950   0.252E-01    0.190E-01
DAV:   3    -0.242934814931E+04    0.33342E-03   -0.10767E-03  2076   0.424E-02    0.123E-01
DAV:   4    -0.242934823420E+04   -0.84891E-04   -0.27197E-03  2328   0.477E-02    0.142E-01
DAV:   5    -0.242934798330E+04    0.25090E-03   -0.16948E-03  2364   0.356E-02    0.337E-02
DAV:   6    -0.242934799837E+04   -0.15061E-04   -0.18005E-04  1995   0.145E-02    0.252E-02
DAV:   7    -0.242934799302E+04    0.53459E-05   -0.48088E-05  1698   0.857E-03 
 401 F= -.24293480E+04 E0= -.24294321E+04  d E =-.287927E-02
 trial-energy change:   -0.002879  1 .order   -0.002857   -0.004339   -0.001376
 step:   0.5538(harm=  0.5538)  dis= 0.00724  next Energy= -2429.348290 (dE=-0.318E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242934740279E+04    0.59558E-03   -0.52854E-01  1704   0.877E-01    0.167E-01
DAV:   2    -0.242934840146E+04   -0.99867E-03   -0.11536E-02  1959   0.118E-01    0.882E-02
DAV:   3    -0.242934832827E+04    0.73181E-04   -0.23821E-04  2085   0.203E-02    0.569E-02
DAV:   4    -0.242934833955E+04   -0.11273E-04   -0.55158E-04  2292   0.224E-02    0.633E-02
DAV:   5    -0.242934828973E+04    0.49820E-04   -0.38380E-04  2292   0.168E-02    0.183E-02
DAV:   6    -0.242934829082E+04   -0.10972E-05   -0.48013E-05  1572   0.715E-03 
 402 F= -.24293483E+04 E0= -.24294320E+04  d E =-.317708E-02
 curvature:  -5.19 expect dE=-0.495E-01 dE for cont linesearch -0.885E-06
 trial: gam= 0.88931 g(F)=  0.955E-02 g(S)=  0.000E+00 ort =-0.191E-03 (trialstep = 0.413E+00)
 search vector abs. value=  0.179E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242934682095E+04    0.14688E-02   -0.24795E+00  1704   0.190E+00    0.345E-01
DAV:   2    -0.242935142455E+04   -0.46036E-02   -0.53245E-02  1950   0.253E-01    0.191E-01
DAV:   3    -0.242935109119E+04    0.33336E-03   -0.11835E-03  2067   0.421E-02    0.124E-01
DAV:   4    -0.242935112179E+04   -0.30606E-04   -0.23792E-03  2292   0.463E-02    0.124E-01
DAV:   5    -0.242935093914E+04    0.18266E-03   -0.16694E-03  2328   0.353E-02    0.430E-02
DAV:   6    -0.242935093894E+04    0.19875E-06   -0.25821E-04  2013   0.149E-02    0.268E-02
DAV:   7    -0.242935093173E+04    0.72111E-05   -0.49344E-05  1689   0.876E-03 
 403 F= -.24293509E+04 E0= -.24294344E+04  d E =-.264090E-02
 trial-energy change:   -0.002641  1 .order   -0.002646   -0.003878   -0.001414
 step:   0.6505(harm=  0.6505)  dis= 0.00750  next Energy= -2429.351343 (dE=-0.305E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242934994854E+04    0.99040E-03   -0.81766E-01  1704   0.109E+00    0.200E-01
DAV:   2    -0.242935148720E+04   -0.15387E-02   -0.17708E-02  1950   0.146E-01    0.109E-01
DAV:   3    -0.242935137746E+04    0.10975E-03   -0.37134E-04  2067   0.242E-02    0.701E-02
DAV:   4    -0.242935137871E+04   -0.12489E-05   -0.72357E-04  2229   0.271E-02    0.633E-02
DAV:   5    -0.242935132991E+04    0.48796E-04   -0.52166E-04  2292   0.192E-02    0.252E-02
DAV:   6    -0.242935132809E+04    0.18185E-05   -0.74176E-05  1725   0.813E-03 
 404 F= -.24293513E+04 E0= -.24294347E+04  d E =-.303727E-02
 curvature:  -6.21 expect dE=-0.620E-01 dE for cont linesearch -0.192E-06
 trial: gam= 1.00048 g(F)=  0.998E-02 g(S)=  0.000E+00 ort =-0.744E-04 (trialstep = 0.436E+00)
 search vector abs. value=  0.189E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242934934747E+04    0.19824E-02   -0.28652E+00  1704   0.204E+00    0.383E-01
DAV:   2    -0.242935460489E+04   -0.52574E-02   -0.61646E-02  1950   0.272E-01    0.207E-01
DAV:   3    -0.242935420747E+04    0.39742E-03   -0.19209E-03  2076   0.499E-02    0.138E-01
DAV:   4    -0.242935418006E+04    0.27409E-04   -0.31946E-03  2328   0.479E-02    0.128E-01
DAV:   5    -0.242935400575E+04    0.17431E-03   -0.20406E-03  2265   0.394E-02    0.532E-02
DAV:   6    -0.242935399108E+04    0.14675E-04   -0.35838E-04  2040   0.190E-02    0.292E-02
DAV:   7    -0.242935398166E+04    0.94119E-05   -0.61464E-05  1941   0.102E-02 
 405 F= -.24293540E+04 E0= -.24294383E+04  d E =-.265357E-02
 trial-energy change:   -0.002654  1 .order   -0.002651   -0.004322   -0.000979
 step:   0.5642(harm=  0.5642)  dis= 0.00645  next Energy= -2429.354122 (dE=-0.279E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242935369510E+04    0.29598E-03   -0.24596E-01  1704   0.598E-01    0.115E-01
DAV:   2    -0.242935415230E+04   -0.45720E-03   -0.53671E-03  1977   0.805E-02    0.605E-02
DAV:   3    -0.242935411512E+04    0.37176E-04   -0.15249E-04  2094   0.158E-02    0.396E-02
DAV:   4    -0.242935410751E+04    0.76142E-05   -0.22552E-04  2085   0.152E-02    0.326E-02
DAV:   5    -0.242935408931E+04    0.18196E-04   -0.13816E-04  1968   0.124E-02    0.121E-02
DAV:   6    -0.242935408912E+04    0.19532E-06   -0.30379E-05  1329   0.593E-03 
 406 F= -.24293541E+04 E0= -.24294388E+04  d E =-.276103E-02
 curvature:  -5.39 expect dE=-0.492E-01 dE for cont linesearch -0.155E-05
 trial: gam= 0.93210 g(F)=  0.913E-02 g(S)=  0.000E+00 ort =-0.233E-03 (trialstep = 0.462E+00)
 search vector abs. value=  0.173E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242935207431E+04    0.20150E-02   -0.28768E+00  1704   0.204E+00    0.372E-01
DAV:   2    -0.242935739652E+04   -0.53222E-02   -0.61353E-02  1932   0.270E-01    0.207E-01
DAV:   3    -0.242935701761E+04    0.37891E-03   -0.13180E-03  2076   0.472E-02    0.136E-01
DAV:   4    -0.242935701239E+04    0.52199E-05   -0.17335E-03  2157   0.469E-02    0.118E-01
DAV:   5    -0.242935686266E+04    0.14973E-03   -0.16840E-03  2211   0.388E-02    0.627E-02
DAV:   6    -0.242935683268E+04    0.29983E-04   -0.48508E-04  2112   0.181E-02    0.278E-02
DAV:   7    -0.242935682707E+04    0.56133E-05   -0.52216E-05  1716   0.991E-03 
 407 F= -.24293568E+04 E0= -.24294414E+04  d E =-.273795E-02
 trial-energy change:   -0.002738  1 .order   -0.002742   -0.004119   -0.001365
 step:   0.6908(harm=  0.6908)  dis= 0.00779  next Energy= -2429.357169 (dE=-0.308E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242935593951E+04    0.89317E-03   -0.70644E-01  1704   0.101E+00    0.187E-01
DAV:   2    -0.242935727145E+04   -0.13319E-02   -0.15243E-02  1941   0.134E-01    0.102E-01
DAV:   3    -0.242935718162E+04    0.89826E-04   -0.31855E-04  2094   0.235E-02    0.667E-02
DAV:   4    -0.242935718145E+04    0.16837E-06   -0.42560E-04  2148   0.234E-02    0.562E-02
DAV:   5    -0.242935714398E+04    0.37473E-04   -0.35073E-04  2202   0.189E-02    0.288E-02
DAV:   6    -0.242935713809E+04    0.58930E-05   -0.10532E-04  1707   0.872E-03    0.140E-02
DAV:   7    -0.242935713625E+04    0.18405E-05   -0.13027E-05  1104   0.517E-03 
 408 F= -.24293571E+04 E0= -.24294417E+04  d E =-.304713E-02
 curvature:  -6.70 expect dE=-0.727E-01 dE for cont linesearch -0.524E-06
 trial: gam= 1.14891 g(F)=  0.108E-01 g(S)=  0.000E+00 ort =-0.116E-03 (trialstep = 0.368E+00)
 search vector abs. value=  0.239E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242935552136E+04    0.16167E-02   -0.26038E+00  1704   0.194E+00    0.357E-01
DAV:   2    -0.242936033778E+04   -0.48164E-02   -0.55814E-02  1950   0.259E-01    0.195E-01
DAV:   3    -0.242935997393E+04    0.36385E-03   -0.11582E-03  2085   0.444E-02    0.125E-01
DAV:   4    -0.242935998329E+04   -0.93575E-05   -0.23162E-03  2184   0.476E-02    0.122E-01
DAV:   5    -0.242935981765E+04    0.16564E-03   -0.18421E-03  2301   0.344E-02    0.481E-02
DAV:   6    -0.242935980908E+04    0.85692E-05   -0.28130E-04  2004   0.155E-02    0.279E-02
DAV:   7    -0.242935980125E+04    0.78288E-05   -0.53766E-05  1734   0.942E-03 
 409 F= -.24293598E+04 E0= -.24294438E+04  d E =-.266501E-02
 trial-energy change:   -0.002665  1 .order   -0.002670   -0.003939   -0.001402
 step:   0.5708(harm=  0.5708)  dis= 0.00769  next Energy= -2429.360194 (dE=-0.306E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242935884607E+04    0.96301E-03   -0.79600E-01  1704   0.107E+00    0.200E-01
DAV:   2    -0.242936033497E+04   -0.14889E-02   -0.17249E-02  1950   0.144E-01    0.108E-01
DAV:   3    -0.242936022162E+04    0.11335E-03   -0.36668E-04  2094   0.255E-02    0.687E-02
DAV:   4    -0.242936021140E+04    0.10215E-04   -0.68410E-04  2130   0.268E-02    0.584E-02
DAV:   5    -0.242936016435E+04    0.47053E-04   -0.47726E-04  2202   0.192E-02    0.225E-02
DAV:   6    -0.242936016287E+04    0.14770E-05   -0.73065E-05  1860   0.865E-03 
 410 F= -.24293602E+04 E0= -.24294437E+04  d E =-.302663E-02
 curvature:  -6.36 expect dE=-0.653E-01 dE for cont linesearch -0.249E-06
 trial: gam= 0.93767 g(F)=  0.103E-01 g(S)=  0.000E+00 ort =-0.967E-04 (trialstep = 0.408E+00)
 search vector abs. value=  0.220E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242935816733E+04    0.19970E-02   -0.29108E+00  1704   0.205E+00    0.377E-01
DAV:   2    -0.242936361872E+04   -0.54514E-02   -0.63243E-02  1941   0.275E-01    0.213E-01
DAV:   3    -0.242936328280E+04    0.33591E-03   -0.26693E-03  2085   0.536E-02    0.150E-01
DAV:   4    -0.242936319086E+04    0.91940E-04   -0.27537E-03  2301   0.465E-02    0.128E-01
DAV:   5    -0.242936307213E+04    0.11873E-03   -0.19782E-03  2238   0.438E-02    0.731E-02
DAV:   6    -0.242936302460E+04    0.47537E-04   -0.69088E-04  2067   0.224E-02    0.296E-02
DAV:   7    -0.242936301920E+04    0.53938E-05   -0.70054E-05  1842   0.104E-02 
 411 F= -.24293630E+04 E0= -.24294471E+04  d E =-.285633E-02
 trial-energy change:   -0.002856  1 .order   -0.002846   -0.004151   -0.001542
 step:   0.6494(harm=  0.6494)  dis= 0.00832  next Energy= -2429.363465 (dE=-0.330E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242936173690E+04    0.12877E-02   -0.10169E+00  1704   0.121E+00    0.224E-01
DAV:   2    -0.242936366685E+04   -0.19299E-02   -0.22274E-02  1950   0.163E-01    0.126E-01
DAV:   3    -0.242936354911E+04    0.11774E-03   -0.89772E-04  2085   0.322E-02    0.893E-02
DAV:   4    -0.242936351672E+04    0.32389E-04   -0.96398E-04  2301   0.281E-02    0.765E-02
DAV:   5    -0.242936347091E+04    0.45814E-04   -0.71275E-04  2229   0.267E-02    0.443E-02
DAV:   6    -0.242936345210E+04    0.18811E-04   -0.25446E-04  2067   0.138E-02    0.181E-02
DAV:   7    -0.242936344925E+04    0.28510E-05   -0.24705E-05  1356   0.665E-03 
 412 F= -.24293634E+04 E0= -.24294481E+04  d E =-.328637E-02
 curvature:  -7.03 expect dE=-0.741E-01 dE for cont linesearch -0.261E-06
 trial: gam= 1.01939 g(F)=  0.105E-01 g(S)=  0.000E+00 ort =-0.905E-04 (trialstep = 0.420E+00)
 search vector abs. value=  0.239E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242936065956E+04    0.27925E-02   -0.33381E+00  1704   0.220E+00    0.402E-01
DAV:   2    -0.242936690353E+04   -0.62440E-02   -0.71829E-02  1914   0.292E-01    0.223E-01
DAV:   3    -0.242936647279E+04    0.43074E-03   -0.17545E-03  2076   0.505E-02    0.147E-01
DAV:   4    -0.242936652633E+04   -0.53547E-04   -0.33059E-03  2265   0.533E-02    0.152E-01
DAV:   5    -0.242936625139E+04    0.27494E-03   -0.23356E-03  2256   0.443E-02    0.488E-02
DAV:   6    -0.242936625600E+04   -0.46040E-05   -0.38630E-04  2004   0.193E-02    0.314E-02
DAV:   7    -0.242936624536E+04    0.10640E-04   -0.62956E-05  1824   0.993E-03    0.194E-02
DAV:   8    -0.242936624156E+04    0.37960E-05   -0.24474E-05  1356   0.660E-03 
 413 F= -.24293662E+04 E0= -.24294511E+04  d E =-.279232E-02
 trial-energy change:   -0.002792  1 .order   -0.002819   -0.004392   -0.001245
 step:   0.5865(harm=  0.5865)  dis= 0.00754  next Energy= -2429.366514 (dE=-0.306E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242936559699E+04    0.64837E-03   -0.52255E-01  1704   0.871E-01    0.160E-01
DAV:   2    -0.242936658022E+04   -0.98323E-03   -0.11301E-02  1941   0.116E-01    0.879E-02
DAV:   3    -0.242936651265E+04    0.67576E-04   -0.27226E-04  2076   0.201E-02    0.580E-02
DAV:   4    -0.242936652084E+04   -0.81895E-05   -0.50324E-04  2283   0.212E-02    0.606E-02
DAV:   5    -0.242936647874E+04    0.42092E-04   -0.37132E-04  2265   0.175E-02    0.209E-02
DAV:   6    -0.242936647802E+04    0.72441E-06   -0.60772E-05  1590   0.804E-03 
 414 F= -.24293665E+04 E0= -.24294513E+04  d E =-.302877E-02
 curvature:  -6.71 expect dE=-0.708E-01 dE for cont linesearch -0.437E-06
 trial: gam= 0.99161 g(F)=  0.106E-01 g(S)=  0.000E+00 ort =-0.125E-03 (trialstep = 0.442E+00)
 search vector abs. value=  0.245E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242936301973E+04    0.34590E-02   -0.38789E+00  1704   0.237E+00    0.437E-01
DAV:   2    -0.242937026692E+04   -0.72472E-02   -0.83864E-02  1941   0.317E-01    0.237E-01
DAV:   3    -0.242936974738E+04    0.51955E-03   -0.18451E-03  2085   0.540E-02    0.152E-01
DAV:   4    -0.242936975367E+04   -0.62967E-05   -0.34478E-03  2211   0.598E-02    0.144E-01
DAV:   5    -0.242936952076E+04    0.23291E-03   -0.28645E-03  2274   0.443E-02    0.596E-02
DAV:   6    -0.242936950792E+04    0.12841E-04   -0.42632E-04  1995   0.193E-02    0.345E-02
DAV:   7    -0.242936949673E+04    0.11194E-04   -0.76870E-05  1932   0.108E-02    0.211E-02
DAV:   8    -0.242936949004E+04    0.66895E-05   -0.23600E-05  1509   0.728E-03 
 415 F= -.24293695E+04 E0= -.24294535E+04  d E =-.301202E-02
 trial-energy change:   -0.003012  1 .order   -0.003030   -0.004610   -0.001449
 step:   0.6444(harm=  0.6444)  dis= 0.00861  next Energy= -2429.369840 (dE=-0.336E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242936840269E+04    0.10940E-02   -0.81550E-01  1704   0.109E+00    0.200E-01
DAV:   2    -0.242936992805E+04   -0.15254E-02   -0.17664E-02  1950   0.146E-01    0.109E-01
DAV:   3    -0.242936981189E+04    0.11616E-03   -0.36419E-04  2094   0.252E-02    0.693E-02
DAV:   4    -0.242936980064E+04    0.11251E-04   -0.66050E-04  2211   0.284E-02    0.616E-02
DAV:   5    -0.242936975484E+04    0.45794E-04   -0.54028E-04  2256   0.202E-02    0.264E-02
DAV:   6    -0.242936975119E+04    0.36506E-05   -0.82989E-05  1815   0.905E-03 
 416 F= -.24293698E+04 E0= -.24294532E+04  d E =-.327317E-02
 curvature:  -7.58 expect dE=-0.889E-01 dE for cont linesearch -0.544E-05
 trial: gam= 1.14165 g(F)=  0.117E-01 g(S)=  0.000E+00 ort =-0.420E-03 (trialstep = 0.358E+00)
 search vector abs. value=  0.331E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242936686838E+04    0.28865E-02   -0.33959E+00  1704   0.222E+00    0.403E-01
DAV:   2    -0.242937320600E+04   -0.63376E-02   -0.72834E-02  1923   0.295E-01    0.220E-01
DAV:   3    -0.242937277080E+04    0.43520E-03   -0.13736E-03  2076   0.470E-02    0.139E-01
DAV:   4    -0.242937269563E+04    0.75173E-04   -0.21698E-03  2112   0.534E-02    0.910E-02
DAV:   5    -0.242937261074E+04    0.84887E-04   -0.15027E-03  2175   0.320E-02    0.444E-02
DAV:   6    -0.242937259990E+04    0.10839E-04   -0.16275E-04  2004   0.132E-02    0.288E-02
DAV:   7    -0.242937259324E+04    0.66629E-05   -0.54970E-05  1536   0.859E-03 
 417 F= -.24293726E+04 E0= -.24294564E+04  d E =-.284205E-02
 trial-energy change:   -0.002842  1 .order   -0.002808   -0.004030   -0.001586
 step:   0.5903(harm=  0.5903)  dis= 0.00995  next Energy= -2429.373073 (dE=-0.332E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242937067731E+04    0.19226E-02   -0.14306E+00  1704   0.144E+00    0.263E-01
DAV:   2    -0.242937337308E+04   -0.26958E-02   -0.30826E-02  1923   0.192E-01    0.142E-01
DAV:   3    -0.242937318950E+04    0.18359E-03   -0.55060E-04  2076   0.307E-02    0.896E-02
DAV:   4    -0.242937315698E+04    0.32519E-04   -0.86512E-04  2076   0.356E-02    0.528E-02
DAV:   5    -0.242937311962E+04    0.37352E-04   -0.56829E-04  2058   0.210E-02    0.241E-02
DAV:   6    -0.242937311565E+04    0.39737E-05   -0.50033E-05  1716   0.819E-03 
 418 F= -.24293731E+04 E0= -.24294572E+04  d E =-.336446E-02
 curvature:  -8.67 expect dE=-0.933E-01 dE for cont linesearch -0.211E-07
 trial: gam= 0.79362 g(F)=  0.108E-01 g(S)=  0.000E+00 ort =-0.284E-04 (trialstep = 0.404E+00)
 search vector abs. value=  0.219E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242937105709E+04    0.20625E-02   -0.27727E+00  1704   0.200E+00    0.372E-01
DAV:   2    -0.242937620824E+04   -0.51512E-02   -0.59919E-02  1950   0.268E-01    0.203E-01
DAV:   3    -0.242937582115E+04    0.38710E-03   -0.11643E-03  2076   0.465E-02    0.128E-01
DAV:   4    -0.242937572457E+04    0.96573E-04   -0.14780E-03  2058   0.504E-02    0.741E-02
DAV:   5    -0.242937564946E+04    0.75111E-04   -0.85473E-04  2076   0.304E-02    0.334E-02
DAV:   6    -0.242937564056E+04    0.89068E-05   -0.10848E-04  2031   0.132E-02    0.256E-02
DAV:   7    -0.242937563416E+04    0.63928E-05   -0.47406E-05  1662   0.860E-03 
 419 F= -.24293756E+04 E0= -.24294608E+04  d E =-.251851E-02
 trial-energy change:   -0.002519  1 .order   -0.002528   -0.004344   -0.000712
 step:   0.4838(harm=  0.4838)  dis= 0.00686  next Energy= -2429.375714 (dE=-0.260E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242937551274E+04    0.12782E-03   -0.10693E-01  1716   0.394E-01    0.756E-02
DAV:   2    -0.242937571451E+04   -0.20178E-03   -0.23696E-03  1968   0.536E-02    0.411E-02
DAV:   3    -0.242937570161E+04    0.12904E-04   -0.10653E-04  1914   0.122E-02    0.326E-02
DAV:   4    -0.242937569579E+04    0.58212E-05   -0.13020E-04  1554   0.984E-03    0.277E-02
DAV:   5    -0.242937568371E+04    0.12079E-04   -0.60394E-05  1599   0.105E-02    0.740E-03
DAV:   6    -0.242937568383E+04   -0.12082E-06   -0.20427E-05  1311   0.508E-03 
 420 F= -.24293757E+04 E0= -.24294611E+04  d E =-.256818E-02
 curvature:  -4.93 expect dE=-0.399E-01 dE for cont linesearch -0.432E-07
 trial: gam= 0.76090 g(F)=  0.810E-02 g(S)=  0.000E+00 ort =-0.438E-04 (trialstep = 0.420E+00)
 search vector abs. value=  0.135E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242937500550E+04    0.67821E-03   -0.18285E+00  1704   0.163E+00    0.305E-01
DAV:   2    -0.242937840676E+04   -0.34013E-02   -0.39569E-02  1959   0.218E-01    0.169E-01
DAV:   3    -0.242937817377E+04    0.23299E-03   -0.12431E-03  2094   0.408E-02    0.118E-01
DAV:   4    -0.242937818125E+04   -0.74855E-05   -0.18907E-03  2400   0.383E-02    0.123E-01
DAV:   5    -0.242937803948E+04    0.14178E-03   -0.15841E-03  2283   0.341E-02    0.466E-02
DAV:   6    -0.242937802633E+04    0.13145E-04   -0.31570E-04  2031   0.168E-02    0.231E-02
DAV:   7    -0.242937802149E+04    0.48434E-05   -0.45143E-05  1734   0.898E-03 
 421 F= -.24293780E+04 E0= -.24294630E+04  d E =-.233766E-02
 trial-energy change:   -0.002338  1 .order   -0.002338   -0.003389   -0.001286
 step:   0.6775(harm=  0.6775)  dis= 0.00731  next Energy= -2429.378415 (dE=-0.273E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242937724451E+04    0.78182E-03   -0.68476E-01  1704   0.996E-01    0.189E-01
DAV:   2    -0.242937853428E+04   -0.12898E-02   -0.14960E-02  1959   0.134E-01    0.103E-01
DAV:   3    -0.242937844547E+04    0.88814E-04   -0.46829E-04  2085   0.252E-02    0.711E-02
DAV:   4    -0.242937844896E+04   -0.34879E-05   -0.75286E-04  2400   0.239E-02    0.749E-02
DAV:   5    -0.242937839183E+04    0.57125E-04   -0.56152E-04  2247   0.209E-02    0.278E-02
DAV:   6    -0.242937838712E+04    0.47160E-05   -0.11854E-04  1959   0.104E-02    0.144E-02
DAV:   7    -0.242937838432E+04    0.27976E-05   -0.16839E-05  1248   0.599E-03 
 422 F= -.24293784E+04 E0= -.24294629E+04  d E =-.270049E-02
 curvature:  -5.66 expect dE=-0.529E-01 dE for cont linesearch -0.752E-06
 trial: gam= 1.14051 g(F)=  0.934E-02 g(S)=  0.000E+00 ort =-0.134E-03 (trialstep = 0.345E+00)
 search vector abs. value=  0.184E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242937776858E+04    0.61854E-03   -0.17263E+00  1704   0.158E+00    0.296E-01
DAV:   2    -0.242938098169E+04   -0.32131E-02   -0.37253E-02  1932   0.211E-01    0.162E-01
DAV:   3    -0.242938075231E+04    0.22938E-03   -0.94607E-04  2085   0.388E-02    0.110E-01
DAV:   4    -0.242938076595E+04   -0.13639E-04   -0.14692E-03  2328   0.380E-02    0.113E-01
DAV:   5    -0.242938063553E+04    0.13042E-03   -0.14040E-03  2247   0.327E-02    0.467E-02
DAV:   6    -0.242938062111E+04    0.14418E-04   -0.29255E-04  2004   0.161E-02    0.219E-02
DAV:   7    -0.242938061688E+04    0.42267E-05   -0.39706E-05  1635   0.857E-03 
 423 F= -.24293806E+04 E0= -.24294648E+04  d E =-.223256E-02
 trial-energy change:   -0.002233  1 .order   -0.002239   -0.003170   -0.001308
 step:   0.5873(harm=  0.5873)  dis= 0.00760  next Energy= -2429.381083 (dE=-0.270E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242937965606E+04    0.96505E-03   -0.85280E-01  1704   0.111E+00    0.210E-01
DAV:   2    -0.242938125671E+04   -0.16007E-02   -0.18511E-02  1941   0.149E-01    0.114E-01
DAV:   3    -0.242938114586E+04    0.11085E-03   -0.48064E-04  2094   0.279E-02    0.777E-02
DAV:   4    -0.242938114777E+04   -0.19062E-05   -0.70501E-04  2310   0.270E-02    0.776E-02
DAV:   5    -0.242938108513E+04    0.62642E-04   -0.65686E-04  2220   0.235E-02    0.335E-02
DAV:   6    -0.242938107677E+04    0.83554E-05   -0.15311E-04  1986   0.117E-02    0.157E-02
DAV:   7    -0.242938107407E+04    0.26997E-05   -0.19894E-05  1293   0.625E-03 
 424 F= -.24293811E+04 E0= -.24294650E+04  d E =-.268975E-02
 curvature:  -5.89 expect dE=-0.548E-01 dE for cont linesearch -0.238E-06
 trial: gam= 0.93898 g(F)=  0.929E-02 g(S)=  0.000E+00 ort = 0.864E-04 (trialstep = 0.393E+00)
 search vector abs. value=  0.172E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242938019181E+04    0.88496E-03   -0.20481E+00  1704   0.172E+00    0.325E-01
DAV:   2    -0.242938398018E+04   -0.37884E-02   -0.44112E-02  1950   0.230E-01    0.176E-01
DAV:   3    -0.242938368693E+04    0.29325E-03   -0.10371E-03  2085   0.411E-02    0.113E-01
DAV:   4    -0.242938369514E+04   -0.82077E-05   -0.22075E-03  2319   0.441E-02    0.113E-01
DAV:   5    -0.242938354916E+04    0.14598E-03   -0.14354E-03  2328   0.325E-02    0.379E-02
DAV:   6    -0.242938354941E+04   -0.24805E-06   -0.16466E-04  2004   0.142E-02    0.249E-02
DAV:   7    -0.242938354202E+04    0.73876E-05   -0.37231E-05  1617   0.820E-03 
 425 F= -.24293835E+04 E0= -.24294682E+04  d E =-.246795E-02
 trial-energy change:   -0.002468  1 .order   -0.002468   -0.003688   -0.001249
 step:   0.5948(harm=  0.5948)  dis= 0.00756  next Energy= -2429.383862 (dE=-0.279E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242938294371E+04    0.60571E-03   -0.53713E-01  1704   0.882E-01    0.169E-01
DAV:   2    -0.242938394126E+04   -0.99755E-03   -0.11649E-02  1959   0.118E-01    0.898E-02
DAV:   3    -0.242938386077E+04    0.80485E-04   -0.26110E-04  2085   0.222E-02    0.574E-02
DAV:   4    -0.242938385014E+04    0.10633E-04   -0.46580E-04  2202   0.236E-02    0.498E-02
DAV:   5    -0.242938381717E+04    0.32969E-04   -0.32955E-04  2220   0.172E-02    0.202E-02
DAV:   6    -0.242938381567E+04    0.15015E-05   -0.49925E-05  1554   0.772E-03 
 426 F= -.24293838E+04 E0= -.24294690E+04  d E =-.274160E-02
 curvature:  -5.46 expect dE=-0.508E-01 dE for cont linesearch -0.202E-05
 trial: gam= 1.03394 g(F)=  0.930E-02 g(S)=  0.000E+00 ort =-0.252E-03 (trialstep = 0.387E+00)
 search vector abs. value=  0.193E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242938260465E+04    0.12125E-02   -0.22008E+00  1704   0.178E+00    0.333E-01
DAV:   2    -0.242938672594E+04   -0.41213E-02   -0.47386E-02  1923   0.238E-01    0.181E-01
DAV:   3    -0.242938643530E+04    0.29064E-03   -0.83005E-04  2085   0.386E-02    0.114E-01
DAV:   4    -0.242938638630E+04    0.48998E-04   -0.11412E-03  2049   0.436E-02    0.667E-02
DAV:   5    -0.242938633182E+04    0.54482E-04   -0.67511E-04  2067   0.258E-02    0.308E-02
DAV:   6    -0.242938632665E+04    0.51745E-05   -0.96620E-05  1905   0.105E-02 
 427 F= -.24293863E+04 E0= -.24294714E+04  d E =-.251098E-02
 trial-energy change:   -0.002511  1 .order   -0.002481   -0.003500   -0.001462
 step:   0.6651(harm=  0.6651)  dis= 0.00913  next Energy= -2429.386822 (dE=-0.301E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242938489970E+04    0.14321E-02   -0.11338E+00  1704   0.128E+00    0.244E-01
DAV:   2    -0.242938705574E+04   -0.21560E-02   -0.24678E-02  1923   0.172E-01    0.131E-01
DAV:   3    -0.242938692409E+04    0.13165E-03   -0.55529E-04  2085   0.298E-02    0.872E-02
DAV:   4    -0.242938697316E+04   -0.49069E-04   -0.12230E-03  2418   0.320E-02    0.106E-01
DAV:   5    -0.242938685068E+04    0.12248E-03   -0.10005E-03  2319   0.262E-02    0.255E-02
DAV:   6    -0.242938685870E+04   -0.80188E-05   -0.10420E-04  1986   0.110E-02    0.181E-02
DAV:   7    -0.242938685572E+04    0.29752E-05   -0.19464E-05  1158   0.590E-03 
 428 F= -.24293869E+04 E0= -.24294718E+04  d E =-.304005E-02
 curvature:  -7.09 expect dE=-0.762E-01 dE for cont linesearch -0.611E-08
 trial: gam= 1.09644 g(F)=  0.108E-01 g(S)=  0.000E+00 ort = 0.129E-04 (trialstep = 0.352E+00)
 search vector abs. value=  0.242E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242938560031E+04    0.12584E-02   -0.23464E+00  1704   0.184E+00    0.347E-01
DAV:   2    -0.242939000270E+04   -0.44024E-02   -0.50932E-02  1941   0.247E-01    0.188E-01
DAV:   3    -0.242938968109E+04    0.32161E-03   -0.11030E-03  2076   0.437E-02    0.120E-01
DAV:   4    -0.242938964526E+04    0.35830E-04   -0.15829E-03  2112   0.449E-02    0.920E-02
DAV:   5    -0.242938953041E+04    0.11486E-03   -0.11555E-03  2121   0.337E-02    0.338E-02
DAV:   6    -0.242938953102E+04   -0.61479E-06   -0.19730E-04  2013   0.142E-02    0.269E-02
DAV:   7    -0.242938952344E+04    0.75854E-05   -0.37429E-05  1446   0.764E-03 
 429 F= -.24293895E+04 E0= -.24294738E+04  d E =-.266771E-02
 trial-energy change:   -0.002668  1 .order   -0.002657   -0.003790   -0.001525
 step:   0.5888(harm=  0.5888)  dis= 0.00918  next Energy= -2429.390026 (dE=-0.317E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242938822114E+04    0.13099E-02   -0.10634E+00  1704   0.124E+00    0.236E-01
DAV:   2    -0.242939022789E+04   -0.20067E-02   -0.23218E-02  1941   0.167E-01    0.126E-01
DAV:   3    -0.242939008038E+04    0.14751E-03   -0.48873E-04  2076   0.301E-02    0.811E-02
DAV:   4    -0.242939007355E+04    0.68270E-05   -0.69603E-04  2112   0.306E-02    0.688E-02
DAV:   5    -0.242939000586E+04    0.67691E-04   -0.51480E-04  2175   0.243E-02    0.292E-02
DAV:   6    -0.242939000235E+04    0.35125E-05   -0.12256E-04  2013   0.110E-02    0.195E-02
DAV:   7    -0.242938999710E+04    0.52540E-05   -0.20461E-05  1158   0.601E-03 
 430 F= -.24293900E+04 E0= -.24294737E+04  d E =-.314137E-02
 curvature:  -6.63 expect dE=-0.714E-01 dE for cont linesearch -0.137E-05
 trial: gam= 1.02666 g(F)=  0.108E-01 g(S)=  0.000E+00 ort =-0.224E-03 (trialstep = 0.364E+00)
 search vector abs. value=  0.266E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242938827197E+04    0.17304E-02   -0.26908E+00  1704   0.197E+00    0.368E-01
DAV:   2    -0.242939329748E+04   -0.50255E-02   -0.57989E-02  1914   0.263E-01    0.203E-01
DAV:   3    -0.242939295439E+04    0.34308E-03   -0.14804E-03  2085   0.467E-02    0.134E-01
DAV:   4    -0.242939294567E+04    0.87222E-05   -0.18365E-03  2193   0.457E-02    0.122E-01
DAV:   5    -0.242939278497E+04    0.16071E-03   -0.16038E-03  2202   0.397E-02    0.553E-02
DAV:   6    -0.242939276925E+04    0.15712E-04   -0.42027E-04  2058   0.184E-02    0.289E-02
DAV:   7    -0.242939276176E+04    0.74889E-05   -0.52220E-05  1644   0.913E-03 
 431 F= -.24293928E+04 E0= -.24294769E+04  d E =-.276467E-02
 trial-energy change:   -0.002765  1 .order   -0.002742   -0.003840   -0.001645
 step:   0.6372(harm=  0.6372)  dis= 0.01057  next Energy= -2429.393357 (dE=-0.336E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242939080514E+04    0.19641E-02   -0.15135E+00  1704   0.148E+00    0.279E-01
DAV:   2    -0.242939365633E+04   -0.28512E-02   -0.32839E-02  1923   0.198E-01    0.152E-01
DAV:   3    -0.242939346696E+04    0.18937E-03   -0.84457E-04  2085   0.356E-02    0.101E-01
DAV:   4    -0.242939346294E+04    0.40218E-05   -0.10786E-03  2184   0.348E-02    0.919E-02
DAV:   5    -0.242939336837E+04    0.94567E-04   -0.91937E-04  2184   0.304E-02    0.420E-02
DAV:   6    -0.242939335864E+04    0.97311E-05   -0.24567E-04  2031   0.142E-02    0.223E-02
DAV:   7    -0.242939335367E+04    0.49725E-05   -0.29085E-05  1302   0.707E-03 
 432 F= -.24293934E+04 E0= -.24294780E+04  d E =-.335657E-02
 curvature:  -8.03 expect dE=-0.911E-01 dE for cont linesearch -0.372E-06
 trial: gam= 1.00720 g(F)=  0.113E-01 g(S)=  0.000E+00 ort =-0.111E-03 (trialstep = 0.396E+00)
 search vector abs. value=  0.281E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242939086967E+04    0.24890E-02   -0.32705E+00  1704   0.217E+00    0.398E-01
DAV:   2    -0.242939690017E+04   -0.60305E-02   -0.70051E-02  1932   0.289E-01    0.225E-01
DAV:   3    -0.242939647358E+04    0.42659E-03   -0.17766E-03  2085   0.513E-02    0.146E-01
DAV:   4    -0.242939644982E+04    0.23763E-04   -0.21137E-03  2094   0.511E-02    0.122E-01
DAV:   5    -0.242939626650E+04    0.18331E-03   -0.17230E-03  2094   0.409E-02    0.529E-02
DAV:   6    -0.242939625534E+04    0.11164E-04   -0.41901E-04  1977   0.181E-02    0.335E-02
DAV:   7    -0.242939624296E+04    0.12384E-04   -0.60424E-05  1752   0.988E-03    0.195E-02
DAV:   8    -0.242939623828E+04    0.46814E-05   -0.26998E-05  1536   0.747E-03 
 433 F= -.24293962E+04 E0= -.24294814E+04  d E =-.288460E-02
 trial-energy change:   -0.002885  1 .order   -0.002910   -0.004454   -0.001366
 step:   0.5717(harm=  0.5717)  dis= 0.01001  next Energy= -2429.396565 (dE=-0.321E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242939547188E+04    0.77108E-03   -0.63967E-01  1704   0.960E-01    0.177E-01
DAV:   2    -0.242939665375E+04   -0.11819E-02   -0.13725E-02  1932   0.128E-01    0.995E-02
DAV:   3    -0.242939656890E+04    0.84850E-04   -0.32743E-04  2085   0.229E-02    0.645E-02
DAV:   4    -0.242939656344E+04    0.54550E-05   -0.37605E-04  2103   0.229E-02    0.535E-02
DAV:   5    -0.242939652804E+04    0.35404E-04   -0.31363E-04  2148   0.182E-02    0.259E-02
DAV:   6    -0.242939652393E+04    0.41050E-05   -0.93401E-05  1716   0.844E-03 
 434 F= -.24293965E+04 E0= -.24294820E+04  d E =-.317026E-02
 curvature:  -7.15 expect dE=-0.787E-01 dE for cont linesearch -0.261E-06
 trial: gam= 0.96175 g(F)=  0.110E-01 g(S)=  0.000E+00 ort =-0.101E-03 (trialstep = 0.431E+00)
 search vector abs. value=  0.271E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242939327054E+04    0.32575E-02   -0.37467E+00  1704   0.232E+00    0.434E-01
DAV:   2    -0.242940022441E+04   -0.69539E-02   -0.80671E-02  1932   0.311E-01    0.240E-01
DAV:   3    -0.242939973047E+04    0.49394E-03   -0.17836E-03  2094   0.528E-02    0.156E-01
DAV:   4    -0.242939989862E+04   -0.16814E-03   -0.45101E-03  2355   0.606E-02    0.202E-01
DAV:   5    -0.242939946826E+04    0.43036E-03   -0.36836E-03  2364   0.460E-02    0.460E-02
DAV:   6    -0.242939950128E+04   -0.33015E-04   -0.26349E-04  1977   0.185E-02    0.329E-02
DAV:   7    -0.242939949267E+04    0.86058E-05   -0.80421E-05  1932   0.107E-02 
 435 F= -.24293995E+04 E0= -.24294843E+04  d E =-.296874E-02
 trial-energy change:   -0.002969  1 .order   -0.002929   -0.004713   -0.001145
 step:   0.5699(harm=  0.5699)  dis= 0.01012  next Energy= -2429.399636 (dE=-0.311E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242939900033E+04    0.50095E-03   -0.38628E-01  1704   0.746E-01    0.142E-01
DAV:   2    -0.242939973414E+04   -0.73381E-03   -0.84625E-03  1950   0.101E-01    0.767E-02
DAV:   3    -0.242939968202E+04    0.52119E-04   -0.16591E-04  2076   0.175E-02    0.487E-02
DAV:   4    -0.242939968255E+04   -0.52396E-06   -0.36043E-04  2220   0.204E-02    0.468E-02
DAV:   5    -0.242939965653E+04    0.26019E-04   -0.26277E-04  2193   0.134E-02    0.170E-02
DAV:   6    -0.242939965559E+04    0.94411E-06   -0.28435E-05  1293   0.592E-03 
 436 F= -.24293997E+04 E0= -.24294841E+04  d E =-.313165E-02
 curvature:  -7.06 expect dE=-0.692E-01 dE for cont linesearch -0.629E-06
 trial: gam= 0.87811 g(F)=  0.980E-02 g(S)=  0.000E+00 ort =-0.155E-03 (trialstep = 0.459E+00)
 search vector abs. value=  0.218E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242939663216E+04    0.30244E-02   -0.34517E+00  1704   0.223E+00    0.427E-01
DAV:   2    -0.242940304322E+04   -0.64111E-02   -0.74577E-02  1905   0.299E-01    0.229E-01
DAV:   3    -0.242940257053E+04    0.47269E-03   -0.16415E-03  2076   0.522E-02    0.146E-01
DAV:   4    -0.242940252602E+04    0.44511E-04   -0.22850E-03  2139   0.536E-02    0.103E-01
DAV:   5    -0.242940236431E+04    0.16171E-03   -0.11711E-03  2085   0.364E-02    0.375E-02
DAV:   6    -0.242940236436E+04   -0.44733E-07   -0.23611E-04  2049   0.158E-02    0.319E-02
DAV:   7    -0.242940235511E+04    0.92469E-05   -0.70258E-05  1671   0.920E-03 
 437 F= -.24294024E+04 E0= -.24294866E+04  d E =-.269952E-02
 trial-energy change:   -0.002700  1 .order   -0.002696   -0.004438   -0.000953
 step:   0.5848(harm=  0.5848)  dis= 0.00963  next Energy= -2429.402482 (dE=-0.283E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242940203214E+04    0.33221E-03   -0.25878E-01  1704   0.612E-01    0.120E-01
DAV:   2    -0.242940252878E+04   -0.49663E-03   -0.57152E-03  1932   0.827E-02    0.629E-02
DAV:   3    -0.242940249652E+04    0.32261E-04   -0.16201E-04  2076   0.153E-02    0.418E-02
DAV:   4    -0.242940250051E+04   -0.39912E-05   -0.31325E-04  2247   0.154E-02    0.440E-02
DAV:   5    -0.242940247902E+04    0.21485E-04   -0.19473E-04  2112   0.126E-02    0.146E-02
DAV:   6    -0.242940247870E+04    0.32145E-06   -0.28248E-05  1311   0.572E-03 
 438 F= -.24294025E+04 E0= -.24294867E+04  d E =-.282312E-02
 curvature:  -6.60 expect dE=-0.669E-01 dE for cont linesearch -0.104E-06
 trial: gam= 1.00612 g(F)=  0.101E-01 g(S)=  0.000E+00 ort =-0.585E-04 (trialstep = 0.458E+00)
 search vector abs. value=  0.231E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242939951514E+04    0.29639E-02   -0.35276E+00  1704   0.225E+00    0.424E-01
DAV:   2    -0.242940603617E+04   -0.65210E-02   -0.75891E-02  1923   0.300E-01    0.234E-01
DAV:   3    -0.242940555841E+04    0.47776E-03   -0.17452E-03  2085   0.537E-02    0.151E-01
DAV:   4    -0.242940551022E+04    0.48190E-04   -0.25326E-03  2103   0.546E-02    0.106E-01
DAV:   5    -0.242940533533E+04    0.17488E-03   -0.12496E-03  2067   0.382E-02    0.330E-02
DAV:   6    -0.242940533420E+04    0.11272E-05   -0.16911E-04  2013   0.165E-02    0.269E-02
DAV:   7    -0.242940532815E+04    0.60497E-05   -0.55972E-05  1878   0.946E-03 
 439 F= -.24294053E+04 E0= -.24294901E+04  d E =-.284945E-02
 trial-energy change:   -0.002849  1 .order   -0.002850   -0.004612   -0.001089
 step:   0.5992(harm=  0.5992)  dis= 0.01033  next Energy= -2429.405497 (dE=-0.302E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242940490397E+04    0.43024E-03   -0.33756E-01  1704   0.697E-01    0.134E-01
DAV:   2    -0.242940553966E+04   -0.63569E-03   -0.73563E-03  1941   0.937E-02    0.730E-02
DAV:   3    -0.242940549914E+04    0.40514E-04   -0.20886E-04  2103   0.187E-02    0.509E-02
DAV:   4    -0.242940549718E+04    0.19695E-05   -0.29632E-04  2247   0.169E-02    0.490E-02
DAV:   5    -0.242940547236E+04    0.24810E-04   -0.26443E-04  2166   0.158E-02    0.226E-02
DAV:   6    -0.242940546741E+04    0.49521E-05   -0.69004E-05  1491   0.795E-03 
 440 F= -.24294055E+04 E0= -.24294905E+04  d E =-.298871E-02
 curvature:  -6.86 expect dE=-0.700E-01 dE for cont linesearch -0.152E-05
 trial: gam= 0.99903 g(F)=  0.102E-01 g(S)=  0.000E+00 ort =-0.226E-03 (trialstep = 0.467E+00)
 search vector abs. value=  0.240E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242940196827E+04    0.35041E-02   -0.38483E+00  1704   0.235E+00    0.448E-01
DAV:   2    -0.242940906982E+04   -0.71015E-02   -0.82614E-02  1941   0.314E-01    0.246E-01
DAV:   3    -0.242940858948E+04    0.48034E-03   -0.23040E-03  2103   0.590E-02    0.171E-01
DAV:   4    -0.242940865954E+04   -0.70067E-04   -0.40439E-03  2346   0.578E-02    0.188E-01
DAV:   5    -0.242940829393E+04    0.36561E-03   -0.34689E-03  2265   0.511E-02    0.570E-02
DAV:   6    -0.242940829719E+04   -0.32588E-05   -0.52636E-04  2004   0.230E-02    0.352E-02
DAV:   7    -0.242940828577E+04    0.11419E-04   -0.83632E-05  1932   0.120E-02    0.210E-02
DAV:   8    -0.242940828113E+04    0.46431E-05   -0.26443E-05  1428   0.707E-03 
 441 F= -.24294083E+04 E0= -.24294928E+04  d E =-.281372E-02
 trial-energy change:   -0.002814  1 .order   -0.002815   -0.004661   -0.000969
 step:   0.5898(harm=  0.5898)  dis= 0.01033  next Energy= -2429.408410 (dE=-0.294E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242940794921E+04    0.33656E-03   -0.26557E-01  1704   0.618E-01    0.119E-01
DAV:   2    -0.242940844642E+04   -0.49721E-03   -0.57623E-03  1959   0.831E-02    0.647E-02
DAV:   3    -0.242940841182E+04    0.34600E-04   -0.15623E-04  2085   0.159E-02    0.443E-02
DAV:   4    -0.242940841402E+04   -0.21948E-05   -0.25243E-04  2247   0.154E-02    0.463E-02
DAV:   5    -0.242940839060E+04    0.23417E-04   -0.21182E-04  2094   0.134E-02    0.168E-02
DAV:   6    -0.242940838922E+04    0.13837E-05   -0.44872E-05  1365   0.652E-03 
 442 F= -.24294084E+04 E0= -.24294927E+04  d E =-.292181E-02
 curvature:  -7.10 expect dE=-0.751E-01 dE for cont linesearch -0.993E-06
 trial: gam= 1.02515 g(F)=  0.106E-01 g(S)=  0.000E+00 ort =-0.183E-03 (trialstep = 0.450E+00)
 search vector abs. value=  0.263E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242940493734E+04    0.34533E-02   -0.39496E+00  1704   0.239E+00    0.449E-01
DAV:   2    -0.242941218488E+04   -0.72475E-02   -0.84184E-02  1932   0.317E-01    0.245E-01
DAV:   3    -0.242941166083E+04    0.52405E-03   -0.17362E-03  2076   0.545E-02    0.160E-01
DAV:   4    -0.242941180184E+04   -0.14101E-03   -0.38913E-03  2274   0.628E-02    0.183E-01
DAV:   5    -0.242941141562E+04    0.38622E-03   -0.34412E-03  2283   0.488E-02    0.595E-02
DAV:   6    -0.242941141798E+04   -0.23651E-05   -0.48796E-04  2004   0.204E-02    0.357E-02
DAV:   7    -0.242941140680E+04    0.11186E-04   -0.83268E-05  1923   0.113E-02    0.214E-02
DAV:   8    -0.242941140124E+04    0.55597E-05   -0.25512E-05  1356   0.695E-03 
 443 F= -.24294114E+04 E0= -.24294952E+04  d E =-.301202E-02
 trial-energy change:   -0.003012  1 .order   -0.003007   -0.004675   -0.001338
 step:   0.6298(harm=  0.6298)  dis= 0.01143  next Energy= -2429.411664 (dE=-0.327E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242941060463E+04    0.80217E-03   -0.63477E-01  1704   0.956E-01    0.181E-01
DAV:   2    -0.242941178008E+04   -0.11754E-02   -0.13612E-02  1932   0.127E-01    0.981E-02
DAV:   3    -0.242941169345E+04    0.86629E-04   -0.26909E-04  2076   0.223E-02    0.636E-02
DAV:   4    -0.242941171021E+04   -0.16766E-04   -0.53921E-04  2229   0.256E-02    0.704E-02
DAV:   5    -0.242941164987E+04    0.60340E-04   -0.48233E-04  2265   0.193E-02    0.226E-02
DAV:   6    -0.242941164995E+04   -0.79715E-07   -0.71864E-05  1725   0.816E-03 
 444 F= -.24294116E+04 E0= -.24294952E+04  d E =-.326073E-02
 curvature:  -7.95 expect dE=-0.957E-01 dE for cont linesearch -0.427E-06
 trial: gam= 1.11352 g(F)=  0.120E-01 g(S)=  0.000E+00 ort =-0.119E-03 (trialstep = 0.378E+00)
 search vector abs. value=  0.337E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242940873266E+04    0.29172E-02   -0.35549E+00  1704   0.226E+00    0.426E-01
DAV:   2    -0.242941533579E+04   -0.66031E-02   -0.76482E-02  1914   0.301E-01    0.235E-01
DAV:   3    -0.242941491341E+04    0.42238E-03   -0.20007E-03  2103   0.534E-02    0.163E-01
DAV:   4    -0.242941500845E+04   -0.95041E-04   -0.41713E-03  2400   0.555E-02    0.177E-01
DAV:   5    -0.242941463345E+04    0.37500E-03   -0.22191E-03  2238   0.471E-02    0.364E-02
DAV:   6    -0.242941466133E+04   -0.27882E-04   -0.32258E-04  1995   0.201E-02    0.305E-02
DAV:   7    -0.242941465299E+04    0.83461E-05   -0.59178E-05  1851   0.977E-03 
 445 F= -.24294147E+04 E0= -.24294988E+04  d E =-.300303E-02
 trial-energy change:   -0.003003  1 .order   -0.002989   -0.004498   -0.001479
 step:   0.5632(harm=  0.5632)  dis= 0.01162  next Energy= -2429.415001 (dE=-0.335E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242941356274E+04    0.10986E-02   -0.85386E-01  1704   0.111E+00    0.212E-01
DAV:   2    -0.242941516997E+04   -0.16072E-02   -0.18534E-02  1914   0.148E-01    0.115E-01
DAV:   3    -0.242941506831E+04    0.10166E-03   -0.44767E-04  2085   0.264E-02    0.776E-02
DAV:   4    -0.242941509510E+04   -0.26793E-04   -0.92007E-04  2409   0.279E-02    0.875E-02
DAV:   5    -0.242941500270E+04    0.92404E-04   -0.60123E-04  2274   0.234E-02    0.211E-02
DAV:   6    -0.242941500718E+04   -0.44813E-05   -0.93562E-05  1950   0.103E-02 
 446 F= -.24294150E+04 E0= -.24294996E+04  d E =-.335722E-02
 curvature:  -7.99 expect dE=-0.847E-01 dE for cont linesearch -0.254E-07
 trial: gam= 0.85967 g(F)=  0.106E-01 g(S)=  0.000E+00 ort =-0.328E-04 (trialstep = 0.415E+00)
 search vector abs. value=  0.260E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242941234654E+04    0.26562E-02   -0.32907E+00  1704   0.218E+00    0.412E-01
DAV:   2    -0.242941851270E+04   -0.61662E-02   -0.71858E-02  1932   0.293E-01    0.234E-01
DAV:   3    -0.242941816361E+04    0.34909E-03   -0.32746E-03  2103   0.610E-02    0.173E-01
DAV:   4    -0.242941800143E+04    0.16218E-03   -0.29009E-03  2265   0.510E-02    0.140E-01
DAV:   5    -0.242941788640E+04    0.11503E-03   -0.24034E-03  2184   0.468E-02    0.828E-02
DAV:   6    -0.242941781830E+04    0.68100E-04   -0.92442E-04  2103   0.252E-02    0.307E-02
DAV:   7    -0.242941781396E+04    0.43470E-05   -0.96609E-05  1950   0.125E-02 
 447 F= -.24294178E+04 E0= -.24295026E+04  d E =-.280678E-02
 trial-energy change:   -0.002807  1 .order   -0.002801   -0.004392   -0.001210
 step:   0.5730(harm=  0.5730)  dis= 0.01049  next Energy= -2429.418039 (dE=-0.303E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242941720617E+04    0.61213E-03   -0.47696E-01  1704   0.829E-01    0.160E-01
DAV:   2    -0.242941812358E+04   -0.91741E-03   -0.10584E-02  1932   0.112E-01    0.891E-02
DAV:   3    -0.242941807399E+04    0.49591E-04   -0.46212E-04  2094   0.235E-02    0.650E-02
DAV:   4    -0.242941805199E+04    0.21996E-04   -0.42536E-04  2211   0.198E-02    0.525E-02
DAV:   5    -0.242941803590E+04    0.16099E-04   -0.35254E-04  2157   0.182E-02    0.332E-02
DAV:   6    -0.242941802419E+04    0.11704E-04   -0.13433E-04  1689   0.970E-03    0.119E-02
DAV:   7    -0.242941802324E+04    0.95517E-06   -0.14453E-05  1167   0.536E-03 
 448 F= -.24294180E+04 E0= -.24295029E+04  d E =-.301606E-02
 curvature:  -7.04 expect dE=-0.729E-01 dE for cont linesearch -0.102E-06
 trial: gam= 0.99374 g(F)=  0.104E-01 g(S)=  0.000E+00 ort =-0.613E-04 (trialstep = 0.435E+00)
 search vector abs. value=  0.267E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242941462333E+04    0.34009E-02   -0.37940E+00  1704   0.234E+00    0.435E-01
DAV:   2    -0.242942166801E+04   -0.70447E-02   -0.81913E-02  1932   0.311E-01    0.243E-01
DAV:   3    -0.242942117514E+04    0.49288E-03   -0.23794E-03  2085   0.579E-02    0.160E-01
DAV:   4    -0.242942109947E+04    0.75670E-04   -0.25004E-03  2094   0.530E-02    0.126E-01
DAV:   5    -0.242942092449E+04    0.17497E-03   -0.19485E-03  2112   0.462E-02    0.597E-02
DAV:   6    -0.242942090587E+04    0.18623E-04   -0.51082E-04  2058   0.215E-02    0.362E-02
DAV:   7    -0.242942089239E+04    0.13477E-04   -0.73738E-05  1824   0.107E-02    0.222E-02
DAV:   8    -0.242942088713E+04    0.52605E-05   -0.40290E-05  1743   0.793E-03 
 449 F= -.24294209E+04 E0= -.24295050E+04  d E =-.286390E-02
 trial-energy change:   -0.002864  1 .order   -0.002895   -0.004479   -0.001311
 step:   0.6149(harm=  0.6149)  dis= 0.01141  next Energy= -2429.421189 (dE=-0.317E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242942002656E+04    0.86583E-03   -0.64920E-01  1704   0.967E-01    0.181E-01
DAV:   2    -0.242942124024E+04   -0.12137E-02   -0.14099E-02  1932   0.129E-01    0.100E-01
DAV:   3    -0.242942115426E+04    0.85983E-04   -0.38255E-04  2085   0.245E-02    0.661E-02
DAV:   4    -0.242942114212E+04    0.12136E-04   -0.43468E-04  2121   0.227E-02    0.528E-02
DAV:   5    -0.242942110953E+04    0.32590E-04   -0.32094E-04  2202   0.200E-02    0.284E-02
DAV:   6    -0.242942110361E+04    0.59253E-05   -0.10506E-04  1887   0.967E-03    0.149E-02
DAV:   7    -0.242942110095E+04    0.26570E-05   -0.12892E-05  1113   0.493E-03 
 450 F= -.24294211E+04 E0= -.24295048E+04  d E =-.307772E-02
 curvature:  -7.97 expect dE=-0.910E-01 dE for cont linesearch -0.404E-05
 trial: gam= 1.10440 g(F)=  0.114E-01 g(S)=  0.000E+00 ort =-0.368E-03 (trialstep = 0.374E+00)
 search vector abs. value=  0.336E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242941784281E+04    0.32608E-02   -0.35956E+00  1704   0.228E+00    0.426E-01
DAV:   2    -0.242942453880E+04   -0.66960E-02   -0.77522E-02  1905   0.303E-01    0.231E-01
DAV:   3    -0.242942406179E+04    0.47701E-03   -0.15829E-03  2076   0.513E-02    0.148E-01
DAV:   4    -0.242942403977E+04    0.22027E-04   -0.23235E-03  2121   0.549E-02    0.119E-01
DAV:   5    -0.242942387505E+04    0.16472E-03   -0.17556E-03  2202   0.401E-02    0.539E-02
DAV:   6    -0.242942386170E+04    0.13348E-04   -0.32723E-04  2094   0.177E-02    0.329E-02
DAV:   7    -0.242942385214E+04    0.95650E-05   -0.62147E-05  1689   0.969E-03 
 451 F= -.24294239E+04 E0= -.24295076E+04  d E =-.275118E-02
 trial-energy change:   -0.002751  1 .order   -0.002734   -0.004119   -0.001349
 step:   0.5559(harm=  0.5559)  dis= 0.01156  next Energy= -2429.424163 (dE=-0.306E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242942271622E+04    0.11455E-02   -0.85244E-01  1704   0.111E+00    0.212E-01
DAV:   2    -0.242942433556E+04   -0.16193E-02   -0.18628E-02  1905   0.149E-01    0.112E-01
DAV:   3    -0.242942422767E+04    0.10790E-03   -0.36271E-04  2076   0.255E-02    0.712E-02
DAV:   4    -0.242942421639E+04    0.11275E-04   -0.48922E-04  2076   0.269E-02    0.486E-02
DAV:   5    -0.242942418300E+04    0.33396E-04   -0.31566E-04  2085   0.185E-02    0.194E-02
DAV:   6    -0.242942418202E+04    0.97672E-06   -0.46283E-05  1698   0.772E-03 
 452 F= -.24294242E+04 E0= -.24295080E+04  d E =-.308107E-02
 curvature:  -8.48 expect dE=-0.916E-01 dE for cont linesearch -0.116E-06
 trial: gam= 0.85518 g(F)=  0.108E-01 g(S)=  0.000E+00 ort =-0.679E-04 (trialstep = 0.410E+00)
 search vector abs. value=  0.257E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242942138368E+04    0.27993E-02   -0.32844E+00  1704   0.218E+00    0.409E-01
DAV:   2    -0.242942755803E+04   -0.61743E-02   -0.71459E-02  1932   0.292E-01    0.222E-01
DAV:   3    -0.242942712373E+04    0.43430E-03   -0.12474E-03  2076   0.482E-02    0.139E-01
DAV:   4    -0.242942708625E+04    0.37485E-04   -0.19215E-03  2112   0.567E-02    0.107E-01
DAV:   5    -0.242942695849E+04    0.12776E-03   -0.12853E-03  2220   0.335E-02    0.453E-02
DAV:   6    -0.242942694927E+04    0.92167E-05   -0.16692E-04  1968   0.143E-02    0.289E-02
DAV:   7    -0.242942694233E+04    0.69359E-05   -0.67997E-05  1851   0.102E-02 
 453 F= -.24294269E+04 E0= -.24295113E+04  d E =-.276031E-02
 trial-energy change:   -0.002760  1 .order   -0.002769   -0.004407   -0.001131
 step:   0.5521(harm=  0.5521)  dis= 0.01009  next Energy= -2429.427147 (dE=-0.296E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242942644295E+04    0.50632E-03   -0.39237E-01  1704   0.753E-01    0.143E-01
DAV:   2    -0.242942719518E+04   -0.75223E-03   -0.86522E-03  1941   0.102E-01    0.765E-02
DAV:   3    -0.242942714278E+04    0.52403E-04   -0.15445E-04  2076   0.175E-02    0.482E-02
DAV:   4    -0.242942713773E+04    0.50462E-05   -0.29271E-04  2157   0.200E-02    0.412E-02
DAV:   5    -0.242942711932E+04    0.18409E-04   -0.21479E-04  2121   0.124E-02    0.166E-02
DAV:   6    -0.242942711815E+04    0.11719E-05   -0.22432E-05  1239   0.541E-03 
 454 F= -.24294271E+04 E0= -.24295117E+04  d E =-.293613E-02
 curvature:  -6.59 expect dE=-0.642E-01 dE for cont linesearch -0.727E-06
 trial: gam= 0.95103 g(F)=  0.974E-02 g(S)=  0.000E+00 ort =-0.168E-03 (trialstep = 0.439E+00)
 search vector abs. value=  0.241E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242942383997E+04    0.32794E-02   -0.35195E+00  1704   0.225E+00    0.421E-01
DAV:   2    -0.242943048594E+04   -0.66460E-02   -0.76510E-02  1950   0.301E-01    0.232E-01
DAV:   3    -0.242943007805E+04    0.40789E-03   -0.20118E-03  2103   0.549E-02    0.163E-01
DAV:   4    -0.242943014277E+04   -0.64719E-04   -0.36003E-03  2346   0.540E-02    0.180E-01
DAV:   5    -0.242942982324E+04    0.31953E-03   -0.32237E-03  2274   0.484E-02    0.556E-02
DAV:   6    -0.242942982463E+04   -0.13869E-05   -0.48501E-04  1986   0.215E-02    0.339E-02
DAV:   7    -0.242942981432E+04    0.10311E-04   -0.72075E-05  1887   0.110E-02    0.204E-02
DAV:   8    -0.242942981019E+04    0.41336E-05   -0.24852E-05  1320   0.688E-03 
 455 F= -.24294298E+04 E0= -.24295141E+04  d E =-.269204E-02
 trial-energy change:   -0.002692  1 .order   -0.002700   -0.004205   -0.001196
 step:   0.6131(harm=  0.6131)  dis= 0.01095  next Energy= -2429.430056 (dE=-0.294E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242942907882E+04    0.73550E-03   -0.55667E-01  1704   0.896E-01    0.168E-01
DAV:   2    -0.242943013978E+04   -0.10610E-02   -0.12167E-02  1950   0.120E-01    0.921E-02
DAV:   3    -0.242943007169E+04    0.68090E-04   -0.27726E-04  2085   0.215E-02    0.626E-02
DAV:   4    -0.242943008714E+04   -0.15443E-04   -0.55210E-04  2337   0.223E-02    0.711E-02
DAV:   5    -0.242943003207E+04    0.55071E-04   -0.47851E-04  2256   0.189E-02    0.215E-02
DAV:   6    -0.242943003267E+04   -0.60629E-06   -0.75020E-05  1716   0.845E-03 
 456 F= -.24294300E+04 E0= -.24295140E+04  d E =-.291452E-02
 curvature:  -7.72 expect dE=-0.817E-01 dE for cont linesearch -0.115E-05
 trial: gam= 1.03385 g(F)=  0.106E-01 g(S)=  0.000E+00 ort =-0.189E-03 (trialstep = 0.426E+00)
 search vector abs. value=  0.268E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242942649996E+04    0.35321E-02   -0.37604E+00  1704   0.233E+00    0.441E-01
DAV:   2    -0.242943354157E+04   -0.70416E-02   -0.82159E-02  1923   0.313E-01    0.243E-01
DAV:   3    -0.242943312589E+04    0.41568E-03   -0.29652E-03  2121   0.629E-02    0.178E-01
DAV:   4    -0.242943300804E+04    0.11785E-03   -0.32873E-03  2274   0.534E-02    0.155E-01
DAV:   5    -0.242943286160E+04    0.14643E-03   -0.34040E-03  2202   0.504E-02    0.916E-02
DAV:   6    -0.242943277178E+04    0.89825E-04   -0.99845E-04  2112   0.265E-02    0.333E-02
DAV:   7    -0.242943276878E+04    0.29945E-05   -0.10748E-04  1977   0.125E-02    0.212E-02
DAV:   8    -0.242943276492E+04    0.38627E-05   -0.37998E-05  1662   0.805E-03 
 457 F= -.24294328E+04 E0= -.24295165E+04  d E =-.273225E-02
 trial-energy change:   -0.002732  1 .order   -0.002748   -0.004426   -0.001069
 step:   0.5619(harm=  0.5619)  dis= 0.01046  next Energy= -2429.432950 (dE=-0.292E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242943226963E+04    0.49915E-03   -0.38129E-01  1704   0.743E-01    0.142E-01
DAV:   2    -0.242943299227E+04   -0.72263E-03   -0.83528E-03  1923   0.998E-02    0.771E-02
DAV:   3    -0.242943295097E+04    0.41296E-04   -0.28309E-04  2103   0.199E-02    0.558E-02
DAV:   4    -0.242943294044E+04    0.10531E-04   -0.31548E-04  2220   0.171E-02    0.496E-02
DAV:   5    -0.242943292261E+04    0.17828E-04   -0.31666E-04  2148   0.160E-02    0.274E-02
DAV:   6    -0.242943291482E+04    0.77943E-05   -0.97865E-05  1554   0.847E-03 
 458 F= -.24294329E+04 E0= -.24295166E+04  d E =-.288215E-02
 curvature:  -7.26 expect dE=-0.688E-01 dE for cont linesearch -0.177E-05
 trial: gam= 0.89096 g(F)=  0.948E-02 g(S)=  0.000E+00 ort =-0.256E-03 (trialstep = 0.453E+00)
 search vector abs. value=  0.222E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242942945890E+04    0.34637E-02   -0.35522E+00  1704   0.227E+00    0.423E-01
DAV:   2    -0.242943608665E+04   -0.66278E-02   -0.77093E-02  1923   0.303E-01    0.229E-01
DAV:   3    -0.242943561880E+04    0.46784E-03   -0.17497E-03  2076   0.516E-02    0.148E-01
DAV:   4    -0.242943558368E+04    0.35119E-04   -0.28148E-03  2157   0.540E-02    0.110E-01
DAV:   5    -0.242943539488E+04    0.18881E-03   -0.14902E-03  2067   0.378E-02    0.343E-02
DAV:   6    -0.242943539779E+04   -0.29153E-05   -0.19441E-04  2031   0.161E-02    0.293E-02
DAV:   7    -0.242943539136E+04    0.64298E-05   -0.61399E-05  1734   0.897E-03 
 459 F= -.24294354E+04 E0= -.24295197E+04  d E =-.247654E-02
 trial-energy change:   -0.002477  1 .order   -0.002435   -0.004195   -0.000676
 step:   0.5337(harm=  0.5404)  dis= 0.00879  next Energy= -2429.435451 (dE=-0.254E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242943525125E+04    0.14655E-03   -0.11189E-01  1704   0.402E-01    0.795E-02
DAV:   2    -0.242943547108E+04   -0.21984E-03   -0.25246E-03  1950   0.548E-02    0.422E-02
DAV:   3    -0.242943546263E+04    0.84539E-05   -0.12804E-04  1896   0.121E-02    0.349E-02
DAV:   4    -0.242943545468E+04    0.79481E-05   -0.12936E-04  1518   0.969E-03    0.263E-02
DAV:   5    -0.242943544767E+04    0.70062E-05   -0.64200E-05  1770   0.100E-02 
 460 F= -.24294354E+04 E0= -.24295199E+04  d E =-.253285E-02
 curvature:  -6.44 expect dE=-0.511E-01 dE for cont linesearch -0.105E-07
 trial: gam= 0.80885 g(F)=  0.793E-02 g(S)=  0.000E+00 ort = 0.190E-04 (trialstep = 0.469E+00)
 search vector abs. value=  0.153E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242943328275E+04    0.21719E-02   -0.26222E+00  1704   0.195E+00    0.378E-01
DAV:   2    -0.242943816891E+04   -0.48862E-02   -0.57167E-02  1941   0.262E-01    0.199E-01
DAV:   3    -0.242943779819E+04    0.37072E-03   -0.13348E-03  2085   0.468E-02    0.128E-01
DAV:   4    -0.242943783592E+04   -0.37732E-04   -0.21343E-03  2202   0.490E-02    0.126E-01
DAV:   5    -0.242943762956E+04    0.20636E-03   -0.16644E-03  2220   0.385E-02    0.480E-02
DAV:   6    -0.242943762814E+04    0.14140E-05   -0.34821E-04  2013   0.165E-02    0.307E-02
DAV:   7    -0.242943761892E+04    0.92282E-05   -0.57379E-05  1662   0.930E-03 
 461 F= -.24294376E+04 E0= -.24295221E+04  d E =-.217124E-02
 trial-energy change:   -0.002171  1 .order   -0.002161   -0.003732   -0.000590
 step:   0.5576(harm=  0.5576)  dis= 0.00745  next Energy= -2429.437664 (dE=-0.222E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242943750211E+04    0.12604E-03   -0.92695E-02  1704   0.366E-01    0.754E-02
DAV:   2    -0.242943768554E+04   -0.18343E-03   -0.21142E-03  1959   0.504E-02    0.378E-02
DAV:   3    -0.242943767337E+04    0.12167E-04   -0.58426E-05  1788   0.985E-03    0.248E-02
DAV:   4    -0.242943767269E+04    0.68019E-06   -0.91777E-05  1491   0.952E-03 
 462 F= -.24294377E+04 E0= -.24295221E+04  d E =-.222502E-02
 curvature:  -5.37 expect dE=-0.381E-01 dE for cont linesearch -0.647E-06
 trial: gam= 0.89903 g(F)=  0.710E-02 g(S)=  0.000E+00 ort = 0.136E-03 (trialstep = 0.487E+00)
 search vector abs. value=  0.131E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242943578745E+04    0.18859E-02   -0.23568E+00  1704   0.185E+00    0.351E-01
DAV:   2    -0.242944014616E+04   -0.43587E-02   -0.50996E-02  1941   0.247E-01    0.190E-01
DAV:   3    -0.242943983287E+04    0.31329E-03   -0.12503E-03  2076   0.442E-02    0.125E-01
DAV:   4    -0.242943991444E+04   -0.81578E-04   -0.26878E-03  2328   0.489E-02    0.144E-01
DAV:   5    -0.242943968207E+04    0.23237E-03   -0.21643E-03  2274   0.383E-02    0.469E-02
DAV:   6    -0.242943968519E+04   -0.31139E-05   -0.31816E-04  1995   0.167E-02    0.285E-02
DAV:   7    -0.242943967786E+04    0.73273E-05   -0.57019E-05  1788   0.912E-03 
 463 F= -.24294397E+04 E0= -.24295235E+04  d E =-.200517E-02
 trial-energy change:   -0.002005  1 .order   -0.002030   -0.003517   -0.000543
 step:   0.5760(harm=  0.5760)  dis= 0.00713  next Energy= -2429.439753 (dE=-0.208E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242943958061E+04    0.10457E-03   -0.79028E-02  1704   0.339E-01    0.680E-02
DAV:   2    -0.242943973646E+04   -0.15585E-03   -0.18010E-03  1959   0.465E-02    0.349E-02
DAV:   3    -0.242943972582E+04    0.10642E-04   -0.37558E-05  1662   0.875E-03    0.223E-02
DAV:   4    -0.242943972570E+04    0.11844E-06   -0.71836E-05  1563   0.965E-03 
 464 F= -.24294397E+04 E0= -.24295233E+04  d E =-.205301E-02
 curvature:  -5.23 expect dE=-0.365E-01 dE for cont linesearch -0.298E-06
 trial: gam= 0.96612 g(F)=  0.698E-02 g(S)=  0.000E+00 ort =-0.865E-04 (trialstep = 0.505E+00)
 search vector abs. value=  0.129E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242943764160E+04    0.20842E-02   -0.24514E+00  1704   0.189E+00    0.368E-01
DAV:   2    -0.242944222142E+04   -0.45798E-02   -0.54081E-02  1959   0.255E-01    0.203E-01
DAV:   3    -0.242944192698E+04    0.29444E-03   -0.26276E-03  2130   0.550E-02    0.149E-01
DAV:   4    -0.242944182791E+04    0.99073E-04   -0.27351E-03  2310   0.439E-02    0.126E-01
DAV:   5    -0.242944174853E+04    0.79386E-04   -0.20636E-03  2202   0.418E-02    0.760E-02
DAV:   6    -0.242944168323E+04    0.65295E-04   -0.63022E-04  2067   0.225E-02    0.286E-02
DAV:   7    -0.242944167993E+04    0.32974E-05   -0.74512E-05  1905   0.105E-02 
 465 F= -.24294417E+04 E0= -.24295254E+04  d E =-.195423E-02
 trial-energy change:   -0.001954  1 .order   -0.001949   -0.003482   -0.000417
 step:   0.5735(harm=  0.5735)  dis= 0.00711  next Energy= -2429.441703 (dE=-0.198E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242944161594E+04    0.67287E-04   -0.45566E-02  1704   0.257E-01    0.544E-02
DAV:   2    -0.242944171033E+04   -0.94382E-04   -0.10858E-03  1977   0.360E-02    0.281E-02
DAV:   3    -0.242944170486E+04    0.54646E-05   -0.47955E-05  1464   0.818E-03 
 466 F= -.24294417E+04 E0= -.24295255E+04  d E =-.197916E-02
 curvature:  -5.37 expect dE=-0.369E-01 dE for cont linesearch -0.160E-05
 trial: gam= 0.94864 g(F)=  0.687E-02 g(S)=  0.000E+00 ort = 0.196E-03 (trialstep = 0.519E+00)
 search vector abs. value=  0.124E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242943973847E+04    0.19719E-02   -0.24598E+00  1704   0.189E+00    0.368E-01
DAV:   2    -0.242944430771E+04   -0.45692E-02   -0.54536E-02  1959   0.256E-01    0.213E-01
DAV:   3    -0.242944398254E+04    0.32517E-03   -0.35568E-03  2103   0.566E-02    0.150E-01
DAV:   4    -0.242944377713E+04    0.20541E-03   -0.20446E-03  2103   0.425E-02    0.970E-02
DAV:   5    -0.242944370361E+04    0.73525E-04   -0.10493E-03  2013   0.366E-02    0.379E-02
DAV:   6    -0.242944370018E+04    0.34291E-05   -0.30172E-04  2049   0.174E-02    0.289E-02
DAV:   7    -0.242944369080E+04    0.93795E-05   -0.55709E-05  1536   0.900E-03 
 467 F= -.24294437E+04 E0= -.24295281E+04  d E =-.198594E-02
 trial-energy change:   -0.001986  1 .order   -0.002030   -0.003659   -0.000401
 step:   0.5888(harm=  0.5824)  dis= 0.00706  next Energy= -2429.443718 (dE=-0.201E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242944362802E+04    0.72160E-04   -0.45372E-02  1716   0.257E-01    0.538E-02
DAV:   2    -0.242944372323E+04   -0.95211E-04   -0.11293E-03  1986   0.364E-02    0.332E-02
DAV:   3    -0.242944371772E+04    0.55048E-05   -0.14997E-04  1608   0.104E-02    0.282E-02
DAV:   4    -0.242944370963E+04    0.80916E-05   -0.67684E-05  1293   0.680E-03 
 468 F= -.24294437E+04 E0= -.24295282E+04  d E =-.200477E-02
 curvature:  -5.05 expect dE=-0.354E-01 dE for cont linesearch -0.597E-06
 trial: gam= 1.00805 g(F)=  0.702E-02 g(S)=  0.000E+00 ort = 0.121E-03 (trialstep = 0.495E+00)
 search vector abs. value=  0.133E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242944167531E+04    0.20424E-02   -0.24195E+00  1704   0.187E+00    0.366E-01
DAV:   2    -0.242944613345E+04   -0.44581E-02   -0.52922E-02  1941   0.252E-01    0.198E-01
DAV:   3    -0.242944578957E+04    0.34388E-03   -0.16258E-03  2085   0.486E-02    0.129E-01
DAV:   4    -0.242944572872E+04    0.60849E-04   -0.16895E-03  2103   0.446E-02    0.946E-02
DAV:   5    -0.242944562598E+04    0.10274E-03   -0.11497E-03  2058   0.354E-02    0.407E-02
DAV:   6    -0.242944561949E+04    0.64945E-05   -0.26478E-04  2022   0.166E-02    0.298E-02
DAV:   7    -0.242944561056E+04    0.89279E-05   -0.52207E-05  1419   0.830E-03 
 469 F= -.24294456E+04 E0= -.24295299E+04  d E =-.190093E-02
 trial-energy change:   -0.001901  1 .order   -0.001936   -0.003539   -0.000333
 step:   0.5470(harm=  0.5470)  dis= 0.00672  next Energy= -2429.445663 (dE=-0.195E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242944557680E+04    0.42684E-04   -0.26377E-02  1716   0.196E-01    0.426E-02
DAV:   2    -0.242944563212E+04   -0.55314E-04   -0.64878E-04  1986   0.279E-02    0.230E-02
DAV:   3    -0.242944562968E+04    0.24401E-05   -0.55714E-05  1374   0.732E-03 
 470 F= -.24294456E+04 E0= -.24295298E+04  d E =-.192005E-02
 curvature:  -5.08 expect dE=-0.335E-01 dE for cont linesearch -0.284E-05
 trial: gam= 0.87648 g(F)=  0.659E-02 g(S)=  0.000E+00 ort = 0.272E-03 (trialstep = 0.506E+00)
 search vector abs. value=  0.109E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242944425975E+04    0.13724E-02   -0.20685E+00  1704   0.174E+00    0.343E-01
DAV:   2    -0.242944800982E+04   -0.37501E-02   -0.45315E-02  1950   0.235E-01    0.187E-01
DAV:   3    -0.242944771976E+04    0.29006E-03   -0.18141E-03  2085   0.457E-02    0.124E-01
DAV:   4    -0.242944766976E+04    0.49998E-04   -0.19918E-03  2112   0.413E-02    0.932E-02
DAV:   5    -0.242944755452E+04    0.11523E-03   -0.11931E-03  2076   0.331E-02    0.351E-02
DAV:   6    -0.242944755508E+04   -0.55243E-06   -0.28070E-04  2103   0.155E-02    0.284E-02
DAV:   7    -0.242944754718E+04    0.78951E-05   -0.50333E-05  1356   0.748E-03 
 471 F= -.24294475E+04 E0= -.24295313E+04  d E =-.191750E-02
 trial-energy change:   -0.001918  1 .order   -0.001945   -0.003452   -0.000439
 step:   0.5795(harm=  0.5795)  dis= 0.00645  next Energy= -2429.447607 (dE=-0.198E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242944750020E+04    0.54874E-04   -0.44178E-02  1716   0.254E-01    0.538E-02
DAV:   2    -0.242944758769E+04   -0.87490E-04   -0.10322E-03  1977   0.354E-02    0.272E-02
DAV:   3    -0.242944758253E+04    0.51617E-05   -0.49051E-05  1518   0.781E-03 
 472 F= -.24294476E+04 E0= -.24295314E+04  d E =-.195285E-02
 curvature:  -4.63 expect dE=-0.292E-01 dE for cont linesearch -0.247E-05
 trial: gam= 0.94957 g(F)=  0.631E-02 g(S)=  0.000E+00 ort = 0.241E-03 (trialstep = 0.521E+00)
 search vector abs. value=  0.105E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242944601155E+04    0.15761E-02   -0.20869E+00  1704   0.174E+00    0.345E-01
DAV:   2    -0.242944985885E+04   -0.38473E-02   -0.46083E-02  1959   0.236E-01    0.194E-01
DAV:   3    -0.242944959886E+04    0.25999E-03   -0.26300E-03  2094   0.518E-02    0.142E-01
DAV:   4    -0.242944949193E+04    0.10694E-03   -0.25351E-03  2202   0.430E-02    0.113E-01
DAV:   5    -0.242944942804E+04    0.63884E-04   -0.17514E-03  2166   0.391E-02    0.764E-02
DAV:   6    -0.242944936179E+04    0.66258E-04   -0.62471E-04  2112   0.209E-02    0.246E-02
DAV:   7    -0.242944936046E+04    0.13288E-05   -0.65042E-05  1896   0.106E-02 
 473 F= -.24294494E+04 E0= -.24295335E+04  d E =-.177793E-02
 trial-energy change:   -0.001778  1 .order   -0.001831   -0.003402   -0.000259
 step:   0.5688(harm=  0.5635)  dis= 0.00617  next Energy= -2429.449372 (dE=-0.179E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242944932831E+04    0.33475E-04   -0.18018E-02  1716   0.162E-01    0.348E-02
DAV:   2    -0.242944936555E+04   -0.37242E-04   -0.43195E-04  1986   0.229E-02    0.179E-02
DAV:   3    -0.242944936317E+04    0.23829E-05   -0.19690E-05  1239   0.523E-03 
 474 F= -.24294494E+04 E0= -.24295336E+04  d E =-.178064E-02
 curvature:  -4.46 expect dE=-0.278E-01 dE for cont linesearch -0.147E-06
 trial: gam= 1.00559 g(F)=  0.623E-02 g(S)=  0.000E+00 ort =-0.588E-04 (trialstep = 0.496E+00)
 search vector abs. value=  0.112E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242944786369E+04    0.15019E-02   -0.20050E+00  1704   0.171E+00    0.341E-01
DAV:   2    -0.242945154324E+04   -0.36796E-02   -0.43645E-02  1950   0.230E-01    0.183E-01
DAV:   3    -0.242945127640E+04    0.26684E-03   -0.15183E-03  2121   0.464E-02    0.132E-01
DAV:   4    -0.242945129508E+04   -0.18688E-04   -0.26327E-03  2346   0.430E-02    0.138E-01
DAV:   5    -0.242945110321E+04    0.19187E-03   -0.17962E-03  2238   0.388E-02    0.444E-02
DAV:   6    -0.242945110053E+04    0.26803E-05   -0.33133E-04  2013   0.176E-02    0.273E-02
DAV:   7    -0.242945109302E+04    0.75118E-05   -0.53061E-05  1824   0.963E-03 
 475 F= -.24294511E+04 E0= -.24295356E+04  d E =-.172985E-02
 trial-energy change:   -0.001730  1 .order   -0.001764   -0.003058   -0.000471
 step:   0.5861(harm=  0.5861)  dis= 0.00640  next Energy= -2429.451170 (dE=-0.181E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242945100803E+04    0.92502E-04   -0.66733E-02  1704   0.312E-01    0.651E-02
DAV:   2    -0.242945113945E+04   -0.13142E-03   -0.15290E-03  1986   0.431E-02    0.330E-02
DAV:   3    -0.242945113004E+04    0.94064E-05   -0.44862E-05  1626   0.896E-03 
 476 F= -.24294511E+04 E0= -.24295357E+04  d E =-.176687E-02
 curvature:  -5.34 expect dE=-0.351E-01 dE for cont linesearch -0.827E-06
 trial: gam= 0.95960 g(F)=  0.657E-02 g(S)=  0.000E+00 ort = 0.132E-03 (trialstep = 0.514E+00)
 search vector abs. value=  0.110E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242944942707E+04    0.17124E-02   -0.21292E+00  1704   0.176E+00    0.353E-01
DAV:   2    -0.242945335105E+04   -0.39240E-02   -0.46548E-02  1959   0.239E-01    0.197E-01
DAV:   3    -0.242945313332E+04    0.21772E-03   -0.25950E-03  2193   0.524E-02    0.161E-01
DAV:   4    -0.242945298518E+04    0.14815E-03   -0.26670E-03  2319   0.430E-02    0.127E-01
DAV:   5    -0.242945286120E+04    0.12398E-03   -0.15964E-03  2130   0.393E-02    0.410E-02
DAV:   6    -0.242945285695E+04    0.42468E-05   -0.35198E-04  2013   0.182E-02    0.252E-02
DAV:   7    -0.242945285018E+04    0.67670E-05   -0.45061E-05  1662   0.872E-03 
 477 F= -.24294529E+04 E0= -.24295369E+04  d E =-.172014E-02
 trial-energy change:   -0.001720  1 .order   -0.001745   -0.003440   -0.000050
 step:   0.5214(harm=  0.5214)  dis= 0.00539  next Energy= -2429.452875 (dE=-0.175E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242945284676E+04    0.10189E-04   -0.49578E-04  1788   0.273E-02    0.110E-02
DAV:   2    -0.242945284762E+04   -0.86331E-06   -0.25426E-05  1311   0.571E-03 
 478 F= -.24294528E+04 E0= -.24295369E+04  d E =-.171758E-02
 curvature:  -4.30 expect dE=-0.238E-01 dE for cont linesearch -0.454E-07
 trial: gam= 0.84067 g(F)=  0.554E-02 g(S)=  0.000E+00 ort =-0.341E-04 (trialstep = 0.515E+00)
 search vector abs. value=  0.835E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242945166782E+04    0.11789E-02   -0.16292E+00  1704   0.155E+00    0.313E-01
DAV:   2    -0.242945472815E+04   -0.30603E-02   -0.36176E-02  1959   0.210E-01    0.171E-01
DAV:   3    -0.242945457426E+04    0.15389E-03   -0.24181E-03  2238   0.467E-02    0.145E-01
DAV:   4    -0.242945443374E+04    0.14052E-03   -0.21938E-03  2319   0.369E-02    0.106E-01
DAV:   5    -0.242945433130E+04    0.10243E-03   -0.90020E-04  2058   0.335E-02    0.244E-02
DAV:   6    -0.242945433969E+04   -0.83898E-05   -0.19822E-04  2031   0.155E-02    0.223E-02
DAV:   7    -0.242945433402E+04    0.56707E-05   -0.32100E-05  1311   0.710E-03 
 479 F= -.24294543E+04 E0= -.24295381E+04  d E =-.148640E-02
 trial-energy change:   -0.001486  1 .order   -0.001474   -0.002840   -0.000109
 step:   0.5360(harm=  0.5360)  dis= 0.00461  next Energy= -2429.454324 (dE=-0.148E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242945432850E+04    0.11195E-04   -0.26821E-03  1752   0.630E-02    0.165E-02
DAV:   2    -0.242945433453E+04   -0.60372E-05   -0.77272E-05  1995   0.972E-03 
 480 F= -.24294543E+04 E0= -.24295381E+04  d E =-.148691E-02
 curvature:  -4.06 expect dE=-0.208E-01 dE for cont linesearch -0.255E-08
 trial: gam= 0.89673 g(F)=  0.513E-02 g(S)=  0.000E+00 ort = 0.724E-05 (trialstep = 0.519E+00)
 search vector abs. value=  0.723E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242945352577E+04    0.80273E-03   -0.14438E+00  1704   0.145E+00    0.291E-01
DAV:   2    -0.242945621446E+04   -0.26887E-02   -0.32290E-02  1959   0.198E-01    0.163E-01
DAV:   3    -0.242945601339E+04    0.20107E-03   -0.20882E-03  2094   0.434E-02    0.115E-01
DAV:   4    -0.242945589787E+04    0.11552E-03   -0.13479E-03  2103   0.330E-02    0.766E-02
DAV:   5    -0.242945583987E+04    0.57991E-04   -0.63441E-04  2040   0.285E-02    0.223E-02
DAV:   6    -0.242945584132E+04   -0.14425E-05   -0.12399E-04  2004   0.126E-02    0.193E-02
DAV:   7    -0.242945583655E+04    0.47637E-05   -0.26382E-05  1221   0.703E-03 
 481 F= -.24294558E+04 E0= -.24295402E+04  d E =-.150202E-02
 trial-energy change:   -0.001502  1 .order   -0.001491   -0.002670   -0.000311
 step:   0.5880(harm=  0.5880)  dis= 0.00451  next Energy= -2429.455846 (dE=-0.151E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242945580942E+04    0.31895E-04   -0.25201E-02  1716   0.192E-01    0.413E-02
DAV:   2    -0.242945586108E+04   -0.51657E-04   -0.61480E-04  1995   0.273E-02    0.256E-02
DAV:   3    -0.242945585910E+04    0.19836E-05   -0.93502E-05  1464   0.828E-03 
 482 F= -.24294559E+04 E0= -.24295404E+04  d E =-.152456E-02
 curvature:  -4.13 expect dE=-0.224E-01 dE for cont linesearch -0.186E-05
 trial: gam= 1.02570 g(F)=  0.542E-02 g(S)=  0.000E+00 ort = 0.180E-03 (trialstep = 0.471E+00)
 search vector abs. value=  0.818E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242945525959E+04    0.60149E-03   -0.13373E+00  1704   0.140E+00    0.283E-01
DAV:   2    -0.242945773138E+04   -0.24718E-02   -0.30349E-02  1977   0.192E-01    0.171E-01
DAV:   3    -0.242945754032E+04    0.19105E-03   -0.34005E-03  2103   0.491E-02    0.124E-01
DAV:   4    -0.242945735474E+04    0.18558E-03   -0.13880E-03  2103   0.340E-02    0.767E-02
DAV:   5    -0.242945737745E+04   -0.22711E-04   -0.10622E-03  2220   0.324E-02    0.793E-02
DAV:   6    -0.242945730623E+04    0.71224E-04   -0.59703E-04  2211   0.191E-02    0.212E-02
DAV:   7    -0.242945730930E+04   -0.30733E-05   -0.51142E-05  1662   0.821E-03 
 483 F= -.24294573E+04 E0= -.24295420E+04  d E =-.145021E-02
 trial-energy change:   -0.001450  1 .order   -0.001513   -0.002641   -0.000384
 step:   0.5714(harm=  0.5511)  dis= 0.00452  next Energy= -2429.457350 (dE=-0.149E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242945723065E+04    0.75578E-04   -0.61133E-02  1704   0.299E-01    0.628E-02
DAV:   2    -0.242945735422E+04   -0.12357E-03   -0.14904E-03  1986   0.424E-02    0.373E-02
DAV:   3    -0.242945734511E+04    0.91125E-05   -0.17311E-04  1788   0.114E-02    0.273E-02
DAV:   4    -0.242945733614E+04    0.89622E-05   -0.70687E-05  1347   0.782E-03 
 484 F= -.24294573E+04 E0= -.24295420E+04  d E =-.147705E-02
 curvature:  -3.76 expect dE=-0.208E-01 dE for cont linesearch -0.402E-07
 trial: gam= 1.02144 g(F)=  0.552E-02 g(S)=  0.000E+00 ort = 0.296E-04 (trialstep = 0.442E+00)
 search vector abs. value=  0.909E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242945673592E+04    0.60919E-03   -0.12807E+00  1704   0.137E+00    0.272E-01
DAV:   2    -0.242945905163E+04   -0.23157E-02   -0.27712E-02  1959   0.184E-01    0.147E-01
DAV:   3    -0.242945886852E+04    0.18311E-03   -0.92756E-04  2085   0.365E-02    0.977E-02
DAV:   4    -0.242945885291E+04    0.15610E-04   -0.13196E-03  2220   0.339E-02    0.868E-02
DAV:   5    -0.242945877678E+04    0.76135E-04   -0.97945E-04  2202   0.288E-02    0.416E-02
DAV:   6    -0.242945876709E+04    0.96827E-05   -0.22300E-04  2049   0.137E-02    0.228E-02
DAV:   7    -0.242945876233E+04    0.47632E-05   -0.31188E-05  1365   0.712E-03 
 485 F= -.24294588E+04 E0= -.24295430E+04  d E =-.142619E-02
 trial-energy change:   -0.001426  1 .order   -0.001463   -0.002453   -0.000473
 step:   0.5473(harm=  0.5473)  dis= 0.00448  next Energy= -2429.458856 (dE=-0.152E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242945869278E+04    0.74311E-04   -0.73572E-02  1704   0.328E-01    0.678E-02
DAV:   2    -0.242945883494E+04   -0.14216E-03   -0.16897E-03  1977   0.454E-02    0.365E-02
DAV:   3    -0.242945882533E+04    0.96102E-05   -0.98483E-05  1698   0.106E-02 
 486 F= -.24294588E+04 E0= -.24295429E+04  d E =-.148919E-02
 curvature:  -4.48 expect dE=-0.243E-01 dE for cont linesearch -0.421E-05
 trial: gam= 0.84590 g(F)=  0.543E-02 g(S)=  0.000E+00 ort = 0.292E-03 (trialstep = 0.463E+00)
 search vector abs. value=  0.710E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242945841756E+04    0.41739E-03   -0.11138E+00  1704   0.128E+00    0.271E-01
DAV:   2    -0.242946044715E+04   -0.20296E-02   -0.24616E-02  1977   0.175E-01    0.143E-01
DAV:   3    -0.242946026443E+04    0.18271E-03   -0.87749E-04  2121   0.356E-02    0.986E-02
DAV:   4    -0.242946030604E+04   -0.41608E-04   -0.17781E-03  2418   0.344E-02    0.117E-01
DAV:   5    -0.242946015735E+04    0.14869E-03   -0.11401E-03  2265   0.290E-02    0.269E-02
DAV:   6    -0.242946016929E+04   -0.11942E-04   -0.16331E-04  1995   0.131E-02    0.198E-02
DAV:   7    -0.242946016519E+04    0.40985E-05   -0.26682E-05  1293   0.682E-03 
 487 F= -.24294602E+04 E0= -.24295441E+04  d E =-.133986E-02
 trial-energy change:   -0.001340  1 .order   -0.001372   -0.002626   -0.000117
 step:   0.4844(harm=  0.4844)  dis= 0.00334  next Energy= -2429.460200 (dE=-0.137E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946016181E+04    0.74812E-05   -0.24563E-03  1752   0.604E-02    0.157E-02
DAV:   2    -0.242946016720E+04   -0.53961E-05   -0.66586E-05  1959   0.907E-03 
 488 F= -.24294602E+04 E0= -.24295441E+04  d E =-.134187E-02
 curvature:  -3.03 expect dE=-0.126E-01 dE for cont linesearch -0.219E-08
 trial: gam= 0.78566 g(F)=  0.417E-02 g(S)=  0.000E+00 ort = 0.716E-05 (trialstep = 0.467E+00)
 search vector abs. value=  0.480E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946012596E+04    0.35850E-04   -0.75525E-01  1704   0.105E+00    0.221E-01
DAV:   2    -0.242946151503E+04   -0.13891E-02   -0.16803E-02  1977   0.144E-01    0.115E-01
DAV:   3    -0.242946138656E+04    0.12847E-03   -0.49341E-04  2085   0.279E-02    0.742E-02
DAV:   4    -0.242946140481E+04   -0.18253E-04   -0.10506E-03  2292   0.288E-02    0.837E-02
DAV:   5    -0.242946132542E+04    0.79389E-04   -0.64778E-04  2292   0.213E-02    0.250E-02
DAV:   6    -0.242946132694E+04   -0.15174E-05   -0.90476E-05  1851   0.995E-03 
 489 F= -.24294613E+04 E0= -.24295457E+04  d E =-.115974E-02
 trial-energy change:   -0.001160  1 .order   -0.001148   -0.001952   -0.000343
 step:   0.5667(harm=  0.5667)  dis= 0.00302  next Energy= -2429.461351 (dE=-0.118E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946129849E+04    0.26937E-04   -0.34422E-02  1716   0.225E-01    0.521E-02
DAV:   2    -0.242946136599E+04   -0.67503E-04   -0.82651E-04  2013   0.320E-02    0.250E-02
DAV:   3    -0.242946135946E+04    0.65286E-05   -0.24467E-05  1419   0.709E-03 
 490 F= -.24294614E+04 E0= -.24295459E+04  d E =-.119226E-02
 curvature:  -3.26 expect dE=-0.136E-01 dE for cont linesearch -0.104E-05
 trial: gam= 0.94037 g(F)=  0.417E-02 g(S)=  0.000E+00 ort = 0.124E-03 (trialstep = 0.487E+00)
 search vector abs. value=  0.469E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946121338E+04    0.15262E-03   -0.82195E-01  1704   0.110E+00    0.235E-01
DAV:   2    -0.242946272124E+04   -0.15079E-02   -0.18410E-02  1995   0.151E-01    0.127E-01
DAV:   3    -0.242946263984E+04    0.81400E-04   -0.14887E-03  2202   0.377E-02    0.110E-01
DAV:   4    -0.242946253664E+04    0.10320E-03   -0.12004E-03  2301   0.287E-02    0.740E-02
DAV:   5    -0.242946251383E+04    0.22808E-04   -0.71787E-04  2139   0.254E-02    0.407E-02
DAV:   6    -0.242946249475E+04    0.19082E-04   -0.25528E-04  2067   0.135E-02    0.163E-02
DAV:   7    -0.242946249343E+04    0.13145E-05   -0.25378E-05  1302   0.621E-03 
 491 F= -.24294625E+04 E0= -.24295469E+04  d E =-.113397E-02
 trial-energy change:   -0.001134  1 .order   -0.001135   -0.002087   -0.000183
 step:   0.5338(harm=  0.5338)  dis= 0.00280  next Energy= -2429.462503 (dE=-0.114E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946248844E+04    0.63116E-05   -0.76672E-03  1734   0.106E-01    0.250E-02
DAV:   2    -0.242946250480E+04   -0.16368E-04   -0.19218E-04  2013   0.153E-02    0.124E-02
DAV:   3    -0.242946250361E+04    0.11924E-05   -0.13529E-05  1068   0.390E-03 
 492 F= -.24294625E+04 E0= -.24295469E+04  d E =-.114415E-02
 curvature:  -2.92 expect dE=-0.115E-01 dE for cont linesearch -0.815E-06
 trial: gam= 0.91462 g(F)=  0.394E-02 g(S)=  0.000E+00 ort = 0.114E-03 (trialstep = 0.496E+00)
 search vector abs. value=  0.433E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946241792E+04    0.86887E-04   -0.77521E-01  1704   0.107E+00    0.231E-01
DAV:   2    -0.242946387547E+04   -0.14576E-02   -0.18141E-02  1995   0.149E-01    0.141E-01
DAV:   3    -0.242946383097E+04    0.44500E-04   -0.33604E-03  2310   0.454E-02    0.136E-01
DAV:   4    -0.242946361321E+04    0.21776E-03   -0.13983E-03  2292   0.305E-02    0.635E-02
DAV:   5    -0.242946360870E+04    0.45056E-05   -0.51405E-04  2040   0.261E-02    0.396E-02
DAV:   6    -0.242946358565E+04    0.23050E-04   -0.26135E-04  2076   0.145E-02    0.165E-02
DAV:   7    -0.242946358277E+04    0.28813E-05   -0.26370E-05  1401   0.679E-03 
 493 F= -.24294636E+04 E0= -.24295475E+04  d E =-.107916E-02
 trial-energy change:   -0.001079  1 .order   -0.001096   -0.002007   -0.000184
 step:   0.5465(harm=  0.5465)  dis= 0.00279  next Energy= -2429.463609 (dE=-0.110E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946357551E+04    0.10143E-04   -0.79686E-03  1734   0.109E-01    0.252E-02
DAV:   2    -0.242946359151E+04   -0.16000E-04   -0.20581E-04  2058   0.161E-02    0.150E-02
DAV:   3    -0.242946359035E+04    0.11655E-05   -0.36537E-05  1167   0.534E-03 
 494 F= -.24294636E+04 E0= -.24295474E+04  d E =-.108673E-02
 curvature:  -2.93 expect dE=-0.111E-01 dE for cont linesearch -0.638E-06
 trial: gam= 0.93032 g(F)=  0.379E-02 g(S)=  0.000E+00 ort = 0.971E-04 (trialstep = 0.506E+00)
 search vector abs. value=  0.415E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946344077E+04    0.15074E-03   -0.74971E-01  1704   0.105E+00    0.229E-01
DAV:   2    -0.242946487731E+04   -0.14365E-02   -0.17719E-02  1986   0.146E-01    0.138E-01
DAV:   3    -0.242946483695E+04    0.40352E-04   -0.31780E-03  2355   0.431E-02    0.134E-01
DAV:   4    -0.242946463947E+04    0.19749E-03   -0.13801E-03  2364   0.292E-02    0.624E-02
DAV:   5    -0.242946463270E+04    0.67615E-05   -0.38269E-04  2022   0.238E-02    0.308E-02
DAV:   6    -0.242946462138E+04    0.11320E-04   -0.16784E-04  2049   0.125E-02    0.152E-02
DAV:   7    -0.242946461883E+04    0.25581E-05   -0.22127E-05  1176   0.589E-03 
 495 F= -.24294646E+04 E0= -.24295487E+04  d E =-.102848E-02
 trial-energy change:   -0.001028  1 .order   -0.001034   -0.001963   -0.000106
 step:   0.5354(harm=  0.5354)  dis= 0.00270  next Energy= -2429.464628 (dE=-0.104E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946461624E+04    0.51418E-05   -0.25113E-03  1734   0.611E-02    0.157E-02
DAV:   2    -0.242946462212E+04   -0.58764E-05   -0.75845E-05  1959   0.958E-03 
 496 F= -.24294646E+04 E0= -.24295488E+04  d E =-.103177E-02
 curvature:  -2.87 expect dE=-0.106E-01 dE for cont linesearch -0.269E-07
 trial: gam= 0.93489 g(F)=  0.369E-02 g(S)=  0.000E+00 ort =-0.197E-04 (trialstep = 0.512E+00)
 search vector abs. value=  0.399E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946447569E+04    0.14055E-03   -0.72568E-01  1704   0.103E+00    0.217E-01
DAV:   2    -0.242946582700E+04   -0.13513E-02   -0.16448E-02  1986   0.143E-01    0.118E-01
DAV:   3    -0.242946571712E+04    0.10987E-03   -0.99076E-04  2103   0.319E-02    0.837E-02
DAV:   4    -0.242946566752E+04    0.49603E-04   -0.85839E-04  2139   0.264E-02    0.634E-02
DAV:   5    -0.242946563495E+04    0.32572E-04   -0.52237E-04  2157   0.236E-02    0.422E-02
DAV:   6    -0.242946561864E+04    0.16309E-04   -0.21835E-04  2094   0.125E-02    0.175E-02
DAV:   7    -0.242946561549E+04    0.31453E-05   -0.20750E-05  1320   0.671E-03 
 497 F= -.24294656E+04 E0= -.24295502E+04  d E =-.993374E-03
 trial-energy change:   -0.000993  1 .order   -0.000998   -0.001882   -0.000114
 step:   0.5452(harm=  0.5452)  dis= 0.00274  next Energy= -2429.465624 (dE=-0.100E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946560950E+04    0.91336E-05   -0.30491E-03  1734   0.674E-02    0.159E-02
DAV:   2    -0.242946561562E+04   -0.61190E-05   -0.82805E-05  2031   0.103E-02 
 498 F= -.24294656E+04 E0= -.24295502E+04  d E =-.993504E-03
 curvature:  -2.96 expect dE=-0.111E-01 dE for cont linesearch -0.203E-06
 trial: gam= 0.99196 g(F)=  0.374E-02 g(S)=  0.000E+00 ort =-0.523E-04 (trialstep = 0.483E+00)
 search vector abs. value=  0.429E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946556417E+04    0.45337E-04   -0.70372E-01  1704   0.102E+00    0.215E-01
DAV:   2    -0.242946687647E+04   -0.13123E-02   -0.15983E-02  1995   0.140E-01    0.121E-01
DAV:   3    -0.242946679523E+04    0.81242E-04   -0.15267E-03  2130   0.358E-02    0.972E-02
DAV:   4    -0.242946670545E+04    0.89779E-04   -0.10572E-03  2247   0.265E-02    0.671E-02
DAV:   5    -0.242946670101E+04    0.44442E-05   -0.68371E-04  2166   0.249E-02    0.540E-02
DAV:   6    -0.242946666399E+04    0.37023E-04   -0.32078E-04  2076   0.150E-02    0.148E-02
DAV:   7    -0.242946666476E+04   -0.77364E-06   -0.30740E-05  1491   0.680E-03 
 499 F= -.24294667E+04 E0= -.24295508E+04  d E =-.104914E-02
 trial-energy change:   -0.001049  1 .order   -0.001032   -0.001779   -0.000284
 step:   0.5743(harm=  0.5743)  dis= 0.00303  next Energy= -2429.466675 (dE=-0.106E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946664467E+04    0.19317E-04   -0.25575E-02  1716   0.195E-01    0.428E-02
DAV:   2    -0.242946669591E+04   -0.51242E-04   -0.61267E-04  2004   0.274E-02    0.227E-02
DAV:   3    -0.242946669226E+04    0.36532E-05   -0.48030E-05  1392   0.715E-03 
 500 F= -.24294667E+04 E0= -.24295508E+04  d E =-.107663E-02
 curvature:  -3.34 expect dE=-0.125E-01 dE for cont linesearch -0.168E-05
 trial: gam= 0.94658 g(F)=  0.375E-02 g(S)=  0.000E+00 ort = 0.147E-03 (trialstep = 0.501E+00)
 search vector abs. value=  0.425E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946652259E+04    0.17332E-03   -0.76304E-01  1704   0.106E+00    0.230E-01
DAV:   2    -0.242946793146E+04   -0.14089E-02   -0.17639E-02  1986   0.148E-01    0.133E-01
DAV:   3    -0.242946782926E+04    0.10220E-03   -0.22398E-03  2283   0.416E-02    0.111E-01
DAV:   4    -0.242946770506E+04    0.12420E-03   -0.12357E-03  2319   0.282E-02    0.691E-02
DAV:   5    -0.242946771663E+04   -0.11568E-04   -0.77218E-04  2139   0.256E-02    0.602E-02
DAV:   6    -0.242946766236E+04    0.54268E-04   -0.36831E-04  2103   0.168E-02    0.149E-02
DAV:   7    -0.242946766357E+04   -0.12113E-05   -0.36611E-05  1716   0.734E-03 
 501 F= -.24294677E+04 E0= -.24295515E+04  d E =-.971313E-03
 trial-energy change:   -0.000971  1 .order   -0.001006   -0.001949   -0.000064
 step:   0.5178(harm=  0.5178)  dis= 0.00279  next Energy= -2429.467699 (dE=-0.101E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946766034E+04    0.20184E-05   -0.90166E-04  1788   0.369E-02    0.111E-02
DAV:   2    -0.242946766196E+04   -0.16193E-05   -0.31605E-05  1446   0.642E-03 
 502 F= -.24294677E+04 E0= -.24295514E+04  d E =-.969703E-03
 curvature:  -2.83 expect dE=-0.967E-02 dE for cont linesearch -0.509E-07
 trial: gam= 0.90225 g(F)=  0.342E-02 g(S)=  0.000E+00 ort =-0.276E-04 (trialstep = 0.504E+00)
 search vector abs. value=  0.379E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946753401E+04    0.12633E-03   -0.67399E-01  1704   0.997E-01    0.214E-01
DAV:   2    -0.242946879708E+04   -0.12631E-02   -0.15580E-02  1995   0.139E-01    0.125E-01
DAV:   3    -0.242946872964E+04    0.67438E-04   -0.21109E-03  2319   0.394E-02    0.113E-01
DAV:   4    -0.242946860007E+04    0.12957E-03   -0.11550E-03  2328   0.264E-02    0.630E-02
DAV:   5    -0.242946860207E+04   -0.20002E-05   -0.55855E-04  2130   0.244E-02    0.474E-02
DAV:   6    -0.242946856711E+04    0.34962E-04   -0.29192E-04  2103   0.146E-02    0.140E-02
DAV:   7    -0.242946856582E+04    0.12896E-05   -0.22887E-05  1419   0.648E-03 
 503 F= -.24294686E+04 E0= -.24295529E+04  d E =-.903861E-03
 trial-energy change:   -0.000904  1 .order   -0.000901   -0.001713   -0.000089
 step:   0.5321(harm=  0.5321)  dis= 0.00282  next Energy= -2429.468566 (dE=-0.904E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946856223E+04    0.48811E-05   -0.20867E-03  1752   0.558E-02    0.142E-02
DAV:   2    -0.242946856612E+04   -0.38928E-05   -0.60652E-05  1977   0.883E-03 
 504 F= -.24294686E+04 E0= -.24295530E+04  d E =-.904162E-03
 curvature:  -2.97 expect dE=-0.955E-02 dE for cont linesearch -0.381E-07
 trial: gam= 0.88725 g(F)=  0.321E-02 g(S)=  0.000E+00 ort =-0.221E-04 (trialstep = 0.510E+00)
 search vector abs. value=  0.330E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946849308E+04    0.69154E-04   -0.59036E-01  1704   0.935E-01    0.204E-01
DAV:   2    -0.242946956663E+04   -0.10736E-02   -0.13214E-02  1986   0.129E-01    0.104E-01
DAV:   3    -0.242946946616E+04    0.10047E-03   -0.48565E-04  2121   0.272E-02    0.732E-02
DAV:   4    -0.242946947705E+04   -0.10894E-04   -0.85600E-04  2409   0.251E-02    0.814E-02
DAV:   5    -0.242946940642E+04    0.70632E-04   -0.59581E-04  2247   0.212E-02    0.226E-02
DAV:   6    -0.242946940932E+04   -0.28973E-05   -0.10764E-04  1923   0.979E-03    0.154E-02
DAV:   7    -0.242946940682E+04    0.24973E-05   -0.17944E-05  1104   0.533E-03 
 505 F= -.24294694E+04 E0= -.24295539E+04  d E =-.840697E-03
 trial-energy change:   -0.000841  1 .order   -0.000830   -0.001629   -0.000031
 step:   0.5199(harm=  0.5199)  dis= 0.00267  next Energy= -2429.469397 (dE=-0.831E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946940597E+04    0.33457E-05   -0.24671E-04  1770   0.193E-02    0.765E-03
DAV:   2    -0.242946940635E+04   -0.37934E-06   -0.10434E-05   996   0.384E-03 
 506 F= -.24294694E+04 E0= -.24295539E+04  d E =-.840228E-03
 curvature:  -2.69 expect dE=-0.804E-02 dE for cont linesearch -0.224E-08
 trial: gam= 0.91679 g(F)=  0.299E-02 g(S)=  0.000E+00 ort = 0.525E-05 (trialstep = 0.512E+00)
 search vector abs. value=  0.308E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242946938571E+04    0.20259E-04   -0.54654E-01  1704   0.900E-01    0.194E-01
DAV:   2    -0.242947037009E+04   -0.98438E-03   -0.12247E-02  1995   0.124E-01    0.101E-01
DAV:   3    -0.242947027728E+04    0.92807E-04   -0.61667E-04  2112   0.275E-02    0.701E-02
DAV:   4    -0.242947025502E+04    0.22265E-04   -0.69038E-04  2229   0.234E-02    0.598E-02
DAV:   5    -0.242947021556E+04    0.39457E-04   -0.42388E-04  2238   0.208E-02    0.314E-02
DAV:   6    -0.242947020791E+04    0.76530E-05   -0.14557E-04  1941   0.106E-02    0.153E-02
DAV:   7    -0.242947020477E+04    0.31354E-05   -0.19721E-05  1284   0.604E-03 
 507 F= -.24294702E+04 E0= -.24295540E+04  d E =-.798424E-03
 trial-energy change:   -0.000798  1 .order   -0.000801   -0.001533   -0.000069
 step:   0.5361(harm=  0.5361)  dis= 0.00278  next Energy= -2429.470209 (dE=-0.803E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947020127E+04    0.66397E-05   -0.12513E-03  1770   0.434E-02    0.116E-02
DAV:   2    -0.242947020260E+04   -0.13349E-05   -0.33063E-05  1563   0.715E-03 
 508 F= -.24294702E+04 E0= -.24295539E+04  d E =-.796254E-03
 curvature:  -2.76 expect dE=-0.761E-02 dE for cont linesearch -0.416E-08
 trial: gam= 0.90541 g(F)=  0.276E-02 g(S)=  0.000E+00 ort =-0.682E-05 (trialstep = 0.517E+00)
 search vector abs. value=  0.280E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947014662E+04    0.54645E-04   -0.51992E-01  1704   0.878E-01    0.198E-01
DAV:   2    -0.242947109144E+04   -0.94481E-03   -0.11793E-02  1995   0.121E-01    0.101E-01
DAV:   3    -0.242947101621E+04    0.75226E-04   -0.98319E-04  2157   0.296E-02    0.782E-02
DAV:   4    -0.242947096888E+04    0.47330E-04   -0.81204E-04  2202   0.234E-02    0.590E-02
DAV:   5    -0.242947095182E+04    0.17059E-04   -0.45663E-04  2112   0.205E-02    0.397E-02
DAV:   6    -0.242947093293E+04    0.18896E-04   -0.18038E-04  1986   0.114E-02    0.130E-02
DAV:   7    -0.242947093253E+04    0.39930E-06   -0.19606E-05  1194   0.566E-03 
 509 F= -.24294709E+04 E0= -.24295548E+04  d E =-.729923E-03
 trial-energy change:   -0.000730  1 .order   -0.000727   -0.001424   -0.000029
 step:   0.5276(harm=  0.5276)  dis= 0.00260  next Energy= -2429.470930 (dE=-0.727E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947093190E+04    0.10256E-05   -0.24640E-04  1743   0.193E-02    0.742E-03
DAV:   2    -0.242947093235E+04   -0.45089E-06   -0.10135E-05   978   0.364E-03 
 510 F= -.24294709E+04 E0= -.24295548E+04  d E =-.729748E-03
 curvature:  -2.68 expect dE=-0.725E-02 dE for cont linesearch -0.663E-08
 trial: gam= 0.96175 g(F)=  0.271E-02 g(S)=  0.000E+00 ort =-0.832E-05 (trialstep = 0.508E+00)
 search vector abs. value=  0.286E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947092694E+04    0.49586E-05   -0.48630E-01  1704   0.847E-01    0.178E-01
DAV:   2    -0.242947181227E+04   -0.88533E-03   -0.10852E-02  2004   0.116E-01    0.998E-02
DAV:   3    -0.242947176581E+04    0.46455E-04   -0.99754E-04  2283   0.299E-02    0.897E-02
DAV:   4    -0.242947169597E+04    0.69847E-04   -0.82364E-04  2310   0.226E-02    0.574E-02
DAV:   5    -0.242947166527E+04    0.30697E-04   -0.28400E-04  2058   0.205E-02    0.190E-02
DAV:   6    -0.242947166411E+04    0.11611E-05   -0.10059E-04  1986   0.101E-02    0.137E-02
DAV:   7    -0.242947166067E+04    0.34383E-05   -0.14624E-05  1113   0.546E-03 
 511 F= -.24294717E+04 E0= -.24295561E+04  d E =-.728318E-03
 trial-energy change:   -0.000728  1 .order   -0.000736   -0.001372   -0.000100
 step:   0.5483(harm=  0.5483)  dis= 0.00275  next Energy= -2429.471673 (dE=-0.740E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947165748E+04    0.66272E-05   -0.30815E-03  1752   0.677E-02    0.156E-02
DAV:   2    -0.242947166289E+04   -0.54047E-05   -0.77910E-05  2058   0.101E-02 
 512 F= -.24294717E+04 E0= -.24295562E+04  d E =-.730534E-03
 curvature:  -2.90 expect dE=-0.792E-02 dE for cont linesearch -0.643E-07
 trial: gam= 0.97582 g(F)=  0.273E-02 g(S)=  0.000E+00 ort =-0.252E-04 (trialstep = 0.493E+00)
 search vector abs. value=  0.299E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947164767E+04    0.98071E-05   -0.48011E-01  1704   0.842E-01    0.185E-01
DAV:   2    -0.242947252740E+04   -0.87972E-03   -0.10761E-02  1995   0.116E-01    0.101E-01
DAV:   3    -0.242947248941E+04    0.37989E-04   -0.10465E-03  2292   0.294E-02    0.935E-02
DAV:   4    -0.242947241140E+04    0.78008E-04   -0.81855E-04  2319   0.226E-02    0.570E-02
DAV:   5    -0.242947238866E+04    0.22739E-04   -0.29293E-04  2040   0.193E-02    0.163E-02
DAV:   6    -0.242947238877E+04   -0.11014E-06   -0.76851E-05  1743   0.907E-03 
 513 F= -.24294724E+04 E0= -.24295567E+04  d E =-.725884E-03
 trial-energy change:   -0.000726  1 .order   -0.000705   -0.001334   -0.000077
 step:   0.5235(harm=  0.5235)  dis= 0.00259  next Energy= -2429.472371 (dE=-0.708E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947238609E+04    0.25695E-05   -0.18259E-03  1752   0.521E-02    0.162E-02
DAV:   2    -0.242947239029E+04   -0.41984E-05   -0.56126E-05  1869   0.850E-03 
 514 F= -.24294724E+04 E0= -.24295567E+04  d E =-.727403E-03
 curvature:  -2.89 expect dE=-0.735E-02 dE for cont linesearch -0.250E-06
 trial: gam= 0.88050 g(F)=  0.254E-02 g(S)=  0.000E+00 ort = 0.508E-04 (trialstep = 0.499E+00)
 search vector abs. value=  0.258E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947239897E+04   -0.12875E-04   -0.43643E-01  1704   0.805E-01    0.175E-01
DAV:   2    -0.242947319172E+04   -0.79275E-03   -0.97115E-03  1995   0.111E-01    0.894E-02
DAV:   3    -0.242947311135E+04    0.80361E-04   -0.30496E-04  2094   0.230E-02    0.589E-02
DAV:   4    -0.242947312221E+04   -0.10853E-04   -0.62297E-04  2364   0.224E-02    0.689E-02
DAV:   5    -0.242947306698E+04    0.55227E-04   -0.46157E-04  2265   0.181E-02    0.214E-02
DAV:   6    -0.242947306719E+04   -0.20849E-06   -0.79862E-05  1707   0.879E-03 
 515 F= -.24294731E+04 E0= -.24295568E+04  d E =-.676900E-03
 trial-energy change:   -0.000677  1 .order   -0.000679   -0.001292   -0.000066
 step:   0.5264(harm=  0.5264)  dis= 0.00249  next Energy= -2429.473071 (dE=-0.681E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947306295E+04    0.40348E-05   -0.12973E-03  1752   0.441E-02    0.150E-02
DAV:   2    -0.242947306433E+04   -0.13874E-05   -0.41665E-05  1752   0.782E-03 
 516 F= -.24294731E+04 E0= -.24295567E+04  d E =-.674044E-03
 curvature:  -2.63 expect dE=-0.617E-02 dE for cont linesearch -0.557E-07
 trial: gam= 0.93659 g(F)=  0.235E-02 g(S)=  0.000E+00 ort = 0.234E-04 (trialstep = 0.505E+00)
 search vector abs. value=  0.250E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947305042E+04    0.12521E-04   -0.43238E-01  1704   0.799E-01    0.176E-01
DAV:   2    -0.242947385138E+04   -0.80095E-03   -0.98188E-03  1995   0.110E-01    0.922E-02
DAV:   3    -0.242947378971E+04    0.61670E-04   -0.68365E-04  2085   0.257E-02    0.664E-02
DAV:   4    -0.242947375440E+04    0.35310E-04   -0.52138E-04  2103   0.201E-02    0.491E-02
DAV:   5    -0.242947374190E+04    0.12503E-04   -0.33454E-04  2175   0.182E-02    0.363E-02
DAV:   6    -0.242947372806E+04    0.13838E-04   -0.15076E-04  1896   0.103E-02    0.126E-02
DAV:   7    -0.242947372747E+04    0.58621E-06   -0.15105E-05  1149   0.495E-03 
 517 F= -.24294737E+04 E0= -.24295577E+04  d E =-.663138E-03
 trial-energy change:   -0.000663  1 .order   -0.000666   -0.001199   -0.000134
 step:   0.5685(harm=  0.5685)  dis= 0.00269  next Energy= -2429.473739 (dE=-0.675E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947372244E+04    0.56190E-05   -0.69232E-03  1716   0.101E-01    0.239E-02
DAV:   2    -0.242947373663E+04   -0.14196E-04   -0.17208E-04  2040   0.146E-02    0.121E-02
DAV:   3    -0.242947373536E+04    0.12747E-05   -0.13690E-05  1095   0.398E-03 
 518 F= -.24294737E+04 E0= -.24295578E+04  d E =-.671027E-03
 curvature:  -3.00 expect dE=-0.773E-02 dE for cont linesearch -0.133E-06
 trial: gam= 1.06347 g(F)=  0.258E-02 g(S)=  0.000E+00 ort = 0.333E-04 (trialstep = 0.418E+00)
 search vector abs. value=  0.310E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947385795E+04   -0.12132E-03   -0.36319E-01  1704   0.732E-01    0.155E-01
DAV:   2    -0.242947451395E+04   -0.65600E-03   -0.82006E-03  1995   0.101E-01    0.877E-02
DAV:   3    -0.242947446116E+04    0.52784E-04   -0.76629E-04  2094   0.252E-02    0.643E-02
DAV:   4    -0.242947441452E+04    0.46641E-04   -0.41606E-04  2094   0.182E-02    0.390E-02
DAV:   5    -0.242947440074E+04    0.13782E-04   -0.16888E-04  2049   0.158E-02    0.152E-02
DAV:   6    -0.242947440034E+04    0.39546E-06   -0.56258E-05  1545   0.781E-03 
 519 F= -.24294744E+04 E0= -.24295589E+04  d E =-.664985E-03
 trial-energy change:   -0.000665  1 .order   -0.000659   -0.001095   -0.000224
 step:   0.5263(harm=  0.5263)  dis= 0.00272  next Energy= -2429.474424 (dE=-0.688E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947439441E+04    0.63327E-05   -0.24307E-02  1716   0.189E-01    0.436E-02
DAV:   2    -0.242947444229E+04   -0.47888E-04   -0.59938E-04  2013   0.274E-02    0.237E-02
DAV:   3    -0.242947443897E+04    0.33226E-05   -0.71170E-05  1428   0.752E-03 
 520 F= -.24294744E+04 E0= -.24295591E+04  d E =-.703613E-03
 curvature:  -3.11 expect dE=-0.765E-02 dE for cont linesearch -0.544E-05
 trial: gam= 0.82532 g(F)=  0.246E-02 g(S)=  0.000E+00 ort = 0.233E-03 (trialstep = 0.440E+00)
 search vector abs. value=  0.239E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947457619E+04   -0.13390E-03   -0.33147E-01  1704   0.700E-01    0.163E-01
DAV:   2    -0.242947517627E+04   -0.60007E-03   -0.76202E-03  2013   0.976E-02    0.850E-02
DAV:   3    -0.242947511864E+04    0.57628E-04   -0.65851E-04  2103   0.255E-02    0.626E-02
DAV:   4    -0.242947507892E+04    0.39721E-04   -0.45983E-04  2112   0.190E-02    0.411E-02
DAV:   5    -0.242947506930E+04    0.96184E-05   -0.23107E-04  2049   0.163E-02    0.262E-02
DAV:   6    -0.242947506228E+04    0.70165E-05   -0.86363E-05  1581   0.871E-03 
 521 F= -.24294751E+04 E0= -.24295593E+04  d E =-.623311E-03
 trial-energy change:   -0.000623  1 .order   -0.000628   -0.001165   -0.000091
 step:   0.4775(harm=  0.4775)  dis= 0.00208  next Energy= -2429.475071 (dE=-0.632E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947506138E+04    0.79188E-05   -0.24638E-03  1734   0.606E-02    0.183E-02
DAV:   2    -0.242947506642E+04   -0.50385E-05   -0.74753E-05  1968   0.985E-03 
 522 F= -.24294751E+04 E0= -.24295593E+04  d E =-.627447E-03
 curvature:  -2.16 expect dE=-0.401E-02 dE for cont linesearch -0.168E-06
 trial: gam= 0.79532 g(F)=  0.186E-02 g(S)=  0.000E+00 ort = 0.432E-04 (trialstep = 0.448E+00)
 search vector abs. value=  0.171E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947520703E+04   -0.14565E-03   -0.23989E-01  1704   0.596E-01    0.136E-01
DAV:   2    -0.242947563682E+04   -0.42979E-03   -0.54351E-03  2031   0.827E-02    0.681E-02
DAV:   3    -0.242947559501E+04    0.41807E-04   -0.35376E-04  2112   0.191E-02    0.483E-02
DAV:   4    -0.242947557795E+04    0.17060E-04   -0.32416E-04  2112   0.158E-02    0.361E-02
DAV:   5    -0.242947556350E+04    0.14455E-04   -0.17342E-04  2013   0.137E-02    0.223E-02
DAV:   6    -0.242947555893E+04    0.45725E-05   -0.64986E-05  1392   0.727E-03 
 523 F= -.24294756E+04 E0= -.24295594E+04  d E =-.492508E-03
 trial-energy change:   -0.000493  1 .order   -0.000498   -0.000848   -0.000148
 step:   0.5421(harm=  0.5421)  dis= 0.00201  next Energy= -2429.475580 (dE=-0.513E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947555596E+04    0.75385E-05   -0.10791E-02  1716   0.127E-01    0.315E-02
DAV:   2    -0.242947557675E+04   -0.20793E-04   -0.26775E-04  2049   0.185E-02    0.148E-02
DAV:   3    -0.242947557441E+04    0.23473E-05   -0.19250E-05  1194   0.471E-03 
 524 F= -.24294756E+04 E0= -.24295593E+04  d E =-.507988E-03
 curvature:  -2.44 expect dE=-0.525E-02 dE for cont linesearch -0.713E-06
 trial: gam= 1.04304 g(F)=  0.215E-02 g(S)=  0.000E+00 ort = 0.706E-04 (trialstep = 0.382E+00)
 search vector abs. value=  0.209E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947580148E+04   -0.22472E-03   -0.20448E-01  1704   0.548E-01    0.123E-01
DAV:   2    -0.242947617895E+04   -0.37748E-03   -0.47893E-03  2004   0.765E-02    0.680E-02
DAV:   3    -0.242947614858E+04    0.30370E-04   -0.51734E-04  2112   0.209E-02    0.529E-02
DAV:   4    -0.242947611723E+04    0.31351E-04   -0.29414E-04  2085   0.145E-02    0.318E-02
DAV:   5    -0.242947611721E+04    0.16880E-07   -0.17730E-04  2067   0.134E-02    0.306E-02
DAV:   6    -0.242947610633E+04    0.10886E-04   -0.87113E-05  1437   0.765E-03    0.828E-03
DAV:   7    -0.242947610644E+04   -0.11316E-06   -0.88023E-06  1149   0.416E-03 
 525 F= -.24294761E+04 E0= -.24295601E+04  d E =-.532034E-03
 trial-energy change:   -0.000532  1 .order   -0.000540   -0.000848   -0.000231
 step:   0.5247(harm=  0.5247)  dis= 0.00218  next Energy= -2429.476158 (dE=-0.583E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947610384E+04    0.24848E-05   -0.28880E-02  1716   0.206E-01    0.466E-02
DAV:   2    -0.242947615964E+04   -0.55795E-04   -0.71435E-04  2031   0.294E-02    0.263E-02
DAV:   3    -0.242947615425E+04    0.53853E-05   -0.98272E-05  1509   0.876E-03 
 526 F= -.24294762E+04 E0= -.24295603E+04  d E =-.579846E-03
 curvature:  -2.46 expect dE=-0.492E-02 dE for cont linesearch -0.284E-05
 trial: gam= 0.86311 g(F)=  0.200E-02 g(S)=  0.000E+00 ort = 0.155E-03 (trialstep = 0.410E+00)
 search vector abs. value=  0.178E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947637220E+04   -0.21256E-03   -0.20429E-01  1704   0.549E-01    0.127E-01
DAV:   2    -0.242947673738E+04   -0.36518E-03   -0.47262E-03  2022   0.766E-02    0.705E-02
DAV:   3    -0.242947670942E+04    0.27962E-04   -0.54317E-04  2193   0.225E-02    0.600E-02
DAV:   4    -0.242947667270E+04    0.36718E-04   -0.37774E-04  2229   0.161E-02    0.381E-02
DAV:   5    -0.242947667002E+04    0.26860E-05   -0.22828E-04  2076   0.144E-02    0.303E-02
DAV:   6    -0.242947665725E+04    0.12767E-04   -0.98918E-05  1473   0.880E-03    0.856E-03
DAV:   7    -0.242947665723E+04    0.15309E-07   -0.12013E-05  1122   0.448E-03 
 527 F= -.24294767E+04 E0= -.24295611E+04  d E =-.502979E-03
 trial-energy change:   -0.000503  1 .order   -0.000527   -0.000876   -0.000179
 step:   0.5157(harm=  0.5157)  dis= 0.00196  next Energy= -2429.476705 (dE=-0.550E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947665682E+04    0.42541E-06   -0.13614E-02  1716   0.142E-01    0.331E-02
DAV:   2    -0.242947668369E+04   -0.26866E-04   -0.34016E-04  2040   0.204E-02    0.186E-02
DAV:   3    -0.242947668161E+04    0.20769E-05   -0.51428E-05  1311   0.654E-03 
 528 F= -.24294767E+04 E0= -.24295611E+04  d E =-.527359E-03
 curvature:  -2.15 expect dE=-0.404E-02 dE for cont linesearch -0.102E-05
 trial: gam= 0.89699 g(F)=  0.188E-02 g(S)=  0.000E+00 ort = 0.920E-04 (trialstep = 0.431E+00)
 search vector abs. value=  0.164E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947683379E+04   -0.15010E-03   -0.21441E-01  1704   0.563E-01    0.130E-01
DAV:   2    -0.242947722162E+04   -0.38783E-03   -0.48878E-03  2022   0.783E-02    0.710E-02
DAV:   3    -0.242947720501E+04    0.16611E-04   -0.64205E-04  2310   0.218E-02    0.686E-02
DAV:   4    -0.242947715639E+04    0.48622E-04   -0.44112E-04  2184   0.163E-02    0.378E-02
DAV:   5    -0.242947714314E+04    0.13245E-04   -0.11531E-04  1995   0.141E-02    0.101E-02
DAV:   6    -0.242947714347E+04   -0.33119E-06   -0.36123E-05  1473   0.687E-03 
 529 F= -.24294771E+04 E0= -.24295612E+04  d E =-.461860E-03
 trial-energy change:   -0.000462  1 .order   -0.000469   -0.000845   -0.000093
 step:   0.4847(harm=  0.4847)  dis= 0.00178  next Energy= -2429.477157 (dE=-0.475E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947714304E+04    0.10131E-06   -0.33362E-03  1734   0.703E-02    0.192E-02
DAV:   2    -0.242947714939E+04   -0.63514E-05   -0.90153E-05  2013   0.107E-02 
 530 F= -.24294771E+04 E0= -.24295611E+04  d E =-.467779E-03
 curvature:  -2.02 expect dE=-0.366E-02 dE for cont linesearch -0.110E-06
 trial: gam= 0.86280 g(F)=  0.181E-02 g(S)=  0.000E+00 ort = 0.299E-04 (trialstep = 0.442E+00)
 search vector abs. value=  0.140E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947732591E+04   -0.18287E-03   -0.19260E-01  1704   0.534E-01    0.125E-01
DAV:   2    -0.242947767346E+04   -0.34755E-03   -0.44499E-03  2013   0.749E-02    0.636E-02
DAV:   3    -0.242947763499E+04    0.38468E-04   -0.30279E-04  2112   0.194E-02    0.451E-02
DAV:   4    -0.242947761684E+04    0.18159E-04   -0.25888E-04  2094   0.146E-02    0.318E-02
DAV:   5    -0.242947760486E+04    0.11975E-04   -0.13238E-04  1986   0.125E-02    0.161E-02
DAV:   6    -0.242947760326E+04    0.16029E-05   -0.46010E-05  1266   0.638E-03 
 531 F= -.24294776E+04 E0= -.24295614E+04  d E =-.453867E-03
 trial-energy change:   -0.000454  1 .order   -0.000451   -0.000810   -0.000093
 step:   0.4991(harm=  0.4991)  dis= 0.00173  next Energy= -2429.477607 (dE=-0.457E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947760278E+04    0.20773E-05   -0.32583E-03  1734   0.696E-02    0.194E-02
DAV:   2    -0.242947760920E+04   -0.64191E-05   -0.90679E-05  2013   0.108E-02 
 532 F= -.24294776E+04 E0= -.24295614E+04  d E =-.459812E-03
 curvature:  -1.91 expect dE=-0.326E-02 dE for cont linesearch -0.190E-07
 trial: gam= 0.89609 g(F)=  0.170E-02 g(S)=  0.000E+00 ort = 0.118E-04 (trialstep = 0.453E+00)
 search vector abs. value=  0.130E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947779980E+04   -0.19701E-03   -0.18133E-01  1704   0.517E-01    0.121E-01
DAV:   2    -0.242947814629E+04   -0.34649E-03   -0.44186E-03  2022   0.738E-02    0.745E-02
DAV:   3    -0.242947812901E+04    0.17281E-04   -0.88825E-04  2301   0.244E-02    0.699E-02
DAV:   4    -0.242947807111E+04    0.57901E-04   -0.42959E-04  2184   0.164E-02    0.353E-02
DAV:   5    -0.242947807319E+04   -0.20784E-05   -0.21052E-04  2040   0.138E-02    0.285E-02
DAV:   6    -0.242947805995E+04    0.13233E-04   -0.99834E-05  1590   0.914E-03    0.767E-03
DAV:   7    -0.242947805975E+04    0.20754E-06   -0.10715E-05  1086   0.422E-03 
 533 F= -.24294781E+04 E0= -.24295623E+04  d E =-.450543E-03
 trial-energy change:   -0.000451  1 .order   -0.000448   -0.000777   -0.000118
 step:   0.5344(harm=  0.5344)  dis= 0.00179  next Energy= -2429.478067 (dE=-0.458E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947805963E+04    0.32649E-06   -0.58243E-03  1716   0.929E-02    0.227E-02
DAV:   2    -0.242947807126E+04   -0.11629E-04   -0.15325E-04  2058   0.139E-02    0.131E-02
DAV:   3    -0.242947807010E+04    0.11590E-05   -0.28102E-05  1149   0.474E-03 
 534 F= -.24294781E+04 E0= -.24295624E+04  d E =-.460894E-03
 curvature:  -2.03 expect dE=-0.353E-02 dE for cont linesearch -0.278E-06
 trial: gam= 0.97008 g(F)=  0.174E-02 g(S)=  0.000E+00 ort = 0.422E-04 (trialstep = 0.434E+00)
 search vector abs. value=  0.141E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947824278E+04   -0.17152E-03   -0.18395E-01  1704   0.520E-01    0.122E-01
DAV:   2    -0.242947859317E+04   -0.35039E-03   -0.45692E-03  2022   0.747E-02    0.721E-02
DAV:   3    -0.242947855836E+04    0.34809E-04   -0.79501E-04  2103   0.235E-02    0.559E-02
DAV:   4    -0.242947851494E+04    0.43413E-04   -0.30681E-04  2013   0.153E-02    0.325E-02
DAV:   5    -0.242947851997E+04   -0.50261E-05   -0.21731E-04  2103   0.134E-02    0.358E-02
DAV:   6    -0.242947850399E+04    0.15977E-04   -0.11306E-04  1500   0.850E-03    0.791E-03
DAV:   7    -0.242947850467E+04   -0.67343E-06   -0.10228E-05  1104   0.424E-03 
 535 F= -.24294785E+04 E0= -.24295630E+04  d E =-.434570E-03
 trial-energy change:   -0.000435  1 .order   -0.000444   -0.000774   -0.000114
 step:   0.5093(harm=  0.5093)  dis= 0.00174  next Energy= -2429.478524 (dE=-0.454E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947850431E+04   -0.31287E-06   -0.55285E-03  1716   0.904E-02    0.220E-02
DAV:   2    -0.242947851581E+04   -0.11505E-04   -0.14917E-04  2049   0.135E-02    0.132E-02
DAV:   3    -0.242947851446E+04    0.13510E-05   -0.29020E-05  1149   0.455E-03 
 536 F= -.24294785E+04 E0= -.24295630E+04  d E =-.444364E-03
 curvature:  -2.01 expect dE=-0.322E-02 dE for cont linesearch -0.312E-06
 trial: gam= 0.86624 g(F)=  0.160E-02 g(S)=  0.000E+00 ort = 0.467E-04 (trialstep = 0.449E+00)
 search vector abs. value=  0.122E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947867026E+04   -0.15445E-03   -0.17712E-01  1704   0.511E-01    0.123E-01
DAV:   2    -0.242947900230E+04   -0.33204E-03   -0.44020E-03  2022   0.735E-02    0.706E-02
DAV:   3    -0.242947896561E+04    0.36688E-04   -0.77290E-04  2220   0.239E-02    0.558E-02
DAV:   4    -0.242947892318E+04    0.42430E-04   -0.30618E-04  2130   0.150E-02    0.304E-02
DAV:   5    -0.242947892715E+04   -0.39742E-05   -0.19020E-04  2049   0.133E-02    0.325E-02
DAV:   6    -0.242947891197E+04    0.15187E-04   -0.96131E-05  1500   0.878E-03    0.824E-03
DAV:   7    -0.242947891217E+04   -0.19942E-06   -0.10631E-05  1140   0.428E-03 
 537 F= -.24294789E+04 E0= -.24295630E+04  d E =-.397706E-03
 trial-energy change:   -0.000398  1 .order   -0.000408   -0.000738   -0.000078
 step:   0.5020(harm=  0.5020)  dis= 0.00157  next Energy= -2429.478927 (dE=-0.412E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947891144E+04    0.52490E-06   -0.24705E-03  1734   0.606E-02    0.157E-02
DAV:   2    -0.242947891613E+04   -0.46917E-05   -0.70365E-05  2004   0.936E-03 
 538 F= -.24294789E+04 E0= -.24295629E+04  d E =-.401673E-03
 curvature:  -1.87 expect dE=-0.295E-02 dE for cont linesearch -0.241E-07
 trial: gam= 0.94085 g(F)=  0.158E-02 g(S)=  0.000E+00 ort =-0.126E-04 (trialstep = 0.454E+00)
 search vector abs. value=  0.124E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947904248E+04   -0.13104E-03   -0.18054E-01  1704   0.516E-01    0.120E-01
DAV:   2    -0.242947937718E+04   -0.33470E-03   -0.41769E-03  2013   0.725E-02    0.621E-02
DAV:   3    -0.242947935344E+04    0.23742E-04   -0.36467E-04  2274   0.191E-02    0.551E-02
DAV:   4    -0.242947932907E+04    0.24364E-04   -0.34019E-04  2112   0.144E-02    0.375E-02
DAV:   5    -0.242947931698E+04    0.12090E-04   -0.12958E-04  1950   0.125E-02    0.135E-02
DAV:   6    -0.242947931586E+04    0.11253E-05   -0.42686E-05  1419   0.668E-03 
 539 F= -.24294793E+04 E0= -.24295632E+04  d E =-.399726E-03
 trial-energy change:   -0.000400  1 .order   -0.000393   -0.000711   -0.000075
 step:   0.5082(harm=  0.5082)  dis= 0.00162  next Energy= -2429.479314 (dE=-0.398E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947931535E+04    0.16340E-05   -0.25800E-03  1734   0.617E-02    0.171E-02
DAV:   2    -0.242947932066E+04   -0.53085E-05   -0.70487E-05  1950   0.954E-03 
 540 F= -.24294793E+04 E0= -.24295632E+04  d E =-.404526E-03
 curvature:  -2.01 expect dE=-0.311E-02 dE for cont linesearch -0.180E-06
 trial: gam= 0.90184 g(F)=  0.155E-02 g(S)=  0.000E+00 ort = 0.333E-04 (trialstep = 0.465E+00)
 search vector abs. value=  0.117E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947947516E+04   -0.15980E-03   -0.17595E-01  1704   0.508E-01    0.120E-01
DAV:   2    -0.242947979647E+04   -0.32132E-03   -0.40943E-03  2031   0.716E-02    0.607E-02
DAV:   3    -0.242947976778E+04    0.28689E-04   -0.30754E-04  2139   0.188E-02    0.490E-02
DAV:   4    -0.242947974867E+04    0.19113E-04   -0.29127E-04  2121   0.144E-02    0.364E-02
DAV:   5    -0.242947973765E+04    0.11021E-04   -0.16710E-04  2022   0.133E-02    0.218E-02
DAV:   6    -0.242947973170E+04    0.59508E-05   -0.64068E-05  1410   0.733E-03 
 541 F= -.24294797E+04 E0= -.24295641E+04  d E =-.411038E-03
 trial-energy change:   -0.000411  1 .order   -0.000408   -0.000733   -0.000082
 step:   0.5240(harm=  0.5240)  dis= 0.00163  next Energy= -2429.479733 (dE=-0.413E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947973078E+04    0.68690E-05   -0.28630E-03  1734   0.650E-02    0.181E-02
DAV:   2    -0.242947973615E+04   -0.53687E-05   -0.80260E-05  2013   0.102E-02 
 542 F= -.24294797E+04 E0= -.24295642E+04  d E =-.415488E-03
 curvature:  -1.94 expect dE=-0.294E-02 dE for cont linesearch -0.436E-08
 trial: gam= 0.97834 g(F)=  0.151E-02 g(S)=  0.000E+00 ort = 0.512E-05 (trialstep = 0.439E+00)
 search vector abs. value=  0.127E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242947987191E+04   -0.14113E-03   -0.17210E-01  1704   0.503E-01    0.114E-01
DAV:   2    -0.242948018876E+04   -0.31685E-03   -0.39692E-03  2013   0.700E-02    0.587E-02
DAV:   3    -0.242948015850E+04    0.30256E-04   -0.25255E-04  2112   0.169E-02    0.424E-02
DAV:   4    -0.242948014571E+04    0.12792E-04   -0.23216E-04  2022   0.132E-02    0.312E-02
DAV:   5    -0.242948013751E+04    0.82053E-05   -0.13232E-04  1977   0.119E-02    0.213E-02
DAV:   6    -0.242948013278E+04    0.47231E-05   -0.52616E-05  1203   0.636E-03 
 543 F= -.24294801E+04 E0= -.24295646E+04  d E =-.396635E-03
 trial-energy change:   -0.000397  1 .order   -0.000395   -0.000665   -0.000125
 step:   0.5400(harm=  0.5400)  dis= 0.00169  next Energy= -2429.480146 (dE=-0.409E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948013111E+04    0.63949E-05   -0.92781E-03  1716   0.117E-01    0.286E-02
DAV:   2    -0.242948014979E+04   -0.18681E-04   -0.23141E-04  2031   0.170E-02    0.135E-02
DAV:   3    -0.242948014794E+04    0.18547E-05   -0.11878E-05  1104   0.417E-03 
 544 F= -.24294801E+04 E0= -.24295645E+04  d E =-.411790E-03
 curvature:  -2.26 expect dE=-0.369E-02 dE for cont linesearch -0.692E-06
 trial: gam= 1.00957 g(F)=  0.163E-02 g(S)=  0.000E+00 ort = 0.623E-04 (trialstep = 0.396E+00)
 search vector abs. value=  0.147E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948032527E+04   -0.17547E-03   -0.16500E-01  1704   0.492E-01    0.112E-01
DAV:   2    -0.242948062071E+04   -0.29544E-03   -0.37550E-03  2013   0.685E-02    0.593E-02
DAV:   3    -0.242948060414E+04    0.16561E-04   -0.40365E-04  2229   0.187E-02    0.535E-02
DAV:   4    -0.242948057486E+04    0.29289E-04   -0.29100E-04  1905   0.141E-02    0.334E-02
DAV:   5    -0.242948056944E+04    0.54177E-05   -0.14917E-04  2004   0.125E-02    0.204E-02
DAV:   6    -0.242948056371E+04    0.57321E-05   -0.62537E-05  1338   0.695E-03 
 545 F= -.24294806E+04 E0= -.24295646E+04  d E =-.415769E-03
 trial-energy change:   -0.000416  1 .order   -0.000418   -0.000671   -0.000164
 step:   0.5248(harm=  0.5248)  dis= 0.00171  next Energy= -2429.480592 (dE=-0.445E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948056519E+04    0.42503E-05   -0.17462E-02  1716   0.160E-01    0.385E-02
DAV:   2    -0.242948059901E+04   -0.33827E-04   -0.43154E-04  2040   0.233E-02    0.199E-02
DAV:   3    -0.242948059724E+04    0.17720E-05   -0.56658E-05  1365   0.695E-03 
 546 F= -.24294806E+04 E0= -.24295645E+04  d E =-.449305E-03
 curvature:  -2.28 expect dE=-0.363E-02 dE for cont linesearch -0.296E-05
 trial: gam= 0.89387 g(F)=  0.160E-02 g(S)=  0.000E+00 ort = 0.138E-03 (trialstep = 0.422E+00)
 search vector abs. value=  0.136E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948073178E+04   -0.13277E-03   -0.17765E-01  1704   0.511E-01    0.120E-01
DAV:   2    -0.242948106540E+04   -0.33362E-03   -0.42177E-03  2004   0.721E-02    0.652E-02
DAV:   3    -0.242948104671E+04    0.18692E-04   -0.54379E-04  2220   0.209E-02    0.580E-02
DAV:   4    -0.242948100826E+04    0.38448E-04   -0.33816E-04  2103   0.153E-02    0.342E-02
DAV:   5    -0.242948100798E+04    0.28544E-06   -0.18402E-04  2049   0.134E-02    0.270E-02
DAV:   6    -0.242948099803E+04    0.99514E-05   -0.86100E-05  1509   0.775E-03 
 547 F= -.24294810E+04 E0= -.24295650E+04  d E =-.400785E-03
 trial-energy change:   -0.000401  1 .order   -0.000413   -0.000725   -0.000101
 step:   0.4904(harm=  0.4904)  dis= 0.00155  next Energy= -2429.481019 (dE=-0.422E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948099904E+04    0.89394E-05   -0.47288E-03  1716   0.834E-02    0.219E-02
DAV:   2    -0.242948100935E+04   -0.10315E-04   -0.13039E-04  2004   0.126E-02    0.114E-02
DAV:   3    -0.242948100898E+04    0.37422E-06   -0.23155E-05  1086   0.418E-03 
 548 F= -.24294810E+04 E0= -.24295650E+04  d E =-.411738E-03
 curvature:  -1.94 expect dE=-0.272E-02 dE for cont linesearch -0.106E-05
 trial: gam= 0.86468 g(F)=  0.140E-02 g(S)=  0.000E+00 ort = 0.863E-04 (trialstep = 0.436E+00)
 search vector abs. value=  0.117E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948113784E+04   -0.12849E-03   -0.15949E-01  1704   0.483E-01    0.111E-01
DAV:   2    -0.242948142826E+04   -0.29042E-03   -0.36366E-03  2031   0.675E-02    0.549E-02
DAV:   3    -0.242948139643E+04    0.31824E-04   -0.12985E-04  2085   0.146E-02    0.369E-02
DAV:   4    -0.242948139832E+04   -0.18813E-05   -0.20873E-04  2031   0.138E-02    0.406E-02
DAV:   5    -0.242948137818E+04    0.20137E-04   -0.15323E-04  1977   0.115E-02    0.141E-02
DAV:   6    -0.242948137745E+04    0.72803E-06   -0.37994E-05  1248   0.583E-03 
 549 F= -.24294814E+04 E0= -.24295658E+04  d E =-.368472E-03
 trial-energy change:   -0.000368  1 .order   -0.000371   -0.000645   -0.000098
 step:   0.5134(harm=  0.5134)  dis= 0.00153  next Energy= -2429.481389 (dE=-0.380E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948137636E+04    0.18171E-05   -0.51075E-03  1716   0.865E-02    0.226E-02
DAV:   2    -0.242948138615E+04   -0.97869E-05   -0.12989E-04  2040   0.129E-02    0.101E-02
DAV:   3    -0.242948138456E+04    0.15873E-05   -0.47822E-06  1032   0.339E-03 
 550 F= -.24294814E+04 E0= -.24295659E+04  d E =-.375582E-03
 curvature:  -2.03 expect dE=-0.310E-02 dE for cont linesearch -0.195E-06
 trial: gam= 1.01925 g(F)=  0.153E-02 g(S)=  0.000E+00 ort = 0.335E-04 (trialstep = 0.384E+00)
 search vector abs. value=  0.138E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948153524E+04   -0.14909E-03   -0.14847E-01  1704   0.465E-01    0.106E-01
DAV:   2    -0.242948182130E+04   -0.28606E-03   -0.35402E-03  2004   0.656E-02    0.600E-02
DAV:   3    -0.242948180890E+04    0.12399E-04   -0.53610E-04  2238   0.196E-02    0.555E-02
DAV:   4    -0.242948177280E+04    0.36097E-04   -0.29243E-04  1869   0.138E-02    0.304E-02
DAV:   5    -0.242948177363E+04   -0.83414E-06   -0.14878E-04  1986   0.121E-02    0.245E-02
DAV:   6    -0.242948176494E+04    0.86910E-05   -0.71849E-05  1401   0.737E-03 
 551 F= -.24294818E+04 E0= -.24295662E+04  d E =-.380380E-03
 trial-energy change:   -0.000380  1 .order   -0.000380   -0.000599   -0.000162
 step:   0.5260(harm=  0.5260)  dis= 0.00171  next Energy= -2429.481795 (dE=-0.410E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948176069E+04    0.12941E-04   -0.20362E-02  1704   0.172E-01    0.412E-02
DAV:   2    -0.242948180247E+04   -0.41779E-04   -0.50766E-04  2022   0.250E-02    0.217E-02
DAV:   3    -0.242948180082E+04    0.16550E-05   -0.67739E-05  1419   0.737E-03 
 552 F= -.24294818E+04 E0= -.24295662E+04  d E =-.416254E-03
 curvature:  -2.32 expect dE=-0.385E-02 dE for cont linesearch -0.202E-05
 trial: gam= 0.97838 g(F)=  0.166E-02 g(S)=  0.000E+00 ort = 0.109E-03 (trialstep = 0.377E+00)
 search vector abs. value=  0.150E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948197676E+04   -0.17429E-03   -0.16097E-01  1704   0.486E-01    0.113E-01
DAV:   2    -0.242948227140E+04   -0.29464E-03   -0.38174E-03  2004   0.684E-02    0.643E-02
DAV:   3    -0.242948224672E+04    0.24678E-04   -0.57603E-04  2130   0.212E-02    0.528E-02
DAV:   4    -0.242948221249E+04    0.34234E-04   -0.28625E-04  1950   0.141E-02    0.315E-02
DAV:   5    -0.242948221331E+04   -0.82256E-06   -0.16774E-04  1950   0.127E-02    0.292E-02
DAV:   6    -0.242948220188E+04    0.11436E-04   -0.86750E-05  1401   0.825E-03    0.769E-03
DAV:   7    -0.242948220221E+04   -0.33088E-06   -0.11470E-05  1041   0.384E-03 
 553 F= -.24294822E+04 E0= -.24295662E+04  d E =-.401390E-03
 trial-energy change:   -0.000401  1 .order   -0.000421   -0.000666   -0.000175
 step:   0.5119(harm=  0.5119)  dis= 0.00178  next Energy= -2429.482253 (dE=-0.452E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948220051E+04    0.13616E-05   -0.20649E-02  1716   0.174E-01    0.406E-02
DAV:   2    -0.242948224213E+04   -0.41612E-04   -0.52965E-04  2031   0.253E-02    0.241E-02
DAV:   3    -0.242948223849E+04    0.36392E-05   -0.98280E-05  1437   0.850E-03 
 554 F= -.24294822E+04 E0= -.24295662E+04  d E =-.437670E-03
 curvature:  -2.18 expect dE=-0.353E-02 dE for cont linesearch -0.254E-05
 trial: gam= 0.89482 g(F)=  0.162E-02 g(S)=  0.000E+00 ort = 0.132E-03 (trialstep = 0.404E+00)
 search vector abs. value=  0.139E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948239125E+04   -0.14913E-03   -0.17321E-01  1704   0.503E-01    0.120E-01
DAV:   2    -0.242948271158E+04   -0.32032E-03   -0.41112E-03  2022   0.706E-02    0.637E-02
DAV:   3    -0.242948268140E+04    0.30179E-04   -0.50191E-04  2103   0.205E-02    0.486E-02
DAV:   4    -0.242948265049E+04    0.30906E-04   -0.25862E-04  2058   0.135E-02    0.274E-02
DAV:   5    -0.242948264432E+04    0.61707E-05   -0.88172E-05  1959   0.120E-02 
 555 F= -.24294826E+04 E0= -.24295667E+04  d E =-.405837E-03
 trial-energy change:   -0.000406  1 .order   -0.000411   -0.000703   -0.000120
 step:   0.4876(harm=  0.4876)  dis= 0.00167  next Energy= -2429.482662 (dE=-0.424E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948264662E+04    0.38748E-05   -0.74551E-03  1716   0.104E-01    0.279E-02
DAV:   2    -0.242948266164E+04   -0.15019E-04   -0.19951E-04  2040   0.156E-02    0.152E-02
DAV:   3    -0.242948266159E+04    0.44078E-07   -0.47884E-05  1221   0.572E-03 
 556 F= -.24294827E+04 E0= -.24295667E+04  d E =-.423108E-03
 curvature:  -1.95 expect dE=-0.295E-02 dE for cont linesearch -0.177E-05
 trial: gam= 0.86932 g(F)=  0.151E-02 g(S)=  0.000E+00 ort = 0.112E-03 (trialstep = 0.421E+00)
 search vector abs. value=  0.122E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948278449E+04   -0.12285E-03   -0.16510E-01  1704   0.492E-01    0.116E-01
DAV:   2    -0.242948310475E+04   -0.32026E-03   -0.41583E-03  2022   0.706E-02    0.697E-02
DAV:   3    -0.242948308797E+04    0.16779E-04   -0.86424E-04  2346   0.220E-02    0.659E-02
DAV:   4    -0.242948303937E+04    0.48603E-04   -0.36712E-04  2094   0.144E-02    0.313E-02
DAV:   5    -0.242948304082E+04   -0.14539E-05   -0.14726E-04  2004   0.129E-02    0.243E-02
DAV:   6    -0.242948303087E+04    0.99504E-05   -0.81565E-05  1527   0.799E-03 
 557 F= -.24294830E+04 E0= -.24295675E+04  d E =-.369279E-03
 trial-energy change:   -0.000369  1 .order   -0.000381   -0.000677   -0.000084
 step:   0.4806(harm=  0.4806)  dis= 0.00156  next Energy= -2429.483048 (dE=-0.387E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948303052E+04    0.10303E-04   -0.33542E-03  1716   0.702E-02    0.193E-02
DAV:   2    -0.242948303719E+04   -0.66708E-05   -0.99117E-05  2004   0.110E-02 
 558 F= -.24294830E+04 E0= -.24295676E+04  d E =-.375597E-03
 curvature:  -1.82 expect dE=-0.267E-02 dE for cont linesearch -0.512E-10
 trial: gam= 0.91603 g(F)=  0.146E-02 g(S)=  0.000E+00 ort =-0.585E-06 (trialstep = 0.433E+00)
 search vector abs. value=  0.117E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948313649E+04   -0.10597E-03   -0.17234E-01  1704   0.501E-01    0.118E-01
DAV:   2    -0.242948346407E+04   -0.32758E-03   -0.40537E-03  2022   0.703E-02    0.621E-02
DAV:   3    -0.242948345314E+04    0.10926E-04   -0.54973E-04  2301   0.200E-02    0.635E-02
DAV:   4    -0.242948341022E+04    0.42921E-04   -0.34551E-04  2040   0.144E-02    0.312E-02
DAV:   5    -0.242948340212E+04    0.81012E-05   -0.85373E-05  1950   0.122E-02 
 559 F= -.24294834E+04 E0= -.24295678E+04  d E =-.364930E-03
 trial-energy change:   -0.000365  1 .order   -0.000353   -0.000633   -0.000073
 step:   0.4891(harm=  0.4891)  dis= 0.00159  next Energy= -2429.483395 (dE=-0.358E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948340546E+04    0.47598E-05   -0.29867E-03  1734   0.661E-02    0.184E-02
DAV:   2    -0.242948341103E+04   -0.55670E-05   -0.79457E-05  1995   0.101E-02 
 560 F= -.24294834E+04 E0= -.24295678E+04  d E =-.373838E-03
 curvature:  -1.96 expect dE=-0.286E-02 dE for cont linesearch -0.106E-05
 trial: gam= 0.87774 g(F)=  0.146E-02 g(S)=  0.000E+00 ort = 0.798E-04 (trialstep = 0.444E+00)
 search vector abs. value=  0.106E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948355096E+04   -0.14550E-03   -0.16486E-01  1704   0.491E-01    0.112E-01
DAV:   2    -0.242948385881E+04   -0.30785E-03   -0.39313E-03  2022   0.696E-02    0.589E-02
DAV:   3    -0.242948383056E+04    0.28256E-04   -0.37751E-04  2130   0.177E-02    0.440E-02
DAV:   4    -0.242948380971E+04    0.20849E-04   -0.23927E-04  1851   0.130E-02    0.286E-02
DAV:   5    -0.242948380213E+04    0.75766E-05   -0.99371E-05  1959   0.115E-02 
 561 F= -.24294838E+04 E0= -.24295679E+04  d E =-.391103E-03
 trial-energy change:   -0.000391  1 .order   -0.000382   -0.000680   -0.000084
 step:   0.5067(harm=  0.5067)  dis= 0.00160  next Energy= -2429.483799 (dE=-0.388E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948380243E+04    0.72776E-05   -0.33322E-03  1734   0.697E-02    0.196E-02
DAV:   2    -0.242948380890E+04   -0.64676E-05   -0.99494E-05  2004   0.113E-02 
 562 F= -.24294838E+04 E0= -.24295679E+04  d E =-.397869E-03
 curvature:  -1.76 expect dE=-0.221E-02 dE for cont linesearch -0.404E-06
 trial: gam= 0.86845 g(F)=  0.126E-02 g(S)=  0.000E+00 ort = 0.494E-04 (trialstep = 0.457E+00)
 search vector abs. value=  0.935E-02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948390978E+04   -0.10735E-03   -0.15344E-01  1704   0.471E-01    0.112E-01
DAV:   2    -0.242948419844E+04   -0.28866E-03   -0.36485E-03  2013   0.666E-02    0.583E-02
DAV:   3    -0.242948418025E+04    0.18193E-04   -0.42938E-04  2184   0.187E-02    0.506E-02
DAV:   4    -0.242948415163E+04    0.28620E-04   -0.27837E-04  1842   0.139E-02    0.320E-02
DAV:   5    -0.242948414934E+04    0.22916E-05   -0.15655E-04  2031   0.123E-02    0.247E-02
DAV:   6    -0.242948414118E+04    0.81608E-05   -0.70274E-05  1410   0.716E-03 
 563 F= -.24294841E+04 E0= -.24295684E+04  d E =-.332277E-03
 trial-energy change:   -0.000332  1 .order   -0.000330   -0.000593   -0.000067
 step:   0.5146(harm=  0.5146)  dis= 0.00158  next Energy= -2429.484143 (dE=-0.334E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948414135E+04    0.79827E-05   -0.25137E-03  1716   0.604E-02    0.168E-02
DAV:   2    -0.242948414668E+04   -0.53207E-05   -0.68870E-05  1914   0.925E-03 
 564 F= -.24294841E+04 E0= -.24295684E+04  d E =-.337776E-03
 curvature:  -1.85 expect dE=-0.242E-02 dE for cont linesearch -0.971E-07
 trial: gam= 1.00746 g(F)=  0.131E-02 g(S)=  0.000E+00 ort = 0.221E-04 (trialstep = 0.404E+00)
 search vector abs. value=  0.108E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948428342E+04   -0.14206E-03   -0.13767E-01  1704   0.447E-01    0.995E-02
DAV:   2    -0.242948454962E+04   -0.26621E-03   -0.33199E-03  2004   0.630E-02    0.621E-02
DAV:   3    -0.242948453888E+04    0.10737E-04   -0.63111E-04  2310   0.203E-02    0.597E-02
DAV:   4    -0.242948449641E+04    0.42477E-04   -0.27439E-04  1797   0.132E-02    0.273E-02
DAV:   5    -0.242948449656E+04   -0.15255E-06   -0.10862E-04  1950   0.116E-02    0.187E-02
DAV:   6    -0.242948449093E+04    0.56295E-05   -0.52697E-05  1365   0.690E-03 
 565 F= -.24294845E+04 E0= -.24295690E+04  d E =-.344254E-03
 trial-energy change:   -0.000344  1 .order   -0.000340   -0.000537   -0.000143
 step:   0.5507(harm=  0.5507)  dis= 0.00185  next Energy= -2429.484513 (dE=-0.366E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948448911E+04    0.74464E-05   -0.18334E-02  1704   0.163E-01    0.381E-02
DAV:   2    -0.242948452666E+04   -0.37544E-04   -0.46908E-04  2031   0.237E-02    0.230E-02
DAV:   3    -0.242948452559E+04    0.10631E-05   -0.94957E-05  1464   0.787E-03 
 566 F= -.24294845E+04 E0= -.24295691E+04  d E =-.378918E-03
 curvature:  -2.25 expect dE=-0.332E-02 dE for cont linesearch -0.297E-05
 trial: gam= 1.02248 g(F)=  0.148E-02 g(S)=  0.000E+00 ort = 0.120E-03 (trialstep = 0.360E+00)
 search vector abs. value=  0.131E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948468339E+04   -0.15673E-03   -0.13531E-01  1704   0.442E-01    0.105E-01
DAV:   2    -0.242948496270E+04   -0.27931E-03   -0.35468E-03  2013   0.645E-02    0.758E-02
DAV:   3    -0.242948493175E+04    0.30945E-04   -0.95273E-04  2301   0.240E-02    0.649E-02
DAV:   4    -0.242948488107E+04    0.50686E-04   -0.28717E-04  2058   0.137E-02    0.273E-02
DAV:   5    -0.242948488444E+04   -0.33782E-05   -0.14248E-04  1941   0.116E-02    0.222E-02
DAV:   6    -0.242948487644E+04    0.80062E-05   -0.67001E-05  1383   0.741E-03 
 567 F= -.24294849E+04 E0= -.24295693E+04  d E =-.350845E-03
 trial-energy change:   -0.000351  1 .order   -0.000368   -0.000576   -0.000160
 step:   0.4981(harm=  0.4981)  dis= 0.00185  next Energy= -2429.484925 (dE=-0.399E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948487633E+04    0.81151E-05   -0.20165E-02  1704   0.171E-01    0.419E-02
DAV:   2    -0.242948492204E+04   -0.45706E-04   -0.56335E-04  2031   0.257E-02    0.299E-02
DAV:   3    -0.242948491692E+04    0.51162E-05   -0.15423E-04  1563   0.978E-03    0.251E-02
DAV:   4    -0.242948490913E+04    0.77909E-05   -0.42521E-05  1104   0.544E-03 
 568 F= -.24294849E+04 E0= -.24295692E+04  d E =-.383534E-03
 curvature:  -2.03 expect dE=-0.294E-02 dE for cont linesearch -0.197E-05
 trial: gam= 0.92564 g(F)=  0.145E-02 g(S)=  0.000E+00 ort = 0.113E-03 (trialstep = 0.387E+00)
 search vector abs. value=  0.128E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948503365E+04   -0.11673E-03   -0.15427E-01  1704   0.474E-01    0.103E-01
DAV:   2    -0.242948531602E+04   -0.28236E-03   -0.34836E-03  2013   0.656E-02    0.524E-02
DAV:   3    -0.242948529090E+04    0.25116E-04   -0.16993E-04  2148   0.143E-02    0.377E-02
DAV:   4    -0.242948528919E+04    0.17063E-05   -0.23783E-04  1833   0.120E-02    0.385E-02
DAV:   5    -0.242948527345E+04    0.15746E-04   -0.12562E-04  1833   0.113E-02    0.128E-02
DAV:   6    -0.242948527277E+04    0.68126E-06   -0.35108E-05  1329   0.597E-03 
 569 F= -.24294853E+04 E0= -.24295693E+04  d E =-.363639E-03
 trial-energy change:   -0.000364  1 .order   -0.000373   -0.000601   -0.000145
 step:   0.5111(harm=  0.5111)  dis= 0.00192  next Energy= -2429.485305 (dE=-0.396E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948527007E+04    0.33832E-05   -0.15854E-02  1704   0.152E-01    0.352E-02
DAV:   2    -0.242948530111E+04   -0.31041E-04   -0.38551E-04  2031   0.218E-02    0.173E-02
DAV:   3    -0.242948529879E+04    0.23173E-05   -0.32446E-05  1275   0.545E-03 
 570 F= -.24294853E+04 E0= -.24295693E+04  d E =-.389661E-03
 curvature:  -2.12 expect dE=-0.329E-02 dE for cont linesearch -0.116E-05
 trial: gam= 0.97375 g(F)=  0.155E-02 g(S)=  0.000E+00 ort = 0.839E-04 (trialstep = 0.381E+00)
 search vector abs. value=  0.139E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948542406E+04   -0.12295E-03   -0.16436E-01  1704   0.487E-01    0.115E-01
DAV:   2    -0.242948575445E+04   -0.33039E-03   -0.41104E-03  2004   0.697E-02    0.735E-02
DAV:   3    -0.242948573850E+04    0.15952E-04   -0.91012E-04  2310   0.240E-02    0.702E-02
DAV:   4    -0.242948567911E+04    0.59380E-04   -0.39401E-04  2139   0.151E-02    0.311E-02
DAV:   5    -0.242948568327E+04   -0.41511E-05   -0.18225E-04  1959   0.125E-02    0.256E-02
DAV:   6    -0.242948567286E+04    0.10404E-04   -0.85116E-05  1491   0.812E-03    0.683E-03
DAV:   7    -0.242948567310E+04   -0.23765E-06   -0.83209E-06  1023   0.340E-03 
 571 F= -.24294857E+04 E0= -.24295698E+04  d E =-.374310E-03
 trial-energy change:   -0.000374  1 .order   -0.000384   -0.000622   -0.000147
 step:   0.4982(harm=  0.4982)  dis= 0.00201  next Energy= -2429.485706 (dE=-0.407E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948566913E+04    0.37274E-05   -0.15668E-02  1716   0.151E-01    0.364E-02
DAV:   2    -0.242948570440E+04   -0.35264E-04   -0.43041E-04  2040   0.223E-02    0.253E-02
DAV:   3    -0.242948570098E+04    0.34204E-05   -0.11208E-04  1482   0.821E-03    0.219E-02
DAV:   4    -0.242948569497E+04    0.60063E-05   -0.34818E-05  1086   0.483E-03 
 572 F= -.24294857E+04 E0= -.24295699E+04  d E =-.396182E-03
 curvature:  -2.12 expect dE=-0.338E-02 dE for cont linesearch -0.673E-06
 trial: gam= 0.96760 g(F)=  0.160E-02 g(S)=  0.000E+00 ort = 0.664E-04 (trialstep = 0.381E+00)
 search vector abs. value=  0.147E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948581941E+04   -0.11843E-03   -0.17334E-01  1704   0.500E-01    0.108E-01
DAV:   2    -0.242948615004E+04   -0.33063E-03   -0.41467E-03  2004   0.706E-02    0.625E-02
DAV:   3    -0.242948612379E+04    0.26257E-04   -0.59111E-04  2112   0.199E-02    0.487E-02
DAV:   4    -0.242948609053E+04    0.33258E-04   -0.21837E-04  1806   0.132E-02    0.278E-02
DAV:   5    -0.242948609412E+04   -0.35923E-05   -0.17063E-04  2058   0.123E-02    0.325E-02
DAV:   6    -0.242948608149E+04    0.12628E-04   -0.94501E-05  1455   0.778E-03    0.761E-03
DAV:   7    -0.242948608213E+04   -0.63774E-06   -0.90108E-06  1104   0.372E-03 
 573 F= -.24294861E+04 E0= -.24295706E+04  d E =-.387159E-03
 trial-energy change:   -0.000387  1 .order   -0.000399   -0.000634   -0.000165
 step:   0.5154(harm=  0.5154)  dis= 0.00218  next Energy= -2429.486123 (dE=-0.428E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948607585E+04    0.56434E-05   -0.21540E-02  1704   0.177E-01    0.393E-02
DAV:   2    -0.242948612000E+04   -0.44151E-04   -0.56646E-04  2049   0.258E-02    0.244E-02
DAV:   3    -0.242948611432E+04    0.56780E-05   -0.99838E-05  1455   0.796E-03 
 574 F= -.24294861E+04 E0= -.24295708E+04  d E =-.419351E-03
 curvature:  -2.29 expect dE=-0.381E-02 dE for cont linesearch -0.243E-05
 trial: gam= 0.92862 g(F)=  0.166E-02 g(S)=  0.000E+00 ort = 0.125E-03 (trialstep = 0.408E+00)
 search vector abs. value=  0.146E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948622389E+04   -0.10389E-03   -0.20202E-01  1704   0.540E-01    0.127E-01
DAV:   2    -0.242948662542E+04   -0.40154E-03   -0.52410E-03  2022   0.785E-02    0.851E-02
DAV:   3    -0.242948658508E+04    0.40346E-04   -0.12644E-03  2337   0.270E-02    0.717E-02
DAV:   4    -0.242948652576E+04    0.59319E-04   -0.42418E-04  2247   0.161E-02    0.348E-02
DAV:   5    -0.242948653088E+04   -0.51192E-05   -0.22344E-04  1995   0.139E-02    0.306E-02
DAV:   6    -0.242948651599E+04    0.14887E-04   -0.10826E-04  1671   0.933E-03    0.714E-03
DAV:   7    -0.242948651626E+04   -0.26774E-06   -0.92933E-06  1032   0.397E-03 
 575 F= -.24294865E+04 E0= -.24295709E+04  d E =-.401934E-03
 trial-energy change:   -0.000402  1 .order   -0.000420   -0.000727   -0.000113
 step:   0.4831(harm=  0.4831)  dis= 0.00204  next Energy= -2429.486545 (dE=-0.430E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948651492E+04    0.10636E-05   -0.68827E-03  1716   0.999E-02    0.242E-02
DAV:   2    -0.242948652986E+04   -0.14940E-04   -0.19383E-04  2040   0.150E-02    0.154E-02
DAV:   3    -0.242948652812E+04    0.17408E-05   -0.43307E-05  1158   0.515E-03 
 576 F= -.24294865E+04 E0= -.24295708E+04  d E =-.413802E-03
 curvature:  -1.98 expect dE=-0.297E-02 dE for cont linesearch -0.105E-05
 trial: gam= 0.84906 g(F)=  0.150E-02 g(S)=  0.000E+00 ort = 0.881E-04 (trialstep = 0.423E+00)
 search vector abs. value=  0.122E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948663409E+04   -0.10422E-03   -0.17451E-01  1704   0.503E-01    0.111E-01
DAV:   2    -0.242948694884E+04   -0.31475E-03   -0.39528E-03  2013   0.703E-02    0.577E-02
DAV:   3    -0.242948692506E+04    0.23777E-04   -0.28945E-04  2202   0.174E-02    0.496E-02
DAV:   4    -0.242948690700E+04    0.18064E-04   -0.28749E-04  1824   0.135E-02    0.367E-02
DAV:   5    -0.242948689014E+04    0.16858E-04   -0.10638E-04  1923   0.123E-02    0.794E-03
DAV:   6    -0.242948689080E+04   -0.66716E-06   -0.22236E-05  1356   0.617E-03 
 577 F= -.24294869E+04 E0= -.24295709E+04  d E =-.362681E-03
 trial-energy change:   -0.000363  1 .order   -0.000370   -0.000665   -0.000076
 step:   0.4775(harm=  0.4775)  dis= 0.00188  next Energy= -2429.486903 (dE=-0.375E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948689095E+04   -0.80946E-06   -0.29073E-03  1716   0.649E-02    0.168E-02
DAV:   2    -0.242948689637E+04   -0.54237E-05   -0.76352E-05  1995   0.985E-03 
 578 F= -.24294869E+04 E0= -.24295708E+04  d E =-.368247E-03
 curvature:  -1.85 expect dE=-0.264E-02 dE for cont linesearch -0.130E-06
 trial: gam= 0.88419 g(F)=  0.143E-02 g(S)=  0.000E+00 ort = 0.292E-04 (trialstep = 0.434E+00)
 search vector abs. value=  0.110E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948697054E+04   -0.79596E-04   -0.17212E-01  1704   0.499E-01    0.118E-01
DAV:   2    -0.242948730361E+04   -0.33307E-03   -0.41210E-03  2031   0.705E-02    0.593E-02
DAV:   3    -0.242948727941E+04    0.24199E-04   -0.38783E-04  2211   0.181E-02    0.494E-02
DAV:   4    -0.242948725565E+04    0.23759E-04   -0.30111E-04  1968   0.134E-02    0.336E-02
DAV:   5    -0.242948725252E+04    0.31305E-05   -0.15881E-04  1995   0.123E-02    0.235E-02
DAV:   6    -0.242948724467E+04    0.78500E-05   -0.73507E-05  1491   0.732E-03 
 579 F= -.24294872E+04 E0= -.24295714E+04  d E =-.348302E-03
 trial-energy change:   -0.000348  1 .order   -0.000345   -0.000631   -0.000059
 step:   0.4789(harm=  0.4789)  dis= 0.00187  next Energy= -2429.487244 (dE=-0.348E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948724432E+04    0.82025E-05   -0.18755E-03  1716   0.522E-02    0.152E-02
DAV:   2    -0.242948724843E+04   -0.41111E-05   -0.53961E-05  1806   0.820E-03 
 580 F= -.24294872E+04 E0= -.24295714E+04  d E =-.352061E-03
 curvature:  -1.81 expect dE=-0.245E-02 dE for cont linesearch -0.521E-07
 trial: gam= 0.87541 g(F)=  0.135E-02 g(S)=  0.000E+00 ort = 0.178E-04 (trialstep = 0.443E+00)
 search vector abs. value=  0.981E-02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948734326E+04   -0.98936E-04   -0.15988E-01  1704   0.482E-01    0.111E-01
DAV:   2    -0.242948764225E+04   -0.29900E-03   -0.37052E-03  2004   0.677E-02    0.539E-02
DAV:   3    -0.242948761450E+04    0.27758E-04   -0.20653E-04  2184   0.161E-02    0.422E-02
DAV:   4    -0.242948760721E+04    0.72895E-05   -0.27905E-04  1878   0.131E-02    0.387E-02
DAV:   5    -0.242948758947E+04    0.17739E-04   -0.11945E-04  1950   0.117E-02    0.114E-02
DAV:   6    -0.242948758940E+04    0.64625E-07   -0.34519E-05  1374   0.622E-03 
 581 F= -.24294876E+04 E0= -.24295720E+04  d E =-.340972E-03
 trial-energy change:   -0.000341  1 .order   -0.000336   -0.000605   -0.000067
 step:   0.4978(harm=  0.4978)  dis= 0.00189  next Energy= -2429.487588 (dE=-0.340E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948758842E+04    0.10440E-05   -0.24846E-03  1716   0.602E-02    0.164E-02
DAV:   2    -0.242948759313E+04   -0.47054E-05   -0.66260E-05  1977   0.922E-03 
 582 F= -.24294876E+04 E0= -.24295721E+04  d E =-.344699E-03
 curvature:  -1.79 expect dE=-0.230E-02 dE for cont linesearch -0.723E-07
 trial: gam= 0.92344 g(F)=  0.129E-02 g(S)=  0.000E+00 ort = 0.199E-04 (trialstep = 0.454E+00)
 search vector abs. value=  0.969E-02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948769075E+04   -0.10233E-03   -0.16258E-01  1704   0.484E-01    0.111E-01
DAV:   2    -0.242948800936E+04   -0.31861E-03   -0.39266E-03  2022   0.688E-02    0.677E-02
DAV:   3    -0.242948800317E+04    0.61954E-05   -0.77642E-04  2319   0.221E-02    0.684E-02
DAV:   4    -0.242948794599E+04    0.57173E-04   -0.35022E-04  2004   0.145E-02    0.285E-02
DAV:   5    -0.242948794467E+04    0.13261E-05   -0.10608E-04  1977   0.121E-02    0.138E-02
DAV:   6    -0.242948794252E+04    0.21467E-05   -0.40577E-05  1284   0.609E-03 
 583 F= -.24294879E+04 E0= -.24295722E+04  d E =-.349392E-03
 trial-energy change:   -0.000349  1 .order   -0.000338   -0.000592   -0.000084
 step:   0.5291(harm=  0.5291)  dis= 0.00201  next Energy= -2429.487938 (dE=-0.345E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948794380E+04    0.86584E-06   -0.45268E-03  1716   0.809E-02    0.211E-02
DAV:   2    -0.242948795372E+04   -0.99163E-05   -0.12192E-04  2031   0.122E-02    0.121E-02
DAV:   3    -0.242948795386E+04   -0.13949E-06   -0.27016E-05  1041   0.427E-03 
 584 F= -.24294880E+04 E0= -.24295722E+04  d E =-.360728E-03
 curvature:  -1.96 expect dE=-0.261E-02 dE for cont linesearch -0.208E-05
 trial: gam= 0.94898 g(F)=  0.133E-02 g(S)=  0.000E+00 ort = 0.101E-03 (trialstep = 0.443E+00)
 search vector abs. value=  0.102E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948805292E+04   -0.99202E-04   -0.16684E-01  1704   0.492E-01    0.116E-01
DAV:   2    -0.242948839704E+04   -0.34412E-03   -0.44264E-03  2022   0.726E-02    0.788E-02
DAV:   3    -0.242948836517E+04    0.31874E-04   -0.11408E-03  2310   0.264E-02    0.685E-02
DAV:   4    -0.242948830516E+04    0.60007E-04   -0.35155E-04  2058   0.157E-02    0.304E-02
DAV:   5    -0.242948830713E+04   -0.19645E-05   -0.17292E-04  1995   0.132E-02    0.259E-02
DAV:   6    -0.242948829658E+04    0.10544E-04   -0.87739E-05  1500   0.845E-03    0.719E-03
DAV:   7    -0.242948829654E+04    0.38024E-07   -0.89452E-06  1032   0.390E-03 
 585 F= -.24294883E+04 E0= -.24295723E+04  d E =-.342685E-03
 trial-energy change:   -0.000343  1 .order   -0.000354   -0.000632   -0.000076
 step:   0.5041(harm=  0.5041)  dis= 0.00201  next Energy= -2429.488313 (dE=-0.359E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948829498E+04    0.15970E-05   -0.31407E-03  1734   0.678E-02    0.169E-02
DAV:   2    -0.242948830180E+04   -0.68185E-05   -0.90612E-05  2031   0.105E-02 
 586 F= -.24294883E+04 E0= -.24295723E+04  d E =-.347945E-03
 curvature:  -1.81 expect dE=-0.237E-02 dE for cont linesearch -0.127E-06
 trial: gam= 1.01278 g(F)=  0.131E-02 g(S)=  0.000E+00 ort =-0.268E-04 (trialstep = 0.397E+00)
 search vector abs. value=  0.118E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948839158E+04   -0.96594E-04   -0.15022E-01  1704   0.466E-01    0.104E-01
DAV:   2    -0.242948867588E+04   -0.28430E-03   -0.34781E-03  1995   0.646E-02    0.539E-02
DAV:   3    -0.242948865321E+04    0.22672E-04   -0.25975E-04  2148   0.154E-02    0.403E-02
DAV:   4    -0.242948863863E+04    0.14577E-04   -0.21128E-04  1770   0.121E-02    0.289E-02
DAV:   5    -0.242948863431E+04    0.43187E-05   -0.11568E-04  1950   0.107E-02    0.188E-02
DAV:   6    -0.242948863061E+04    0.36997E-05   -0.43622E-05  1185   0.574E-03 
 587 F= -.24294886E+04 E0= -.24295728E+04  d E =-.328809E-03
 trial-energy change:   -0.000329  1 .order   -0.000320   -0.000508   -0.000132
 step:   0.5363(harm=  0.5363)  dis= 0.00237  next Energy= -2429.488645 (dE=-0.343E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948862457E+04    0.97426E-05   -0.18622E-02  1704   0.164E-01    0.388E-02
DAV:   2    -0.242948866308E+04   -0.38512E-04   -0.46085E-04  2031   0.236E-02    0.198E-02
DAV:   3    -0.242948866152E+04    0.15603E-05   -0.49701E-05  1356   0.647E-03 
 588 F= -.24294887E+04 E0= -.24295729E+04  d E =-.359717E-03
 curvature:  -2.47 expect dE=-0.387E-02 dE for cont linesearch -0.287E-05
 trial: gam= 1.00894 g(F)=  0.157E-02 g(S)=  0.000E+00 ort = 0.117E-03 (trialstep = 0.363E+00)
 search vector abs. value=  0.138E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948880453E+04   -0.14145E-03   -0.14757E-01  1704   0.462E-01    0.103E-01
DAV:   2    -0.242948909021E+04   -0.28567E-03   -0.34996E-03  2004   0.652E-02    0.605E-02
DAV:   3    -0.242948908246E+04    0.77438E-05   -0.49955E-04  2301   0.186E-02    0.608E-02
DAV:   4    -0.242948904312E+04    0.39339E-04   -0.33446E-04  1815   0.135E-02    0.305E-02
DAV:   5    -0.242948903613E+04    0.69961E-05   -0.82982E-05  1968   0.119E-02 
 589 F= -.24294890E+04 E0= -.24295735E+04  d E =-.374607E-03
 trial-energy change:   -0.000375  1 .order   -0.000374   -0.000611   -0.000137
 step:   0.4674(harm=  0.4674)  dis= 0.00223  next Energy= -2429.489055 (dE=-0.394E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948904415E+04   -0.10240E-05   -0.12472E-02  1716   0.134E-01    0.323E-02
DAV:   2    -0.242948907004E+04   -0.25891E-04   -0.32696E-04  2040   0.200E-02    0.192E-02
DAV:   3    -0.242948906970E+04    0.33567E-06   -0.66508E-05  1356   0.667E-03 
 590 F= -.24294891E+04 E0= -.24295736E+04  d E =-.408183E-03
 curvature:  -1.91 expect dE=-0.228E-02 dE for cont linesearch -0.660E-05
 trial: gam= 0.69989 g(F)=  0.119E-02 g(S)=  0.000E+00 ort = 0.218E-03 (trialstep = 0.384E+00)
 search vector abs. value=  0.825E-02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948923869E+04   -0.16865E-03   -0.10062E-01  1704   0.381E-01    0.919E-02
DAV:   2    -0.242948942760E+04   -0.18891E-03   -0.24570E-03  2031   0.548E-02    0.492E-02
DAV:   3    -0.242948941056E+04    0.17033E-04   -0.32755E-04  2139   0.164E-02    0.386E-02
DAV:   4    -0.242948939148E+04    0.19084E-04   -0.16791E-04  1590   0.112E-02    0.230E-02
DAV:   5    -0.242948939249E+04   -0.10139E-05   -0.10001E-04  1923   0.955E-03    0.209E-02
DAV:   6    -0.242948938691E+04    0.55867E-05   -0.43909E-05  1131   0.569E-03 
 591 F= -.24294894E+04 E0= -.24295737E+04  d E =-.317203E-03
 trial-energy change:   -0.000317  1 .order   -0.000323   -0.000517   -0.000129
 step:   0.5109(harm=  0.5109)  dis= 0.00187  next Energy= -2429.489414 (dE=-0.344E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948939245E+04    0.46392E-07   -0.11165E-02  1716   0.127E-01    0.322E-02
DAV:   2    -0.242948941531E+04   -0.22866E-04   -0.29093E-04  2040   0.189E-02    0.157E-02
DAV:   3    -0.242948941340E+04    0.19082E-05   -0.35249E-05  1266   0.577E-03 
 592 F= -.24294894E+04 E0= -.24295737E+04  d E =-.343701E-03
 curvature:  -1.56 expect dE=-0.180E-02 dE for cont linesearch -0.198E-05
 trial: gam= 0.97255 g(F)=  0.115E-02 g(S)=  0.000E+00 ort = 0.102E-03 (trialstep = 0.369E+00)
 search vector abs. value=  0.915E-02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948954758E+04   -0.13227E-03   -0.10401E-01  1704   0.388E-01    0.875E-02
DAV:   2    -0.242948975697E+04   -0.20938E-03   -0.27279E-03  2022   0.567E-02    0.609E-02
DAV:   3    -0.242948973524E+04    0.21729E-04   -0.63433E-04  2274   0.194E-02    0.495E-02
DAV:   4    -0.242948970767E+04    0.27572E-04   -0.20534E-04  1779   0.113E-02    0.253E-02
DAV:   5    -0.242948970922E+04   -0.15504E-05   -0.10910E-04  1635   0.962E-03    0.214E-02
DAV:   6    -0.242948970124E+04    0.79813E-05   -0.52515E-05  1356   0.724E-03 
 593 F= -.24294897E+04 E0= -.24295738E+04  d E =-.287835E-03
 trial-energy change:   -0.000288  1 .order   -0.000304   -0.000460   -0.000147
 step:   0.5423(harm=  0.5423)  dis= 0.00217  next Energy= -2429.489752 (dE=-0.339E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948969300E+04    0.16224E-04   -0.23095E-02  1704   0.183E-01    0.425E-02
DAV:   2    -0.242948974234E+04   -0.49346E-04   -0.64697E-04  2031   0.275E-02    0.288E-02
DAV:   3    -0.242948973654E+04    0.58056E-05   -0.15427E-04  1599   0.983E-03    0.223E-02
DAV:   4    -0.242948973056E+04    0.59711E-05   -0.43494E-05  1140   0.545E-03 
 594 F= -.24294897E+04 E0= -.24295738E+04  d E =-.317161E-03
 curvature:  -1.99 expect dE=-0.290E-02 dE for cont linesearch -0.476E-06
 trial: gam= 1.14355 g(F)=  0.146E-02 g(S)=  0.000E+00 ort = 0.468E-04 (trialstep = 0.273E+00)
 search vector abs. value=  0.135E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242948988205E+04   -0.14551E-03   -0.86809E-02  1704   0.354E-01    0.816E-02
DAV:   2    -0.242949004547E+04   -0.16342E-03   -0.19908E-03  1995   0.488E-02    0.400E-02
DAV:   3    -0.242949003454E+04    0.10931E-04   -0.15969E-04  1896   0.116E-02    0.340E-02
DAV:   4    -0.242949002582E+04    0.87221E-05   -0.13682E-04  1563   0.878E-03    0.239E-02
DAV:   5    -0.242949002258E+04    0.32393E-05   -0.63437E-05  1464   0.848E-03 
 595 F= -.24294900E+04 E0= -.24295742E+04  d E =-.292012E-03
 trial-energy change:   -0.000292  1 .order   -0.000298   -0.000412   -0.000183
 step:   0.4916(harm=  0.4916)  dis= 0.00244  next Energy= -2429.490102 (dE=-0.371E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949000582E+04    0.19991E-04   -0.55924E-02  1704   0.284E-01    0.664E-02
DAV:   2    -0.242949011613E+04   -0.11031E-03   -0.13427E-03  2031   0.399E-02    0.318E-02
DAV:   3    -0.242949010961E+04    0.65183E-05   -0.14316E-04  1743   0.104E-02    0.252E-02
DAV:   4    -0.242949010117E+04    0.84463E-05   -0.71029E-05  1338   0.723E-03 
 596 F= -.24294901E+04 E0= -.24295744E+04  d E =-.370603E-03
 curvature:  -2.20 expect dE=-0.337E-02 dE for cont linesearch -0.345E-05
 trial: gam= 0.87135 g(F)=  0.153E-02 g(S)=  0.000E+00 ort = 0.146E-03 (trialstep = 0.317E+00)
 search vector abs. value=  0.121E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949028554E+04   -0.17593E-03   -0.10172E-01  1704   0.383E-01    0.871E-02
DAV:   2    -0.242949049839E+04   -0.21285E-03   -0.27414E-03  2040   0.566E-02    0.628E-02
DAV:   3    -0.242949047780E+04    0.20594E-04   -0.67643E-04  2283   0.196E-02    0.523E-02
DAV:   4    -0.242949044732E+04    0.30475E-04   -0.21857E-04  1725   0.116E-02    0.240E-02
DAV:   5    -0.242949044781E+04   -0.48673E-06   -0.95799E-05  1770   0.956E-03 
 597 F= -.24294904E+04 E0= -.24295749E+04  d E =-.346644E-03
 trial-energy change:   -0.000347  1 .order   -0.000355   -0.000525   -0.000184
 step:   0.4872(harm=  0.4872)  dis= 0.00226  next Energy= -2429.490505 (dE=-0.404E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949044376E+04    0.35682E-05   -0.29506E-02  1704   0.206E-01    0.469E-02
DAV:   2    -0.242949050035E+04   -0.56594E-04   -0.71164E-04  2040   0.297E-02    0.248E-02
DAV:   3    -0.242949049779E+04    0.25614E-05   -0.91348E-05  1581   0.861E-03 
 598 F= -.24294905E+04 E0= -.24295750E+04  d E =-.396622E-03
 curvature:  -1.77 expect dE=-0.221E-02 dE for cont linesearch -0.263E-05
 trial: gam= 0.77060 g(F)=  0.125E-02 g(S)=  0.000E+00 ort = 0.134E-03 (trialstep = 0.351E+00)
 search vector abs. value=  0.862E-02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949064905E+04   -0.14870E-03   -0.90127E-02  1704   0.361E-01    0.893E-02
DAV:   2    -0.242949082154E+04   -0.17250E-03   -0.22397E-03  2040   0.518E-02    0.472E-02
DAV:   3    -0.242949080556E+04    0.15982E-04   -0.28775E-04  2085   0.148E-02    0.373E-02
DAV:   4    -0.242949078778E+04    0.17780E-04   -0.15109E-04  1572   0.104E-02    0.218E-02
DAV:   5    -0.242949078831E+04   -0.52741E-06   -0.98017E-05  1815   0.949E-03 
 599 F= -.24294908E+04 E0= -.24295750E+04  d E =-.290519E-03
 trial-energy change:   -0.000291  1 .order   -0.000295   -0.000474   -0.000116
 step:   0.4639(harm=  0.4639)  dis= 0.00184  next Energy= -2429.490812 (dE=-0.314E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949078853E+04   -0.75372E-06   -0.94006E-03  1716   0.116E-01    0.302E-02
DAV:   2    -0.242949080809E+04   -0.19558E-04   -0.24793E-04  2058   0.173E-02    0.146E-02
DAV:   3    -0.242949080707E+04    0.10193E-05   -0.39266E-05  1257   0.552E-03 
 600 F= -.24294908E+04 E0= -.24295750E+04  d E =-.309284E-03
 curvature:  -1.48 expect dE=-0.168E-02 dE for cont linesearch -0.190E-05
 trial: gam= 0.81047 g(F)=  0.114E-02 g(S)=  0.000E+00 ort = 0.105E-03 (trialstep = 0.373E+00)
 search vector abs. value=  0.697E-02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949096162E+04   -0.15352E-03   -0.85017E-02  1704   0.351E-01    0.846E-02
DAV:   2    -0.242949113283E+04   -0.17122E-03   -0.21896E-03  2022   0.515E-02    0.542E-02
DAV:   3    -0.242949112512E+04    0.77173E-05   -0.55974E-04  2283   0.183E-02    0.518E-02
DAV:   4    -0.242949109008E+04    0.35033E-04   -0.20654E-04  1671   0.116E-02    0.216E-02
DAV:   5    -0.242949109050E+04   -0.42103E-06   -0.82474E-05  1905   0.984E-03 
 601 F= -.24294911E+04 E0= -.24295752E+04  d E =-.283430E-03
 trial-energy change:   -0.000283  1 .order   -0.000279   -0.000456   -0.000101
 step:   0.4797(harm=  0.4797)  dis= 0.00176  next Energy= -2429.491100 (dE=-0.293E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949109306E+04   -0.29792E-05   -0.69009E-03  1716   0.999E-02    0.257E-02
DAV:   2    -0.242949110656E+04   -0.13500E-04   -0.18029E-04  2067   0.151E-02    0.141E-02
DAV:   3    -0.242949110651E+04    0.51354E-07   -0.41473E-05  1212   0.544E-03 
 602 F= -.24294911E+04 E0= -.24295751E+04  d E =-.299436E-03
 curvature:  -1.37 expect dE=-0.145E-02 dE for cont linesearch -0.207E-05
 trial: gam= 0.81995 g(F)=  0.106E-02 g(S)=  0.000E+00 ort = 0.103E-03 (trialstep = 0.395E+00)
 search vector abs. value=  0.591E-02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949122156E+04   -0.11500E-03   -0.84008E-02  1704   0.349E-01    0.891E-02
DAV:   2    -0.242949140493E+04   -0.18337E-03   -0.22947E-03  2049   0.519E-02    0.576E-02
DAV:   3    -0.242949139789E+04    0.70353E-05   -0.65640E-04  2229   0.192E-02    0.562E-02
DAV:   4    -0.242949135696E+04    0.40935E-04   -0.23009E-04  1752   0.117E-02    0.201E-02
DAV:   5    -0.242949135668E+04    0.27583E-06   -0.60582E-05  1977   0.991E-03 
 603 F= -.24294914E+04 E0= -.24295756E+04  d E =-.250171E-03
 trial-energy change:   -0.000250  1 .order   -0.000246   -0.000451   -0.000040
 step:   0.4331(harm=  0.4331)  dis= 0.00148  next Energy= -2429.491354 (dE=-0.248E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949135757E+04   -0.61236E-06   -0.84267E-04  1770   0.348E-02    0.115E-02
DAV:   2    -0.242949135880E+04   -0.12301E-05   -0.23661E-05  1284   0.571E-03 
 604 F= -.24294914E+04 E0= -.24295756E+04  d E =-.252289E-03
 curvature:  -1.12 expect dE=-0.885E-03 dE for cont linesearch -0.797E-06
 trial: gam= 0.67625 g(F)=  0.791E-03 g(S)=  0.000E+00 ort = 0.649E-04 (trialstep = 0.402E+00)
 search vector abs. value=  0.358E-02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949147456E+04   -0.11700E-03   -0.51628E-02  1704   0.273E-01    0.688E-02
DAV:   2    -0.242949157390E+04   -0.99336E-04   -0.12877E-03  2049   0.402E-02    0.316E-02
DAV:   3    -0.242949156041E+04    0.13494E-04   -0.69397E-05  1860   0.999E-03    0.212E-02
DAV:   4    -0.242949155674E+04    0.36708E-05   -0.81868E-05  1383   0.840E-03 
 605 F= -.24294916E+04 E0= -.24295759E+04  d E =-.197937E-03
 trial-energy change:   -0.000198  1 .order   -0.000206   -0.000336   -0.000077
 step:   0.5218(harm=  0.5218)  dis= 0.00141  next Energy= -2429.491577 (dE=-0.218E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949155042E+04    0.99861E-05   -0.43738E-03  1716   0.794E-02    0.241E-02
DAV:   2    -0.242949156183E+04   -0.11414E-04   -0.16769E-04  2094   0.139E-02    0.249E-02
DAV:   3    -0.242949155495E+04    0.68843E-05   -0.75749E-05  1311   0.667E-03 
 606 F= -.24294916E+04 E0= -.24295760E+04  d E =-.196151E-03
 curvature:  -1.12 expect dE=-0.934E-03 dE for cont linesearch -0.599E-06
 trial: gam= 1.11174 g(F)=  0.834E-03 g(S)=  0.000E+00 ort =-0.438E-04 (trialstep = 0.296E+00)
 search vector abs. value=  0.516E-02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949165892E+04   -0.97090E-04   -0.38612E-02  1704   0.236E-01    0.545E-02
DAV:   2    -0.242949173938E+04   -0.80459E-04   -0.98296E-04  2022   0.340E-02    0.356E-02
DAV:   3    -0.242949173666E+04    0.27255E-05   -0.20707E-04  1779   0.110E-02    0.347E-02
DAV:   4    -0.242949172240E+04    0.14256E-04   -0.93458E-05  1365   0.726E-03    0.142E-02
DAV:   5    -0.242949172162E+04    0.77648E-06   -0.22541E-05  1428   0.628E-03 
 607 F= -.24294917E+04 E0= -.24295760E+04  d E =-.166675E-03
 trial-energy change:   -0.000167  1 .order   -0.000167   -0.000232   -0.000101
 step:   0.5234(harm=  0.5234)  dis= 0.00180  next Energy= -2429.491761 (dE=-0.206E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949173083E+04   -0.84249E-05   -0.23080E-02  1704   0.182E-01    0.423E-02
DAV:   2    -0.242949178061E+04   -0.49784E-04   -0.60004E-04  2049   0.265E-02    0.251E-02
DAV:   3    -0.242949178007E+04    0.54177E-06   -0.11918E-04  1545   0.851E-03    0.259E-02
DAV:   4    -0.242949177204E+04    0.80252E-05   -0.53488E-05  1149   0.546E-03 
 608 F= -.24294918E+04 E0= -.24295760E+04  d E =-.217093E-03
 curvature:  -1.72 expect dE=-0.188E-02 dE for cont linesearch -0.487E-05
 trial: gam= 0.91232 g(F)=  0.109E-02 g(S)=  0.000E+00 ort = 0.121E-03 (trialstep = 0.314E+00)
 search vector abs. value=  0.561E-02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949194633E+04   -0.16626E-03   -0.49489E-02  1704   0.268E-01    0.687E-02
DAV:   2    -0.242949204021E+04   -0.93877E-04   -0.12627E-03  2040   0.397E-02    0.353E-02
DAV:   3    -0.242949203521E+04    0.50000E-05   -0.25020E-04  2013   0.130E-02    0.345E-02
DAV:   4    -0.242949201996E+04    0.15244E-04   -0.12142E-04  1455   0.883E-03    0.174E-02
DAV:   5    -0.242949201838E+04    0.15873E-05   -0.43073E-05  1428   0.721E-03 
 609 F= -.24294920E+04 E0= -.24295761E+04  d E =-.246333E-03
 trial-energy change:   -0.000246  1 .order   -0.000253   -0.000377   -0.000129
 step:   0.4780(harm=  0.4780)  dis= 0.00173  next Energy= -2429.492059 (dE=-0.287E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949202575E+04   -0.57820E-05   -0.13472E-02  1716   0.140E-01    0.367E-02
DAV:   2    -0.242949205039E+04   -0.24644E-04   -0.33461E-04  2067   0.209E-02    0.173E-02
DAV:   3    -0.242949204915E+04    0.12429E-05   -0.53638E-05  1347   0.676E-03 
 610 F= -.24294920E+04 E0= -.24295761E+04  d E =-.277103E-03
 curvature:  -1.12 expect dE=-0.904E-03 dE for cont linesearch -0.360E-06
 trial: gam= 0.80037 g(F)=  0.811E-03 g(S)=  0.000E+00 ort = 0.425E-04 (trialstep = 0.347E+00)
 search vector abs. value=  0.447E-02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949215810E+04   -0.10771E-03   -0.47433E-02  1704   0.262E-01    0.653E-02
DAV:   2    -0.242949226385E+04   -0.10576E-03   -0.13922E-03  2049   0.395E-02    0.482E-02
DAV:   3    -0.242949225126E+04    0.12591E-04   -0.41127E-04  1923   0.144E-02    0.388E-02
DAV:   4    -0.242949223398E+04    0.17281E-04   -0.11879E-04  1536   0.856E-03    0.171E-02
DAV:   5    -0.242949223512E+04   -0.11367E-05   -0.52158E-05  1428   0.729E-03 
 611 F= -.24294922E+04 E0= -.24295763E+04  d E =-.185969E-03
 trial-energy change:   -0.000186  1 .order   -0.000196   -0.000293   -0.000100
 step:   0.5265(harm=  0.5265)  dis= 0.00176  next Energy= -2429.492271 (dE=-0.222E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949223539E+04   -0.14086E-05   -0.12595E-02  1716   0.135E-01    0.341E-02
DAV:   2    -0.242949226444E+04   -0.29051E-04   -0.37112E-04  2058   0.204E-02    0.250E-02
DAV:   3    -0.242949226147E+04    0.29680E-05   -0.11674E-04  1509   0.771E-03    0.203E-02
DAV:   4    -0.242949225664E+04    0.48332E-05   -0.30170E-05  1059   0.436E-03 
 612 F= -.24294923E+04 E0= -.24295765E+04  d E =-.207491E-03
 curvature:  -1.39 expect dE=-0.138E-02 dE for cont linesearch -0.472E-06
 trial: gam= 1.07658 g(F)=  0.993E-03 g(S)=  0.000E+00 ort = 0.389E-04 (trialstep = 0.273E+00)
 search vector abs. value=  0.626E-02
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949239390E+04   -0.13243E-03   -0.39560E-02  1704   0.239E-01    0.568E-02
DAV:   2    -0.242949246817E+04   -0.74267E-04   -0.93227E-04  2022   0.340E-02    0.275E-02
DAV:   3    -0.242949246115E+04    0.70190E-05   -0.68491E-05  1500   0.844E-03 
 613 F= -.24294925E+04 E0= -.24295768E+04  d E =-.204515E-03
 trial-energy change:   -0.000205  1 .order   -0.000214   -0.000283   -0.000145
 step:   0.5625(harm=  0.5625)  dis= 0.00226  next Energy= -2429.492548 (dE=-0.291E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949244622E+04    0.21952E-04   -0.44100E-02  1704   0.252E-01    0.646E-02
DAV:   2    -0.242949251686E+04   -0.70641E-04   -0.10207E-03  2040   0.358E-02    0.347E-02
DAV:   3    -0.242949250816E+04    0.87000E-05   -0.15119E-04  1707   0.114E-02    0.318E-02
DAV:   4    -0.242949249748E+04    0.10676E-04   -0.11658E-04  1491   0.876E-03    0.189E-02
DAV:   5    -0.242949249453E+04    0.29573E-05   -0.43916E-05  1428   0.828E-03 
 614 F= -.24294925E+04 E0= -.24295769E+04  d E =-.237889E-03
 curvature:  -1.70 expect dE=-0.239E-02 dE for cont linesearch -0.539E-05
 trial: gam= 1.44967 g(F)=  0.140E-02 g(S)=  0.000E+00 ort =-0.141E-03 (trialstep = 0.147E+00)
 search vector abs. value=  0.142E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949260054E+04   -0.10306E-03   -0.24390E-02  1704   0.187E-01    0.395E-02
DAV:   2    -0.242949265063E+04   -0.50092E-04   -0.59993E-04  2022   0.266E-02    0.257E-02
DAV:   3    -0.242949264926E+04    0.13763E-05   -0.11149E-04  1482   0.812E-03    0.242E-02
DAV:   4    -0.242949264275E+04    0.65073E-05   -0.45163E-05  1095   0.518E-03 
 615 F= -.24294926E+04 E0= -.24295770E+04  d E =-.148225E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000148  1 .order   -0.000158   -0.000176   -0.000140
 step:   0.5862(harm=  0.7259)  dis= 0.00367  next Energy= -2429.492930 (dE=-0.435E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949245688E+04    0.19237E-03   -0.21858E-01  1704   0.559E-01    0.114E-01
DAV:   2    -0.242949289364E+04   -0.43676E-03   -0.51737E-03  2013   0.781E-02    0.747E-02
DAV:   3    -0.242949288374E+04    0.99087E-05   -0.85556E-04  2346   0.227E-02    0.727E-02
DAV:   4    -0.242949282644E+04    0.57298E-04   -0.41854E-04  1959   0.148E-02    0.326E-02
DAV:   5    -0.242949282176E+04    0.46725E-05   -0.10985E-04  1986   0.135E-02    0.106E-02
DAV:   6    -0.242949282163E+04    0.13667E-06   -0.31268E-05  1410   0.610E-03 
 616 F= -.24294928E+04 E0= -.24295770E+04  d E =-.327102E-03
 curvature:  -4.03 expect dE=-0.102E-01 dE for cont linesearch -0.361E-05
 trial: gam= 1.37629 g(F)=  0.253E-02 g(S)=  0.000E+00 ort =-0.113E-03 (trialstep = 0.114E+00)
 search vector abs. value=  0.290E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949301047E+04   -0.18870E-03   -0.31106E-02  1704   0.212E-01    0.467E-02
DAV:   2    -0.242949307240E+04   -0.61926E-04   -0.73878E-04  1959   0.299E-02    0.229E-02
DAV:   3    -0.242949306910E+04    0.32943E-05   -0.47019E-05  1437   0.682E-03 
 617 F= -.24294931E+04 E0= -.24295772E+04  d E =-.247473E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000247  1 .order   -0.000248   -0.000271   -0.000226
 step:   0.4573(harm=  0.6827)  dis= 0.00417  next Energy= -2429.493631 (dE=-0.810E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949298331E+04    0.89080E-04   -0.27843E-01  1704   0.633E-01    0.140E-01
DAV:   2    -0.242949348916E+04   -0.50585E-03   -0.62054E-03  1977   0.871E-02    0.700E-02
DAV:   3    -0.242949343842E+04    0.50740E-04   -0.22032E-04  2103   0.180E-02    0.457E-02
DAV:   4    -0.242949343666E+04    0.17629E-05   -0.34755E-04  2130   0.173E-02    0.416E-02
DAV:   5    -0.242949341147E+04    0.25195E-04   -0.21818E-04  2058   0.139E-02    0.195E-02
DAV:   6    -0.242949340915E+04    0.23177E-05   -0.58110E-05  1419   0.679E-03 
 618 F= -.24294934E+04 E0= -.24295773E+04  d E =-.587519E-03
 curvature:  -3.52 expect dE=-0.589E-02 dE for cont linesearch -0.247E-05
 trial: gam= 0.61762 g(F)=  0.167E-02 g(S)=  0.000E+00 ort = 0.143E-03 (trialstep = 0.183E+00)
 search vector abs. value=  0.129E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949361322E+04   -0.20176E-03   -0.36132E-02  1704   0.228E-01    0.532E-02
DAV:   2    -0.242949368928E+04   -0.76058E-04   -0.91208E-04  2031   0.330E-02    0.291E-02
DAV:   3    -0.242949368839E+04    0.89686E-06   -0.13547E-04  1653   0.950E-03    0.298E-02
DAV:   4    -0.242949367841E+04    0.99782E-05   -0.76791E-05  1311   0.665E-03 
 619 F= -.24294937E+04 E0= -.24295776E+04  d E =-.269260E-03
 trial-energy change:   -0.000269  1 .order   -0.000276   -0.000322   -0.000230
 step:   0.6364(harm=  0.6364)  dis= 0.00393  next Energy= -2429.493969 (dE=-0.560E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949348994E+04    0.19844E-03   -0.21966E-01  1704   0.563E-01    0.128E-01
DAV:   2    -0.242949392364E+04   -0.43370E-03   -0.52614E-03  2040   0.798E-02    0.717E-02
DAV:   3    -0.242949391903E+04    0.46057E-05   -0.86933E-04  2364   0.239E-02    0.743E-02
DAV:   4    -0.242949385380E+04    0.65235E-04   -0.45766E-04  2247   0.161E-02    0.329E-02
DAV:   5    -0.242949384524E+04    0.85619E-05   -0.99936E-05  2004   0.146E-02 
 620 F= -.24294938E+04 E0= -.24295781E+04  d E =-.436089E-03
 curvature:  -2.33 expect dE=-0.537E-02 dE for cont linesearch -0.434E-04
 ZBRENT: interpolating
 opt :   0.5090  next Energy= -2429.493876 (dE=-0.467E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949384614E+04    0.76548E-05   -0.17420E-02  1704   0.158E-01    0.338E-02
DAV:   2    -0.242949387827E+04   -0.32123E-04   -0.41867E-04  2013   0.225E-02    0.223E-02
DAV:   3    -0.242949387552E+04    0.27466E-05   -0.66194E-05  1410   0.650E-03 
 621 F= -.24294939E+04 E0= -.24295782E+04  d E =-.466372E-03
 curvature:  -1.68 expect dE=-0.245E-02 dE for cont linesearch -0.760E-06
 trial: gam= 1.03095 g(F)=  0.146E-02 g(S)=  0.000E+00 ort =-0.765E-04 (trialstep = 0.213E+00)
 search vector abs. value=  0.150E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949401550E+04   -0.13723E-03   -0.54587E-02  1704   0.279E-01    0.568E-02
DAV:   2    -0.242949412800E+04   -0.11250E-03   -0.13050E-03  1986   0.393E-02    0.294E-02
DAV:   3    -0.242949412513E+04    0.28664E-05   -0.13165E-04  1680   0.946E-03    0.287E-02
DAV:   4    -0.242949411660E+04    0.85295E-05   -0.73319E-05  1284   0.650E-03 
 622 F= -.24294941E+04 E0= -.24295784E+04  d E =-.241082E-03
 trial-energy change:   -0.000241  1 .order   -0.000250   -0.000294   -0.000206
 step:   0.7139(harm=  0.7139)  dis= 0.00489  next Energy= -2429.494368 (dE=-0.492E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949374907E+04    0.37606E-03   -0.29723E-01  1704   0.651E-01    0.137E-01
DAV:   2    -0.242949430051E+04   -0.55144E-03   -0.65858E-03  1995   0.893E-02    0.701E-02
DAV:   3    -0.242949426591E+04    0.34602E-04   -0.33914E-04  2193   0.192E-02    0.549E-02
DAV:   4    -0.242949425614E+04    0.97684E-05   -0.43441E-04  2202   0.159E-02    0.505E-02
DAV:   5    -0.242949422773E+04    0.28403E-04   -0.18415E-04  2049   0.151E-02    0.105E-02
DAV:   6    -0.242949422990E+04   -0.21680E-05   -0.38710E-05  1545   0.688E-03 
 623 F= -.24294942E+04 E0= -.24295787E+04  d E =-.354383E-03
 curvature:  -3.89 expect dE=-0.114E-01 dE for cont linesearch -0.486E-04
 ZBRENT: interpolating
 opt :   0.5590  next Energy= -2429.494263 (dE=-0.388E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949421859E+04    0.91425E-05   -0.28602E-02  1704   0.202E-01    0.396E-02
DAV:   2    -0.242949426956E+04   -0.50968E-04   -0.62850E-04  1986   0.274E-02    0.222E-02
DAV:   3    -0.242949426452E+04    0.50387E-05   -0.31383E-05  1320   0.566E-03 
 624 F= -.24294943E+04 E0= -.24295787E+04  d E =-.389002E-03
 curvature:  -2.69 expect dE=-0.525E-02 dE for cont linesearch -0.125E-05
 trial: gam= 1.24384 g(F)=  0.195E-02 g(S)=  0.000E+00 ort =-0.837E-04 (trialstep = 0.170E+00)
 search vector abs. value=  0.250E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949442793E+04   -0.15837E-03   -0.57704E-02  1704   0.287E-01    0.564E-02
DAV:   2    -0.242949454672E+04   -0.11879E-03   -0.13599E-03  1995   0.401E-02    0.294E-02
DAV:   3    -0.242949454453E+04    0.21910E-05   -0.12720E-04  1626   0.951E-03    0.292E-02
DAV:   4    -0.242949453548E+04    0.90418E-05   -0.67547E-05  1203   0.652E-03 
 625 F= -.24294945E+04 E0= -.24295789E+04  d E =-.270962E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000271  1 .order   -0.000283   -0.000314   -0.000252
 step:   0.6792(harm=  0.8604)  dis= 0.00611  next Energy= -2429.495060 (dE=-0.796E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949397781E+04    0.56671E-03   -0.51350E-01  1704   0.856E-01    0.176E-01
DAV:   2    -0.242949493733E+04   -0.95952E-03   -0.11439E-02  1995   0.117E-01    0.924E-02
DAV:   3    -0.242949488300E+04    0.54340E-04   -0.78330E-04  2166   0.266E-02    0.704E-02
DAV:   4    -0.242949484699E+04    0.36004E-04   -0.64859E-04  2238   0.205E-02    0.523E-02
DAV:   5    -0.242949483364E+04    0.13354E-04   -0.36328E-04  2121   0.196E-02    0.345E-02
DAV:   6    -0.242949482055E+04    0.13084E-04   -0.14823E-04  1860   0.105E-02    0.131E-02
DAV:   7    -0.242949481937E+04    0.11858E-05   -0.14951E-05  1149   0.518E-03 
 626 F= -.24294948E+04 E0= -.24295788E+04  d E =-.554845E-03
 curvature:  -5.42 expect dE=-0.169E-01 dE for cont linesearch -0.904E-05
 trial: gam= 1.67710 g(F)=  0.311E-02 g(S)=  0.000E+00 ort =-0.204E-03 (trialstep = 0.934E-01)
 search vector abs. value=  0.728E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949496707E+04   -0.14651E-03   -0.50385E-02  1704   0.268E-01    0.521E-02
DAV:   2    -0.242949506765E+04   -0.10058E-03   -0.11424E-03  1941   0.365E-02    0.277E-02
DAV:   3    -0.242949506217E+04    0.54834E-05   -0.46416E-05  1491   0.704E-03 
 627 F= -.24294951E+04 E0= -.24295789E+04  d E =-.242800E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000243  1 .order   -0.000247   -0.000259   -0.000235
 step:   0.3735(harm=  1.0137)  dis= 0.00589  next Energy= -2429.496224 (dE=-0.140E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949480129E+04    0.26636E-03   -0.45117E-01  1704   0.801E-01    0.158E-01
DAV:   2    -0.242949562963E+04   -0.82834E-03   -0.96486E-03  1941   0.107E-01    0.849E-02
DAV:   3    -0.242949556830E+04    0.61327E-04   -0.19182E-04  2085   0.179E-02    0.527E-02
DAV:   4    -0.242949557020E+04   -0.19057E-05   -0.37904E-04  2103   0.209E-02    0.380E-02
DAV:   5    -0.242949554726E+04    0.22943E-04   -0.22349E-04  2094   0.127E-02    0.135E-02
DAV:   6    -0.242949554662E+04    0.64581E-06   -0.16004E-05  1131   0.502E-03 
 628 F= -.24294955E+04 E0= -.24295793E+04  d E =-.727249E-03
 curvature:  -6.87 expect dE=-0.165E-01 dE for cont linesearch -0.107E-03
 ZBRENT: increasing intervall
 opt :   0.9337  next Energy= -2429.495328 (dE=-0.509E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949231591E+04    0.32314E-02   -0.18107E+00  1704   0.161E+00    0.310E-01
DAV:   2    -0.242949581798E+04   -0.35021E-02   -0.40238E-02  1941   0.217E-01    0.165E-01
DAV:   3    -0.242949562866E+04    0.18932E-03   -0.18227E-03  2103   0.417E-02    0.116E-01
DAV:   4    -0.242949556442E+04    0.64244E-04   -0.19001E-03  2112   0.351E-02    0.855E-02
DAV:   5    -0.242949548023E+04    0.84182E-04   -0.78293E-04  2040   0.304E-02    0.245E-02
DAV:   6    -0.242949548355E+04   -0.33117E-05   -0.14908E-04  2022   0.135E-02    0.234E-02
DAV:   7    -0.242949547876E+04    0.47880E-05   -0.35453E-05  1248   0.632E-03 
 629 F= -.24294955E+04 E0= -.24295790E+04  d E =-.659391E-03
 curvature:  14.05 expect dE= 0.132E+00 dE for cont linesearch  0.367E-03
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   0.6173  next Energy= -2429.495676 (dE=-0.857E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949472068E+04    0.76287E-03   -0.57689E-01  1704   0.906E-01    0.170E-01
DAV:   2    -0.242949580131E+04   -0.10806E-02   -0.12572E-02  1932   0.121E-01    0.939E-02
DAV:   3    -0.242949573532E+04    0.65992E-04   -0.60905E-04  2103   0.235E-02    0.660E-02
DAV:   4    -0.242949570937E+04    0.25948E-04   -0.53154E-04  2112   0.193E-02    0.487E-02
DAV:   5    -0.242949568713E+04    0.22238E-04   -0.29472E-04  2031   0.174E-02    0.231E-02
DAV:   6    -0.242949568476E+04    0.23678E-05   -0.81865E-05  1653   0.819E-03 
 630 F= -.24294957E+04 E0= -.24295793E+04  d E =-.865396E-03
 curvature:  -4.95 expect dE=-0.216E-01 dE for cont linesearch -0.904E-06
 trial: gam= 1.16354 g(F)=  0.435E-02 g(S)=  0.000E+00 ort = 0.115E-03 (trialstep = 0.140E+00)
 search vector abs. value=  0.103E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949595561E+04   -0.26848E-03   -0.16076E-01  1704   0.478E-01    0.900E-02
DAV:   2    -0.242949625346E+04   -0.29785E-03   -0.34576E-03  1932   0.637E-02    0.501E-02
DAV:   3    -0.242949623513E+04    0.18330E-04   -0.17895E-04  2112   0.129E-02    0.403E-02
DAV:   4    -0.242949622699E+04    0.81331E-05   -0.20657E-04  1761   0.107E-02    0.341E-02
DAV:   5    -0.242949621525E+04    0.11745E-04   -0.93135E-05  1878   0.108E-02    0.103E-02
DAV:   6    -0.242949621537E+04   -0.12519E-06   -0.27293E-05  1221   0.502E-03 
 631 F= -.24294962E+04 E0= -.24295800E+04  d E =-.530610E-03
 trial-energy change:   -0.000531  1 .order   -0.000534   -0.000627   -0.000442
 step:   0.4737(harm=  0.4737)  dis= 0.00902  next Energy= -2429.496747 (dE=-0.106E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949526779E+04    0.94746E-03   -0.91874E-01  1704   0.114E+00    0.224E-01
DAV:   2    -0.242949703829E+04   -0.17705E-02   -0.20338E-02  1941   0.154E-01    0.119E-01
DAV:   3    -0.242949695523E+04    0.83057E-04   -0.10449E-03  2211   0.316E-02    0.969E-02
DAV:   4    -0.242949691151E+04    0.43718E-04   -0.11546E-03  2328   0.257E-02    0.808E-02
DAV:   5    -0.242949685178E+04    0.59733E-04   -0.52517E-04  2121   0.259E-02    0.246E-02
DAV:   6    -0.242949685215E+04   -0.36834E-06   -0.15509E-04  2004   0.119E-02    0.173E-02
DAV:   7    -0.242949684778E+04    0.43683E-05   -0.15737E-05  1158   0.567E-03 
 632 F= -.24294968E+04 E0= -.24295812E+04  d E =-.116302E-02
 curvature:  -5.45 expect dE=-0.169E-01 dE for cont linesearch -0.201E-04
 trial: gam= 0.67005 g(F)=  0.310E-02 g(S)=  0.000E+00 ort = 0.617E-03 (trialstep = 0.207E+00)
 search vector abs. value=  0.502E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949711781E+04   -0.26566E-03   -0.17277E-01  1704   0.496E-01    0.101E-01
DAV:   2    -0.242949746509E+04   -0.34728E-03   -0.40389E-03  1977   0.689E-02    0.558E-02
DAV:   3    -0.242949745105E+04    0.14040E-04   -0.35073E-04  2238   0.159E-02    0.479E-02
DAV:   4    -0.242949743201E+04    0.19042E-04   -0.24461E-04  1797   0.117E-02    0.318E-02
DAV:   5    -0.242949743106E+04    0.94807E-06   -0.12369E-04  1941   0.116E-02    0.207E-02
DAV:   6    -0.242949742489E+04    0.61661E-05   -0.59267E-05  1383   0.651E-03 
 633 F= -.24294974E+04 E0= -.24295818E+04  d E =-.577113E-03
 trial-energy change:   -0.000577  1 .order   -0.000579   -0.000727   -0.000432
 step:   0.5089(harm=  0.5089)  dis= 0.00676  next Energy= -2429.497743 (dE=-0.895E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949711920E+04    0.31187E-03   -0.36995E-01  1704   0.726E-01    0.148E-01
DAV:   2    -0.242949785309E+04   -0.73390E-03   -0.86077E-03  1986   0.101E-01    0.820E-02
DAV:   3    -0.242949782565E+04    0.27444E-04   -0.80472E-04  2256   0.235E-02    0.712E-02
DAV:   4    -0.242949778185E+04    0.43797E-04   -0.52326E-04  2283   0.170E-02    0.460E-02
DAV:   5    -0.242949777886E+04    0.29907E-05   -0.24943E-04  2058   0.167E-02    0.290E-02
DAV:   6    -0.242949776683E+04    0.12032E-04   -0.12592E-04  1815   0.956E-03    0.104E-02
DAV:   7    -0.242949776592E+04    0.90286E-06   -0.99480E-06  1014   0.420E-03 
 634 F= -.24294978E+04 E0= -.24295821E+04  d E =-.918142E-03
 curvature:  -3.63 expect dE=-0.859E-02 dE for cont linesearch -0.113E-05
 trial: gam= 0.91129 g(F)=  0.236E-02 g(S)=  0.000E+00 ort = 0.125E-03 (trialstep = 0.267E+00)
 search vector abs. value=  0.443E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949785259E+04   -0.85767E-04   -0.25140E-01  1704   0.598E-01    0.115E-01
DAV:   2    -0.242949833666E+04   -0.48407E-03   -0.55809E-03  1950   0.811E-02    0.620E-02
DAV:   3    -0.242949831033E+04    0.26332E-04   -0.23567E-04  2085   0.162E-02    0.448E-02
DAV:   4    -0.242949830355E+04    0.67780E-05   -0.26916E-04  1923   0.137E-02    0.388E-02
DAV:   5    -0.242949829027E+04    0.13277E-04   -0.17304E-04  1995   0.133E-02    0.212E-02
DAV:   6    -0.242949828592E+04    0.43524E-05   -0.58418E-05  1347   0.700E-03 
 635 F= -.24294983E+04 E0= -.24295824E+04  d E =-.519996E-03
 trial-energy change:   -0.000520  1 .order   -0.000517   -0.000662   -0.000373
 step:   0.6115(harm=  0.6115)  dis= 0.00790  next Energy= -2429.498524 (dE=-0.758E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949782711E+04    0.46317E-03   -0.41811E-01  1704   0.771E-01    0.150E-01
DAV:   2    -0.242949862776E+04   -0.80065E-03   -0.92794E-03  1959   0.105E-01    0.793E-02
DAV:   3    -0.242949858407E+04    0.43694E-04   -0.37656E-04  2085   0.210E-02    0.566E-02
DAV:   4    -0.242949857448E+04    0.95814E-05   -0.44488E-04  2175   0.178E-02    0.500E-02
DAV:   5    -0.242949854913E+04    0.25349E-04   -0.28707E-04  2157   0.176E-02    0.271E-02
DAV:   6    -0.242949854262E+04    0.65173E-05   -0.98074E-05  1734   0.911E-03 
 636 F= -.24294985E+04 E0= -.24295822E+04  d E =-.776694E-03
 curvature:  -5.46 expect dE=-0.185E-01 dE for cont linesearch -0.807E-06
 trial: gam= 1.30743 g(F)=  0.339E-02 g(S)=  0.000E+00 ort = 0.809E-04 (trialstep = 0.188E+00)
 search vector abs. value=  0.793E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949868811E+04   -0.13897E-03   -0.23034E-01  1704   0.573E-01    0.115E-01
DAV:   2    -0.242949915046E+04   -0.46235E-03   -0.53545E-03  1941   0.787E-02    0.657E-02
DAV:   3    -0.242949914027E+04    0.10185E-04   -0.61418E-04  2238   0.204E-02    0.601E-02
DAV:   4    -0.242949910212E+04    0.38149E-04   -0.33105E-04  1887   0.141E-02    0.339E-02
DAV:   5    -0.242949910473E+04   -0.26062E-05   -0.17713E-04  1986   0.132E-02    0.257E-02
DAV:   6    -0.242949909529E+04    0.94374E-05   -0.89663E-05  1500   0.809E-03 
 637 F= -.24294991E+04 E0= -.24295828E+04  d E =-.552674E-03
 trial-energy change:   -0.000553  1 .order   -0.000549   -0.000656   -0.000441
 step:   0.5721(harm=  0.5721)  dis= 0.01014  next Energy= -2429.499544 (dE=-0.100E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949787853E+04    0.12262E-02   -0.96751E-01  1704   0.117E+00    0.233E-01
DAV:   2    -0.242949979574E+04   -0.19172E-02   -0.22188E-02  1941   0.160E-01    0.135E-01
DAV:   3    -0.242949975196E+04    0.43778E-04   -0.26299E-03  2265   0.413E-02    0.125E-01
DAV:   4    -0.242949958967E+04    0.16229E-03   -0.14670E-03  2292   0.291E-02    0.707E-02
DAV:   5    -0.242949960077E+04   -0.11106E-04   -0.78377E-04  2130   0.268E-02    0.546E-02
DAV:   6    -0.242949955809E+04    0.42679E-04   -0.41937E-04  2094   0.168E-02    0.158E-02
DAV:   7    -0.242949955864E+04   -0.54861E-06   -0.32756E-05  1572   0.664E-03 
 638 F= -.24294996E+04 E0= -.24295833E+04  d E =-.101603E-02
 curvature:  -6.49 expect dE=-0.244E-01 dE for cont linesearch -0.277E-07
 trial: gam= 1.11723 g(F)=  0.376E-02 g(S)=  0.000E+00 ort = 0.184E-04 (trialstep = 0.204E+00)
 search vector abs. value=  0.103E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949957491E+04   -0.16818E-04   -0.35201E-01  1704   0.706E-01    0.136E-01
DAV:   2    -0.242950026630E+04   -0.69139E-03   -0.79005E-03  1932   0.955E-02    0.744E-02
DAV:   3    -0.242950023429E+04    0.32017E-04   -0.52609E-04  2103   0.207E-02    0.564E-02
DAV:   4    -0.242950020770E+04    0.26592E-04   -0.36920E-04  2067   0.162E-02    0.401E-02
DAV:   5    -0.242950020548E+04    0.22196E-05   -0.24349E-04  2094   0.153E-02    0.340E-02
DAV:   6    -0.242950019250E+04    0.12976E-04   -0.11215E-04  1545   0.860E-03    0.992E-03
DAV:   7    -0.242950019233E+04    0.17227E-06   -0.10103E-05  1104   0.447E-03 
 639 F= -.24295002E+04 E0= -.24295843E+04  d E =-.633686E-03
 trial-energy change:   -0.000634  1 .order   -0.000639   -0.000771   -0.000506
 step:   0.5954(harm=  0.5954)  dis= 0.01216  next Energy= -2429.500683 (dE=-0.112E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949842564E+04    0.17669E-02   -0.12929E+00  1704   0.135E+00    0.257E-01
DAV:   2    -0.242950091555E+04   -0.24899E-02   -0.28594E-02  1932   0.182E-01    0.141E-01
DAV:   3    -0.242950079091E+04    0.12464E-03   -0.18261E-03  2103   0.386E-02    0.106E-01
DAV:   4    -0.242950069956E+04    0.91347E-04   -0.13225E-03  2193   0.309E-02    0.780E-02
DAV:   5    -0.242950068292E+04    0.16643E-04   -0.90107E-04  2193   0.296E-02    0.646E-02
DAV:   6    -0.242950063719E+04    0.45727E-04   -0.42997E-04  2202   0.166E-02    0.195E-02
DAV:   7    -0.242950063648E+04    0.71543E-06   -0.35038E-05  1608   0.798E-03 
 640 F= -.24295006E+04 E0= -.24295852E+04  d E =-.107783E-02
 curvature:  -8.11 expect dE=-0.415E-01 dE for cont linesearch -0.740E-06
 trial: gam= 1.34434 g(F)=  0.513E-02 g(S)=  0.000E+00 ort =-0.969E-04 (trialstep = 0.152E+00)
 search vector abs. value=  0.191E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242950065672E+04   -0.19534E-04   -0.35632E-01  1704   0.708E-01    0.131E-01
DAV:   2    -0.242950135305E+04   -0.69632E-03   -0.78516E-03  1905   0.949E-02    0.743E-02
DAV:   3    -0.242950133084E+04    0.22205E-04   -0.46260E-04  2220   0.190E-02    0.623E-02
DAV:   4    -0.242950130832E+04    0.22524E-04   -0.41726E-04  2184   0.152E-02    0.467E-02
DAV:   5    -0.242950129697E+04    0.11349E-04   -0.19608E-04  1995   0.148E-02    0.187E-02
DAV:   6    -0.242950129359E+04    0.33753E-05   -0.68355E-05  1572   0.735E-03 
 641 F= -.24295013E+04 E0= -.24295859E+04  d E =-.657119E-03
 trial-energy change:   -0.000657  1 .order   -0.000655   -0.000760   -0.000550
 step:   0.5510(harm=  0.5510)  dis= 0.01556  next Energy= -2429.502012 (dE=-0.138E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242949790356E+04    0.33934E-02   -0.24436E+00  1704   0.186E+00    0.343E-01
DAV:   2    -0.242950260252E+04   -0.46990E-02   -0.53352E-02  1905   0.248E-01    0.193E-01
DAV:   3    -0.242950244067E+04    0.16185E-03   -0.30958E-03  2202   0.496E-02    0.158E-01
DAV:   4    -0.242950229611E+04    0.14456E-03   -0.26383E-03  2310   0.397E-02    0.122E-01
DAV:   5    -0.242950221176E+04    0.84353E-04   -0.13541E-03  2094   0.387E-02    0.477E-02
DAV:   6    -0.242950219405E+04    0.17709E-04   -0.44710E-04  2022   0.190E-02    0.261E-02
DAV:   7    -0.242950218686E+04    0.71882E-05   -0.40031E-05  1662   0.831E-03 
 642 F= -.24295022E+04 E0= -.24295865E+04  d E =-.155038E-02
 curvature: -10.52 expect dE=-0.661E-01 dE for cont linesearch -0.356E-04
 trial: gam= 0.92273 g(F)=  0.629E-02 g(S)=  0.000E+00 ort = 0.804E-03 (trialstep = 0.232E+00)
 search vector abs. value=  0.170E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242950214694E+04    0.47103E-04   -0.74297E-01  1704   0.103E+00    0.200E-01
DAV:   2    -0.242950359980E+04   -0.14529E-02   -0.16675E-02  1941   0.139E-01    0.108E-01
DAV:   3    -0.242950354931E+04    0.50496E-04   -0.11011E-03  2175   0.308E-02    0.895E-02
DAV:   4    -0.242950348901E+04    0.60295E-04   -0.87856E-04  2229   0.242E-02    0.640E-02
DAV:   5    -0.242950346969E+04    0.19323E-04   -0.45665E-04  2094   0.227E-02    0.343E-02
DAV:   6    -0.242950345615E+04    0.13539E-04   -0.17424E-04  2040   0.116E-02    0.150E-02
DAV:   7    -0.242950345389E+04    0.22558E-05   -0.17633E-05  1158   0.597E-03 
 643 F= -.24295035E+04 E0= -.24295873E+04  d E =-.126704E-02
 trial-energy change:   -0.001267  1 .order   -0.001280   -0.001631   -0.000929
 step:   0.5388(harm=  0.5388)  dis= 0.01462  next Energy= -2429.504080 (dE=-0.189E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242950178398E+04    0.16722E-02   -0.12989E+00  1704   0.136E+00    0.264E-01
DAV:   2    -0.242950428733E+04   -0.25034E-02   -0.28884E-02  1941   0.184E-01    0.143E-01
DAV:   3    -0.242950419339E+04    0.93939E-04   -0.19911E-03  2157   0.411E-02    0.120E-01
DAV:   4    -0.242950407542E+04    0.11798E-03   -0.15278E-03  2220   0.320E-02    0.832E-02
DAV:   5    -0.242950403287E+04    0.42548E-04   -0.75416E-04  2085   0.303E-02    0.427E-02
DAV:   6    -0.242950401296E+04    0.19909E-04   -0.29542E-04  2067   0.154E-02    0.197E-02
DAV:   7    -0.242950400857E+04    0.43886E-05   -0.31645E-05  1599   0.783E-03 
 644 F= -.24295040E+04 E0= -.24295873E+04  d E =-.182171E-02
 curvature:  -6.52 expect dE=-0.322E-01 dE for cont linesearch -0.775E-06
 trial: gam= 1.06277 g(F)=  0.495E-02 g(S)=  0.000E+00 ort =-0.142E-03 (trialstep = 0.254E+00)
 search vector abs. value=  0.197E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242950319029E+04    0.82267E-03   -0.10237E+00  1704   0.120E+00    0.222E-01
DAV:   2    -0.242950516539E+04   -0.19751E-02   -0.22397E-02  1905   0.160E-01    0.123E-01
DAV:   3    -0.242950506828E+04    0.97113E-04   -0.10318E-03  2103   0.307E-02    0.868E-02
DAV:   4    -0.242950502789E+04    0.40391E-04   -0.98591E-04  2103   0.256E-02    0.629E-02
DAV:   5    -0.242950498876E+04    0.39127E-04   -0.41843E-04  2022   0.221E-02    0.163E-02
DAV:   6    -0.242950499012E+04   -0.13638E-05   -0.65967E-05  1869   0.947E-03 
 645 F= -.24295050E+04 E0= -.24295884E+04  d E =-.981553E-03
 trial-energy change:   -0.000982  1 .order   -0.000980   -0.001216   -0.000745
 step:   0.6549(harm=  0.6549)  dis= 0.01944  next Energy= -2429.505578 (dE=-0.157E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242950115461E+04    0.38342E-02   -0.25632E+00  1704   0.190E+00    0.353E-01
DAV:   2    -0.242950607996E+04   -0.49254E-02   -0.56075E-02  1914   0.253E-01    0.194E-01
DAV:   3    -0.242950584590E+04    0.23406E-03   -0.27764E-03  2112   0.497E-02    0.140E-01
DAV:   4    -0.242950573672E+04    0.10918E-03   -0.26235E-03  2184   0.413E-02    0.104E-01
DAV:   5    -0.242950565293E+04    0.83787E-04   -0.11992E-03  2067   0.369E-02    0.444E-02
DAV:   6    -0.242950564512E+04    0.78073E-05   -0.32613E-04  2022   0.170E-02    0.285E-02
DAV:   7    -0.242950563637E+04    0.87480E-05   -0.38495E-05  1554   0.839E-03 
 646 F= -.24295056E+04 E0= -.24295895E+04  d E =-.162780E-02
 curvature: -13.44 expect dE=-0.115E+00 dE for cont linesearch -0.409E-05
 trial: gam= 1.35481 g(F)=  0.859E-02 g(S)=  0.000E+00 ort = 0.245E-03 (trialstep = 0.177E+00)
 search vector abs. value=  0.370E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242950522863E+04    0.41650E-03   -0.94990E-01  1704   0.116E+00    0.215E-01
DAV:   2    -0.242950706039E+04   -0.18318E-02   -0.20839E-02  1923   0.155E-01    0.115E-01
DAV:   3    -0.242950696123E+04    0.99164E-04   -0.63994E-04  2094   0.277E-02    0.773E-02
DAV:   4    -0.242950695740E+04    0.38299E-05   -0.97582E-04  2112   0.261E-02    0.615E-02
DAV:   5    -0.242950690517E+04    0.52229E-04   -0.46566E-04  2076   0.217E-02    0.209E-02
DAV:   6    -0.242950690550E+04   -0.32542E-06   -0.82007E-05  1905   0.951E-03 
 647 F= -.24295069E+04 E0= -.24295911E+04  d E =-.126912E-02
 trial-energy change:   -0.001269  1 .order   -0.001277   -0.001582   -0.000972
 step:   0.4598(harm=  0.4598)  dis= 0.01884  next Energy= -2429.507687 (dE=-0.205E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242950355246E+04    0.33527E-02   -0.24082E+00  1704   0.184E+00    0.344E-01
DAV:   2    -0.242950814588E+04   -0.45934E-02   -0.52541E-02  1923   0.246E-01    0.183E-01
DAV:   3    -0.242950789075E+04    0.25513E-03   -0.15970E-03  2094   0.440E-02    0.122E-01
DAV:   4    -0.242950787901E+04    0.11736E-04   -0.24993E-03  2112   0.423E-02    0.973E-02
DAV:   5    -0.242950774396E+04    0.13505E-03   -0.11752E-03  2076   0.346E-02    0.290E-02
DAV:   6    -0.242950774608E+04   -0.21220E-05   -0.16835E-04  2022   0.145E-02    0.256E-02
DAV:   7    -0.242950773972E+04    0.63619E-05   -0.33938E-05  1491   0.733E-03 
 648 F= -.24295077E+04 E0= -.24295924E+04  d E =-.210335E-02
 curvature:  -9.55 expect dE=-0.520E-01 dE for cont linesearch -0.480E-05
 trial: gam= 0.63673 g(F)=  0.545E-02 g(S)=  0.000E+00 ort = 0.432E-03 (trialstep = 0.234E+00)
 search vector abs. value=  0.156E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242950756801E+04    0.17807E-03   -0.68789E-01  1704   0.985E-01    0.189E-01
DAV:   2    -0.242950893461E+04   -0.13666E-02   -0.15477E-02  1923   0.134E-01    0.110E-01
DAV:   3    -0.242950892025E+04    0.14356E-04   -0.14260E-03  2247   0.314E-02    0.104E-01
DAV:   4    -0.242950881807E+04    0.10218E-03   -0.86089E-04  2292   0.227E-02    0.579E-02
DAV:   5    -0.242950881040E+04    0.76669E-05   -0.33866E-04  2013   0.211E-02    0.246E-02
DAV:   6    -0.242950880402E+04    0.63795E-05   -0.12137E-04  1977   0.103E-02    0.137E-02
DAV:   7    -0.242950880173E+04    0.22903E-05   -0.10976E-05  1041   0.466E-03 
 649 F= -.24295088E+04 E0= -.24295932E+04  d E =-.106201E-02
 trial-energy change:   -0.001062  1 .order   -0.001066   -0.001338   -0.000794
 step:   0.5751(harm=  0.5751)  dis= 0.01557  next Energy= -2429.509385 (dE=-0.165E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242950677437E+04    0.20297E-02   -0.14651E+00  1704   0.144E+00    0.273E-01
DAV:   2    -0.242950962070E+04   -0.28463E-02   -0.32347E-02  1923   0.194E-01    0.150E-01
DAV:   3    -0.242950951650E+04    0.10419E-03   -0.16769E-03  2193   0.393E-02    0.124E-01
DAV:   4    -0.242950942988E+04    0.86622E-04   -0.16006E-03  2301   0.319E-02    0.977E-02
DAV:   5    -0.242950935975E+04    0.70135E-04   -0.84966E-04  2112   0.311E-02    0.329E-02
DAV:   6    -0.242950935471E+04    0.50351E-05   -0.24292E-04  2031   0.148E-02    0.211E-02
DAV:   7    -0.242950934929E+04    0.54164E-05   -0.27497E-05  1374   0.706E-03 
 650 F= -.24295093E+04 E0= -.24295931E+04  d E =-.160957E-02
 curvature:  -7.85 expect dE=-0.470E-01 dE for cont linesearch -0.484E-06
 trial: gam= 1.19978 g(F)=  0.599E-02 g(S)=  0.000E+00 ort =-0.981E-04 (trialstep = 0.205E+00)
 search vector abs. value=  0.231E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242950896380E+04    0.39091E-03   -0.77577E-01  1704   0.105E+00    0.194E-01
DAV:   2    -0.242951047140E+04   -0.15076E-02   -0.17076E-02  1923   0.140E-01    0.106E-01
DAV:   3    -0.242951040347E+04    0.67933E-04   -0.69854E-04  2121   0.272E-02    0.776E-02
DAV:   4    -0.242951038849E+04    0.14984E-04   -0.82187E-04  2301   0.235E-02    0.701E-02
DAV:   5    -0.242951036084E+04    0.27646E-04   -0.57968E-04  2202   0.221E-02    0.374E-02
DAV:   6    -0.242951034658E+04    0.14254E-04   -0.19023E-04  1995   0.114E-02    0.160E-02
DAV:   7    -0.242951034470E+04    0.18837E-05   -0.18053E-05  1149   0.537E-03 
 651 F= -.24295103E+04 E0= -.24295938E+04  d E =-.995407E-03
 trial-energy change:   -0.000995  1 .order   -0.001005   -0.001201   -0.000809
 step:   0.6265(harm=  0.6265)  dis= 0.02089  next Energy= -2429.511187 (dE=-0.184E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242950537712E+04    0.49695E-02   -0.32964E+00  1704   0.216E+00    0.398E-01
DAV:   2    -0.242951171586E+04   -0.63387E-02   -0.71771E-02  1923   0.288E-01    0.218E-01
DAV:   3    -0.242951141881E+04    0.29706E-03   -0.25945E-03  2130   0.543E-02    0.159E-01
DAV:   4    -0.242951138754E+04    0.31265E-04   -0.33200E-03  2364   0.482E-02    0.154E-01
DAV:   5    -0.242951122607E+04    0.16147E-03   -0.26415E-03  2220   0.457E-02    0.694E-02
DAV:   6    -0.242951118688E+04    0.39193E-04   -0.78944E-04  2031   0.228E-02    0.335E-02
DAV:   7    -0.242951117797E+04    0.89026E-05   -0.76931E-05  1914   0.104E-02 
 652 F= -.24295112E+04 E0= -.24295942E+04  d E =-.182868E-02
 curvature: -12.31 expect dE=-0.107E+00 dE for cont linesearch -0.104E-05
 trial: gam= 1.28918 g(F)=  0.868E-02 g(S)=  0.000E+00 ort = 0.140E-03 (trialstep = 0.170E+00)
 search vector abs. value=  0.392E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242951078894E+04    0.39794E-03   -0.92659E-01  1704   0.114E+00    0.216E-01
DAV:   2    -0.242951260815E+04   -0.18192E-02   -0.20458E-02  1914   0.153E-01    0.117E-01
DAV:   3    -0.242951254598E+04    0.62171E-04   -0.10598E-03  2112   0.305E-02    0.922E-02
DAV:   4    -0.242951250169E+04    0.44287E-04   -0.10517E-03  2256   0.258E-02    0.736E-02
DAV:   5    -0.242951247292E+04    0.28773E-04   -0.57518E-04  2121   0.244E-02    0.371E-02
DAV:   6    -0.242951245970E+04    0.13221E-04   -0.22209E-04  2031   0.123E-02    0.164E-02
DAV:   7    -0.242951245782E+04    0.18844E-05   -0.18664E-05  1185   0.564E-03 
 653 F= -.24295125E+04 E0= -.24295957E+04  d E =-.127984E-02
 trial-energy change:   -0.001280  1 .order   -0.001285   -0.001505   -0.001065
 step:   0.5810(harm=  0.5810)  dis= 0.02553  next Energy= -2429.513752 (dE=-0.257E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242950431416E+04    0.81455E-02   -0.54223E+00  1704   0.277E+00    0.515E-01
DAV:   2    -0.242951472076E+04   -0.10407E-01   -0.11794E-01  1923   0.368E-01    0.280E-01
DAV:   3    -0.242951428125E+04    0.43951E-03   -0.60205E-03  2112   0.709E-02    0.214E-01
DAV:   4    -0.242951407856E+04    0.20270E-03   -0.63657E-03  2283   0.624E-02    0.182E-01
DAV:   5    -0.242951383333E+04    0.24523E-03   -0.31925E-03  2157   0.593E-02    0.843E-02
DAV:   6    -0.242951377602E+04    0.57304E-04   -0.12749E-03  2058   0.300E-02    0.399E-02
DAV:   7    -0.242951376366E+04    0.12365E-04   -0.12122E-04  1977   0.136E-02    0.263E-02
DAV:   8    -0.242951375603E+04    0.76295E-05   -0.48597E-05  1887   0.915E-03 
 654 F= -.24295138E+04 E0= -.24295980E+04  d E =-.257805E-02
 curvature: -12.86 expect dE=-0.118E+00 dE for cont linesearch -0.393E-05
 trial: gam= 1.03534 g(F)=  0.915E-02 g(S)=  0.000E+00 ort = 0.346E-03 (trialstep = 0.230E+00)
 search vector abs. value=  0.430E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242951215132E+04    0.16123E-02   -0.18559E+00  1704   0.162E+00    0.298E-01
DAV:   2    -0.242951572939E+04   -0.35781E-02   -0.40284E-02  1923   0.215E-01    0.165E-01
DAV:   3    -0.242951559679E+04    0.13260E-03   -0.18996E-03  2121   0.429E-02    0.134E-01
DAV:   4    -0.242951550718E+04    0.89605E-04   -0.22121E-03  2283   0.362E-02    0.108E-01
DAV:   5    -0.242951542233E+04    0.84853E-04   -0.10317E-03  2130   0.338E-02    0.402E-02
DAV:   6    -0.242951541347E+04    0.88573E-05   -0.33834E-04  2040   0.160E-02    0.229E-02
DAV:   7    -0.242951540834E+04    0.51378E-05   -0.33650E-05  1509   0.737E-03 
 655 F= -.24295154E+04 E0= -.24295999E+04  d E =-.165231E-02
 trial-energy change:   -0.001652  1 .order   -0.001696   -0.002184   -0.001208
 step:   0.5142(harm=  0.5142)  dis= 0.02399  next Energy= -2429.516200 (dE=-0.244E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242951117792E+04    0.42356E-02   -0.28440E+00  1704   0.200E+00    0.370E-01
DAV:   2    -0.242951666821E+04   -0.54903E-02   -0.61982E-02  1914   0.267E-01    0.205E-01
DAV:   3    -0.242951645952E+04    0.20869E-03   -0.30566E-03  2121   0.539E-02    0.165E-01
DAV:   4    -0.242951632240E+04    0.13711E-03   -0.34689E-03  2274   0.452E-02    0.133E-01
DAV:   5    -0.242951620597E+04    0.11644E-03   -0.16807E-03  2130   0.428E-02    0.586E-02
DAV:   6    -0.242951617741E+04    0.28554E-04   -0.60776E-04  2040   0.209E-02    0.289E-02
DAV:   7    -0.242951617051E+04    0.69039E-05   -0.58839E-05  1824   0.956E-03 
 656 F= -.24295162E+04 E0= -.24296008E+04  d E =-.241448E-02
 curvature: -11.64 expect dE=-0.923E-01 dE for cont linesearch -0.235E-05
 trial: gam= 0.84768 g(F)=  0.793E-02 g(S)=  0.000E+00 ort = 0.295E-03 (trialstep = 0.287E+00)
 search vector abs. value=  0.318E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242951412138E+04    0.20560E-02   -0.21206E+00  1704   0.173E+00    0.323E-01
DAV:   2    -0.242951820689E+04   -0.40855E-02   -0.46206E-02  1923   0.231E-01    0.173E-01
DAV:   3    -0.242951800957E+04    0.19732E-03   -0.13988E-03  2112   0.413E-02    0.123E-01
DAV:   4    -0.242951804047E+04   -0.30900E-04   -0.22352E-03  2373   0.392E-02    0.137E-01
DAV:   5    -0.242951787993E+04    0.16053E-03   -0.16906E-03  2238   0.363E-02    0.461E-02
DAV:   6    -0.242951787420E+04    0.57351E-05   -0.37905E-04  2013   0.171E-02    0.266E-02
DAV:   7    -0.242951786767E+04    0.65301E-05   -0.43422E-05  1671   0.820E-03 
 657 F= -.24295179E+04 E0= -.24296018E+04  d E =-.169716E-02
 trial-energy change:   -0.001697  1 .order   -0.001721   -0.002344   -0.001098
 step:   0.5393(harm=  0.5393)  dis= 0.02182  next Energy= -2429.518375 (dE=-0.220E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242951545139E+04    0.24228E-02   -0.16475E+00  1704   0.152E+00    0.285E-01
DAV:   2    -0.242951861787E+04   -0.31665E-02   -0.35901E-02  1923   0.204E-01    0.152E-01
DAV:   3    -0.242951845559E+04    0.16228E-03   -0.10637E-03  2103   0.366E-02    0.107E-01
DAV:   4    -0.242951848274E+04   -0.27150E-04   -0.17846E-03  2382   0.351E-02    0.120E-01
DAV:   5    -0.242951835092E+04    0.13182E-03   -0.13065E-03  2274   0.322E-02    0.415E-02
DAV:   6    -0.242951834505E+04    0.58770E-05   -0.30296E-04  2013   0.154E-02    0.238E-02
DAV:   7    -0.242951833926E+04    0.57856E-05   -0.35409E-05  1563   0.757E-03 
 658 F= -.24295183E+04 E0= -.24296016E+04  d E =-.216875E-02
 curvature: -10.48 expect dE=-0.889E-01 dE for cont linesearch -0.923E-06
 trial: gam= 1.03408 g(F)=  0.849E-02 g(S)=  0.000E+00 ort = 0.167E-03 (trialstep = 0.307E+00)
 search vector abs. value=  0.349E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242951559342E+04    0.27516E-02   -0.26673E+00  1704   0.194E+00    0.362E-01
DAV:   2    -0.242952075245E+04   -0.51590E-02   -0.58330E-02  1914   0.258E-01    0.199E-01
DAV:   3    -0.242952056959E+04    0.18286E-03   -0.30436E-03  2193   0.518E-02    0.162E-01
DAV:   4    -0.242952043308E+04    0.13651E-03   -0.27334E-03  2319   0.417E-02    0.129E-01
DAV:   5    -0.242952033124E+04    0.10184E-03   -0.16378E-03  2103   0.405E-02    0.495E-02
DAV:   6    -0.242952031530E+04    0.15942E-04   -0.56816E-04  2058   0.196E-02    0.280E-02
DAV:   7    -0.242952030669E+04    0.86061E-05   -0.41282E-05  1599   0.852E-03 
 659 F= -.24295203E+04 E0= -.24296034E+04  d E =-.196743E-02
 trial-energy change:   -0.001967  1 .order   -0.001982   -0.002662   -0.001302
 step:   0.6017(harm=  0.6017)  dis= 0.02579  next Energy= -2429.520945 (dE=-0.261E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242951655921E+04    0.37561E-02   -0.24470E+00  1704   0.186E+00    0.348E-01
DAV:   2    -0.242952131181E+04   -0.47526E-02   -0.53611E-02  1923   0.248E-01    0.191E-01
DAV:   3    -0.242952113854E+04    0.17327E-03   -0.26384E-03  2202   0.492E-02    0.154E-01
DAV:   4    -0.242952102393E+04    0.11461E-03   -0.24749E-03  2319   0.400E-02    0.124E-01
DAV:   5    -0.242952092241E+04    0.10152E-03   -0.14687E-03  2094   0.388E-02    0.449E-02
DAV:   6    -0.242952091188E+04    0.10527E-04   -0.48461E-04  2049   0.184E-02    0.269E-02
DAV:   7    -0.242952090364E+04    0.82453E-05   -0.37494E-05  1554   0.817E-03 
 660 F= -.24295209E+04 E0= -.24296040E+04  d E =-.256438E-02
 curvature: -12.11 expect dE=-0.115E+00 dE for cont linesearch -0.214E-06
 trial: gam= 1.13275 g(F)=  0.951E-02 g(S)=  0.000E+00 ort =-0.785E-04 (trialstep = 0.280E+00)
 search vector abs. value=  0.457E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242951780951E+04    0.31024E-02   -0.28761E+00  1704   0.201E+00    0.367E-01
DAV:   2    -0.242952330519E+04   -0.54957E-02   -0.61835E-02  1887   0.266E-01    0.197E-01
DAV:   3    -0.242952298806E+04    0.31713E-03   -0.10978E-03  2076   0.421E-02    0.126E-01
DAV:   4    -0.242952302265E+04   -0.34586E-04   -0.25434E-03  2166   0.505E-02    0.116E-01
DAV:   5    -0.242952287054E+04    0.15211E-03   -0.17214E-03  2247   0.327E-02    0.439E-02
DAV:   6    -0.242952286684E+04    0.36918E-05   -0.15993E-04  1968   0.130E-02    0.298E-02
DAV:   7    -0.242952285942E+04    0.74189E-05   -0.52341E-05  1617   0.827E-03 
 661 F= -.24295229E+04 E0= -.24296066E+04  d E =-.195579E-02
 trial-energy change:   -0.001956  1 .order   -0.001956   -0.002635   -0.001277
 step:   0.5428(harm=  0.5428)  dis= 0.02704  next Energy= -2429.523461 (dE=-0.256E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242951898896E+04    0.38779E-02   -0.25490E+00  1704   0.189E+00    0.347E-01
DAV:   2    -0.242952385576E+04   -0.48668E-02   -0.54861E-02  1914   0.251E-01    0.186E-01
DAV:   3    -0.242952357353E+04    0.28223E-03   -0.99710E-04  2076   0.402E-02    0.118E-01
DAV:   4    -0.242952358885E+04   -0.15321E-04   -0.22812E-03  2103   0.478E-02    0.981E-02
DAV:   5    -0.242952345772E+04    0.13113E-03   -0.15337E-03  2175   0.308E-02    0.351E-02
DAV:   6    -0.242952345394E+04    0.37772E-05   -0.10243E-04  1959   0.120E-02    0.267E-02
DAV:   7    -0.242952344836E+04    0.55838E-05   -0.45406E-05  1572   0.789E-03 
 662 F= -.24295234E+04 E0= -.24296079E+04  d E =-.254472E-02
 curvature: -13.15 expect dE=-0.127E+00 dE for cont linesearch -0.748E-07
 trial: gam= 0.96179 g(F)=  0.964E-02 g(S)=  0.000E+00 ort =-0.510E-04 (trialstep = 0.332E+00)
 search vector abs. value=  0.432E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242951892164E+04    0.45323E-02   -0.38204E+00  1704   0.231E+00    0.428E-01
DAV:   2    -0.242952620272E+04   -0.72811E-02   -0.82403E-02  1896   0.307E-01    0.231E-01
DAV:   3    -0.242952580281E+04    0.39991E-03   -0.22419E-03  2103   0.523E-02    0.157E-01
DAV:   4    -0.242952587350E+04   -0.70691E-04   -0.43858E-03  2337   0.546E-02    0.161E-01
DAV:   5    -0.242952560260E+04    0.27090E-03   -0.22638E-03  2256   0.453E-02    0.531E-02
DAV:   6    -0.242952560153E+04    0.10714E-05   -0.46609E-04  1995   0.198E-02    0.344E-02
DAV:   7    -0.242952559133E+04    0.10197E-04   -0.73699E-05  1860   0.105E-02    0.212E-02
DAV:   8    -0.242952558751E+04    0.38171E-05   -0.23507E-05  1365   0.671E-03 
 663 F= -.24295256E+04 E0= -.24296098E+04  d E =-.213916E-02
 trial-energy change:   -0.002139  1 .order   -0.002154   -0.003186   -0.001122
 step:   0.5129(harm=  0.5129)  dis= 0.02511  next Energy= -2429.525908 (dE=-0.246E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242952387167E+04    0.17197E-02   -0.11305E+00  1704   0.126E+00    0.233E-01
DAV:   2    -0.242952602949E+04   -0.21578E-02   -0.24394E-02  1914   0.167E-01    0.125E-01
DAV:   3    -0.242952590430E+04    0.12519E-03   -0.61165E-04  2085   0.279E-02    0.819E-02
DAV:   4    -0.242952591808E+04   -0.13772E-04   -0.12507E-03  2229   0.304E-02    0.748E-02
DAV:   5    -0.242952584625E+04    0.71830E-04   -0.70578E-04  2220   0.233E-02    0.251E-02
DAV:   6    -0.242952584749E+04   -0.12468E-05   -0.91407E-05  1950   0.957E-03 
 664 F= -.24295258E+04 E0= -.24296098E+04  d E =-.239914E-02
 curvature: -11.55 expect dE=-0.978E-01 dE for cont linesearch -0.607E-05
 trial: gam= 0.86726 g(F)=  0.847E-02 g(S)=  0.000E+00 ort =-0.476E-03 (trialstep = 0.368E+00)
 search vector abs. value=  0.332E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242952158068E+04    0.42656E-02   -0.35902E+00  1704   0.225E+00    0.417E-01
DAV:   2    -0.242952838360E+04   -0.68029E-02   -0.78122E-02  1905   0.300E-01    0.228E-01
DAV:   3    -0.242952804434E+04    0.33926E-03   -0.38911E-03  2094   0.574E-02    0.160E-01
DAV:   4    -0.242952793213E+04    0.11221E-03   -0.41630E-03  2112   0.492E-02    0.121E-01
DAV:   5    -0.242952778589E+04    0.14623E-03   -0.20547E-03  2094   0.443E-02    0.617E-02
DAV:   6    -0.242952776328E+04    0.22612E-04   -0.56803E-04  2166   0.216E-02    0.363E-02
DAV:   7    -0.242952775121E+04    0.12072E-04   -0.67578E-05  1833   0.102E-02    0.213E-02
DAV:   8    -0.242952774508E+04    0.61320E-05   -0.37148E-05  1716   0.850E-03 
 665 F= -.24295277E+04 E0= -.24296108E+04  d E =-.189759E-02
 trial-energy change:   -0.001898  1 .order   -0.001935   -0.002969   -0.000901
 step:   0.5288(harm=  0.5288)  dis= 0.02296  next Energy= -2429.527978 (dE=-0.213E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242952671370E+04    0.10375E-02   -0.68135E-01  1704   0.979E-01    0.181E-01
DAV:   2    -0.242952800408E+04   -0.12904E-02   -0.14806E-02  1914   0.131E-01    0.992E-02
DAV:   3    -0.242952793671E+04    0.67361E-04   -0.73227E-04  2094   0.253E-02    0.697E-02
DAV:   4    -0.242952791344E+04    0.23279E-04   -0.78539E-04  2112   0.219E-02    0.543E-02
DAV:   5    -0.242952788343E+04    0.30008E-04   -0.44709E-04  2103   0.202E-02    0.323E-02
DAV:   6    -0.242952787460E+04    0.88322E-05   -0.13588E-04  2013   0.103E-02    0.155E-02
DAV:   7    -0.242952787223E+04    0.23666E-05   -0.13787E-05  1095   0.492E-03 
 666 F= -.24295279E+04 E0= -.24296104E+04  d E =-.202474E-02
 curvature: -10.91 expect dE=-0.928E-01 dE for cont linesearch -0.768E-05
 trial: gam= 0.97924 g(F)=  0.851E-02 g(S)=  0.000E+00 ort =-0.484E-03 (trialstep = 0.400E+00)
 search vector abs. value=  0.326E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242952259958E+04    0.52750E-02   -0.41993E+00  1704   0.243E+00    0.457E-01
DAV:   2    -0.242953056035E+04   -0.79608E-02   -0.89997E-02  1914   0.321E-01    0.239E-01
DAV:   3    -0.242953009148E+04    0.46886E-03   -0.20841E-03  2085   0.533E-02    0.156E-01
DAV:   4    -0.242953021849E+04   -0.12701E-03   -0.46980E-03  2202   0.600E-02    0.163E-01
DAV:   5    -0.242952989893E+04    0.31957E-03   -0.33807E-03  2229   0.485E-02    0.664E-02
DAV:   6    -0.242952988249E+04    0.16432E-04   -0.47068E-04  2013   0.201E-02    0.367E-02
DAV:   7    -0.242952987190E+04    0.10589E-04   -0.73832E-05  1869   0.105E-02    0.230E-02
DAV:   8    -0.242952986711E+04    0.47962E-05   -0.26063E-05  1446   0.700E-03 
 667 F= -.24295299E+04 E0= -.24296130E+04  d E =-.199488E-02
 trial-energy change:   -0.001995  1 .order   -0.002027   -0.003217   -0.000836
 step:   0.5409(harm=  0.5409)  dis= 0.02358  next Energy= -2429.530045 (dE=-0.217E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242952907764E+04    0.79426E-03   -0.51715E-01  1704   0.852E-01    0.162E-01
DAV:   2    -0.242953006787E+04   -0.99023E-03   -0.11168E-02  1914   0.113E-01    0.842E-02
DAV:   3    -0.242953000970E+04    0.58171E-04   -0.25667E-04  2094   0.194E-02    0.547E-02
DAV:   4    -0.242953001443E+04   -0.47233E-05   -0.45610E-04  2211   0.210E-02    0.517E-02
DAV:   5    -0.242952998565E+04    0.28775E-04   -0.37362E-04  2193   0.171E-02    0.251E-02
DAV:   6    -0.242952998159E+04    0.40615E-05   -0.63117E-05  1617   0.735E-03 
 668 F= -.24295300E+04 E0= -.24296134E+04  d E =-.210936E-02
 curvature: -10.99 expect dE=-0.923E-01 dE for cont linesearch -0.364E-05
 trial: gam= 0.91226 g(F)=  0.840E-02 g(S)=  0.000E+00 ort =-0.329E-03 (trialstep = 0.429E+00)
 search vector abs. value=  0.279E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242952496405E+04    0.50216E-02   -0.40846E+00  1704   0.239E+00    0.449E-01
DAV:   2    -0.242953267856E+04   -0.77145E-02   -0.87987E-02  1932   0.319E-01    0.239E-01
DAV:   3    -0.242953221607E+04    0.46249E-03   -0.22918E-03  2076   0.553E-02    0.160E-01
DAV:   4    -0.242953230731E+04   -0.91241E-04   -0.42853E-03  2310   0.563E-02    0.183E-01
DAV:   5    -0.242953199769E+04    0.30961E-03   -0.33624E-03  2319   0.478E-02    0.703E-02
DAV:   6    -0.242953197751E+04    0.20186E-04   -0.63311E-04  2004   0.221E-02    0.373E-02
DAV:   7    -0.242953196568E+04    0.11824E-04   -0.10647E-04  1968   0.117E-02    0.240E-02
DAV:   8    -0.242953195903E+04    0.66546E-05   -0.41894E-05  1806   0.859E-03 
 669 F= -.24295320E+04 E0= -.24296162E+04  d E =-.197744E-02
 trial-energy change:   -0.001977  1 .order   -0.002016   -0.003471   -0.000561
 step:   0.5112(harm=  0.5112)  dis= 0.02080  next Energy= -2429.532052 (dE=-0.207E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242953171861E+04    0.24707E-03   -0.15210E-01  1704   0.462E-01    0.884E-02
DAV:   2    -0.242953200990E+04   -0.29129E-03   -0.33275E-03  1959   0.622E-02    0.461E-02
DAV:   3    -0.242953199173E+04    0.18167E-04   -0.87338E-05  2013   0.113E-02    0.302E-02
DAV:   4    -0.242953199011E+04    0.16248E-05   -0.13130E-04  1725   0.112E-02    0.277E-02
DAV:   5    -0.242953198128E+04    0.88257E-05   -0.96369E-05  1527   0.955E-03 
 670 F= -.24295320E+04 E0= -.24296164E+04  d E =-.199969E-02
 curvature:  -8.82 expect dE=-0.591E-01 dE for cont linesearch -0.474E-05
 trial: gam= 0.82455 g(F)=  0.671E-02 g(S)=  0.000E+00 ort =-0.388E-03 (trialstep = 0.445E+00)
 search vector abs. value=  0.196E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242952831713E+04    0.36730E-02   -0.30356E+00  1704   0.207E+00    0.394E-01
DAV:   2    -0.242953407400E+04   -0.57569E-02   -0.65553E-02  1932   0.276E-01    0.209E-01
DAV:   3    -0.242953375264E+04    0.32136E-03   -0.20046E-03  2103   0.513E-02    0.149E-01
DAV:   4    -0.242953375749E+04   -0.48547E-05   -0.27676E-03  2355   0.474E-02    0.154E-01
DAV:   5    -0.242953356829E+04    0.18920E-03   -0.25300E-03  2265   0.433E-02    0.666E-02
DAV:   6    -0.242953353447E+04    0.33823E-04   -0.68006E-04  2049   0.216E-02    0.316E-02
DAV:   7    -0.242953352753E+04    0.69358E-05   -0.80912E-05  1905   0.104E-02 
 671 F= -.24295335E+04 E0= -.24296170E+04  d E =-.154625E-02
 trial-energy change:   -0.001546  1 .order   -0.001540   -0.002842   -0.000238
 step:   0.4857(harm=  0.4857)  dis= 0.01668  next Energy= -2429.533532 (dE=-0.155E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242953347945E+04    0.55015E-04   -0.25429E-02  1716   0.189E-01    0.419E-02
DAV:   2    -0.242953353377E+04   -0.54318E-04   -0.63257E-04  1986   0.270E-02    0.212E-02
DAV:   3    -0.242953353126E+04    0.25085E-05   -0.55399E-05  1410   0.720E-03 
 672 F= -.24295335E+04 E0= -.24296170E+04  d E =-.154998E-02
 curvature:  -7.45 expect dE=-0.403E-01 dE for cont linesearch -0.125E-05
 trial: gam= 0.72015 g(F)=  0.541E-02 g(S)=  0.000E+00 ort = 0.181E-03 (trialstep = 0.453E+00)
 search vector abs. value=  0.107E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242953197468E+04    0.15591E-02   -0.17330E+00  1704   0.157E+00    0.314E-01
DAV:   2    -0.242953523851E+04   -0.32638E-02   -0.38522E-02  1968   0.212E-01    0.173E-01
DAV:   3    -0.242953507706E+04    0.16144E-03   -0.36411E-03  2139   0.499E-02    0.137E-01
DAV:   4    -0.242953491678E+04    0.16028E-03   -0.26261E-03  2265   0.376E-02    0.990E-02
DAV:   5    -0.242953488142E+04    0.35357E-04   -0.11813E-03  2193   0.366E-02    0.727E-02
DAV:   6    -0.242953481852E+04    0.62902E-04   -0.62118E-04  2130   0.218E-02    0.237E-02
DAV:   7    -0.242953481843E+04    0.85900E-07   -0.75974E-05  1923   0.965E-03 
 673 F= -.24295348E+04 E0= -.24296177E+04  d E =-.128717E-02
 trial-energy change:   -0.001287  1 .order   -0.001336   -0.002509   -0.000162
 step:   0.4893(harm=  0.4845)  dis= 0.01245  next Energy= -2429.534825 (dE=-0.129E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242953479463E+04    0.23895E-04   -0.11154E-02  1734   0.126E-01    0.293E-02
DAV:   2    -0.242953481795E+04   -0.23329E-04   -0.28922E-04  2040   0.184E-02    0.153E-02
DAV:   3    -0.242953481596E+04    0.19933E-05   -0.33936E-05  1257   0.562E-03 
 674 F= -.24295348E+04 E0= -.24296177E+04  d E =-.128470E-02
 curvature:  -4.58 expect dE=-0.198E-01 dE for cont linesearch -0.661E-08
 trial: gam= 0.79858 g(F)=  0.431E-02 g(S)=  0.000E+00 ort = 0.124E-04 (trialstep = 0.460E+00)
 search vector abs. value=  0.728E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242953399528E+04    0.82267E-03   -0.12118E+00  1704   0.131E+00    0.262E-01
DAV:   2    -0.242953632271E+04   -0.23274E-02   -0.28141E-02  1977   0.179E-01    0.165E-01
DAV:   3    -0.242953621773E+04    0.10498E-03   -0.53766E-03  2130   0.521E-02    0.139E-01
DAV:   4    -0.242953597481E+04    0.24292E-03   -0.19357E-03  2193   0.341E-02    0.793E-02
DAV:   5    -0.242953600401E+04   -0.29195E-04   -0.11301E-03  2166   0.306E-02    0.802E-02
DAV:   6    -0.242953592134E+04    0.82665E-04   -0.62832E-04  2175   0.208E-02    0.181E-02
DAV:   7    -0.242953592520E+04   -0.38584E-05   -0.57505E-05  1914   0.897E-03 
 675 F= -.24295359E+04 E0= -.24296196E+04  d E =-.110924E-02
 trial-energy change:   -0.001109  1 .order   -0.001131   -0.001989   -0.000273
 step:   0.5337(harm=  0.5337)  dis= 0.01118  next Energy= -2429.535969 (dE=-0.115E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242953588812E+04    0.33227E-04   -0.30887E-02  1716   0.209E-01    0.446E-02
DAV:   2    -0.242953595318E+04   -0.65067E-04   -0.81205E-04  2031   0.302E-02    0.295E-02
DAV:   3    -0.242953594737E+04    0.58123E-05   -0.18726E-04  1509   0.997E-03    0.238E-02
DAV:   4    -0.242953593965E+04    0.77242E-05   -0.56610E-05  1212   0.641E-03 
 676 F= -.24295359E+04 E0= -.24296198E+04  d E =-.112368E-02
 curvature:  -4.50 expect dE=-0.190E-01 dE for cont linesearch -0.829E-06
 trial: gam= 0.90030 g(F)=  0.422E-02 g(S)=  0.000E+00 ort = 0.116E-03 (trialstep = 0.475E+00)
 search vector abs. value=  0.634E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242953516779E+04    0.77958E-03   -0.11258E+00  1704   0.126E+00    0.257E-01
DAV:   2    -0.242953726870E+04   -0.21009E-02   -0.24948E-02  1977   0.171E-01    0.136E-01
DAV:   3    -0.242953713495E+04    0.13375E-03   -0.17619E-03  2103   0.378E-02    0.992E-02
DAV:   4    -0.242953705836E+04    0.76588E-04   -0.15520E-03  2112   0.300E-02    0.733E-02
DAV:   5    -0.242953702392E+04    0.34435E-04   -0.84541E-04  2157   0.281E-02    0.529E-02
DAV:   6    -0.242953699889E+04    0.25038E-04   -0.30359E-04  2166   0.145E-02    0.211E-02
DAV:   7    -0.242953699650E+04    0.23904E-05   -0.25909E-05  1401   0.685E-03 
 677 F= -.24295370E+04 E0= -.24296210E+04  d E =-.105685E-02
 trial-energy change:   -0.001057  1 .order   -0.001078   -0.002053   -0.000103
 step:   0.5001(harm=  0.5001)  dis= 0.00973  next Energy= -2429.537020 (dE=-0.108E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242953699003E+04    0.88564E-05   -0.32047E-03  1734   0.676E-02    0.177E-02
DAV:   2    -0.242953699758E+04   -0.75469E-05   -0.96580E-05  2004   0.107E-02 
 678 F= -.24295370E+04 E0= -.24296210E+04  d E =-.105793E-02
 curvature:  -3.67 expect dE=-0.131E-01 dE for cont linesearch -0.361E-07
 trial: gam= 0.81848 g(F)=  0.356E-02 g(S)=  0.000E+00 ort =-0.250E-04 (trialstep = 0.480E+00)
 search vector abs. value=  0.460E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242953667060E+04    0.31943E-03   -0.81714E-01  1704   0.108E+00    0.221E-01
DAV:   2    -0.242953818170E+04   -0.15111E-02   -0.18060E-02  1995   0.147E-01    0.120E-01
DAV:   3    -0.242953810951E+04    0.72191E-04   -0.14941E-03  2157   0.360E-02    0.103E-01
DAV:   4    -0.242953801469E+04    0.94824E-04   -0.11886E-03  2265   0.279E-02    0.708E-02
DAV:   5    -0.242953797407E+04    0.40612E-04   -0.54468E-04  2121   0.257E-02    0.355E-02
DAV:   6    -0.242953796166E+04    0.12415E-04   -0.24647E-04  2085   0.140E-02    0.177E-02
DAV:   7    -0.242953795822E+04    0.34406E-05   -0.29766E-05  1356   0.668E-03 
 679 F= -.24295380E+04 E0= -.24296211E+04  d E =-.960642E-03
 trial-energy change:   -0.000961  1 .order   -0.000951   -0.001701   -0.000201
 step:   0.5443(harm=  0.5443)  dis= 0.00901  next Energy= -2429.537962 (dE=-0.964E-03)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242953794173E+04    0.19934E-04   -0.14708E-02  1716   0.145E-01    0.319E-02
DAV:   2    -0.242953796934E+04   -0.27616E-04   -0.35670E-04  2040   0.208E-02    0.169E-02
DAV:   3    -0.242953796635E+04    0.29866E-05   -0.41203E-05  1356   0.594E-03 
 680 F= -.24295380E+04 E0= -.24296210E+04  d E =-.968778E-03
 curvature:  -3.53 expect dE=-0.131E-01 dE for cont linesearch -0.456E-06
 trial: gam= 0.99411 g(F)=  0.370E-02 g(S)=  0.000E+00 ort = 0.770E-04 (trialstep = 0.460E+00)
 search vector abs. value=  0.493E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242953769574E+04    0.27360E-03   -0.81505E-01  1704   0.108E+00    0.230E-01
DAV:   2    -0.242953925106E+04   -0.15553E-02   -0.19141E-02  1995   0.148E-01    0.131E-01
DAV:   3    -0.242953914281E+04    0.10825E-03   -0.28263E-03  2130   0.403E-02    0.101E-01
DAV:   4    -0.242953901232E+04    0.13049E-03   -0.12227E-03  2112   0.261E-02    0.560E-02
DAV:   5    -0.242953899335E+04    0.18970E-04   -0.40439E-04  2049   0.232E-02    0.271E-02
DAV:   6    -0.242953898933E+04    0.40191E-05   -0.13521E-04  2031   0.111E-02    0.175E-02
DAV:   7    -0.242953898646E+04    0.28723E-05   -0.21338E-05  1086   0.544E-03 
 681 F= -.24295390E+04 E0= -.24296220E+04  d E =-.102010E-02
 trial-energy change:   -0.001020  1 .order   -0.001037   -0.001736   -0.000338
 step:   0.5708(harm=  0.5708)  dis= 0.00972  next Energy= -2429.539044 (dE=-0.108E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242953894464E+04    0.44687E-04   -0.47691E-02  1716   0.260E-01    0.579E-02
DAV:   2    -0.242953904277E+04   -0.98124E-04   -0.11882E-03  2022   0.367E-02    0.334E-02
DAV:   3    -0.242953903618E+04    0.65899E-05   -0.19492E-04  1662   0.109E-02    0.271E-02
DAV:   4    -0.242953902679E+04    0.93835E-05   -0.70792E-05  1338   0.712E-03 
 682 F= -.24295390E+04 E0= -.24296220E+04  d E =-.106044E-02
 curvature:  -3.73 expect dE=-0.149E-01 dE for cont linesearch -0.255E-05
 trial: gam= 1.03233 g(F)=  0.400E-02 g(S)=  0.000E+00 ort = 0.184E-03 (trialstep = 0.418E+00)
 search vector abs. value=  0.569E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242953890820E+04    0.12798E-03   -0.77386E-01  1704   0.105E+00    0.209E-01
DAV:   2    -0.242954031237E+04   -0.14042E-02   -0.16947E-02  1977   0.141E-01    0.118E-01
DAV:   3    -0.242954022365E+04    0.88713E-04   -0.15198E-03  2157   0.355E-02    0.943E-02
DAV:   4    -0.242954013607E+04    0.87580E-04   -0.93248E-04  2229   0.253E-02    0.618E-02
DAV:   5    -0.242954012377E+04    0.12304E-04   -0.55103E-04  2121   0.242E-02    0.487E-02
DAV:   6    -0.242954009365E+04    0.30123E-04   -0.33234E-04  2112   0.148E-02    0.169E-02
DAV:   7    -0.242954009225E+04    0.13946E-05   -0.31698E-05  1473   0.664E-03 
 683 F= -.24295401E+04 E0= -.24296239E+04  d E =-.106546E-02
 trial-energy change:   -0.001065  1 .order   -0.001088   -0.001748   -0.000429
 step:   0.5533(harm=  0.5533)  dis= 0.01005  next Energy= -2429.540185 (dE=-0.116E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954002905E+04    0.64593E-04   -0.82369E-02  1704   0.342E-01    0.702E-02
DAV:   2    -0.242954018408E+04   -0.15502E-03   -0.19285E-03  1995   0.473E-02    0.398E-02
DAV:   3    -0.242954017220E+04    0.11877E-04   -0.25007E-04  1923   0.129E-02    0.318E-02
DAV:   4    -0.242954015871E+04    0.13490E-04   -0.13626E-04  1491   0.872E-03    0.192E-02
DAV:   5    -0.242954015439E+04    0.43240E-05   -0.57524E-05  1590   0.100E-02 
 684 F= -.24295402E+04 E0= -.24296242E+04  d E =-.112759E-02
 curvature:  -3.76 expect dE=-0.168E-01 dE for cont linesearch -0.370E-06
 trial: gam= 1.06711 g(F)=  0.448E-02 g(S)=  0.000E+00 ort = 0.748E-04 (trialstep = 0.364E+00)
 search vector abs. value=  0.695E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954006267E+04    0.96038E-04   -0.71441E-01  1704   0.101E+00    0.207E-01
DAV:   2    -0.242954142909E+04   -0.13664E-02   -0.16039E-02  1968   0.137E-01    0.119E-01
DAV:   3    -0.242954141009E+04    0.19000E-04   -0.22814E-03  2265   0.380E-02    0.118E-01
DAV:   4    -0.242954125195E+04    0.15814E-03   -0.11555E-03  2301   0.264E-02    0.588E-02
DAV:   5    -0.242954124135E+04    0.10606E-04   -0.37320E-04  2040   0.231E-02    0.282E-02
DAV:   6    -0.242954123329E+04    0.80544E-05   -0.17186E-04  2067   0.117E-02    0.153E-02
DAV:   7    -0.242954123095E+04    0.23439E-05   -0.15843E-05  1077   0.537E-03 
 685 F= -.24295412E+04 E0= -.24296251E+04  d E =-.107656E-02
 trial-energy change:   -0.001077  1 .order   -0.001090   -0.001660   -0.000520
 step:   0.5306(harm=  0.5306)  dis= 0.01063  next Energy= -2429.541363 (dE=-0.121E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954110853E+04    0.12476E-03   -0.14891E-01  1704   0.460E-01    0.957E-02
DAV:   2    -0.242954140069E+04   -0.29216E-03   -0.34116E-03  1995   0.629E-02    0.551E-02
DAV:   3    -0.242954139572E+04    0.49703E-05   -0.49387E-04  2211   0.176E-02    0.545E-02
DAV:   4    -0.242954136166E+04    0.34061E-04   -0.25900E-04  1770   0.125E-02    0.274E-02
DAV:   5    -0.242954135991E+04    0.17459E-05   -0.89787E-05  1950   0.113E-02 
 686 F= -.24295414E+04 E0= -.24296250E+04  d E =-.120553E-02
 curvature:  -4.05 expect dE=-0.188E-01 dE for cont linesearch -0.626E-06
 trial: gam= 0.99616 g(F)=  0.465E-02 g(S)=  0.000E+00 ort =-0.104E-03 (trialstep = 0.376E+00)
 search vector abs. value=  0.734E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954127089E+04    0.90770E-04   -0.78371E-01  1704   0.106E+00    0.207E-01
DAV:   2    -0.242954271473E+04   -0.14438E-02   -0.17098E-02  1986   0.143E-01    0.114E-01
DAV:   3    -0.242954262121E+04    0.93517E-04   -0.96904E-04  2121   0.334E-02    0.855E-02
DAV:   4    -0.242954257015E+04    0.51059E-04   -0.80784E-04  2247   0.256E-02    0.675E-02
DAV:   5    -0.242954254048E+04    0.29673E-04   -0.60056E-04  2166   0.246E-02    0.445E-02
DAV:   6    -0.242954251869E+04    0.21788E-04   -0.29756E-04  2085   0.143E-02    0.186E-02
DAV:   7    -0.242954251568E+04    0.30106E-05   -0.35054E-05  1410   0.671E-03 
 687 F= -.24295425E+04 E0= -.24296255E+04  d E =-.115577E-02
 trial-energy change:   -0.001156  1 .order   -0.001148   -0.001712   -0.000583
 step:   0.5712(harm=  0.5712)  dis= 0.01183  next Energy= -2429.542658 (dE=-0.130E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954230938E+04    0.20931E-03   -0.20996E-01  1704   0.547E-01    0.109E-01
DAV:   2    -0.242954269910E+04   -0.38972E-03   -0.46590E-03  1995   0.746E-02    0.593E-02
DAV:   3    -0.242954266873E+04    0.30369E-04   -0.26850E-04  2094   0.178E-02    0.437E-02
DAV:   4    -0.242954265253E+04    0.16199E-04   -0.24147E-04  2031   0.138E-02    0.332E-02
DAV:   5    -0.242954263605E+04    0.16479E-04   -0.12352E-04  1950   0.139E-02    0.178E-02
DAV:   6    -0.242954263326E+04    0.27988E-05   -0.62245E-05  1527   0.732E-03 
 688 F= -.24295426E+04 E0= -.24296251E+04  d E =-.127334E-02
 curvature:  -4.61 expect dE=-0.261E-01 dE for cont linesearch -0.203E-05
 trial: gam= 1.22525 g(F)=  0.566E-02 g(S)=  0.000E+00 ort =-0.180E-03 (trialstep = 0.264E+00)
 search vector abs. value=  0.115E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954274077E+04   -0.10472E-03   -0.61587E-01  1704   0.935E-01    0.186E-01
DAV:   2    -0.242954394569E+04   -0.12049E-02   -0.14285E-02  1959   0.128E-01    0.119E-01
DAV:   3    -0.242954390506E+04    0.40629E-04   -0.26960E-03  2193   0.377E-02    0.107E-01
DAV:   4    -0.242954377113E+04    0.13392E-03   -0.10490E-03  2238   0.241E-02    0.571E-02
DAV:   5    -0.242954378969E+04   -0.18554E-04   -0.56473E-04  2148   0.221E-02    0.546E-02
DAV:   6    -0.242954374932E+04    0.40369E-04   -0.31738E-04  2103   0.151E-02    0.130E-02
DAV:   7    -0.242954375104E+04   -0.17238E-05   -0.26830E-05  1455   0.611E-03 
 689 F= -.24295438E+04 E0= -.24296265E+04  d E =-.111779E-02
 trial-energy change:   -0.001118  1 .order   -0.001105   -0.001437   -0.000774
 step:   0.5727(harm=  0.5727)  dis= 0.01497  next Energy= -2429.544190 (dE=-0.156E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954282862E+04    0.92070E-03   -0.83974E-01  1704   0.109E+00    0.218E-01
DAV:   2    -0.242954447636E+04   -0.16477E-02   -0.19512E-02  1977   0.149E-01    0.139E-01
DAV:   3    -0.242954441752E+04    0.58838E-04   -0.37440E-03  2193   0.443E-02    0.125E-01
DAV:   4    -0.242954423067E+04    0.18685E-03   -0.14318E-03  2238   0.285E-02    0.671E-02
DAV:   5    -0.242954425536E+04   -0.24687E-04   -0.79617E-04  2157   0.260E-02    0.651E-02
DAV:   6    -0.242954419668E+04    0.58680E-04   -0.44448E-04  2121   0.180E-02    0.152E-02
DAV:   7    -0.242954419907E+04   -0.23885E-05   -0.41084E-05  1770   0.756E-03 
 690 F= -.24295442E+04 E0= -.24296274E+04  d E =-.156581E-02
 curvature:  -6.08 expect dE=-0.403E-01 dE for cont linesearch -0.541E-08
 trial: gam= 1.06115 g(F)=  0.663E-02 g(S)=  0.000E+00 ort =-0.101E-04 (trialstep = 0.275E+00)
 search vector abs. value=  0.137E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954424352E+04   -0.46848E-04   -0.80057E-01  1704   0.107E+00    0.204E-01
DAV:   2    -0.242954576849E+04   -0.15250E-02   -0.18158E-02  1950   0.145E-01    0.129E-01
DAV:   3    -0.242954570556E+04    0.62932E-04   -0.28799E-03  2148   0.402E-02    0.111E-01
DAV:   4    -0.242954555777E+04    0.14779E-03   -0.12423E-03  2202   0.271E-02    0.651E-02
DAV:   5    -0.242954556959E+04   -0.11825E-04   -0.69701E-04  2139   0.255E-02    0.632E-02
DAV:   6    -0.242954551499E+04    0.54607E-04   -0.40513E-04  2184   0.170E-02    0.152E-02
DAV:   7    -0.242954551582E+04   -0.83618E-06   -0.36178E-05  1725   0.747E-03 
 691 F= -.24295455E+04 E0= -.24296294E+04  d E =-.131676E-02
 trial-energy change:   -0.001317  1 .order   -0.001336   -0.001822   -0.000849
 step:   0.5158(harm=  0.5158)  dis= 0.01464  next Energy= -2429.545905 (dE=-0.171E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954490083E+04    0.61415E-03   -0.60983E-01  1704   0.930E-01    0.178E-01
DAV:   2    -0.242954605836E+04   -0.11575E-02   -0.13829E-02  1968   0.127E-01    0.112E-01
DAV:   3    -0.242954600759E+04    0.50770E-04   -0.21654E-03  2166   0.354E-02    0.979E-02
DAV:   4    -0.242954589167E+04    0.11591E-03   -0.95203E-04  2202   0.239E-02    0.572E-02
DAV:   5    -0.242954589523E+04   -0.35532E-05   -0.52156E-04  2121   0.228E-02    0.543E-02
DAV:   6    -0.242954585298E+04    0.42252E-04   -0.30820E-04  2130   0.153E-02    0.137E-02
DAV:   7    -0.242954585303E+04   -0.58426E-07   -0.30071E-05  1590   0.690E-03 
 692 F= -.24295459E+04 E0= -.24296303E+04  d E =-.165397E-02
 curvature:  -5.32 expect dE=-0.316E-01 dE for cont linesearch -0.606E-07
 trial: gam= 0.89964 g(F)=  0.594E-02 g(S)=  0.000E+00 ort =-0.394E-04 (trialstep = 0.324E+00)
 search vector abs. value=  0.116E+00
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954554579E+04    0.30719E-03   -0.96361E-01  1704   0.117E+00    0.228E-01
DAV:   2    -0.242954736046E+04   -0.18147E-02   -0.20820E-02  1950   0.156E-01    0.122E-01
DAV:   3    -0.242954725037E+04    0.11009E-03   -0.78607E-04  2148   0.321E-02    0.938E-02
DAV:   4    -0.242954722266E+04    0.27713E-04   -0.96278E-04  2391   0.276E-02    0.875E-02
DAV:   5    -0.242954715908E+04    0.63579E-04   -0.74689E-04  2175   0.257E-02    0.327E-02
DAV:   6    -0.242954715336E+04    0.57225E-05   -0.23485E-04  2049   0.131E-02    0.175E-02
DAV:   7    -0.242954715042E+04    0.29403E-05   -0.24272E-05  1140   0.588E-03 
 693 F= -.24295472E+04 E0= -.24296311E+04  d E =-.129738E-02
 trial-energy change:   -0.001297  1 .order   -0.001292   -0.001911   -0.000673
 step:   0.4992(harm=  0.4992)  dis= 0.01297  next Energy= -2429.547328 (dE=-0.147E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954685405E+04    0.29931E-03   -0.28451E-01  1704   0.635E-01    0.126E-01
DAV:   2    -0.242954739426E+04   -0.54022E-03   -0.62032E-03  1950   0.854E-02    0.662E-02
DAV:   3    -0.242954735866E+04    0.35599E-04   -0.21510E-04  2130   0.175E-02    0.485E-02
DAV:   4    -0.242954735389E+04    0.47687E-05   -0.29567E-04  2211   0.156E-02    0.479E-02
DAV:   5    -0.242954733268E+04    0.21212E-04   -0.21661E-04  2094   0.146E-02    0.195E-02
DAV:   6    -0.242954732984E+04    0.28381E-05   -0.74639E-05  1545   0.748E-03 
 694 F= -.24295473E+04 E0= -.24296308E+04  d E =-.147681E-02
 curvature:  -4.92 expect dE=-0.254E-01 dE for cont linesearch -0.142E-06
 trial: gam= 0.81856 g(F)=  0.517E-02 g(S)=  0.000E+00 ort =-0.580E-04 (trialstep = 0.359E+00)
 search vector abs. value=  0.830E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954712471E+04    0.20798E-03   -0.85911E-01  1704   0.111E+00    0.221E-01
DAV:   2    -0.242954871809E+04   -0.15934E-02   -0.18928E-02  1977   0.150E-01    0.117E-01
DAV:   3    -0.242954861721E+04    0.10088E-03   -0.12020E-03  2103   0.336E-02    0.891E-02
DAV:   4    -0.242954856391E+04    0.53291E-04   -0.11500E-03  2220   0.277E-02    0.729E-02
DAV:   5    -0.242954851956E+04    0.44358E-04   -0.69709E-04  2166   0.259E-02    0.461E-02
DAV:   6    -0.242954849680E+04    0.22754E-04   -0.27848E-04  2139   0.144E-02    0.182E-02
DAV:   7    -0.242954849363E+04    0.31748E-05   -0.31008E-05  1392   0.687E-03 
 695 F= -.24295485E+04 E0= -.24296314E+04  d E =-.116378E-02
 trial-energy change:   -0.001164  1 .order   -0.001160   -0.001837   -0.000484
 step:   0.4869(harm=  0.4869)  dis= 0.01052  next Energy= -2429.548577 (dE=-0.125E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954838537E+04    0.11143E-03   -0.11007E-01  1704   0.396E-01    0.810E-02
DAV:   2    -0.242954859169E+04   -0.20632E-03   -0.24774E-03  1995   0.545E-02    0.424E-02
DAV:   3    -0.242954857611E+04    0.15579E-04   -0.16962E-04  2040   0.125E-02    0.317E-02
DAV:   4    -0.242954856701E+04    0.91024E-05   -0.15864E-04  1500   0.102E-02    0.248E-02
DAV:   5    -0.242954855819E+04    0.88116E-05   -0.86184E-05  1797   0.106E-02 
 696 F= -.24295486E+04 E0= -.24296312E+04  d E =-.122835E-02
 curvature:  -3.95 expect dE=-0.166E-01 dE for cont linesearch -0.927E-06
 trial: gam= 0.82792 g(F)=  0.421E-02 g(S)=  0.000E+00 ort =-0.140E-03 (trialstep = 0.384E+00)
 search vector abs. value=  0.609E-01
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954838006E+04    0.18694E-03   -0.73443E-01  1704   0.102E+00    0.206E-01
DAV:   2    -0.242954974578E+04   -0.13657E-02   -0.16174E-02  1977   0.139E-01    0.111E-01
DAV:   3    -0.242954965950E+04    0.86280E-04   -0.10115E-03  2157   0.320E-02    0.872E-02
DAV:   4    -0.242954960139E+04    0.58107E-04   -0.82794E-04  2247   0.247E-02    0.643E-02
DAV:   5    -0.242954958044E+04    0.20947E-04   -0.52863E-04  2166   0.230E-02    0.420E-02
DAV:   6    -0.242954955984E+04    0.20609E-04   -0.27434E-04  2076   0.134E-02    0.163E-02
DAV:   7    -0.242954955784E+04    0.19964E-05   -0.27317E-05  1311   0.636E-03 
 697 F= -.24295496E+04 E0= -.24296330E+04  d E =-.999645E-03
 trial-energy change:   -0.001000  1 .order   -0.000987   -0.001572   -0.000402
 step:   0.5161(harm=  0.5161)  dis= 0.00937  next Energy= -2429.549614 (dE=-0.106E-02)
 ######################################################################
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242954948054E+04    0.79300E-04   -0.86659E-02  1704   0.351E-01    0.723E-02
DAV:   2    -0.242954964514E+04   -0.16461E-03   -0.19541E-03  1995   0.483E-02    0.382E-02
DAV:   3    -0.242954963224E+04    0.12905E-04   -0.11632E-04  1860   0.113E-02    0.287E-02
DAV:   4    -0.242954962503E+04    0.72079E-05   -0.10230E-04  1455   0.909E-03    0.214E-02