Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 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 SiC H O
POSCAR found : 4 types and 21 ions
NWRITE = 1
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 CUDA streams...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.500171681164E+03 0.50017E+03 -0.87642E+03 240 0.402E+02
DAV: 2 0.203002074525E+03 -0.29717E+03 -0.27356E+03 352 0.831E+01
DAV: 3 -0.400239912084E+02 -0.24303E+03 -0.23335E+03 328 0.800E+01
DAV: 4 -0.945916475872E+02 -0.54568E+02 -0.53366E+02 288 0.514E+01
DAV: 5 -0.963870156016E+02 -0.17954E+01 -0.17887E+01 304 0.112E+01 0.319E+01
DAV: 6 -0.399668707610E+02 0.56420E+02 -0.19248E+02 228 0.363E+01 0.233E+01
DAV: 7 -0.636582212561E+02 -0.23691E+02 -0.18886E+02 280 0.171E+01 0.158E+01
DAV: 8 -0.757550842088E+02 -0.12097E+02 -0.10581E+01 240 0.111E+01 0.106E+01
DAV: 9 -0.857105329315E+02 -0.99554E+01 -0.11919E+01 272 0.109E+01 0.158E+01
DAV: 10 -0.871530097281E+02 -0.14425E+01 -0.18713E+00 264 0.407E+00 0.131E+01
DAV: 11 -0.936561621024E+02 -0.65032E+01 -0.22992E+01 248 0.713E+00 0.966E+00
DAV: 12 -0.969798371070E+02 -0.33237E+01 -0.14251E+00 264 0.398E+00 0.362E+00
DAV: 13 -0.991083198114E+02 -0.21285E+01 -0.32606E-01 244 0.181E+00 0.287E+00
DAV: 14 -0.101426326937E+03 -0.23180E+01 -0.79554E-01 232 0.233E+00 0.394E+00
DAV: 15 -0.100900108210E+03 0.52622E+00 -0.88679E-02 240 0.992E-01 0.306E+00
DAV: 16 -0.102320906789E+03 -0.14208E+01 -0.38273E-01 224 0.164E+00 0.249E+00
DAV: 17 -0.103349200845E+03 -0.10283E+01 -0.12485E-01 224 0.111E+00 0.249E+00
DAV: 18 -0.103095196555E+03 0.25400E+00 -0.66808E-03 256 0.300E-01 0.246E+00
DAV: 19 -0.103343343628E+03 -0.24815E+00 -0.46896E-02 216 0.684E-01 0.190E+00
DAV: 20 -0.104484152562E+03 -0.11408E+01 -0.29344E-01 208 0.132E+00 0.238E+00
DAV: 21 -0.105009882392E+03 -0.52573E+00 -0.59590E-02 256 0.810E-01 0.142E+00
DAV: 22 -0.105876214434E+03 -0.86633E+00 -0.77361E-02 212 0.800E-01 0.178E+00
DAV: 23 -0.106271445648E+03 -0.39523E+00 -0.79388E-02 256 0.839E-01 0.116E+00
DAV: 24 -0.106908540129E+03 -0.63709E+00 -0.57604E-02 248 0.566E-01 0.600E-01
DAV: 25 -0.107503369030E+03 -0.59483E+00 -0.29509E-02 256 0.464E-01 0.105E+00
DAV: 26 -0.107665933324E+03 -0.16256E+00 -0.10625E-02 272 0.366E-01 0.623E-01
DAV: 27 -0.107774858113E+03 -0.10892E+00 -0.72045E-03 252 0.271E-01 0.353E-01
DAV: 28 -0.107924120445E+03 -0.14926E+00 -0.21876E-02 256 0.277E-01 0.457E-01
DAV: 29 -0.108021075311E+03 -0.96955E-01 -0.15999E-03 248 0.150E-01 0.462E-01
DAV: 30 -0.108028302694E+03 -0.72274E-02 -0.15315E-03 272 0.128E-01 0.340E-01
DAV: 31 -0.108059077124E+03 -0.30774E-01 -0.52473E-03 268 0.116E-01 0.146E-01
DAV: 32 -0.108077176604E+03 -0.18099E-01 -0.62407E-04 240 0.858E-02 0.142E-01
DAV: 33 -0.108084958369E+03 -0.77818E-02 -0.20508E-04 244 0.554E-02 0.133E-01
DAV: 34 -0.108089324254E+03 -0.43659E-02 -0.16038E-04 228 0.385E-02 0.767E-02
DAV: 35 -0.108095108056E+03 -0.57838E-02 -0.58723E-05 256 0.278E-02 0.553E-02
DAV: 36 -0.108103389037E+03 -0.82810E-02 -0.50810E-05 228 0.238E-02 0.165E-02
DAV: 37 -0.108110035771E+03 -0.66467E-02 -0.19834E-05 192 0.161E-02 0.203E-02
DAV: 38 -0.108114703277E+03 -0.46675E-02 -0.11736E-05 184 0.111E-02 0.162E-02
DAV: 39 -0.108117756096E+03 -0.30528E-02 -0.10648E-05 208 0.959E-03 0.734E-03
DAV: 40 -0.108118986188E+03 -0.12301E-02 -0.58697E-06 208 0.800E-03 0.723E-03
DAV: 41 -0.108119597161E+03 -0.61097E-03 -0.42319E-06 208 0.539E-03 0.883E-03
DAV: 42 -0.108119953138E+03 -0.35598E-03 -0.34504E-06 184 0.479E-03 0.180E-03
DAV: 43 -0.108120065630E+03 -0.11249E-03 -0.13026E-06 232 0.285E-03 0.239E-03
DAV: 44 -0.108120098802E+03 -0.33172E-04 -0.37736E-07 224 0.160E-03 0.128E-03
DAV: 45 -0.108120146600E+03 -0.47798E-04 -0.50896E-07 208 0.150E-03 0.287E-04
DAV: 46 -0.108120157495E+03 -0.10895E-04 -0.15788E-07 232 0.889E-04 0.260E-04
DAV: 47 -0.108120161421E+03 -0.39253E-05 -0.58995E-08 216 0.506E-04
1 F= -.10812016E+03 E0= -.10810038E+03 d E =-.108120E+03 mag= 1.8772
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.477E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.477E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104536007386E+03 0.35842E+01 -0.63241E+02 236 0.980E+01 0.139E+01
DAV: 2 -0.104816216742E+03 -0.28021E+00 -0.58138E+01 244 0.206E+01 0.106E+01
DAV: 3 -0.104414268921E+03 0.40195E+00 -0.19316E+01 248 0.712E+00 0.652E+00
DAV: 4 -0.103379739057E+03 0.10345E+01 -0.13198E+00 248 0.405E+00 0.643E+00
DAV: 5 -0.104398842022E+03 -0.10191E+01 -0.53006E-01 240 0.162E+00 0.402E+00
DAV: 6 -0.104923380397E+03 -0.52454E+00 -0.49770E-01 240 0.173E+00 0.250E+00
DAV: 7 -0.105040989941E+03 -0.11761E+00 -0.12513E-01 272 0.111E+00 0.202E+00
DAV: 8 -0.105039000335E+03 0.19896E-02 -0.13375E-01 256 0.106E+00 0.964E-01
DAV: 9 -0.105059823536E+03 -0.20823E-01 -0.36140E-02 280 0.615E-01 0.114E+00
DAV: 10 -0.105057590168E+03 0.22334E-02 -0.28753E-02 240 0.454E-01 0.799E-01
DAV: 11 -0.105005935417E+03 0.51655E-01 -0.12198E-02 256 0.297E-01 0.830E-01
DAV: 12 -0.105103551053E+03 -0.97616E-01 -0.64250E-02 248 0.654E-01 0.159E+00
DAV: 13 -0.105169229918E+03 -0.65679E-01 -0.24222E-02 264 0.414E-01 0.377E-01
DAV: 14 -0.105187146823E+03 -0.17917E-01 -0.51303E-03 224 0.183E-01 0.287E-01
DAV: 15 -0.105183969491E+03 0.31773E-02 -0.14496E-03 272 0.854E-02 0.237E-01
DAV: 16 -0.105195852962E+03 -0.11883E-01 -0.23418E-03 228 0.104E-01 0.506E-01
DAV: 17 -0.105199053187E+03 -0.32002E-02 -0.42757E-03 240 0.154E-01 0.511E-01
DAV: 18 -0.105200483937E+03 -0.14307E-02 -0.43730E-03 240 0.159E-01 0.314E-01
DAV: 19 -0.105206598935E+03 -0.61150E-02 -0.29220E-03 244 0.130E-01 0.247E-01
DAV: 20 -0.105209557286E+03 -0.29584E-02 -0.32692E-04 288 0.488E-02 0.259E-01
DAV: 21 -0.105210051188E+03 -0.49390E-03 -0.12303E-04 280 0.219E-02 0.260E-01
DAV: 22 -0.105210221917E+03 -0.17073E-03 -0.65612E-03 216 0.165E-01 0.208E-01
DAV: 23 -0.105214006106E+03 -0.37842E-02 -0.15533E-03 236 0.916E-02 0.118E-01
DAV: 24 -0.105218349750E+03 -0.43436E-02 -0.11415E-03 252 0.721E-02 0.561E-02
DAV: 25 -0.105224044637E+03 -0.56949E-02 -0.39386E-04 256 0.537E-02 0.765E-02
DAV: 26 -0.105227652579E+03 -0.36079E-02 -0.12662E-04 240 0.283E-02 0.199E-02
DAV: 27 -0.105230033584E+03 -0.23810E-02 -0.15532E-04 232 0.327E-02 0.108E-02
DAV: 28 -0.105231309583E+03 -0.12760E-02 -0.40204E-05 240 0.176E-02 0.174E-02
DAV: 29 -0.105232573158E+03 -0.12636E-02 -0.44231E-05 228 0.163E-02 0.820E-03
DAV: 30 -0.105233322012E+03 -0.74885E-03 -0.17274E-05 208 0.110E-02 0.609E-03
DAV: 31 -0.105233840150E+03 -0.51814E-03 -0.10905E-05 216 0.901E-03 0.507E-03
DAV: 32 -0.105234154507E+03 -0.31436E-03 -0.57368E-06 200 0.708E-03 0.514E-03
DAV: 33 -0.105234315934E+03 -0.16143E-03 -0.22049E-06 216 0.431E-03 0.305E-03
DAV: 34 -0.105234555620E+03 -0.23969E-03 -0.13420E-06 176 0.397E-03 0.231E-03
DAV: 35 -0.105234689497E+03 -0.13388E-03 -0.69716E-07 208 0.298E-03 0.103E-03
DAV: 36 -0.105234795869E+03 -0.10637E-03 -0.42540E-07 192 0.255E-03 0.975E-04
DAV: 37 -0.105234859438E+03 -0.63570E-04 -0.24928E-07 216 0.205E-03 0.466E-04
DAV: 38 -0.105234914258E+03 -0.54819E-04 -0.22529E-07 200 0.183E-03 0.322E-04
DAV: 39 -0.105234952436E+03 -0.38178E-04 -0.17704E-07 224 0.142E-03 0.490E-04
DAV: 40 -0.105234970975E+03 -0.18539E-04 -0.11850E-07 224 0.119E-03 0.740E-04
DAV: 41 -0.105234986255E+03 -0.15280E-04 -0.64006E-08 200 0.767E-04 0.257E-04
DAV: 42 -0.105234995858E+03 -0.96030E-05 -0.27725E-08 216 0.445E-04
2 F= -.10523500E+03 E0= -.10521366E+03 d E =0.288517E+01 mag= 1.7574
trial-energy change: 2.885166 1 .order 5.154819 -4.773118 15.082756
step: 0.4058(harm= 0.2404) dis= 0.08872 next Energy= -109.240142 (dE=-0.112E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108942074222E+03 -0.37071E+01 -0.23947E+02 208 0.625E+01 0.637E+00
DAV: 2 -0.109152404345E+03 -0.21033E+00 -0.10280E+01 248 0.109E+01 0.468E+00
DAV: 3 -0.109215909527E+03 -0.63505E-01 -0.70168E-01 244 0.289E+00 0.404E+00
DAV: 4 -0.109213989706E+03 0.19198E-02 -0.93677E-02 244 0.109E+00 0.392E+00
DAV: 5 -0.109194821941E+03 0.19168E-01 -0.23956E-02 280 0.453E-01 0.346E+00
DAV: 6 -0.109131713478E+03 0.63108E-01 -0.32591E-01 240 0.175E+00 0.679E+00
DAV: 7 -0.109116422641E+03 0.15291E-01 -0.32675E-01 240 0.169E+00 0.157E+00
DAV: 8 -0.109169816608E+03 -0.53394E-01 -0.63999E-02 240 0.875E-01 0.882E-01
DAV: 9 -0.109176553493E+03 -0.67369E-02 -0.84257E-03 272 0.296E-01 0.818E-01
DAV: 10 -0.109169510780E+03 0.70427E-02 -0.23688E-03 248 0.101E-01 0.797E-01
DAV: 11 -0.109161313081E+03 0.81977E-02 -0.21010E-02 220 0.184E-01 0.655E-01
DAV: 12 -0.109166276110E+03 -0.49630E-02 -0.67499E-03 208 0.162E-01 0.545E-01
DAV: 13 -0.109170523771E+03 -0.42477E-02 -0.42430E-03 236 0.132E-01 0.241E-01
DAV: 14 -0.109177647114E+03 -0.71233E-02 -0.57546E-04 256 0.787E-02 0.238E-01
DAV: 15 -0.109184292291E+03 -0.66452E-02 -0.14691E-03 228 0.118E-01 0.175E-01
DAV: 16 -0.109188893096E+03 -0.46008E-02 -0.21222E-03 236 0.113E-01 0.587E-02
DAV: 17 -0.109191698096E+03 -0.28050E-02 -0.65013E-04 264 0.544E-02 0.657E-02
DAV: 18 -0.109193700934E+03 -0.20028E-02 -0.67883E-04 232 0.470E-02 0.320E-02
DAV: 19 -0.109195497229E+03 -0.17963E-02 -0.48685E-04 240 0.422E-02 0.468E-02
DAV: 20 -0.109196597670E+03 -0.11004E-02 -0.31312E-04 236 0.324E-02 0.410E-02
DAV: 21 -0.109197249520E+03 -0.65185E-03 -0.42707E-04 228 0.331E-02 0.365E-02
DAV: 22 -0.109197880671E+03 -0.63115E-03 -0.59340E-05 280 0.185E-02 0.342E-02
DAV: 23 -0.109198046714E+03 -0.16604E-03 -0.11491E-04 208 0.162E-02 0.333E-02
DAV: 24 -0.109198014195E+03 0.32518E-04 -0.52050E-04 220 0.352E-02 0.334E-02
DAV: 25 -0.109198391669E+03 -0.37747E-03 -0.22135E-04 240 0.233E-02 0.295E-02
DAV: 26 -0.109198402693E+03 -0.11024E-04 -0.34088E-04 216 0.251E-02 0.297E-02
DAV: 27 -0.109198572964E+03 -0.17027E-03 -0.27669E-04 232 0.241E-02 0.310E-02
DAV: 28 -0.109197938398E+03 0.63457E-03 -0.11321E-03 236 0.476E-02 0.356E-02
DAV: 29 -0.109197276822E+03 0.66158E-03 -0.18322E-03 276 0.583E-02 0.401E-02
DAV: 30 -0.109198195106E+03 -0.91828E-03 -0.52781E-04 280 0.372E-02 0.317E-02
DAV: 31 -0.109198835502E+03 -0.64040E-03 -0.65561E-05 296 0.171E-02 0.259E-02
DAV: 32 -0.109199076242E+03 -0.24074E-03 -0.31468E-05 228 0.128E-02 0.207E-02
DAV: 33 -0.109198135590E+03 0.94065E-03 -0.15577E-03 240 0.594E-02 0.260E-02
DAV: 34 -0.109199110145E+03 -0.97456E-03 -0.10741E-04 264 0.265E-02 0.101E-02
DAV: 35 -0.109199208183E+03 -0.98038E-04 -0.75003E-06 212 0.630E-03 0.720E-03
DAV: 36 -0.109199212140E+03 -0.39566E-05 -0.30422E-06 208 0.529E-03
3 F= -.10919921E+03 E0= -.10920072E+03 d E =-.107905E+01 mag= 1.8710
curvature: -0.11 expect dE=-0.389E+00 dE for cont linesearch -0.132E-02
trial: gam= 0.76093 g(F)= 0.340E+01 g(S)= 0.000E+00 ort =-0.234E+00 (trialstep = 0.724E+00)
search vector abs. value= 0.581E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107806253444E+03 0.13930E+01 -0.32757E+02 208 0.729E+01 0.123E+01
DAV: 2 -0.107714575501E+03 0.91678E-01 -0.50953E+01 236 0.160E+01 0.116E+01
DAV: 3 -0.106697946312E+03 0.10166E+01 -0.20472E+01 256 0.622E+00 0.641E+00
DAV: 4 -0.106419255954E+03 0.27869E+00 -0.59979E+00 248 0.332E+00 0.747E+00
DAV: 5 -0.107274948816E+03 -0.85569E+00 -0.92295E+00 228 0.183E+00 0.498E+00
DAV: 6 -0.107182386166E+03 0.92563E-01 -0.14013E-01 232 0.134E+00 0.428E+00
DAV: 7 -0.107461393796E+03 -0.27901E+00 -0.51054E-02 272 0.669E-01 0.497E+00
DAV: 8 -0.107851686978E+03 -0.39029E+00 -0.22642E-01 240 0.117E+00 0.284E+00
DAV: 9 -0.107977523327E+03 -0.12584E+00 -0.17672E-01 244 0.101E+00 0.327E+00
DAV: 10 -0.108205667596E+03 -0.22814E+00 -0.11298E-01 256 0.771E-01 0.261E+00
DAV: 11 -0.108157998306E+03 0.47669E-01 -0.46760E-02 240 0.584E-01 0.179E+00
DAV: 12 -0.108234395858E+03 -0.76398E-01 -0.30444E-02 236 0.404E-01 0.180E+00
DAV: 13 -0.108221518457E+03 0.12877E-01 -0.42031E-03 268 0.183E-01 0.192E+00
DAV: 14 -0.108203325908E+03 0.18193E-01 -0.35068E-04 272 0.752E-02 0.191E+00
DAV: 15 -0.108199779117E+03 0.35468E-02 -0.58998E-04 240 0.530E-02 0.212E+00
DAV: 16 -0.108222532782E+03 -0.22754E-01 -0.85032E-03 216 0.228E-01 0.185E+00
DAV: 17 -0.108222861472E+03 -0.32869E-03 -0.20082E-03 288 0.106E-01 0.169E+00
DAV: 18 -0.108227749965E+03 -0.48885E-02 -0.73630E-03 224 0.197E-01 0.179E+00
DAV: 19 -0.108227859216E+03 -0.10925E-03 -0.81743E-04 288 0.688E-02 0.181E+00
DAV: 20 -0.108231551394E+03 -0.36922E-02 -0.97974E-04 228 0.726E-02 0.182E+00
DAV: 21 -0.108259706746E+03 -0.28155E-01 -0.11575E-02 224 0.188E-01 0.184E+00
DAV: 22 -0.108283590529E+03 -0.23884E-01 -0.17104E-02 252 0.298E-01 0.176E+00
DAV: 23 -0.108301529519E+03 -0.17939E-01 -0.16126E-02 260 0.285E-01 0.166E+00
DAV: 24 -0.108350989279E+03 -0.49460E-01 -0.35809E-02 228 0.430E-01 0.140E+00
DAV: 25 -0.108391490723E+03 -0.40501E-01 -0.15482E-01 248 0.956E-01 0.934E-01
DAV: 26 -0.108431204859E+03 -0.39714E-01 -0.22026E-02 220 0.352E-01 0.482E-01
DAV: 27 -0.108421063216E+03 0.10142E-01 -0.84611E-02 248 0.670E-01 0.972E-01
DAV: 28 -0.108452713255E+03 -0.31650E-01 -0.31999E-02 264 0.408E-01 0.191E-01
DAV: 29 -0.108468790764E+03 -0.16078E-01 -0.30130E-03 224 0.125E-01 0.142E-01
DAV: 30 -0.108478062478E+03 -0.92717E-02 -0.49081E-04 256 0.637E-02 0.186E-01
DAV: 31 -0.108483071680E+03 -0.50092E-02 -0.25310E-04 256 0.442E-02 0.226E-01
DAV: 32 -0.108490126804E+03 -0.70551E-02 -0.22556E-03 248 0.108E-01 0.388E-02
DAV: 33 -0.108495713363E+03 -0.55866E-02 -0.52071E-04 256 0.551E-02 0.706E-02
DAV: 34 -0.108499402667E+03 -0.36893E-02 -0.40829E-04 248 0.542E-02 0.344E-02
DAV: 35 -0.108501109048E+03 -0.17064E-02 -0.10312E-04 248 0.252E-02 0.585E-02
DAV: 36 -0.108501950099E+03 -0.84105E-03 -0.72675E-04 236 0.648E-02 0.103E-01
DAV: 37 -0.108503145448E+03 -0.11953E-02 -0.14038E-04 240 0.343E-02 0.338E-02
DAV: 38 -0.108503979707E+03 -0.83426E-03 -0.11113E-04 216 0.247E-02 0.308E-02
DAV: 39 -0.108504432143E+03 -0.45244E-03 -0.13345E-05 248 0.970E-03 0.333E-02
DAV: 40 -0.108504860417E+03 -0.42827E-03 -0.84160E-06 188 0.818E-03 0.172E-02
DAV: 41 -0.108505615315E+03 -0.75490E-03 -0.12368E-05 200 0.939E-03 0.754E-03
DAV: 42 -0.108506204494E+03 -0.58918E-03 -0.65531E-06 208 0.718E-03 0.150E-02
DAV: 43 -0.108506625707E+03 -0.42121E-03 -0.51379E-06 216 0.661E-03 0.210E-02
DAV: 44 -0.108506903891E+03 -0.27818E-03 -0.14469E-05 228 0.101E-02 0.241E-03
DAV: 45 -0.108507045360E+03 -0.14147E-03 -0.20211E-06 224 0.406E-03 0.444E-03
DAV: 46 -0.108507125319E+03 -0.79959E-04 -0.38266E-07 200 0.214E-03 0.580E-03
DAV: 47 -0.108507196389E+03 -0.71070E-04 -0.32701E-06 192 0.525E-03 0.404E-03
DAV: 48 -0.108507225410E+03 -0.29021E-04 -0.57818E-07 232 0.225E-03 0.128E-03
DAV: 49 -0.108507246911E+03 -0.21500E-04 -0.82708E-08 192 0.871E-04 0.202E-03
DAV: 50 -0.108507266611E+03 -0.19701E-04 -0.92090E-08 220 0.836E-04 0.162E-03
DAV: 51 -0.108507277480E+03 -0.10869E-04 -0.77506E-08 208 0.783E-04 0.487E-04
DAV: 52 -0.108507285286E+03 -0.78060E-05 -0.53496E-08 200 0.619E-04
4 F= -.10850729E+03 E0= -.10850621E+03 d E =0.691927E+00 mag= 1.7616
trial-energy change: 0.691927 1 .order 0.864236 -2.332637 4.061109
step: 0.2925(harm= 0.2643) dis= 0.04800 next Energy= -109.681464 (dE=-0.482E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109507066186E+03 -0.99979E+00 -0.11850E+02 208 0.437E+01 0.404E+00
DAV: 2 -0.109624843840E+03 -0.11778E+00 -0.45707E+00 232 0.733E+00 0.258E+00
DAV: 3 -0.109653610874E+03 -0.28767E-01 -0.21088E-01 240 0.172E+00 0.161E+00
DAV: 4 -0.109653099096E+03 0.51178E-03 -0.76221E-02 232 0.114E+00 0.956E-01
DAV: 5 -0.109639104651E+03 0.13994E-01 -0.59650E-02 236 0.907E-01 0.220E+00
DAV: 6 -0.109647791606E+03 -0.86870E-02 -0.42492E-02 220 0.617E-01 0.321E-01
DAV: 7 -0.109660402430E+03 -0.12611E-01 -0.68781E-03 252 0.266E-01 0.268E-01
DAV: 8 -0.109664110555E+03 -0.37081E-02 -0.15054E-03 256 0.103E-01 0.287E-01
DAV: 9 -0.109659673689E+03 0.44369E-02 -0.85881E-04 224 0.742E-02 0.328E-01
DAV: 10 -0.109653517759E+03 0.61559E-02 -0.55393E-03 212 0.132E-01 0.322E-01
DAV: 11 -0.109646593756E+03 0.69240E-02 -0.10304E-02 232 0.185E-01 0.327E-01
DAV: 12 -0.109644980753E+03 0.16130E-02 -0.10510E-01 212 0.613E-01 0.269E-01
DAV: 13 -0.109670543547E+03 -0.25563E-01 -0.93016E-03 240 0.203E-01 0.160E-01
DAV: 14 -0.109673178750E+03 -0.26352E-02 -0.63519E-04 220 0.852E-02 0.108E-01
DAV: 15 -0.109673522964E+03 -0.34421E-03 -0.24274E-03 248 0.107E-01 0.484E-02
DAV: 16 -0.109673425176E+03 0.97788E-04 -0.37273E-03 228 0.102E-01 0.527E-02
DAV: 17 -0.109675169345E+03 -0.17442E-02 -0.21391E-03 224 0.820E-02 0.440E-02
DAV: 18 -0.109677098113E+03 -0.19288E-02 -0.10425E-03 220 0.676E-02 0.311E-02
DAV: 19 -0.109679023552E+03 -0.19254E-02 -0.17528E-04 220 0.411E-02 0.155E-02
DAV: 20 -0.109679798089E+03 -0.77454E-03 -0.91505E-05 212 0.247E-02 0.864E-03
DAV: 21 -0.109680134362E+03 -0.33627E-03 -0.14007E-05 216 0.125E-02 0.580E-03
DAV: 22 -0.109680388885E+03 -0.25452E-03 -0.31146E-05 184 0.119E-02 0.506E-03
DAV: 23 -0.109680583312E+03 -0.19443E-03 -0.67608E-06 164 0.824E-03 0.216E-03
DAV: 24 -0.109680697264E+03 -0.11395E-03 -0.96277E-06 204 0.712E-03 0.234E-03
DAV: 25 -0.109680776291E+03 -0.79027E-04 -0.61068E-06 180 0.627E-03 0.163E-03
DAV: 26 -0.109680817427E+03 -0.41136E-04 -0.30058E-06 212 0.424E-03 0.104E-03
DAV: 27 -0.109680858026E+03 -0.40599E-04 -0.13680E-06 164 0.309E-03 0.948E-04
DAV: 28 -0.109680886077E+03 -0.28051E-04 -0.17424E-06 196 0.301E-03 0.903E-04
DAV: 29 -0.109680902096E+03 -0.16019E-04 -0.33394E-07 208 0.181E-03 0.463E-04
DAV: 30 -0.109680916936E+03 -0.14840E-04 -0.89256E-08 184 0.953E-04 0.253E-04
DAV: 31 -0.109680933804E+03 -0.16868E-04 -0.10338E-07 188 0.892E-04 0.248E-04
DAV: 32 -0.109680945701E+03 -0.11896E-04 -0.44913E-08 216 0.590E-04 0.149E-04
DAV: 33 -0.109680957146E+03 -0.11446E-04 -0.39815E-08 176 0.515E-04 0.155E-04
DAV: 34 -0.109680965425E+03 -0.82786E-05 -0.20802E-08 228 0.366E-04
5 F= -.10968097E+03 E0= -.10968220E+03 d E =-.481753E+00 mag= 1.8325
curvature: -0.24 expect dE=-0.294E+00 dE for cont linesearch -0.350E-07
trial: gam= 0.20862 g(F)= 0.124E+01 g(S)= 0.000E+00 ort =-0.925E-03 (trialstep = 0.638E+00)
search vector abs. value= 0.149E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109848274545E+03 -0.16732E+00 -0.60124E+01 208 0.301E+01 0.268E+00
DAV: 2 -0.109943620179E+03 -0.95346E-01 -0.17919E+00 240 0.443E+00 0.430E+00
DAV: 3 -0.109910635086E+03 0.32985E-01 -0.18621E-01 236 0.135E+00 0.126E+00
DAV: 4 -0.109932367029E+03 -0.21732E-01 -0.27429E-02 272 0.603E-01 0.151E+00
DAV: 5 -0.109943062350E+03 -0.10695E-01 -0.69159E-02 232 0.767E-01 0.214E+00
DAV: 6 -0.109932689915E+03 0.10372E-01 -0.19178E-02 244 0.436E-01 0.373E-01
DAV: 7 -0.109946030245E+03 -0.13340E-01 -0.23410E-03 252 0.182E-01 0.781E-02
DAV: 8 -0.109949131896E+03 -0.31017E-02 -0.54023E-04 244 0.791E-02 0.235E-01
DAV: 9 -0.109950729567E+03 -0.15977E-02 -0.31090E-04 232 0.532E-02 0.729E-02
DAV: 10 -0.109952138259E+03 -0.14087E-02 -0.83721E-05 220 0.277E-02 0.160E-02
DAV: 11 -0.109953147931E+03 -0.10097E-02 -0.29975E-05 208 0.183E-02 0.200E-02
DAV: 12 -0.109953498355E+03 -0.35042E-03 -0.15041E-05 208 0.113E-02 0.163E-02
DAV: 13 -0.109953496273E+03 0.20813E-05 -0.18092E-06 248 0.520E-03
6 F= -.10995350E+03 E0= -.10994938E+03 d E =-.272531E+00 mag= 1.8138
trial-energy change: -0.272531 1 .order -0.289853 -0.790967 0.211261
step: 0.4919(harm= 0.5036) dis= 0.05083 next Energy= -109.977905 (dE=-0.297E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109972920334E+03 -0.19422E-01 -0.31596E+00 252 0.684E+00 0.515E-01
DAV: 2 -0.109976090525E+03 -0.31702E-02 -0.73035E-02 228 0.917E-01 0.582E-01
DAV: 3 -0.109976933611E+03 -0.84309E-03 -0.50823E-03 236 0.238E-01 0.265E-01
DAV: 4 -0.109977038044E+03 -0.10443E-03 -0.27130E-03 260 0.172E-01 0.802E-01
DAV: 5 -0.109975291836E+03 0.17462E-02 -0.26718E-03 224 0.156E-01 0.120E-01
DAV: 6 -0.109978268513E+03 -0.29767E-02 -0.93761E-04 236 0.105E-01 0.753E-02
DAV: 7 -0.109978941973E+03 -0.67346E-03 -0.12521E-04 256 0.402E-02 0.302E-02
DAV: 8 -0.109979201091E+03 -0.25912E-03 -0.33448E-05 248 0.188E-02 0.189E-02
DAV: 9 -0.109979380221E+03 -0.17913E-03 -0.12010E-05 204 0.118E-02 0.116E-02
DAV: 10 -0.109979451143E+03 -0.70922E-04 -0.24265E-05 172 0.724E-03 0.156E-02
DAV: 11 -0.109979442856E+03 0.82873E-05 -0.20241E-06 240 0.426E-03
7 F= -.10997944E+03 E0= -.10997603E+03 d E =-.298477E+00 mag= 1.8157
curvature: -0.30 expect dE=-0.227E+00 dE for cont linesearch -0.451E-05
trial: gam= 0.60771 g(F)= 0.754E+00 g(S)= 0.000E+00 ort = 0.473E-02 (trialstep = 0.609E+00)
search vector abs. value= 0.131E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110069640304E+03 -0.90189E-01 -0.52151E+01 208 0.270E+01 0.233E+00
DAV: 2 -0.110112379265E+03 -0.42739E-01 -0.12392E+00 248 0.383E+00 0.199E+00
DAV: 3 -0.110132241473E+03 -0.19862E-01 -0.10376E-01 220 0.106E+00 0.102E+00
DAV: 4 -0.110159628339E+03 -0.27387E-01 -0.58764E-02 252 0.745E-01 0.408E+00
DAV: 5 -0.110105892793E+03 0.53736E-01 -0.28171E-02 248 0.524E-01 0.837E-01
DAV: 6 -0.110124779951E+03 -0.18887E-01 -0.92053E-03 232 0.392E-01 0.215E-01
DAV: 7 -0.110134389454E+03 -0.96095E-02 -0.23072E-03 228 0.183E-01 0.273E-01
DAV: 8 -0.110135548816E+03 -0.11594E-02 -0.54653E-04 220 0.708E-02 0.804E-02
DAV: 9 -0.110136256456E+03 -0.70764E-03 -0.14104E-04 236 0.427E-02 0.754E-02
DAV: 10 -0.110136717828E+03 -0.46137E-03 -0.10061E-04 216 0.265E-02 0.594E-02
DAV: 11 -0.110136781776E+03 -0.63949E-04 -0.50637E-05 216 0.130E-02 0.446E-02
DAV: 12 -0.110136768522E+03 0.13255E-04 -0.29131E-06 272 0.638E-03 0.447E-02
DAV: 13 -0.110136763227E+03 0.52942E-05 -0.34357E-06 192 0.551E-03
8 F= -.11013676E+03 E0= -.11013258E+03 d E =-.157320E+00 mag= 1.8028
trial-energy change: -0.157320 1 .order -0.155206 -0.460677 0.150265
step: 0.4614(harm= 0.4591) dis= 0.06025 next Energy= -110.154926 (dE=-0.175E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110151426380E+03 -0.14658E-01 -0.30927E+00 208 0.665E+00 0.539E-01
DAV: 2 -0.110153746748E+03 -0.23204E-02 -0.68423E-02 252 0.895E-01 0.407E-01
DAV: 3 -0.110154562003E+03 -0.81525E-03 -0.53559E-03 224 0.251E-01 0.226E-01
DAV: 4 -0.110155291640E+03 -0.72964E-03 -0.26043E-03 232 0.162E-01 0.462E-01
DAV: 5 -0.110154294611E+03 0.99703E-03 -0.96560E-04 232 0.987E-02 0.178E-01
DAV: 6 -0.110154766568E+03 -0.47196E-03 -0.13365E-03 240 0.925E-02 0.201E-01
DAV: 7 -0.110155166458E+03 -0.39989E-03 -0.43182E-04 244 0.557E-02 0.128E-01
DAV: 8 -0.110154884347E+03 0.28211E-03 -0.32361E-05 296 0.198E-02 0.130E-01
DAV: 9 -0.110155325689E+03 -0.44134E-03 -0.66029E-04 224 0.736E-02 0.675E-02
DAV: 10 -0.110155208882E+03 0.11681E-03 -0.40968E-04 232 0.549E-02 0.782E-02
DAV: 11 -0.110155433792E+03 -0.22491E-03 -0.48299E-04 240 0.558E-02 0.357E-02
DAV: 12 -0.110155487245E+03 -0.53453E-04 -0.22909E-04 252 0.288E-02 0.234E-02
DAV: 13 -0.110155417917E+03 0.69328E-04 -0.31169E-04 252 0.255E-02 0.213E-02
DAV: 14 -0.110155543511E+03 -0.12559E-03 -0.82848E-05 240 0.164E-02 0.140E-02
DAV: 15 -0.110155506947E+03 0.36564E-04 -0.13356E-04 240 0.179E-02 0.101E-02
DAV: 16 -0.110155609085E+03 -0.10214E-03 -0.22223E-05 224 0.124E-02 0.466E-03
DAV: 17 -0.110155639790E+03 -0.30705E-04 -0.20498E-06 188 0.454E-03 0.223E-03
DAV: 18 -0.110155647866E+03 -0.80764E-05 -0.11854E-06 224 0.304E-03
9 F= -.11015565E+03 E0= -.11015151E+03 d E =-.176205E+00 mag= 1.8033
curvature: -0.40 expect dE=-0.241E+00 dE for cont linesearch -0.109E-05
trial: gam= 0.82688 g(F)= 0.606E+00 g(S)= 0.000E+00 ort = 0.189E-02 (trialstep = 0.504E+00)
search vector abs. value= 0.151E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110248318600E+03 -0.92679E-01 -0.41582E+01 208 0.250E+01 0.267E+00
DAV: 2 -0.110213799475E+03 0.34519E-01 -0.13110E+00 216 0.395E+00 0.266E+00
DAV: 3 -0.110296900391E+03 -0.83101E-01 -0.16109E-01 216 0.127E+00 0.153E+00
DAV: 4 -0.110293978523E+03 0.29219E-02 -0.46718E-02 256 0.630E-01 0.684E-01
DAV: 5 -0.110300440600E+03 -0.64621E-02 -0.64747E-03 256 0.300E-01 0.106E+00
DAV: 6 -0.110300805099E+03 -0.36450E-03 -0.16676E-02 232 0.388E-01 0.887E-01
DAV: 7 -0.110301861735E+03 -0.10566E-02 -0.70907E-03 232 0.305E-01 0.251E-01
DAV: 8 -0.110302934759E+03 -0.10730E-02 -0.15173E-03 272 0.133E-01 0.243E-01
DAV: 9 -0.110304154162E+03 -0.12194E-02 -0.41364E-04 232 0.697E-02 0.381E-02
DAV: 10 -0.110304725588E+03 -0.57143E-03 -0.25341E-04 240 0.310E-02 0.513E-02
DAV: 11 -0.110304740253E+03 -0.14665E-04 -0.27713E-05 220 0.152E-02 0.569E-02
DAV: 12 -0.110304604314E+03 0.13594E-03 -0.21151E-05 216 0.127E-02 0.599E-02
DAV: 13 -0.110304651853E+03 -0.47539E-04 -0.19276E-06 252 0.434E-03 0.585E-02
DAV: 14 -0.110304912631E+03 -0.26078E-03 -0.86060E-05 220 0.296E-02 0.202E-02
DAV: 15 -0.110304967249E+03 -0.54618E-04 -0.30986E-04 236 0.340E-02 0.169E-02
DAV: 16 -0.110305196924E+03 -0.22968E-03 -0.80311E-05 232 0.178E-02 0.116E-02
DAV: 17 -0.110305346291E+03 -0.14937E-03 -0.42598E-05 224 0.129E-02 0.759E-03
DAV: 18 -0.110305540240E+03 -0.19395E-03 -0.54758E-05 220 0.165E-02 0.657E-03
DAV: 19 -0.110305628910E+03 -0.88669E-04 -0.55296E-06 232 0.909E-03 0.270E-03
DAV: 20 -0.110305661087E+03 -0.32177E-04 -0.75438E-07 192 0.288E-03 0.180E-03
DAV: 21 -0.110305727447E+03 -0.66360E-04 -0.73915E-06 208 0.587E-03 0.164E-03
DAV: 22 -0.110305749379E+03 -0.21932E-04 -0.80379E-07 224 0.300E-03 0.115E-03
DAV: 23 -0.110305770234E+03 -0.20855E-04 -0.60475E-07 200 0.214E-03 0.904E-04
DAV: 24 -0.110305785546E+03 -0.15312E-04 -0.47816E-07 220 0.164E-03 0.319E-04
DAV: 25 -0.110305790237E+03 -0.46911E-05 -0.17543E-07 224 0.110E-03
10 F= -.11030579E+03 E0= -.11030163E+03 d E =-.150142E+00 mag= 1.7962
trial-energy change: -0.150142 1 .order -0.151699 -0.306580 0.003182
step: 0.4990(harm= 0.4992) dis= 0.04025 next Energy= -110.305807 (dE=-0.150E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110305805670E+03 -0.20124E-04 -0.46811E-03 248 0.265E-01 0.249E-02
DAV: 2 -0.110305802365E+03 0.33051E-05 -0.12850E-04 260 0.389E-02 0.322E-02
DAV: 3 -0.110305808732E+03 -0.63675E-05 -0.14617E-05 240 0.121E-02
11 F= -.11030581E+03 E0= -.11030157E+03 d E =-.150161E+00 mag= 1.7962
curvature: -0.62 expect dE=-0.191E+00 dE for cont linesearch -0.409E-07
trial: gam= 0.53175 g(F)= 0.309E+00 g(S)= 0.000E+00 ort =-0.316E-03 (trialstep = 0.503E+00)
search vector abs. value= 0.734E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110402821288E+03 -0.97019E-01 -0.11772E+01 208 0.134E+01 0.146E+00
DAV: 2 -0.110373611117E+03 0.29210E-01 -0.33161E-01 224 0.203E+00 0.172E+00
DAV: 3 -0.110403750727E+03 -0.30140E-01 -0.45279E-02 220 0.717E-01 0.940E-01
DAV: 4 -0.110414262272E+03 -0.10512E-01 -0.32419E-02 248 0.531E-01 0.204E+00
DAV: 5 -0.110397559879E+03 0.16702E-01 -0.16501E-02 224 0.393E-01 0.264E-01
DAV: 6 -0.110408458959E+03 -0.10899E-01 -0.26264E-03 216 0.206E-01 0.919E-02
DAV: 7 -0.110409921169E+03 -0.14622E-02 -0.48731E-04 244 0.826E-02 0.846E-02
DAV: 8 -0.110410115980E+03 -0.19481E-03 -0.10257E-04 240 0.360E-02 0.240E-02
DAV: 9 -0.110410413051E+03 -0.29707E-03 -0.43040E-05 248 0.189E-02 0.312E-02
DAV: 10 -0.110410543952E+03 -0.13090E-03 -0.90256E-06 208 0.912E-03 0.246E-02
DAV: 11 -0.110410766192E+03 -0.22224E-03 -0.18529E-05 212 0.124E-02 0.173E-02
DAV: 12 -0.110411198264E+03 -0.43207E-03 -0.40648E-05 228 0.194E-02 0.113E-02
DAV: 13 -0.110411178441E+03 0.19824E-04 -0.31036E-05 212 0.115E-02 0.121E-02
DAV: 14 -0.110411184249E+03 -0.58082E-05 -0.41939E-06 232 0.606E-03
12 F= -.11041118E+03 E0= -.11040587E+03 d E =-.105376E+00 mag= 1.7823
trial-energy change: -0.105376 1 .order -0.106147 -0.155215 -0.057078
step: 0.8203(harm= 0.7960) dis= 0.04475 next Energy= -110.428972 (dE=-0.123E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110424168110E+03 -0.12990E-01 -0.46699E+00 208 0.846E+00 0.908E-01
DAV: 2 -0.110412035476E+03 0.12133E-01 -0.12988E-01 240 0.127E+00 0.114E+00
DAV: 3 -0.110422967843E+03 -0.10932E-01 -0.19087E-02 224 0.457E-01 0.496E-01
DAV: 4 -0.110429078226E+03 -0.61104E-02 -0.12563E-02 236 0.349E-01 0.136E+00
DAV: 5 -0.110419437393E+03 0.96408E-02 -0.71469E-03 232 0.257E-01 0.169E-01
DAV: 6 -0.110425750995E+03 -0.63136E-02 -0.11053E-03 212 0.135E-01 0.776E-02
DAV: 7 -0.110426572913E+03 -0.82192E-03 -0.20915E-04 236 0.530E-02 0.282E-02
DAV: 8 -0.110426757315E+03 -0.18440E-03 -0.43654E-05 240 0.219E-02 0.223E-02
DAV: 9 -0.110426895531E+03 -0.13822E-03 -0.17680E-05 216 0.102E-02 0.223E-02
DAV: 10 -0.110426911173E+03 -0.15642E-04 -0.15580E-06 256 0.449E-03 0.215E-02
DAV: 11 -0.110427115492E+03 -0.20432E-03 -0.32813E-05 228 0.162E-02 0.155E-02
DAV: 12 -0.110427401780E+03 -0.28629E-03 -0.35163E-05 236 0.160E-02 0.123E-02
DAV: 13 -0.110427468408E+03 -0.66627E-04 -0.30513E-05 232 0.150E-02 0.989E-03
DAV: 14 -0.110427490764E+03 -0.22356E-04 -0.54305E-06 240 0.717E-03 0.584E-03
DAV: 15 -0.110427567505E+03 -0.76741E-04 -0.55951E-06 192 0.624E-03 0.296E-03
DAV: 16 -0.110427720107E+03 -0.15260E-03 -0.35921E-06 188 0.528E-03 0.233E-03
DAV: 17 -0.110427838780E+03 -0.11867E-03 -0.30021E-06 212 0.471E-03 0.146E-03
DAV: 18 -0.110427908458E+03 -0.69678E-04 -0.14158E-06 200 0.324E-03 0.101E-03
DAV: 19 -0.110427962039E+03 -0.53581E-04 -0.11029E-06 216 0.261E-03 0.511E-04
DAV: 20 -0.110427990480E+03 -0.28441E-04 -0.45144E-07 216 0.157E-03 0.436E-04
DAV: 21 -0.110428008439E+03 -0.17959E-04 -0.23162E-07 200 0.105E-03 0.279E-04
DAV: 22 -0.110428025390E+03 -0.16951E-04 -0.18475E-07 196 0.985E-04 0.236E-04
DAV: 23 -0.110428037113E+03 -0.11724E-04 -0.10009E-07 208 0.659E-04 0.159E-04
DAV: 24 -0.110428044470E+03 -0.73566E-05 -0.45691E-08 200 0.460E-04
13 F= -.11042804E+03 E0= -.11042208E+03 d E =-.122236E+00 mag= 1.7669
curvature: -0.94 expect dE=-0.261E+00 dE for cont linesearch -0.143E-03
trial: gam= 0.91637 g(F)= 0.278E+00 g(S)= 0.000E+00 ort =-0.105E-01 (trialstep = 0.476E+00)
search vector abs. value= 0.875E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110514691646E+03 -0.86655E-01 -0.11537E+01 208 0.133E+01 0.943E-01
DAV: 2 -0.110520703062E+03 -0.60114E-02 -0.21444E-01 240 0.161E+00 0.568E-01
DAV: 3 -0.110515775608E+03 0.49275E-02 -0.85542E-03 272 0.376E-01 0.822E-01
DAV: 4 -0.110517899658E+03 -0.21241E-02 -0.49494E-03 240 0.227E-01 0.408E-01
DAV: 5 -0.110523841387E+03 -0.59417E-02 -0.91326E-03 240 0.288E-01 0.104E+00
DAV: 6 -0.110519254419E+03 0.45870E-02 -0.54790E-03 232 0.221E-01 0.364E-01
DAV: 7 -0.110524219601E+03 -0.49652E-02 -0.69040E-04 224 0.968E-02 0.145E-01
DAV: 8 -0.110524817070E+03 -0.59747E-03 -0.45917E-04 248 0.375E-02 0.636E-02
DAV: 9 -0.110525100281E+03 -0.28321E-03 -0.41623E-05 248 0.189E-02 0.668E-02
DAV: 10 -0.110525015487E+03 0.84794E-04 -0.33053E-06 248 0.705E-03 0.673E-02
DAV: 11 -0.110525206923E+03 -0.19144E-03 -0.77531E-05 208 0.246E-02 0.339E-02
DAV: 12 -0.110525581230E+03 -0.37431E-03 -0.25263E-04 220 0.344E-02 0.188E-02
DAV: 13 -0.110525897503E+03 -0.31627E-03 -0.72314E-05 240 0.185E-02 0.152E-02
DAV: 14 -0.110526082864E+03 -0.18536E-03 -0.99332E-06 208 0.878E-03 0.627E-03
DAV: 15 -0.110526264500E+03 -0.18164E-03 -0.50970E-06 184 0.669E-03 0.340E-03
DAV: 16 -0.110526351858E+03 -0.87358E-04 -0.29944E-06 216 0.468E-03 0.167E-03
DAV: 17 -0.110526422245E+03 -0.70387E-04 -0.14583E-06 200 0.307E-03 0.151E-03
DAV: 18 -0.110526525132E+03 -0.10289E-03 -0.28720E-06 200 0.370E-03 0.832E-04
DAV: 19 -0.110526561850E+03 -0.36717E-04 -0.87760E-07 224 0.227E-03 0.514E-04
DAV: 20 -0.110526585777E+03 -0.23928E-04 -0.41863E-07 184 0.150E-03 0.371E-04
DAV: 21 -0.110526604844E+03 -0.19067E-04 -0.24994E-07 224 0.107E-03 0.212E-04
DAV: 22 -0.110526616149E+03 -0.11305E-04 -0.10159E-07 208 0.673E-04 0.231E-04
DAV: 23 -0.110526627261E+03 -0.11112E-04 -0.78993E-08 200 0.583E-04 0.126E-04
DAV: 24 -0.110526635197E+03 -0.79365E-05 -0.52415E-08 204 0.453E-04
14 F= -.11052664E+03 E0= -.11052006E+03 d E =-.985907E-01 mag= 1.7491
trial-energy change: -0.098591 1 .order -0.098790 -0.127428 -0.070152
step: 1.0580(harm= 1.0580) dis= 0.05988 next Energy= -110.569796 (dE=-0.142E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110553853371E+03 -0.27226E-01 -0.17252E+01 208 0.162E+01 0.116E+00
DAV: 2 -0.110564103097E+03 -0.10250E-01 -0.31933E-01 248 0.197E+00 0.696E-01
DAV: 3 -0.110557493200E+03 0.66099E-02 -0.12976E-02 280 0.455E-01 0.107E+00
DAV: 4 -0.110559933641E+03 -0.24404E-02 -0.73462E-03 236 0.272E-01 0.561E-01
DAV: 5 -0.110569698407E+03 -0.97648E-02 -0.16158E-02 248 0.369E-01 0.154E+00
DAV: 6 -0.110559930024E+03 0.97684E-02 -0.91230E-03 224 0.285E-01 0.455E-01
DAV: 7 -0.110568713665E+03 -0.87836E-02 -0.10560E-03 224 0.125E-01 0.230E-01
DAV: 8 -0.110569375675E+03 -0.66201E-03 -0.71628E-04 240 0.560E-02 0.762E-02
DAV: 9 -0.110570104194E+03 -0.72852E-03 -0.25446E-04 216 0.337E-02 0.818E-02
DAV: 10 -0.110569957984E+03 0.14621E-03 -0.13038E-05 272 0.123E-02 0.806E-02
DAV: 11 -0.110569716467E+03 0.24152E-03 -0.29349E-05 224 0.129E-02 0.826E-02
DAV: 12 -0.110569695198E+03 0.21270E-04 -0.17114E-03 200 0.788E-02 0.492E-02
DAV: 13 -0.110570373246E+03 -0.67805E-03 -0.22020E-04 200 0.346E-02 0.167E-02
DAV: 14 -0.110570705543E+03 -0.33230E-03 -0.24979E-04 228 0.325E-02 0.182E-02
DAV: 15 -0.110571109509E+03 -0.40397E-03 -0.91424E-05 252 0.244E-02 0.456E-03
DAV: 16 -0.110571252619E+03 -0.14311E-03 -0.10056E-05 192 0.813E-03 0.443E-03
DAV: 17 -0.110571443324E+03 -0.19070E-03 -0.50492E-06 192 0.611E-03 0.270E-03
DAV: 18 -0.110571568406E+03 -0.12508E-03 -0.32941E-06 216 0.456E-03 0.116E-03
DAV: 19 -0.110571680924E+03 -0.11252E-03 -0.49390E-06 192 0.559E-03 0.208E-03
DAV: 20 -0.110571728237E+03 -0.47313E-04 -0.11872E-06 224 0.309E-03 0.717E-04
DAV: 21 -0.110571763962E+03 -0.35724E-04 -0.86933E-07 184 0.253E-03 0.552E-04
DAV: 22 -0.110571792606E+03 -0.28644E-04 -0.49963E-07 216 0.162E-03 0.471E-04
DAV: 23 -0.110571807428E+03 -0.14822E-04 -0.20022E-07 208 0.123E-03 0.253E-04
DAV: 24 -0.110571824492E+03 -0.17065E-04 -0.17676E-07 188 0.998E-04 0.235E-04
DAV: 25 -0.110571830591E+03 -0.60987E-05 -0.64485E-08 232 0.629E-04
15 F= -.11057183E+03 E0= -.11056456E+03 d E =-.143786E+00 mag= 1.7282
curvature: -1.73 expect dE=-0.656E+00 dE for cont linesearch -0.179E-03
trial: gam= 1.23985 g(F)= 0.380E+00 g(S)= 0.000E+00 ort = 0.952E-02 (trialstep = 0.296E+00)
search vector abs. value= 0.175E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110649531567E+03 -0.77707E-01 -0.92475E+00 212 0.114E+01 0.855E-01
DAV: 2 -0.110661836028E+03 -0.12304E-01 -0.18996E-01 264 0.144E+00 0.519E-01
DAV: 3 -0.110659892682E+03 0.19433E-02 -0.68306E-03 244 0.352E-01 0.321E-01
DAV: 4 -0.110659718464E+03 0.17422E-03 -0.46614E-03 256 0.263E-01 0.199E-01
DAV: 5 -0.110660463759E+03 -0.74529E-03 -0.31410E-03 256 0.177E-01 0.887E-01
DAV: 6 -0.110657406834E+03 0.30569E-02 -0.25718E-03 232 0.151E-01 0.218E-01
DAV: 7 -0.110659687686E+03 -0.22809E-02 -0.71446E-04 264 0.794E-02 0.957E-02
DAV: 8 -0.110660545479E+03 -0.85779E-03 -0.15997E-04 248 0.503E-02 0.558E-02
DAV: 9 -0.110660604850E+03 -0.59371E-04 -0.13285E-04 272 0.242E-02 0.354E-02
DAV: 10 -0.110660635052E+03 -0.30202E-04 -0.39681E-05 228 0.138E-02 0.355E-02
DAV: 11 -0.110660612906E+03 0.22146E-04 -0.31200E-06 248 0.604E-03 0.348E-02
DAV: 12 -0.110660569062E+03 0.43844E-04 -0.31105E-06 172 0.456E-03 0.360E-02
DAV: 13 -0.110660660331E+03 -0.91269E-04 -0.11460E-04 208 0.211E-02 0.186E-02
DAV: 14 -0.110660692707E+03 -0.32376E-04 -0.86947E-05 216 0.196E-02 0.708E-03
DAV: 15 -0.110660713431E+03 -0.20723E-04 -0.72949E-05 240 0.151E-02 0.674E-03
DAV: 16 -0.110660807726E+03 -0.94296E-04 -0.51956E-06 204 0.881E-03 0.252E-03
DAV: 17 -0.110660828307E+03 -0.20581E-04 -0.30671E-06 208 0.518E-03 0.135E-03
DAV: 18 -0.110660845107E+03 -0.16799E-04 -0.85258E-07 216 0.289E-03 0.979E-04
DAV: 19 -0.110660864872E+03 -0.19765E-04 -0.74726E-07 208 0.240E-03 0.108E-03
DAV: 20 -0.110660878708E+03 -0.13836E-04 -0.59500E-07 216 0.209E-03 0.411E-04
DAV: 21 -0.110660886188E+03 -0.74801E-05 -0.25726E-07 200 0.129E-03
16 F= -.11066089E+03 E0= -.11065399E+03 d E =-.890556E-01 mag= 1.7322
trial-energy change: -0.089056 1 .order -0.089340 -0.116061 -0.062620
step: 0.6703(harm= 0.6433) dis= 0.05665 next Energy= -110.699860 (dE=-0.128E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110681016318E+03 -0.20138E-01 -0.14727E+01 212 0.144E+01 0.107E+00
DAV: 2 -0.110700724381E+03 -0.19708E-01 -0.30318E-01 272 0.182E+00 0.658E-01
DAV: 3 -0.110697653223E+03 0.30712E-02 -0.10513E-02 256 0.434E-01 0.404E-01
DAV: 4 -0.110698629363E+03 -0.97614E-03 -0.86831E-03 236 0.356E-01 0.605E-01
DAV: 5 -0.110697530649E+03 0.10987E-02 -0.15715E-03 232 0.152E-01 0.426E-01
DAV: 6 -0.110696526847E+03 0.10038E-02 -0.22563E-03 252 0.150E-01 0.365E-01
DAV: 7 -0.110698159408E+03 -0.16326E-02 -0.80223E-04 232 0.963E-02 0.127E-01
DAV: 8 -0.110698273660E+03 -0.11425E-03 -0.66761E-04 244 0.766E-02 0.598E-02
DAV: 9 -0.110698704847E+03 -0.43119E-03 -0.46815E-04 240 0.399E-02 0.860E-02
DAV: 10 -0.110698798994E+03 -0.94147E-04 -0.57216E-04 204 0.441E-02 0.741E-02
DAV: 11 -0.110698804256E+03 -0.52624E-05 -0.39293E-04 224 0.366E-02 0.463E-02
DAV: 12 -0.110698417413E+03 0.38684E-03 -0.93270E-04 228 0.497E-02 0.278E-02
DAV: 13 -0.110698920449E+03 -0.50304E-03 -0.10259E-04 228 0.249E-02 0.164E-02
DAV: 14 -0.110699033903E+03 -0.11345E-03 -0.26799E-05 220 0.136E-02 0.635E-03
DAV: 15 -0.110699102006E+03 -0.68103E-04 -0.71556E-06 204 0.809E-03 0.330E-03
DAV: 16 -0.110699148163E+03 -0.46157E-04 -0.21240E-06 196 0.558E-03 0.248E-03
DAV: 17 -0.110699183494E+03 -0.35330E-04 -0.13048E-06 208 0.359E-03 0.189E-03
DAV: 18 -0.110699210306E+03 -0.26812E-04 -0.79821E-07 200 0.244E-03 0.115E-03
DAV: 19 -0.110699236668E+03 -0.26363E-04 -0.99965E-07 200 0.237E-03 0.123E-03
DAV: 20 -0.110699248860E+03 -0.12192E-04 -0.45353E-07 216 0.190E-03 0.521E-04
DAV: 21 -0.110699262139E+03 -0.13279E-04 -0.52180E-07 200 0.185E-03 0.473E-04
DAV: 22 -0.110699268804E+03 -0.66647E-05 -0.23597E-07 224 0.124E-03
17 F= -.11069927E+03 E0= -.11069298E+03 d E =-.127438E+00 mag= 1.7386
curvature: -1.43 expect dE=-0.666E+00 dE for cont linesearch -0.121E-04
trial: gam= 1.30905 g(F)= 0.467E+00 g(S)= 0.000E+00 ort =-0.386E-02 (trialstep = 0.188E+00)
search vector abs. value= 0.345E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110763981534E+03 -0.64719E-01 -0.65982E+00 208 0.982E+00 0.719E-01
DAV: 2 -0.110770089344E+03 -0.61078E-02 -0.12547E-01 244 0.123E+00 0.456E-01
DAV: 3 -0.110768875597E+03 0.12137E-02 -0.64192E-03 272 0.342E-01 0.266E-01
DAV: 4 -0.110769238612E+03 -0.36301E-03 -0.38240E-03 252 0.241E-01 0.201E-01
DAV: 5 -0.110769485349E+03 -0.24674E-03 -0.21162E-03 240 0.154E-01 0.573E-01
DAV: 6 -0.110768471193E+03 0.10142E-02 -0.16245E-03 232 0.123E-01 0.140E-01
DAV: 7 -0.110769542078E+03 -0.10709E-02 -0.36774E-04 280 0.588E-02 0.852E-02
DAV: 8 -0.110770045084E+03 -0.50301E-03 -0.10933E-04 240 0.381E-02 0.449E-02
DAV: 9 -0.110770211987E+03 -0.16690E-03 -0.59813E-05 256 0.297E-02 0.156E-02
DAV: 10 -0.110770284347E+03 -0.72360E-04 -0.68167E-05 264 0.149E-02 0.280E-02
DAV: 11 -0.110770264510E+03 0.19837E-04 -0.30063E-05 208 0.126E-02 0.250E-02
DAV: 12 -0.110770254507E+03 0.10003E-04 -0.38113E-06 224 0.561E-03 0.238E-02
DAV: 13 -0.110770264689E+03 -0.10182E-04 -0.44727E-05 204 0.136E-02 0.195E-02
DAV: 14 -0.110770284141E+03 -0.19451E-04 -0.58428E-05 224 0.140E-02 0.868E-03
DAV: 15 -0.110770343504E+03 -0.59363E-04 -0.12399E-05 224 0.100E-02 0.371E-03
DAV: 16 -0.110770399035E+03 -0.55531E-04 -0.58552E-06 212 0.674E-03 0.226E-03
DAV: 17 -0.110770426597E+03 -0.27562E-04 -0.17393E-06 224 0.401E-03 0.160E-03
DAV: 18 -0.110770463745E+03 -0.37148E-04 -0.15636E-06 188 0.348E-03 0.988E-04
DAV: 19 -0.110770494240E+03 -0.30495E-04 -0.10613E-06 224 0.277E-03 0.691E-04
DAV: 20 -0.110770511598E+03 -0.17358E-04 -0.36513E-07 224 0.178E-03 0.343E-04
DAV: 21 -0.110770526902E+03 -0.15304E-04 -0.29163E-07 224 0.136E-03 0.346E-04
DAV: 22 -0.110770534021E+03 -0.71199E-05 -0.10489E-07 232 0.823E-04
18 F= -.11077053E+03 E0= -.11076462E+03 d E =-.712652E-01 mag= 1.7447
trial-energy change: -0.071265 1 .order -0.071198 -0.086748 -0.055648
step: 0.5240(harm= 0.5240) dis= 0.06453 next Energy= -110.820252 (dE=-0.121E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110797856321E+03 -0.27329E-01 -0.21125E+01 208 0.176E+01 0.128E+00
DAV: 2 -0.110818827000E+03 -0.20971E-01 -0.40086E-01 244 0.221E+00 0.804E-01
DAV: 3 -0.110814576924E+03 0.42501E-02 -0.19420E-02 272 0.595E-01 0.450E-01
DAV: 4 -0.110816060917E+03 -0.14840E-02 -0.12975E-02 240 0.443E-01 0.505E-01
DAV: 5 -0.110815452979E+03 0.60794E-03 -0.29491E-03 232 0.199E-01 0.178E-01
DAV: 6 -0.110816761761E+03 -0.13088E-02 -0.12432E-03 240 0.133E-01 0.311E-01
DAV: 7 -0.110817049208E+03 -0.28745E-03 -0.82030E-04 244 0.936E-02 0.170E-01
DAV: 8 -0.110817857011E+03 -0.80780E-03 -0.35386E-04 244 0.649E-02 0.680E-02
DAV: 9 -0.110818348307E+03 -0.49130E-03 -0.19972E-04 240 0.486E-02 0.712E-02
DAV: 10 -0.110818460648E+03 -0.11234E-03 -0.30681E-04 248 0.281E-02 0.557E-02
DAV: 11 -0.110818439353E+03 0.21294E-04 -0.10475E-04 220 0.223E-02 0.475E-02
DAV: 12 -0.110818417572E+03 0.21781E-04 -0.15999E-05 256 0.949E-03 0.445E-02
DAV: 13 -0.110818419086E+03 -0.15136E-05 -0.29309E-04 220 0.312E-02 0.332E-02
DAV: 14 -0.110818537998E+03 -0.11891E-03 -0.12444E-04 228 0.223E-02 0.120E-02
DAV: 15 -0.110818693328E+03 -0.15533E-03 -0.21872E-05 208 0.145E-02 0.594E-03
DAV: 16 -0.110818816591E+03 -0.12326E-03 -0.49160E-06 200 0.777E-03 0.332E-03
DAV: 17 -0.110818894186E+03 -0.77595E-04 -0.17013E-06 216 0.465E-03 0.238E-03
DAV: 18 -0.110818992080E+03 -0.97894E-04 -0.31332E-06 200 0.506E-03 0.145E-03
DAV: 19 -0.110819057129E+03 -0.65049E-04 -0.27439E-06 200 0.479E-03 0.998E-04
DAV: 20 -0.110819091187E+03 -0.34058E-04 -0.11507E-06 216 0.325E-03 0.820E-04
DAV: 21 -0.110819112935E+03 -0.21748E-04 -0.62135E-07 216 0.203E-03 0.876E-04
DAV: 22 -0.110819131049E+03 -0.18114E-04 -0.46404E-07 224 0.182E-03 0.373E-04
DAV: 23 -0.110819145871E+03 -0.14823E-04 -0.25769E-07 216 0.121E-03 0.299E-04
DAV: 24 -0.110819152163E+03 -0.62919E-05 -0.91188E-08 224 0.740E-04
19 F= -.11081915E+03 E0= -.11081403E+03 d E =-.119883E+00 mag= 1.7560
curvature: -1.96 expect dE=-0.762E+00 dE for cont linesearch -0.572E-04
trial: gam= 0.80909 g(F)= 0.389E+00 g(S)= 0.000E+00 ort =-0.100E-01 (trialstep = 0.255E+00)
search vector abs. value= 0.263E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110893803301E+03 -0.74657E-01 -0.74097E+00 208 0.101E+01 0.890E-01
DAV: 2 -0.110896135662E+03 -0.23324E-02 -0.14369E-01 260 0.134E+00 0.104E+00
DAV: 3 -0.110896465831E+03 -0.33017E-03 -0.17001E-02 248 0.436E-01 0.412E-01
DAV: 4 -0.110898170684E+03 -0.17049E-02 -0.65042E-03 260 0.321E-01 0.684E-01
DAV: 5 -0.110896919903E+03 0.12508E-02 -0.84782E-03 248 0.282E-01 0.736E-01
DAV: 6 -0.110896451842E+03 0.46806E-03 -0.30806E-03 248 0.192E-01 0.129E-01
DAV: 7 -0.110898504697E+03 -0.20529E-02 -0.54763E-04 232 0.898E-02 0.628E-02
DAV: 8 -0.110898648183E+03 -0.14349E-03 -0.17158E-04 256 0.404E-02 0.686E-02
DAV: 9 -0.110898732329E+03 -0.84146E-04 -0.28966E-04 224 0.251E-02 0.578E-02
DAV: 10 -0.110898774199E+03 -0.41870E-04 -0.63918E-05 216 0.197E-02 0.525E-02
DAV: 11 -0.110898808158E+03 -0.33959E-04 -0.10148E-04 248 0.191E-02 0.416E-02
DAV: 12 -0.110898819052E+03 -0.10894E-04 -0.20675E-04 220 0.343E-02 0.196E-02
DAV: 13 -0.110898906607E+03 -0.87555E-04 -0.66679E-05 240 0.205E-02 0.783E-03
DAV: 14 -0.110898959598E+03 -0.52991E-04 -0.24304E-05 228 0.130E-02 0.625E-03
DAV: 15 -0.110899016287E+03 -0.56688E-04 -0.32798E-06 208 0.738E-03 0.261E-03
DAV: 16 -0.110899054331E+03 -0.38044E-04 -0.11704E-06 212 0.356E-03 0.248E-03
DAV: 17 -0.110899085255E+03 -0.30924E-04 -0.14428E-06 208 0.348E-03 0.879E-04
DAV: 18 -0.110899111434E+03 -0.26179E-04 -0.83058E-07 208 0.250E-03 0.656E-04
DAV: 19 -0.110899134107E+03 -0.22673E-04 -0.95150E-07 208 0.244E-03 0.605E-04
DAV: 20 -0.110899145583E+03 -0.11477E-04 -0.46353E-07 224 0.170E-03 0.544E-04
DAV: 21 -0.110899152956E+03 -0.73723E-05 -0.22448E-07 208 0.112E-03
20 F= -.11089915E+03 E0= -.11089383E+03 d E =-.800008E-01 mag= 1.7593
trial-energy change: -0.080001 1 .order -0.079978 -0.097160 -0.062796
step: 0.7213(harm= 0.7213) dis= 0.08228 next Energy= -110.956505 (dE=-0.137E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110937671470E+03 -0.38526E-01 -0.24707E+01 208 0.185E+01 0.163E+00
DAV: 2 -0.110949875140E+03 -0.12204E-01 -0.48385E-01 256 0.244E+00 0.176E+00
DAV: 3 -0.110950634434E+03 -0.75929E-03 -0.55319E-02 240 0.793E-01 0.756E-01
DAV: 4 -0.110953754285E+03 -0.31199E-02 -0.16597E-02 272 0.536E-01 0.895E-01
DAV: 5 -0.110954614104E+03 -0.85982E-03 -0.23649E-02 256 0.480E-01 0.159E+00
DAV: 6 -0.110946989275E+03 0.76248E-02 -0.11968E-02 248 0.355E-01 0.309E-01
DAV: 7 -0.110954505214E+03 -0.75159E-02 -0.15354E-03 240 0.156E-01 0.793E-02
DAV: 8 -0.110954794944E+03 -0.28973E-03 -0.44905E-04 248 0.530E-02 0.109E-01
DAV: 9 -0.110954951021E+03 -0.15608E-03 -0.40364E-04 236 0.354E-02 0.796E-02
DAV: 10 -0.110954953817E+03 -0.27958E-05 -0.45002E-05 256 0.180E-02
21 F= -.11095495E+03 E0= -.11094928E+03 d E =-.135802E+00 mag= 1.7637
curvature: -2.49 expect dE=-0.799E+00 dE for cont linesearch -0.240E-04
trial: gam= 0.80454 g(F)= 0.320E+00 g(S)= 0.000E+00 ort =-0.503E-02 (trialstep = 0.348E+00)
search vector abs. value= 0.202E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111026827378E+03 -0.71876E-01 -0.11346E+01 208 0.133E+01 0.993E-01
DAV: 2 -0.111035858973E+03 -0.90316E-02 -0.21980E-01 244 0.168E+00 0.751E-01
DAV: 3 -0.111035124117E+03 0.73486E-03 -0.15646E-02 252 0.426E-01 0.531E-01
DAV: 4 -0.111036264205E+03 -0.11401E-02 -0.11142E-02 264 0.299E-01 0.776E-01
DAV: 5 -0.111033407959E+03 0.28562E-02 -0.32838E-03 236 0.177E-01 0.438E-01
DAV: 6 -0.111036033694E+03 -0.26257E-02 -0.64724E-03 244 0.175E-01 0.410E-01
DAV: 7 -0.111034420665E+03 0.16130E-02 -0.84786E-03 224 0.223E-01 0.319E-01
DAV: 8 -0.111033298178E+03 0.11225E-02 -0.47696E-03 252 0.197E-01 0.338E-01
DAV: 9 -0.111036862419E+03 -0.35642E-02 -0.95993E-03 240 0.173E-01 0.235E-01
DAV: 10 -0.111036638099E+03 0.22432E-03 -0.75481E-03 236 0.153E-01 0.110E-01
DAV: 11 -0.111036206944E+03 0.43116E-03 -0.58016E-03 248 0.117E-01 0.591E-02
DAV: 12 -0.111038161279E+03 -0.19543E-02 -0.65199E-04 256 0.492E-02 0.343E-02
DAV: 13 -0.111038810374E+03 -0.64909E-03 -0.41911E-05 228 0.188E-02 0.183E-02
DAV: 14 -0.111038988554E+03 -0.17818E-03 -0.81711E-05 248 0.212E-02 0.846E-03
DAV: 15 -0.111039135410E+03 -0.14686E-03 -0.17028E-05 228 0.131E-02 0.611E-03
DAV: 16 -0.111039184997E+03 -0.49587E-04 -0.33931E-06 232 0.576E-03 0.325E-03
DAV: 17 -0.111039250192E+03 -0.65195E-04 -0.16524E-06 192 0.408E-03 0.133E-03
DAV: 18 -0.111039298365E+03 -0.48173E-04 -0.20830E-06 216 0.436E-03 0.192E-03
DAV: 19 -0.111039321042E+03 -0.22678E-04 -0.13886E-06 224 0.369E-03 0.112E-03
DAV: 20 -0.111039339207E+03 -0.18165E-04 -0.85666E-07 212 0.264E-03 0.110E-03
DAV: 21 -0.111039357336E+03 -0.18128E-04 -0.86135E-07 212 0.242E-03 0.521E-04
DAV: 22 -0.111039366933E+03 -0.95973E-05 -0.30725E-07 224 0.140E-03
22 F= -.11103937E+03 E0= -.11103413E+03 d E =-.844131E-01 mag= 1.7637
trial-energy change: -0.084413 1 .order -0.083633 -0.110206 -0.057060
step: 0.6683(harm= 0.7223) dis= 0.06267 next Energy= -111.066176 (dE=-0.111E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111059840224E+03 -0.20483E-01 -0.95429E+00 208 0.122E+01 0.942E-01
DAV: 2 -0.111066010578E+03 -0.61704E-02 -0.19246E-01 240 0.156E+00 0.797E-01
DAV: 3 -0.111067453259E+03 -0.14427E-02 -0.17665E-02 252 0.407E-01 0.655E-01
DAV: 4 -0.111067457562E+03 -0.43036E-05 -0.11347E-02 264 0.234E-01 0.870E-01
DAV: 5 -0.111062647409E+03 0.48102E-02 -0.71592E-04 256 0.950E-02 0.776E-01
DAV: 6 -0.111060967477E+03 0.16799E-02 -0.25617E-04 288 0.337E-02 0.788E-01
DAV: 7 -0.111055615867E+03 0.53516E-02 -0.14869E-02 232 0.205E-01 0.804E-01
DAV: 8 -0.111064923519E+03 -0.93077E-02 -0.23357E-02 220 0.269E-01 0.622E-01
DAV: 9 -0.111064185022E+03 0.73850E-03 -0.18384E-02 256 0.383E-01 0.251E-01
DAV: 10 -0.111067975238E+03 -0.37902E-02 -0.65032E-03 224 0.199E-01 0.203E-01
DAV: 11 -0.111068587633E+03 -0.61239E-03 -0.85014E-04 240 0.761E-02 0.617E-02
DAV: 12 -0.111068291076E+03 0.29656E-03 -0.21371E-03 244 0.840E-02 0.440E-02
DAV: 13 -0.111069072062E+03 -0.78099E-03 -0.33340E-04 224 0.381E-02 0.223E-02
DAV: 14 -0.111069233422E+03 -0.16136E-03 -0.24731E-04 252 0.275E-02 0.144E-02
DAV: 15 -0.111069469957E+03 -0.23654E-03 -0.41612E-05 240 0.143E-02 0.746E-03
DAV: 16 -0.111069544542E+03 -0.74585E-04 -0.17543E-05 224 0.915E-03 0.348E-03
DAV: 17 -0.111069602557E+03 -0.58015E-04 -0.33716E-06 208 0.652E-03 0.164E-03
DAV: 18 -0.111069615468E+03 -0.12911E-04 -0.14189E-06 232 0.346E-03 0.113E-03
DAV: 19 -0.111069632340E+03 -0.16872E-04 -0.67880E-07 204 0.255E-03 0.138E-03
DAV: 20 -0.111069653022E+03 -0.20682E-04 -0.73641E-07 212 0.247E-03 0.731E-04
DAV: 21 -0.111069656877E+03 -0.38557E-05 -0.12753E-07 232 0.126E-03
23 F= -.11106966E+03 E0= -.11106473E+03 d E =-.114703E+00 mag= 1.7637
curvature: -2.25 expect dE=-0.501E+00 dE for cont linesearch -0.786E-03
trial: gam= 0.60725 g(F)= 0.222E+00 g(S)= 0.000E+00 ort = 0.265E-01 (trialstep = 0.412E+00)
search vector abs. value= 0.998E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111118797707E+03 -0.49145E-01 -0.10548E+01 216 0.123E+01 0.881E-01
DAV: 2 -0.111132822076E+03 -0.14024E-01 -0.23563E-01 252 0.162E+00 0.624E-01
DAV: 3 -0.111131177336E+03 0.16447E-02 -0.12719E-02 256 0.440E-01 0.440E-01
DAV: 4 -0.111131797262E+03 -0.61993E-03 -0.10119E-02 252 0.323E-01 0.626E-01
DAV: 5 -0.111129885972E+03 0.19113E-02 -0.16393E-03 240 0.143E-01 0.389E-01
DAV: 6 -0.111131054205E+03 -0.11682E-02 -0.50752E-03 268 0.137E-01 0.397E-01
DAV: 7 -0.111129382491E+03 0.16717E-02 -0.52718E-04 252 0.613E-02 0.401E-01
DAV: 8 -0.111130647669E+03 -0.12652E-02 -0.60894E-03 248 0.182E-01 0.314E-01
DAV: 9 -0.111130885668E+03 -0.23800E-03 -0.42750E-03 248 0.192E-01 0.222E-01
DAV: 10 -0.111131425570E+03 -0.53990E-03 -0.42343E-03 232 0.143E-01 0.918E-02
DAV: 11 -0.111131554647E+03 -0.12908E-03 -0.25764E-03 228 0.100E-01 0.421E-02
DAV: 12 -0.111131916853E+03 -0.36221E-03 -0.11139E-03 256 0.530E-02 0.309E-02
DAV: 13 -0.111132236118E+03 -0.31926E-03 -0.46704E-04 244 0.344E-02 0.224E-02
DAV: 14 -0.111132557851E+03 -0.32173E-03 -0.87264E-05 240 0.181E-02 0.172E-02
DAV: 15 -0.111132411661E+03 0.14619E-03 -0.45528E-04 220 0.376E-02 0.128E-02
DAV: 16 -0.111132754740E+03 -0.34308E-03 -0.27504E-05 248 0.167E-02 0.997E-03
DAV: 17 -0.111132757726E+03 -0.29868E-05 -0.28572E-05 196 0.108E-02
24 F= -.11113276E+03 E0= -.11112805E+03 d E =-.631008E-01 mag= 1.7662
trial-energy change: -0.063101 1 .order -0.062665 -0.098265 -0.027066
step: 0.5616(harm= 0.5691) dis= 0.04598 next Energy= -111.137678 (dE=-0.680E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111135781255E+03 -0.30265E-02 -0.13841E+00 216 0.443E+00 0.324E-01
DAV: 2 -0.111137563862E+03 -0.17826E-02 -0.32006E-02 260 0.594E-01 0.244E-01
DAV: 3 -0.111137322608E+03 0.24125E-03 -0.17847E-03 240 0.164E-01 0.169E-01
DAV: 4 -0.111137436986E+03 -0.11438E-03 -0.12668E-03 268 0.117E-01 0.234E-01
DAV: 5 -0.111136991305E+03 0.44568E-03 -0.39683E-04 248 0.639E-02 0.159E-01
DAV: 6 -0.111137381132E+03 -0.38983E-03 -0.75596E-04 224 0.578E-02 0.148E-01
DAV: 7 -0.111136933059E+03 0.44807E-03 -0.54562E-05 240 0.239E-02 0.150E-01
DAV: 8 -0.111137341045E+03 -0.40799E-03 -0.51165E-04 232 0.593E-02 0.874E-02
DAV: 9 -0.111136984802E+03 0.35624E-03 -0.70037E-04 260 0.811E-02 0.100E-01
DAV: 10 -0.111137369312E+03 -0.38451E-03 -0.77153E-04 248 0.624E-02 0.390E-02
DAV: 11 -0.111137463377E+03 -0.94064E-04 -0.28387E-04 248 0.358E-02 0.241E-02
DAV: 12 -0.111137449073E+03 0.14304E-04 -0.25115E-04 240 0.265E-02 0.147E-02
DAV: 13 -0.111137565500E+03 -0.11643E-03 -0.64419E-05 252 0.145E-02 0.114E-02
DAV: 14 -0.111137590795E+03 -0.25295E-04 -0.44904E-05 236 0.113E-02 0.729E-03
DAV: 15 -0.111137626797E+03 -0.36002E-04 -0.23037E-05 244 0.967E-03 0.384E-03
DAV: 16 -0.111137646509E+03 -0.19712E-04 -0.13900E-05 216 0.757E-03 0.261E-03
DAV: 17 -0.111137670587E+03 -0.24078E-04 -0.10604E-06 208 0.397E-03 0.108E-03
DAV: 18 -0.111137679524E+03 -0.89370E-05 -0.27999E-07 200 0.175E-03
25 F= -.11113768E+03 E0= -.11113305E+03 d E =-.680226E-01 mag= 1.7678
curvature: -1.19 expect dE=-0.372E+00 dE for cont linesearch -0.185E-05
trial: gam= 1.53383 g(F)= 0.313E+00 g(S)= 0.000E+00 ort =-0.124E-02 (trialstep = 0.166E+00)
search vector abs. value= 0.266E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111177217122E+03 -0.39547E-01 -0.41311E+00 212 0.783E+00 0.544E-01
DAV: 2 -0.111181659154E+03 -0.44420E-02 -0.84017E-02 260 0.986E-01 0.411E-01
DAV: 3 -0.111181376599E+03 0.28255E-03 -0.47263E-03 248 0.272E-01 0.267E-01
DAV: 4 -0.111182031484E+03 -0.65488E-03 -0.19221E-03 256 0.177E-01 0.255E-01
DAV: 5 -0.111182242809E+03 -0.21132E-03 -0.28729E-03 248 0.157E-01 0.711E-01
DAV: 6 -0.111179788425E+03 0.24544E-02 -0.22887E-03 248 0.160E-01 0.545E-02
DAV: 7 -0.111182256148E+03 -0.24677E-02 -0.23843E-04 280 0.593E-02 0.497E-02
DAV: 8 -0.111182418564E+03 -0.16242E-03 -0.29887E-05 220 0.222E-02 0.224E-02
DAV: 9 -0.111182429484E+03 -0.10920E-04 -0.52194E-06 240 0.824E-03 0.222E-02
DAV: 10 -0.111182431119E+03 -0.16354E-05 -0.94390E-07 208 0.336E-03
26 F= -.11118243E+03 E0= -.11117777E+03 d E =-.447516E-01 mag= 1.7692
trial-energy change: -0.044752 1 .order -0.044945 -0.051708 -0.038183
step: 0.6349(harm= 0.6349) dis= 0.09706 next Energy= -111.236520 (dE=-0.988E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111193538731E+03 -0.11109E-01 -0.32892E+01 208 0.221E+01 0.152E+00
DAV: 2 -0.111233364155E+03 -0.39825E-01 -0.66347E-01 248 0.278E+00 0.114E+00
DAV: 3 -0.111231574564E+03 0.17896E-02 -0.38247E-02 232 0.753E-01 0.749E-01
DAV: 4 -0.111235067144E+03 -0.34926E-02 -0.13209E-02 256 0.468E-01 0.623E-01
DAV: 5 -0.111240831718E+03 -0.57646E-02 -0.20369E-02 248 0.425E-01 0.216E+00
DAV: 6 -0.111222960430E+03 0.17871E-01 -0.16785E-02 248 0.425E-01 0.221E-01
DAV: 7 -0.111236603881E+03 -0.13643E-01 -0.14591E-03 260 0.152E-01 0.143E-01
DAV: 8 -0.111237315070E+03 -0.71119E-03 -0.25735E-04 224 0.691E-02 0.418E-02
DAV: 9 -0.111237566179E+03 -0.25111E-03 -0.69423E-05 228 0.315E-02 0.306E-02
DAV: 10 -0.111237730736E+03 -0.16456E-03 -0.62019E-05 204 0.148E-02 0.284E-02
DAV: 11 -0.111237724301E+03 0.64353E-05 -0.24747E-06 256 0.639E-03
27 F= -.11123772E+03 E0= -.11123275E+03 d E =-.100045E+00 mag= 1.7740
curvature: -2.71 expect dE=-0.617E+00 dE for cont linesearch -0.972E-04
trial: gam= 0.55909 g(F)= 0.228E+00 g(S)= 0.000E+00 ort = 0.976E-02 (trialstep = 0.260E+00)
search vector abs. value= 0.107E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111280061650E+03 -0.42331E-01 -0.42693E+00 212 0.798E+00 0.673E-01
DAV: 2 -0.111285231741E+03 -0.51701E-02 -0.98178E-02 240 0.107E+00 0.347E-01
DAV: 3 -0.111285452529E+03 -0.22079E-03 -0.40350E-03 272 0.260E-01 0.241E-01
DAV: 4 -0.111287047727E+03 -0.15952E-02 -0.51048E-03 240 0.219E-01 0.753E-01
DAV: 5 -0.111284472266E+03 0.25755E-02 -0.15461E-03 232 0.128E-01 0.419E-01
DAV: 6 -0.111284450025E+03 0.22242E-04 -0.13580E-03 260 0.104E-01 0.193E-01
DAV: 7 -0.111286709775E+03 -0.22598E-02 -0.40006E-04 248 0.745E-02 0.610E-02
DAV: 8 -0.111286908631E+03 -0.19886E-03 -0.19978E-04 232 0.290E-02 0.404E-02
DAV: 9 -0.111286963129E+03 -0.54498E-04 -0.12477E-04 216 0.183E-02 0.495E-02
DAV: 10 -0.111286963870E+03 -0.74089E-06 -0.35081E-05 216 0.126E-02
28 F= -.11128696E+03 E0= -.11128148E+03 d E =-.492396E-01 mag= 1.7699
trial-energy change: -0.049240 1 .order -0.049014 -0.060563 -0.037466
step: 0.6290(harm= 0.6813) dis= 0.06679 next Energy= -111.314228 (dE=-0.765E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111303146091E+03 -0.16183E-01 -0.86143E+00 216 0.113E+01 0.978E-01
DAV: 2 -0.111313665432E+03 -0.10519E-01 -0.19864E-01 280 0.151E+00 0.498E-01
DAV: 3 -0.111313802895E+03 -0.13746E-03 -0.82588E-03 252 0.370E-01 0.307E-01
DAV: 4 -0.111315977013E+03 -0.21741E-02 -0.63233E-03 256 0.275E-01 0.810E-01
DAV: 5 -0.111312849794E+03 0.31272E-02 -0.12114E-03 240 0.132E-01 0.506E-01
DAV: 6 -0.111312321522E+03 0.52827E-03 -0.17089E-03 256 0.125E-01 0.260E-01
DAV: 7 -0.111315480694E+03 -0.31592E-02 -0.61249E-04 228 0.928E-02 0.463E-02
DAV: 8 -0.111315846581E+03 -0.36589E-03 -0.48877E-04 256 0.375E-02 0.667E-02
DAV: 9 -0.111315894824E+03 -0.48243E-04 -0.93316E-05 236 0.201E-02 0.685E-02
DAV: 10 -0.111315885398E+03 0.94262E-05 -0.40507E-05 232 0.142E-02
29 F= -.11131589E+03 E0= -.11130974E+03 d E =-.781611E-01 mag= 1.7620
curvature: -1.54 expect dE=-0.248E+00 dE for cont linesearch -0.330E-03
trial: gam= 0.70562 g(F)= 0.161E+00 g(S)= 0.000E+00 ort = 0.151E-01 (trialstep = 0.334E+00)
search vector abs. value= 0.715E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111348626782E+03 -0.32732E-01 -0.43763E+00 208 0.798E+00 0.636E-01
DAV: 2 -0.111351286835E+03 -0.26601E-02 -0.10502E-01 240 0.111E+00 0.706E-01
DAV: 3 -0.111353279339E+03 -0.19925E-02 -0.87245E-03 216 0.305E-01 0.342E-01
DAV: 4 -0.111354992298E+03 -0.17130E-02 -0.49966E-03 248 0.210E-01 0.650E-01
DAV: 5 -0.111351712027E+03 0.32803E-02 -0.36893E-03 224 0.179E-01 0.475E-01
DAV: 6 -0.111353623977E+03 -0.19119E-02 -0.26122E-03 220 0.147E-01 0.283E-01
DAV: 7 -0.111354018941E+03 -0.39496E-03 -0.12333E-03 240 0.105E-01 0.136E-01
DAV: 8 -0.111355098455E+03 -0.10795E-02 -0.14606E-03 236 0.596E-02 0.119E-01
DAV: 9 -0.111355215277E+03 -0.11682E-03 -0.44807E-04 232 0.414E-02 0.940E-02
DAV: 10 -0.111355064451E+03 0.15083E-03 -0.12345E-03 244 0.597E-02 0.430E-02
DAV: 11 -0.111355280254E+03 -0.21580E-03 -0.44846E-04 220 0.390E-02 0.190E-02
DAV: 12 -0.111355550464E+03 -0.27021E-03 -0.87345E-05 256 0.204E-02 0.780E-03
DAV: 13 -0.111355750026E+03 -0.19956E-03 -0.53401E-06 200 0.102E-02 0.425E-03
DAV: 14 -0.111355848054E+03 -0.98028E-04 -0.34953E-06 208 0.638E-03 0.201E-03
DAV: 15 -0.111355931008E+03 -0.82954E-04 -0.15849E-06 200 0.393E-03 0.187E-03
DAV: 16 -0.111356032091E+03 -0.10108E-03 -0.33619E-06 200 0.499E-03 0.110E-03
DAV: 17 -0.111356078035E+03 -0.45943E-04 -0.11113E-06 232 0.314E-03 0.866E-04
DAV: 18 -0.111356135956E+03 -0.57921E-04 -0.17042E-06 184 0.336E-03 0.753E-04
DAV: 19 -0.111356153563E+03 -0.17607E-04 -0.62426E-07 224 0.210E-03 0.493E-04
DAV: 20 -0.111356164514E+03 -0.10951E-04 -0.20030E-07 216 0.123E-03 0.440E-04
DAV: 21 -0.111356178813E+03 -0.14299E-04 -0.19779E-07 192 0.101E-03 0.371E-04
DAV: 22 -0.111356186488E+03 -0.76747E-05 -0.70810E-08 216 0.627E-04
30 F= -.11135619E+03 E0= -.11134980E+03 d E =-.403011E-01 mag= 1.7513
trial-energy change: -0.040301 1 .order -0.038997 -0.057358 -0.020635
step: 0.4773(harm= 0.5211) dis= 0.04449 next Energy= -111.360733 (dE=-0.448E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111360374383E+03 -0.41956E-02 -0.81206E-01 208 0.344E+00 0.274E-01
DAV: 2 -0.111360723331E+03 -0.34895E-03 -0.19596E-02 256 0.481E-01 0.304E-01
DAV: 3 -0.111361085115E+03 -0.36178E-03 -0.16476E-03 240 0.131E-01 0.150E-01
DAV: 4 -0.111361360119E+03 -0.27500E-03 -0.87491E-04 248 0.850E-02 0.227E-01
DAV: 5 -0.111360851671E+03 0.50845E-03 -0.72524E-04 232 0.773E-02 0.250E-01
DAV: 6 -0.111360920625E+03 -0.68954E-04 -0.56748E-04 224 0.667E-02 0.106E-01
DAV: 7 -0.111361105708E+03 -0.18508E-03 -0.29734E-04 248 0.514E-02 0.851E-02
DAV: 8 -0.111361341938E+03 -0.23623E-03 -0.31105E-04 224 0.309E-02 0.577E-02
DAV: 9 -0.111361392193E+03 -0.50255E-04 -0.13027E-04 236 0.229E-02 0.416E-02
DAV: 10 -0.111361363010E+03 0.29183E-04 -0.23998E-04 224 0.270E-02 0.186E-02
DAV: 11 -0.111361400123E+03 -0.37113E-04 -0.11071E-04 240 0.184E-02 0.735E-03
DAV: 12 -0.111361458187E+03 -0.58064E-04 -0.17398E-05 216 0.884E-03 0.347E-03
DAV: 13 -0.111361492341E+03 -0.34154E-04 -0.16965E-06 196 0.464E-03 0.119E-03
DAV: 14 -0.111361503126E+03 -0.10786E-04 -0.23367E-07 220 0.195E-03 0.694E-04
DAV: 15 -0.111361513095E+03 -0.99688E-05 -0.19399E-07 208 0.143E-03
31 F= -.11136151E+03 E0= -.11135505E+03 d E =-.456277E-01 mag= 1.7490
curvature: -1.02 expect dE=-0.186E+00 dE for cont linesearch -0.226E-03
trial: gam= 1.10676 g(F)= 0.182E+00 g(S)= 0.000E+00 ort = 0.126E-01 (trialstep = 0.239E+00)
search vector abs. value= 0.109E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111394134607E+03 -0.32631E-01 -0.33287E+00 216 0.694E+00 0.466E-01
DAV: 2 -0.111399257826E+03 -0.51232E-02 -0.72952E-02 256 0.912E-01 0.299E-01
DAV: 3 -0.111398842056E+03 0.41577E-03 -0.28830E-03 264 0.197E-01 0.219E-01
DAV: 4 -0.111398731712E+03 0.11034E-03 -0.25791E-03 232 0.164E-01 0.269E-01
DAV: 5 -0.111398683644E+03 0.48069E-04 -0.88041E-04 232 0.886E-02 0.161E-01
DAV: 6 -0.111398696016E+03 -0.12372E-04 -0.77941E-04 264 0.886E-02 0.318E-01
DAV: 7 -0.111398354654E+03 0.34136E-03 -0.11948E-03 240 0.985E-02 0.231E-01
DAV: 8 -0.111398803258E+03 -0.44860E-03 -0.68092E-04 240 0.603E-02 0.826E-02
DAV: 9 -0.111399067483E+03 -0.26422E-03 -0.23161E-04 256 0.324E-02 0.732E-02
DAV: 10 -0.111399135242E+03 -0.67760E-04 -0.15372E-04 236 0.267E-02 0.523E-02
DAV: 11 -0.111398919646E+03 0.21560E-03 -0.84621E-04 248 0.508E-02 0.182E-02
DAV: 12 -0.111399233341E+03 -0.31369E-03 -0.46552E-05 236 0.230E-02 0.122E-02
DAV: 13 -0.111399257643E+03 -0.24302E-04 -0.36298E-05 232 0.152E-02 0.552E-03
DAV: 14 -0.111399308853E+03 -0.51210E-04 -0.21775E-06 220 0.617E-03 0.258E-03
DAV: 15 -0.111399332107E+03 -0.23254E-04 -0.12976E-06 184 0.418E-03 0.184E-03
DAV: 16 -0.111399352253E+03 -0.20146E-04 -0.69875E-07 224 0.313E-03 0.108E-03
DAV: 17 -0.111399365321E+03 -0.13068E-04 -0.52827E-07 208 0.279E-03 0.103E-03
DAV: 18 -0.111399380143E+03 -0.14822E-04 -0.60769E-07 212 0.248E-03 0.765E-04
DAV: 19 -0.111399387686E+03 -0.75436E-05 -0.25435E-07 208 0.143E-03
32 F= -.11139939E+03 E0= -.11139314E+03 d E =-.378746E-01 mag= 1.7522
trial-energy change: -0.037875 1 .order -0.037890 -0.046669 -0.029112
step: 0.6347(harm= 0.6347) dis= 0.07593 next Energy= -111.423540 (dE=-0.620E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111408654383E+03 -0.92742E-02 -0.91507E+00 216 0.115E+01 0.775E-01
DAV: 2 -0.111423146555E+03 -0.14492E-01 -0.20310E-01 264 0.152E+00 0.506E-01
DAV: 3 -0.111421962576E+03 0.11840E-02 -0.87023E-03 256 0.335E-01 0.396E-01
DAV: 4 -0.111421722440E+03 0.24014E-03 -0.67286E-03 240 0.256E-01 0.468E-01
DAV: 5 -0.111421650152E+03 0.72288E-04 -0.31268E-03 244 0.155E-01 0.345E-01
DAV: 6 -0.111421384840E+03 0.26531E-03 -0.30347E-03 256 0.157E-01 0.608E-01
DAV: 7 -0.111419899891E+03 0.14849E-02 -0.38361E-03 232 0.183E-01 0.377E-01
DAV: 8 -0.111421741302E+03 -0.18414E-02 -0.24967E-03 232 0.101E-01 0.172E-01
DAV: 9 -0.111422325768E+03 -0.58447E-03 -0.10690E-03 236 0.652E-02 0.141E-01
DAV: 10 -0.111422604466E+03 -0.27870E-03 -0.74054E-04 228 0.564E-02 0.959E-02
DAV: 11 -0.111421887082E+03 0.71738E-03 -0.30608E-03 244 0.939E-02 0.358E-02
DAV: 12 -0.111422864727E+03 -0.97764E-03 -0.16466E-04 224 0.394E-02 0.218E-02
DAV: 13 -0.111422919080E+03 -0.54353E-04 -0.11897E-04 240 0.259E-02 0.119E-02
DAV: 14 -0.111423058498E+03 -0.13942E-03 -0.65927E-06 200 0.108E-02 0.616E-03
DAV: 15 -0.111423116611E+03 -0.58113E-04 -0.43291E-06 192 0.737E-03 0.305E-03
DAV: 16 -0.111423160043E+03 -0.43432E-04 -0.22019E-06 192 0.559E-03 0.182E-03
DAV: 17 -0.111423188218E+03 -0.28174E-04 -0.13820E-06 196 0.466E-03 0.219E-03
DAV: 18 -0.111423225719E+03 -0.37501E-04 -0.16034E-06 188 0.409E-03 0.140E-03
DAV: 19 -0.111423242574E+03 -0.16855E-04 -0.57991E-07 216 0.232E-03 0.105E-03
DAV: 20 -0.111423264331E+03 -0.21758E-04 -0.10228E-06 184 0.284E-03 0.428E-04
DAV: 21 -0.111423273759E+03 -0.94280E-05 -0.38401E-07 216 0.168E-03
33 F= -.11142327E+03 E0= -.11141741E+03 d E =-.617607E-01 mag= 1.7590
curvature: -1.76 expect dE=-0.317E+00 dE for cont linesearch -0.324E-05
trial: gam= 1.06221 g(F)= 0.180E+00 g(S)= 0.000E+00 ort =-0.141E-02 (trialstep = 0.246E+00)
search vector abs. value= 0.140E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111455605954E+03 -0.32342E-01 -0.40313E+00 208 0.739E+00 0.549E-01
DAV: 2 -0.111459238879E+03 -0.36329E-02 -0.79619E-02 248 0.985E-01 0.673E-01
DAV: 3 -0.111459016290E+03 0.22259E-03 -0.65824E-03 240 0.279E-01 0.267E-01
DAV: 4 -0.111460354091E+03 -0.13378E-02 -0.23958E-03 264 0.199E-01 0.422E-01
DAV: 5 -0.111459438855E+03 0.91524E-03 -0.34678E-03 240 0.182E-01 0.574E-01
DAV: 6 -0.111458773980E+03 0.66488E-03 -0.15917E-03 224 0.130E-01 0.558E-02
DAV: 7 -0.111460413546E+03 -0.16396E-02 -0.14507E-04 264 0.440E-02 0.266E-02
DAV: 8 -0.111460467349E+03 -0.53803E-04 -0.26370E-05 216 0.134E-02 0.225E-02
DAV: 9 -0.111460461931E+03 0.54186E-05 -0.20912E-06 264 0.612E-03
34 F= -.11146046E+03 E0= -.11145468E+03 d E =-.371882E-01 mag= 1.7615
trial-energy change: -0.037188 1 .order -0.037285 -0.043885 -0.030685
step: 0.9331(harm= 0.8187) dis= 0.13442 next Energy= -111.501154 (dE=-0.779E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111454780753E+03 0.56866E-02 -0.31208E+01 208 0.205E+01 0.150E+00
DAV: 2 -0.111489559509E+03 -0.34779E-01 -0.62070E-01 264 0.272E+00 0.163E+00
DAV: 3 -0.111489886952E+03 -0.32744E-03 -0.46344E-02 232 0.742E-01 0.741E-01
DAV: 4 -0.111494705698E+03 -0.48187E-02 -0.11864E-02 268 0.447E-01 0.802E-01
DAV: 5 -0.111495430783E+03 -0.72509E-03 -0.20389E-02 240 0.446E-01 0.177E+00
DAV: 6 -0.111485635786E+03 0.97950E-02 -0.12042E-02 224 0.352E-01 0.204E-01
DAV: 7 -0.111494997658E+03 -0.93619E-02 -0.10292E-03 244 0.124E-01 0.711E-02
DAV: 8 -0.111495372550E+03 -0.37489E-03 -0.18279E-04 252 0.425E-02 0.686E-02
DAV: 9 -0.111495442739E+03 -0.70188E-04 -0.43217E-05 256 0.201E-02 0.512E-02
DAV: 10 -0.111495626172E+03 -0.18343E-03 -0.85253E-05 232 0.220E-02 0.418E-02
DAV: 11 -0.111495817467E+03 -0.19130E-03 -0.17497E-04 232 0.386E-02 0.275E-02
DAV: 12 -0.111495905035E+03 -0.87568E-04 -0.15684E-04 212 0.232E-02 0.259E-02
DAV: 13 -0.111495879739E+03 0.25296E-04 -0.48370E-05 240 0.148E-02 0.136E-02
DAV: 14 -0.111495897360E+03 -0.17622E-04 -0.41670E-05 228 0.119E-02 0.605E-03
DAV: 15 -0.111495985914E+03 -0.88553E-04 -0.22838E-05 180 0.900E-03 0.327E-03
DAV: 16 -0.111496066798E+03 -0.80884E-04 -0.19917E-06 200 0.475E-03 0.151E-03
DAV: 17 -0.111496142714E+03 -0.75916E-04 -0.17284E-06 176 0.387E-03 0.134E-03
DAV: 18 -0.111496180886E+03 -0.38172E-04 -0.89936E-07 216 0.250E-03 0.722E-04
DAV: 19 -0.111496211942E+03 -0.31056E-04 -0.82804E-07 184 0.233E-03 0.545E-04
DAV: 20 -0.111496234058E+03 -0.22115E-04 -0.62531E-07 208 0.194E-03 0.475E-04
DAV: 21 -0.111496243317E+03 -0.92598E-05 -0.19645E-07 224 0.124E-03
35 F= -.11149624E+03 E0= -.11149072E+03 d E =-.729696E-01 mag= 1.7722
curvature: -3.09 expect dE=-0.440E+00 dE for cont linesearch -0.915E-03
trial: gam= 0.77045 g(F)= 0.143E+00 g(S)= 0.000E+00 ort =-0.204E-01 (trialstep = 0.384E+00)
search vector abs. value= 0.943E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111511301914E+03 -0.15068E-01 -0.77921E+00 208 0.106E+01 0.779E-01
DAV: 2 -0.111521574053E+03 -0.10272E-01 -0.16545E-01 256 0.138E+00 0.446E-01
DAV: 3 -0.111520912625E+03 0.66143E-03 -0.53061E-03 280 0.295E-01 0.340E-01
DAV: 4 -0.111521726919E+03 -0.81429E-03 -0.75240E-03 240 0.267E-01 0.765E-01
DAV: 5 -0.111520008439E+03 0.17185E-02 -0.24911E-03 244 0.172E-01 0.521E-01
DAV: 6 -0.111519413990E+03 0.59445E-03 -0.23892E-03 216 0.139E-01 0.260E-01
DAV: 7 -0.111521997474E+03 -0.25835E-02 -0.78351E-04 212 0.106E-01 0.774E-02
DAV: 8 -0.111522276763E+03 -0.27929E-03 -0.40519E-04 232 0.411E-02 0.636E-02
DAV: 9 -0.111522328278E+03 -0.51516E-04 -0.14678E-04 212 0.285E-02 0.633E-02
DAV: 10 -0.111522318426E+03 0.98520E-05 -0.35196E-05 232 0.157E-02
36 F= -.11152232E+03 E0= -.11151647E+03 d E =-.260751E-01 mag= 1.7678
trial-energy change: -0.026075 1 .order -0.026429 -0.048663 -0.004194
step: 0.4218(harm= 0.4198) dis= 0.05039 next Energy= -111.522527 (dE=-0.263E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111522339803E+03 -0.11525E-04 -0.77707E-02 216 0.106E+00 0.837E-02
DAV: 2 -0.111522631751E+03 -0.29195E-03 -0.16996E-03 236 0.143E-01 0.498E-02
DAV: 3 -0.111522643819E+03 -0.12068E-04 -0.92005E-05 264 0.342E-02 0.478E-02
DAV: 4 -0.111522696364E+03 -0.52544E-04 -0.43770E-05 240 0.200E-02 0.356E-02
DAV: 5 -0.111522754392E+03 -0.58029E-04 -0.53049E-05 260 0.199E-02 0.378E-02
DAV: 6 -0.111522751733E+03 0.26597E-05 -0.46158E-05 216 0.195E-02
37 F= -.11152275E+03 E0= -.11151732E+03 d E =-.265084E-01 mag= 1.7662
curvature: -1.56 expect dE=-0.164E+00 dE for cont linesearch -0.111E-05
trial: gam= 0.58430 g(F)= 0.106E+00 g(S)= 0.000E+00 ort =-0.821E-03 (trialstep = 0.391E+00)
search vector abs. value= 0.427E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111544154153E+03 -0.21400E-01 -0.35938E+00 220 0.722E+00 0.641E-01
DAV: 2 -0.111543658651E+03 0.49550E-03 -0.90279E-02 232 0.106E+00 0.786E-01
DAV: 3 -0.111546663321E+03 -0.30047E-02 -0.91471E-03 224 0.314E-01 0.378E-01
DAV: 4 -0.111548945834E+03 -0.22825E-02 -0.63377E-03 248 0.242E-01 0.800E-01
DAV: 5 -0.111544782297E+03 0.41635E-02 -0.35547E-03 228 0.184E-01 0.343E-01
DAV: 6 -0.111547875091E+03 -0.30928E-02 -0.27097E-03 212 0.145E-01 0.254E-01
DAV: 7 -0.111547664678E+03 0.21041E-03 -0.12686E-03 232 0.107E-01 0.690E-02
DAV: 8 -0.111548448225E+03 -0.78355E-03 -0.15826E-03 236 0.555E-02 0.129E-01
DAV: 9 -0.111548662379E+03 -0.21415E-03 -0.64116E-04 212 0.468E-02 0.105E-01
DAV: 10 -0.111548474836E+03 0.18754E-03 -0.14803E-03 232 0.711E-02 0.412E-02
DAV: 11 -0.111548659789E+03 -0.18495E-03 -0.58195E-04 220 0.424E-02 0.233E-02
DAV: 12 -0.111548820370E+03 -0.16058E-03 -0.16741E-04 236 0.238E-02 0.123E-02
DAV: 13 -0.111549024745E+03 -0.20438E-03 -0.82273E-06 224 0.118E-02 0.433E-03
DAV: 14 -0.111549090963E+03 -0.66218E-04 -0.99120E-06 212 0.945E-03 0.235E-03
DAV: 15 -0.111549122256E+03 -0.31293E-04 -0.26031E-06 224 0.469E-03 0.220E-03
DAV: 16 -0.111549154305E+03 -0.32049E-04 -0.13753E-06 188 0.359E-03 0.124E-03
DAV: 17 -0.111549194906E+03 -0.40602E-04 -0.10992E-06 200 0.300E-03 0.106E-03
DAV: 18 -0.111549220333E+03 -0.25427E-04 -0.86960E-07 212 0.269E-03 0.812E-04
DAV: 19 -0.111549255102E+03 -0.34769E-04 -0.78744E-07 176 0.299E-03 0.557E-04
DAV: 20 -0.111549269863E+03 -0.14761E-04 -0.26418E-07 220 0.149E-03 0.437E-04
DAV: 21 -0.111549278770E+03 -0.89072E-05 -0.10297E-07 200 0.902E-04
38 F= -.11154928E+03 E0= -.11154321E+03 d E =-.265270E-01 mag= 1.7577
trial-energy change: -0.026527 1 .order -0.026266 -0.041171 -0.011360
step: 0.5304(harm= 0.5404) dis= 0.04063 next Energy= -111.551311 (dE=-0.286E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111550856806E+03 -0.15869E-02 -0.45426E-01 216 0.257E+00 0.224E-01
DAV: 2 -0.111550718427E+03 0.13838E-03 -0.11218E-02 248 0.374E-01 0.265E-01
DAV: 3 -0.111551067305E+03 -0.34888E-03 -0.11226E-03 240 0.109E-01 0.116E-01
DAV: 4 -0.111551365742E+03 -0.29844E-03 -0.60243E-04 248 0.802E-02 0.220E-01
DAV: 5 -0.111550906598E+03 0.45914E-03 -0.43941E-04 224 0.645E-02 0.143E-01
DAV: 6 -0.111551213815E+03 -0.30722E-03 -0.29549E-04 220 0.519E-02 0.635E-02
DAV: 7 -0.111551291476E+03 -0.77661E-04 -0.10360E-04 248 0.330E-02 0.297E-02
DAV: 8 -0.111551365723E+03 -0.74247E-04 -0.14560E-04 228 0.171E-02 0.394E-02
DAV: 9 -0.111551383886E+03 -0.18163E-04 -0.48957E-05 216 0.135E-02 0.313E-02
DAV: 10 -0.111551383390E+03 0.49569E-06 -0.91506E-05 224 0.176E-02
39 F= -.11155138E+03 E0= -.11154522E+03 d E =-.286317E-01 mag= 1.7558
curvature: -1.09 expect dE=-0.102E+00 dE for cont linesearch -0.150E-04
trial: gam= 0.94176 g(F)= 0.937E-01 g(S)= 0.000E+00 ort = 0.242E-02 (trialstep = 0.375E+00)
search vector abs. value= 0.477E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111572428483E+03 -0.21045E-01 -0.34170E+00 216 0.713E+00 0.607E-01
DAV: 2 -0.111568889776E+03 0.35387E-02 -0.84921E-02 240 0.104E+00 0.983E-01
DAV: 3 -0.111572531800E+03 -0.36420E-02 -0.10010E-02 232 0.313E-01 0.473E-01
DAV: 4 -0.111576093345E+03 -0.35615E-02 -0.74161E-03 240 0.250E-01 0.104E+00
DAV: 5 -0.111571335652E+03 0.47577E-02 -0.39573E-03 228 0.207E-01 0.149E-01
DAV: 6 -0.111575792606E+03 -0.44570E-02 -0.81863E-04 212 0.110E-01 0.875E-02
DAV: 7 -0.111576108036E+03 -0.31543E-03 -0.13686E-04 248 0.469E-02 0.437E-02
DAV: 8 -0.111576255115E+03 -0.14708E-03 -0.14658E-04 236 0.264E-02 0.354E-02
DAV: 9 -0.111576301727E+03 -0.46612E-04 -0.57259E-05 208 0.143E-02 0.383E-02
DAV: 10 -0.111576282301E+03 0.19426E-04 -0.56463E-06 224 0.631E-03 0.366E-02
DAV: 11 -0.111576287186E+03 -0.48851E-05 -0.55150E-06 200 0.458E-03
40 F= -.11157629E+03 E0= -.11157018E+03 d E =-.249038E-01 mag= 1.7510
trial-energy change: -0.024904 1 .order -0.025019 -0.035999 -0.014038
step: 0.6282(harm= 0.6149) dis= 0.05267 next Energy= -111.580987 (dE=-0.296E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111578572274E+03 -0.22900E-02 -0.15590E+00 212 0.482E+00 0.402E-01
DAV: 2 -0.111576997230E+03 0.15750E-02 -0.38296E-02 240 0.700E-01 0.657E-01
DAV: 3 -0.111578327787E+03 -0.13306E-02 -0.44240E-03 232 0.208E-01 0.301E-01
DAV: 4 -0.111580257669E+03 -0.19299E-02 -0.32170E-03 232 0.167E-01 0.668E-01
DAV: 5 -0.111577796563E+03 0.24611E-02 -0.18095E-03 224 0.139E-01 0.108E-01
DAV: 6 -0.111580299520E+03 -0.25030E-02 -0.38461E-04 220 0.745E-02 0.616E-02
DAV: 7 -0.111580454915E+03 -0.15539E-03 -0.66631E-05 240 0.318E-02 0.302E-02
DAV: 8 -0.111580560212E+03 -0.10530E-03 -0.52262E-05 228 0.193E-02 0.221E-02
DAV: 9 -0.111580594608E+03 -0.34396E-04 -0.35515E-05 184 0.106E-02 0.252E-02
DAV: 10 -0.111580588487E+03 0.61211E-05 -0.43924E-06 216 0.541E-03
41 F= -.11158059E+03 E0= -.11157451E+03 d E =-.292051E-01 mag= 1.7471
curvature: -1.52 expect dE=-0.112E+00 dE for cont linesearch -0.544E-04
trial: gam= 0.92418 g(F)= 0.737E-01 g(S)= 0.000E+00 ort =-0.413E-02 (trialstep = 0.426E+00)
search vector abs. value= 0.473E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111597144499E+03 -0.16550E-01 -0.39037E+00 216 0.750E+00 0.519E-01
DAV: 2 -0.111600949003E+03 -0.38045E-02 -0.73456E-02 228 0.930E-01 0.366E-01
DAV: 3 -0.111601048296E+03 -0.99293E-04 -0.49681E-03 232 0.240E-01 0.279E-01
DAV: 4 -0.111601408151E+03 -0.35986E-03 -0.27793E-03 248 0.142E-01 0.304E-01
DAV: 5 -0.111600636955E+03 0.77120E-03 -0.12709E-03 232 0.989E-02 0.382E-01
DAV: 6 -0.111600601235E+03 0.35720E-04 -0.14453E-03 224 0.911E-02 0.261E-01
DAV: 7 -0.111600304988E+03 0.29625E-03 -0.26945E-03 240 0.142E-01 0.271E-01
DAV: 8 -0.111600818212E+03 -0.51322E-03 -0.16189E-03 248 0.853E-02 0.150E-01
DAV: 9 -0.111601512652E+03 -0.69444E-03 -0.16582E-03 228 0.791E-02 0.113E-01
DAV: 10 -0.111601453698E+03 0.58954E-04 -0.16754E-03 232 0.728E-02 0.524E-02
DAV: 11 -0.111601361556E+03 0.92142E-04 -0.12435E-03 224 0.567E-02 0.281E-02
DAV: 12 -0.111601718599E+03 -0.35704E-03 -0.27017E-04 244 0.289E-02 0.147E-02
DAV: 13 -0.111601966302E+03 -0.24770E-03 -0.95813E-06 188 0.117E-02 0.758E-03
DAV: 14 -0.111602027632E+03 -0.61330E-04 -0.84700E-06 208 0.729E-03 0.310E-03
DAV: 15 -0.111602051730E+03 -0.24099E-04 -0.25811E-06 200 0.383E-03 0.164E-03
DAV: 16 -0.111602080249E+03 -0.28519E-04 -0.14066E-06 188 0.301E-03 0.142E-03
DAV: 17 -0.111602106309E+03 -0.26059E-04 -0.82120E-07 188 0.227E-03 0.776E-04
DAV: 18 -0.111602128995E+03 -0.22686E-04 -0.93113E-07 220 0.246E-03 0.663E-04
DAV: 19 -0.111602157530E+03 -0.28535E-04 -0.85245E-07 176 0.227E-03 0.687E-04
DAV: 20 -0.111602165937E+03 -0.84075E-05 -0.19153E-07 232 0.118E-03
42 F= -.11160217E+03 E0= -.11159611E+03 d E =-.215774E-01 mag= 1.7425
trial-energy change: -0.021577 1 .order -0.021293 -0.029771 -0.012816
step: 0.7018(harm= 0.7475) dis= 0.05526 next Energy= -111.606398 (dE=-0.258E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111605068237E+03 -0.29107E-02 -0.16421E+00 212 0.487E+00 0.335E-01
DAV: 2 -0.111606533520E+03 -0.14653E-02 -0.30789E-02 240 0.603E-01 0.228E-01
DAV: 3 -0.111606588674E+03 -0.55154E-04 -0.18915E-03 240 0.155E-01 0.161E-01
DAV: 4 -0.111606801648E+03 -0.21297E-03 -0.10036E-03 248 0.924E-02 0.205E-01
DAV: 5 -0.111606454191E+03 0.34746E-03 -0.25618E-04 232 0.508E-02 0.135E-01
DAV: 6 -0.111606692800E+03 -0.23861E-03 -0.52380E-04 272 0.531E-02 0.147E-01
DAV: 7 -0.111606565564E+03 0.12724E-03 -0.47888E-04 240 0.630E-02 0.943E-02
DAV: 8 -0.111606688091E+03 -0.12253E-03 -0.38333E-04 232 0.405E-02 0.732E-02
DAV: 9 -0.111606844297E+03 -0.15621E-03 -0.34732E-04 220 0.353E-02 0.635E-02
DAV: 10 -0.111606782892E+03 0.61405E-04 -0.58579E-04 240 0.456E-02 0.292E-02
DAV: 11 -0.111606825062E+03 -0.42170E-04 -0.28518E-04 248 0.298E-02 0.141E-02
DAV: 12 -0.111606869838E+03 -0.44775E-04 -0.12355E-04 232 0.194E-02 0.837E-03
DAV: 13 -0.111606987775E+03 -0.11794E-03 -0.62123E-06 204 0.870E-03 0.361E-03
DAV: 14 -0.111607003028E+03 -0.15253E-04 -0.10707E-06 208 0.392E-03 0.208E-03
DAV: 15 -0.111607009959E+03 -0.69311E-05 -0.27126E-07 224 0.181E-03
43 F= -.11160701E+03 E0= -.11160097E+03 d E =-.264215E-01 mag= 1.7409
curvature: -2.48 expect dE=-0.112E+00 dE for cont linesearch -0.131E-03
trial: gam= 0.38237 g(F)= 0.452E-01 g(S)= 0.000E+00 ort = 0.500E-02 (trialstep = 0.481E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111619072169E+03 -0.12069E-01 -0.17011E+00 208 0.505E+00 0.395E-01
DAV: 2 -0.111621631097E+03 -0.25589E-02 -0.42701E-02 248 0.719E-01 0.427E-01
DAV: 3 -0.111621406642E+03 0.22445E-03 -0.29987E-03 224 0.191E-01 0.183E-01
DAV: 4 -0.111621784841E+03 -0.37820E-03 -0.10627E-03 252 0.139E-01 0.286E-01
DAV: 5 -0.111621559822E+03 0.22502E-03 -0.17562E-03 248 0.135E-01 0.445E-01
DAV: 6 -0.111620874191E+03 0.68563E-03 -0.92647E-04 224 0.107E-01 0.560E-02
DAV: 7 -0.111621950452E+03 -0.10763E-02 -0.11653E-04 232 0.453E-02 0.212E-02
DAV: 8 -0.111621971506E+03 -0.21054E-04 -0.77391E-06 208 0.119E-02 0.985E-03
DAV: 9 -0.111621983410E+03 -0.11904E-04 -0.69833E-06 212 0.817E-03 0.913E-03
DAV: 10 -0.111621987496E+03 -0.40861E-05 -0.15441E-06 232 0.440E-03
44 F= -.11162199E+03 E0= -.11161578E+03 d E =-.149775E-01 mag= 1.7407
trial-energy change: -0.014978 1 .order -0.014991 -0.022665 -0.007318
step: 0.7103(harm= 0.7103) dis= 0.01757 next Energy= -111.623746 (dE=-0.167E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111623049433E+03 -0.10660E-02 -0.38741E-01 212 0.241E+00 0.191E-01
DAV: 2 -0.111623598166E+03 -0.54873E-03 -0.97780E-03 248 0.345E-01 0.210E-01
DAV: 3 -0.111623543819E+03 0.54347E-04 -0.71010E-04 232 0.923E-02 0.875E-02
DAV: 4 -0.111623628010E+03 -0.84191E-04 -0.26253E-04 252 0.679E-02 0.149E-01
DAV: 5 -0.111623545459E+03 0.82551E-04 -0.42157E-04 248 0.658E-02 0.202E-01
DAV: 6 -0.111623464639E+03 0.80820E-04 -0.20891E-04 232 0.519E-02 0.235E-02
DAV: 7 -0.111623713861E+03 -0.24922E-03 -0.27992E-05 240 0.235E-02 0.121E-02
DAV: 8 -0.111623731201E+03 -0.17341E-04 -0.45149E-06 188 0.750E-03 0.668E-03
DAV: 9 -0.111623739575E+03 -0.83735E-05 -0.37914E-06 220 0.441E-03
45 F= -.11162374E+03 E0= -.11161745E+03 d E =-.167296E-01 mag= 1.7404
curvature: -0.89 expect dE=-0.413E-01 dE for cont linesearch -0.113E-08
trial: gam= 1.10573 g(F)= 0.463E-01 g(S)= 0.000E+00 ort =-0.122E-04 (trialstep = 0.326E+00)
search vector abs. value= 0.191E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111634140817E+03 -0.10410E-01 -0.11803E+00 208 0.400E+00 0.302E-01
DAV: 2 -0.111635263173E+03 -0.11224E-02 -0.25174E-02 248 0.541E-01 0.268E-01
DAV: 3 -0.111635531780E+03 -0.26861E-03 -0.16611E-03 224 0.140E-01 0.125E-01
DAV: 4 -0.111635909785E+03 -0.37800E-03 -0.41026E-04 248 0.820E-02 0.234E-01
DAV: 5 -0.111635332691E+03 0.57709E-03 -0.61636E-04 232 0.765E-02 0.180E-01
DAV: 6 -0.111635734398E+03 -0.40171E-03 -0.23793E-04 232 0.626E-02 0.419E-02
DAV: 7 -0.111635879808E+03 -0.14541E-03 -0.48812E-05 272 0.242E-02 0.145E-02
DAV: 8 -0.111635933042E+03 -0.53233E-04 -0.42004E-06 224 0.835E-03 0.118E-02
DAV: 9 -0.111635949882E+03 -0.16840E-04 -0.18452E-06 224 0.446E-03 0.108E-02
DAV: 10 -0.111635987467E+03 -0.37585E-04 -0.41399E-06 200 0.699E-03 0.830E-03
DAV: 11 -0.111636039177E+03 -0.51710E-04 -0.66523E-06 204 0.106E-02 0.725E-03
DAV: 12 -0.111636040486E+03 -0.13096E-05 -0.35884E-06 240 0.690E-03
46 F= -.11163604E+03 E0= -.11162986E+03 d E =-.123009E-01 mag= 1.7425
trial-energy change: -0.012301 1 .order -0.012277 -0.015110 -0.009444
step: 0.8704(harm= 0.8704) dis= 0.02326 next Energy= -111.643886 (dE=-0.201E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111638667150E+03 -0.26280E-02 -0.32774E+00 208 0.667E+00 0.496E-01
DAV: 2 -0.111642155472E+03 -0.34883E-02 -0.69457E-02 256 0.897E-01 0.420E-01
DAV: 3 -0.111642704533E+03 -0.54906E-03 -0.42929E-03 232 0.227E-01 0.203E-01
DAV: 4 -0.111643537945E+03 -0.83341E-03 -0.11119E-03 252 0.134E-01 0.368E-01
DAV: 5 -0.111642229550E+03 0.13084E-02 -0.15070E-03 232 0.120E-01 0.266E-01
DAV: 6 -0.111643132728E+03 -0.90318E-03 -0.61708E-04 224 0.978E-02 0.718E-02
DAV: 7 -0.111643398452E+03 -0.26572E-03 -0.12980E-04 272 0.392E-02 0.311E-02
DAV: 8 -0.111643551843E+03 -0.15339E-03 -0.16229E-05 232 0.176E-02 0.224E-02
DAV: 9 -0.111643696183E+03 -0.14434E-03 -0.33029E-05 216 0.200E-02 0.151E-02
DAV: 10 -0.111643698237E+03 -0.20547E-05 -0.24356E-05 204 0.134E-02
47 F= -.11164370E+03 E0= -.11163770E+03 d E =-.199587E-01 mag= 1.7467
curvature: -1.79 expect dE=-0.888E-01 dE for cont linesearch -0.631E-07
trial: gam= 0.98392 g(F)= 0.495E-01 g(S)= 0.000E+00 ort =-0.819E-04 (trialstep = 0.355E+00)
search vector abs. value= 0.234E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111651327437E+03 -0.76313E-02 -0.16512E+00 208 0.492E+00 0.355E-01
DAV: 2 -0.111653161404E+03 -0.18340E-02 -0.39307E-02 256 0.684E-01 0.310E-01
DAV: 3 -0.111653458708E+03 -0.29730E-03 -0.23168E-03 248 0.174E-01 0.187E-01
DAV: 4 -0.111653940028E+03 -0.48132E-03 -0.19217E-03 236 0.149E-01 0.351E-01
DAV: 5 -0.111652851227E+03 0.10888E-02 -0.62727E-04 240 0.859E-02 0.134E-01
DAV: 6 -0.111653507690E+03 -0.65646E-03 -0.69501E-04 244 0.728E-02 0.131E-01
DAV: 7 -0.111653703768E+03 -0.19608E-03 -0.58804E-04 236 0.763E-02 0.828E-02
DAV: 8 -0.111653822924E+03 -0.11916E-03 -0.36414E-04 236 0.516E-02 0.927E-02
DAV: 9 -0.111653939659E+03 -0.11674E-03 -0.36260E-04 212 0.380E-02 0.660E-02
DAV: 10 -0.111653915687E+03 0.23972E-04 -0.38846E-04 232 0.412E-02 0.363E-02
DAV: 11 -0.111653846120E+03 0.69566E-04 -0.39992E-04 248 0.337E-02 0.169E-02
DAV: 12 -0.111654003282E+03 -0.15716E-03 -0.94883E-05 220 0.230E-02 0.126E-02
DAV: 13 -0.111654138409E+03 -0.13513E-03 -0.12579E-05 200 0.995E-03 0.504E-03
DAV: 14 -0.111654204258E+03 -0.65849E-04 -0.27196E-06 204 0.632E-03 0.165E-03
DAV: 15 -0.111654245698E+03 -0.41441E-04 -0.11047E-06 184 0.393E-03 0.157E-03
DAV: 16 -0.111654271393E+03 -0.25695E-04 -0.98667E-07 216 0.276E-03 0.980E-04
DAV: 17 -0.111654304964E+03 -0.33571E-04 -0.85229E-07 176 0.264E-03 0.738E-04
DAV: 18 -0.111654333402E+03 -0.28438E-04 -0.76277E-07 208 0.242E-03 0.615E-04
DAV: 19 -0.111654348159E+03 -0.14757E-04 -0.27545E-07 224 0.152E-03 0.427E-04
DAV: 20 -0.111654362063E+03 -0.13904E-04 -0.28343E-07 192 0.149E-03 0.286E-04
DAV: 21 -0.111654366355E+03 -0.42915E-05 -0.78944E-08 224 0.780E-04
48 F= -.11165437E+03 E0= -.11164859E+03 d E =-.106681E-01 mag= 1.7539
trial-energy change: -0.010668 1 .order -0.010527 -0.017538 -0.003515
step: 0.4375(harm= 0.4437) dis= 0.01375 next Energy= -111.654778 (dE=-0.111E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111654657702E+03 -0.29564E-03 -0.89864E-02 212 0.115E+00 0.837E-02
DAV: 2 -0.111654743690E+03 -0.85989E-04 -0.21755E-03 224 0.161E-01 0.784E-02
DAV: 3 -0.111654749226E+03 -0.55355E-05 -0.13703E-04 212 0.412E-02 0.484E-02
DAV: 4 -0.111654772494E+03 -0.23268E-04 -0.11822E-04 256 0.335E-02 0.830E-02
DAV: 5 -0.111654695635E+03 0.76859E-04 -0.36317E-05 212 0.204E-02 0.398E-02
DAV: 6 -0.111654742525E+03 -0.46891E-04 -0.48896E-05 236 0.173E-02 0.393E-02
DAV: 7 -0.111654740101E+03 0.24243E-05 -0.72644E-05 224 0.239E-02
49 F= -.11165474E+03 E0= -.11164914E+03 d E =-.110419E-01 mag= 1.7551
curvature: -1.05 expect dE=-0.318E-01 dE for cont linesearch -0.489E-05
trial: gam= 0.57819 g(F)= 0.304E-01 g(S)= 0.000E+00 ort = 0.105E-02 (trialstep = 0.371E+00)
search vector abs. value= 0.110E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111660645444E+03 -0.59029E-02 -0.93408E-01 224 0.371E+00 0.238E-01
DAV: 2 -0.111661728217E+03 -0.10828E-02 -0.21900E-02 240 0.505E-01 0.185E-01
DAV: 3 -0.111661843045E+03 -0.11483E-03 -0.10046E-03 228 0.123E-01 0.124E-01
DAV: 4 -0.111662031082E+03 -0.18804E-03 -0.96913E-04 248 0.109E-01 0.259E-01
DAV: 5 -0.111661607062E+03 0.42402E-03 -0.14192E-04 232 0.484E-02 0.157E-01
DAV: 6 -0.111661597237E+03 0.98248E-05 -0.29575E-04 256 0.591E-02 0.102E-01
DAV: 7 -0.111661951936E+03 -0.35470E-03 -0.16987E-04 232 0.488E-02 0.434E-02
DAV: 8 -0.111661955493E+03 -0.35565E-05 -0.11125E-04 228 0.288E-02 0.470E-02
DAV: 9 -0.111662011656E+03 -0.56163E-04 -0.10174E-04 224 0.190E-02 0.392E-02
DAV: 10 -0.111662031272E+03 -0.19616E-04 -0.40396E-05 212 0.154E-02 0.293E-02
DAV: 11 -0.111662005627E+03 0.25645E-04 -0.16945E-04 232 0.242E-02 0.189E-02
DAV: 12 -0.111662060540E+03 -0.54913E-04 -0.34015E-05 220 0.183E-02 0.764E-03
DAV: 13 -0.111662067509E+03 -0.69688E-05 -0.29571E-05 228 0.116E-02
50 F= -.11166207E+03 E0= -.11165626E+03 d E =-.732741E-02 mag= 1.7544
trial-energy change: -0.007327 1 .order -0.007333 -0.011504 -0.003162
step: 0.5120(harm= 0.5120) dis= 0.01086 next Energy= -111.662673 (dE=-0.793E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111662482192E+03 -0.42165E-03 -0.13444E-01 232 0.141E+00 0.906E-02
DAV: 2 -0.111662644224E+03 -0.16203E-03 -0.32108E-03 240 0.193E-01 0.709E-02
DAV: 3 -0.111662643827E+03 0.39693E-06 -0.16595E-04 228 0.468E-02 0.578E-02
DAV: 4 -0.111662662847E+03 -0.19020E-04 -0.18845E-04 240 0.384E-02 0.833E-02
DAV: 5 -0.111662609626E+03 0.53220E-04 -0.16009E-05 200 0.154E-02 0.625E-02
DAV: 6 -0.111662609083E+03 0.54351E-06 -0.64936E-05 224 0.229E-02
51 F= -.11166261E+03 E0= -.11165699E+03 d E =-.786898E-02 mag= 1.7542
curvature: -0.91 expect dE=-0.216E-01 dE for cont linesearch -0.163E-06
trial: gam= 0.81049 g(F)= 0.238E-01 g(S)= 0.000E+00 ort = 0.141E-03 (trialstep = 0.399E+00)
search vector abs. value= 0.962E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111667894309E+03 -0.52847E-02 -0.11160E+00 232 0.409E+00 0.361E-01
DAV: 2 -0.111666757357E+03 0.11370E-02 -0.28922E-02 232 0.601E-01 0.422E-01
DAV: 3 -0.111668482877E+03 -0.17255E-02 -0.29579E-03 232 0.176E-01 0.179E-01
DAV: 4 -0.111669725113E+03 -0.12422E-02 -0.17180E-03 248 0.135E-01 0.524E-01
DAV: 5 -0.111667526709E+03 0.21984E-02 -0.10275E-03 224 0.102E-01 0.670E-02
DAV: 6 -0.111669209025E+03 -0.16823E-02 -0.26410E-04 224 0.641E-02 0.343E-02
DAV: 7 -0.111669410630E+03 -0.20160E-03 -0.66429E-05 240 0.257E-02 0.331E-02
DAV: 8 -0.111669359809E+03 0.50821E-04 -0.69308E-06 232 0.779E-03 0.336E-02
DAV: 9 -0.111669326478E+03 0.33331E-04 -0.52984E-06 200 0.589E-03 0.371E-02
DAV: 10 -0.111669433279E+03 -0.10680E-03 -0.21773E-04 240 0.359E-02 0.221E-02
DAV: 11 -0.111669550647E+03 -0.11737E-03 -0.28623E-05 232 0.134E-02 0.112E-02
DAV: 12 -0.111669569594E+03 -0.18946E-04 -0.58546E-06 196 0.845E-03 0.792E-03
DAV: 13 -0.111669586816E+03 -0.17222E-04 -0.26244E-06 224 0.496E-03 0.324E-03
DAV: 14 -0.111669609178E+03 -0.22362E-04 -0.23663E-06 200 0.431E-03 0.169E-03
DAV: 15 -0.111669629715E+03 -0.20537E-04 -0.57525E-07 224 0.254E-03 0.135E-03
DAV: 16 -0.111669649319E+03 -0.19604E-04 -0.30528E-07 196 0.179E-03 0.618E-04
DAV: 17 -0.111669673475E+03 -0.24156E-04 -0.42059E-07 216 0.164E-03 0.469E-04
DAV: 18 -0.111669689768E+03 -0.16293E-04 -0.22512E-07 200 0.126E-03 0.328E-04
DAV: 19 -0.111669700441E+03 -0.10672E-04 -0.15758E-07 208 0.114E-03 0.259E-04
DAV: 20 -0.111669704954E+03 -0.45134E-05 -0.49147E-08 216 0.607E-04
52 F= -.11166970E+03 E0= -.11166355E+03 d E =-.709587E-02 mag= 1.7488
trial-energy change: -0.007096 1 .order -0.006976 -0.009570 -0.004382
step: 0.6731(harm= 0.7369) dis= 0.01252 next Energy= -111.671244 (dE=-0.864E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111670641329E+03 -0.94089E-03 -0.52369E-01 216 0.280E+00 0.228E-01
DAV: 2 -0.111670480872E+03 0.16046E-03 -0.12907E-02 232 0.398E-01 0.228E-01
DAV: 3 -0.111671054181E+03 -0.57331E-03 -0.10669E-03 224 0.109E-01 0.975E-02
DAV: 4 -0.111671461385E+03 -0.40720E-03 -0.52961E-04 248 0.758E-02 0.267E-01
DAV: 5 -0.111670766674E+03 0.69471E-03 -0.30017E-04 224 0.561E-02 0.543E-02
DAV: 6 -0.111671236238E+03 -0.46956E-03 -0.18150E-04 236 0.435E-02 0.448E-02
DAV: 7 -0.111671332813E+03 -0.96575E-04 -0.38798E-05 232 0.219E-02 0.239E-02
DAV: 8 -0.111671366427E+03 -0.33614E-04 -0.30940E-05 232 0.148E-02 0.220E-02
DAV: 9 -0.111671387128E+03 -0.20701E-04 -0.32557E-05 184 0.102E-02 0.212E-02
DAV: 10 -0.111671386450E+03 0.67815E-06 -0.25226E-05 232 0.102E-02
53 F= -.11167139E+03 E0= -.11166504E+03 d E =-.877737E-02 mag= 1.7464
curvature: -1.43 expect dE=-0.198E-01 dE for cont linesearch -0.659E-04
trial: gam= 0.49689 g(F)= 0.138E-01 g(S)= 0.000E+00 ort = 0.211E-02 (trialstep = 0.454E+00)
search vector abs. value= 0.397E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111675007372E+03 -0.36202E-02 -0.66548E-01 208 0.319E+00 0.306E-01
DAV: 2 -0.111673242105E+03 0.17653E-02 -0.19795E-02 248 0.502E-01 0.548E-01
DAV: 3 -0.111674340259E+03 -0.10982E-02 -0.29279E-03 224 0.165E-01 0.236E-01
DAV: 4 -0.111675417806E+03 -0.10775E-02 -0.15192E-03 240 0.119E-01 0.374E-01
DAV: 5 -0.111674955885E+03 0.46192E-03 -0.69444E-04 224 0.908E-02 0.751E-02
DAV: 6 -0.111675790784E+03 -0.83490E-03 -0.17159E-04 224 0.555E-02 0.236E-02
DAV: 7 -0.111675858994E+03 -0.68210E-04 -0.43522E-05 272 0.256E-02 0.252E-02
DAV: 8 -0.111675886561E+03 -0.27567E-04 -0.16331E-05 200 0.115E-02 0.121E-02
DAV: 9 -0.111675904712E+03 -0.18151E-04 -0.11911E-05 224 0.729E-03 0.138E-02
DAV: 10 -0.111675902905E+03 0.18070E-05 -0.81426E-07 232 0.317E-03
54 F= -.11167590E+03 E0= -.11166954E+03 d E =-.451646E-02 mag= 1.7437
trial-energy change: -0.004516 1 .order -0.004543 -0.006766 -0.002321
step: 0.6913(harm= 0.6913) dis= 0.00862 next Energy= -111.676535 (dE=-0.515E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111676241596E+03 -0.33688E-03 -0.18147E-01 208 0.167E+00 0.161E-01
DAV: 2 -0.111675692039E+03 0.54956E-03 -0.54650E-03 240 0.263E-01 0.289E-01
DAV: 3 -0.111675973647E+03 -0.28161E-03 -0.81649E-04 224 0.874E-02 0.120E-01
DAV: 4 -0.111676340518E+03 -0.36687E-03 -0.42205E-04 240 0.609E-02 0.177E-01
DAV: 5 -0.111676241064E+03 0.99454E-04 -0.18475E-04 240 0.451E-02 0.542E-02
DAV: 6 -0.111676456193E+03 -0.21513E-03 -0.98043E-05 224 0.299E-02 0.365E-02
DAV: 7 -0.111676488835E+03 -0.32642E-04 -0.39162E-05 232 0.189E-02 0.235E-02
DAV: 8 -0.111676509416E+03 -0.20581E-04 -0.25450E-05 216 0.166E-02 0.267E-02
DAV: 9 -0.111676537296E+03 -0.27881E-04 -0.36785E-05 192 0.105E-02 0.200E-02
DAV: 10 -0.111676541264E+03 -0.39680E-05 -0.22920E-05 220 0.103E-02
55 F= -.11167654E+03 E0= -.11167016E+03 d E =-.515481E-02 mag= 1.7419
curvature: -0.92 expect dE=-0.105E-01 dE for cont linesearch -0.262E-07
trial: gam= 0.93240 g(F)= 0.114E-01 g(S)= 0.000E+00 ort =-0.336E-04 (trialstep = 0.434E+00)
search vector abs. value= 0.459E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111679514393E+03 -0.29771E-02 -0.53189E-01 212 0.277E+00 0.189E-01
DAV: 2 -0.111679973309E+03 -0.45892E-03 -0.11293E-02 240 0.362E-01 0.175E-01
DAV: 3 -0.111680099823E+03 -0.12651E-03 -0.68751E-04 224 0.919E-02 0.998E-02
DAV: 4 -0.111680225960E+03 -0.12614E-03 -0.37676E-04 256 0.630E-02 0.167E-01
DAV: 5 -0.111679991325E+03 0.23463E-03 -0.21837E-04 240 0.468E-02 0.106E-01
DAV: 6 -0.111680182942E+03 -0.19162E-03 -0.24679E-04 224 0.427E-02 0.699E-02
DAV: 7 -0.111680183043E+03 -0.10084E-06 -0.10623E-04 240 0.307E-02 0.298E-02
DAV: 8 -0.111680271929E+03 -0.88886E-04 -0.11314E-04 228 0.168E-02 0.384E-02
DAV: 9 -0.111680294248E+03 -0.22319E-04 -0.55503E-05 208 0.137E-02 0.320E-02
DAV: 10 -0.111680292406E+03 0.18417E-05 -0.96000E-05 240 0.180E-02
56 F= -.11168029E+03 E0= -.11167392E+03 d E =-.375114E-02 mag= 1.7404
trial-energy change: -0.003751 1 .order -0.003755 -0.004948 -0.002563
step: 0.9004(harm= 0.9004) dis= 0.01251 next Energy= -111.681674 (dE=-0.513E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111680781375E+03 -0.48713E-03 -0.61442E-01 216 0.298E+00 0.202E-01
DAV: 2 -0.111681400242E+03 -0.61887E-03 -0.13006E-02 232 0.388E-01 0.178E-01
DAV: 3 -0.111681515510E+03 -0.11527E-03 -0.75407E-04 232 0.968E-02 0.107E-01
DAV: 4 -0.111681625487E+03 -0.10998E-03 -0.41704E-04 256 0.652E-02 0.167E-01
DAV: 5 -0.111681390870E+03 0.23462E-03 -0.22185E-04 232 0.472E-02 0.115E-01
DAV: 6 -0.111681573286E+03 -0.18242E-03 -0.30281E-04 224 0.456E-02 0.801E-02
DAV: 7 -0.111681553323E+03 0.19963E-04 -0.14787E-04 240 0.353E-02 0.357E-02
DAV: 8 -0.111681663846E+03 -0.11052E-03 -0.14783E-04 236 0.196E-02 0.442E-02
DAV: 9 -0.111681694203E+03 -0.30357E-04 -0.78565E-05 208 0.164E-02 0.363E-02
DAV: 10 -0.111681686044E+03 0.81586E-05 -0.14114E-04 232 0.216E-02 0.180E-02
DAV: 11 -0.111681676612E+03 0.94328E-05 -0.11600E-04 232 0.177E-02 0.928E-03
DAV: 12 -0.111681736207E+03 -0.59595E-04 -0.19452E-05 216 0.967E-03 0.401E-03
DAV: 13 -0.111681762187E+03 -0.25980E-04 -0.11133E-06 224 0.351E-03 0.159E-03
DAV: 14 -0.111681775337E+03 -0.13150E-04 -0.68406E-07 184 0.276E-03 0.801E-04
DAV: 15 -0.111681786792E+03 -0.11455E-04 -0.17191E-07 212 0.136E-03 0.620E-04
DAV: 16 -0.111681792280E+03 -0.54883E-05 -0.12491E-07 216 0.103E-03
57 F= -.11168179E+03 E0= -.11167542E+03 d E =-.525102E-02 mag= 1.7387
curvature: -1.81 expect dE=-0.311E-01 dE for cont linesearch -0.468E-06
trial: gam= 1.35189 g(F)= 0.172E-01 g(S)= 0.000E+00 ort = 0.109E-03 (trialstep = 0.239E+00)
search vector abs. value= 0.101E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111684507710E+03 -0.27209E-02 -0.31302E-01 212 0.217E+00 0.140E-01
DAV: 2 -0.111684960728E+03 -0.45302E-03 -0.68183E-03 240 0.281E-01 0.102E-01
DAV: 3 -0.111684886207E+03 0.74521E-04 -0.35882E-04 232 0.654E-02 0.988E-02
DAV: 4 -0.111684919635E+03 -0.33428E-04 -0.16114E-04 232 0.372E-02 0.670E-02
DAV: 5 -0.111684945524E+03 -0.25889E-04 -0.26032E-04 248 0.397E-02 0.140E-01
DAV: 6 -0.111684797590E+03 0.14793E-03 -0.11926E-04 216 0.327E-02 0.645E-02
DAV: 7 -0.111684909702E+03 -0.11211E-03 -0.88827E-05 208 0.299E-02 0.364E-02
DAV: 8 -0.111684938826E+03 -0.29124E-04 -0.85930E-05 248 0.161E-02 0.373E-02
DAV: 9 -0.111684969524E+03 -0.30697E-04 -0.85595E-05 224 0.189E-02 0.268E-02
DAV: 10 -0.111684965663E+03 0.38606E-05 -0.81833E-05 240 0.173E-02
58 F= -.11168497E+03 E0= -.11167857E+03 d E =-.317338E-02 mag= 1.7381
trial-energy change: -0.003173 1 .order -0.003204 -0.004136 -0.002271
step: 0.5296(harm= 0.5296) dis= 0.01204 next Energy= -111.686379 (dE=-0.459E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111685563798E+03 -0.59427E-03 -0.46449E-01 236 0.265E+00 0.171E-01
DAV: 2 -0.111686290674E+03 -0.72688E-03 -0.10146E-02 240 0.342E-01 0.124E-01
DAV: 3 -0.111686157423E+03 0.13325E-03 -0.48270E-04 232 0.780E-02 0.121E-01
DAV: 4 -0.111686217633E+03 -0.60211E-04 -0.22977E-04 232 0.460E-02 0.762E-02
DAV: 5 -0.111686271149E+03 -0.53516E-04 -0.37308E-04 248 0.508E-02 0.188E-01
DAV: 6 -0.111686020537E+03 0.25061E-03 -0.19042E-04 224 0.423E-02 0.651E-02
DAV: 7 -0.111686261021E+03 -0.24048E-03 -0.72291E-05 216 0.308E-02 0.373E-02
DAV: 8 -0.111686291280E+03 -0.30259E-04 -0.91928E-05 252 0.161E-02 0.358E-02
DAV: 9 -0.111686315665E+03 -0.24385E-04 -0.64510E-05 224 0.169E-02 0.282E-02
DAV: 10 -0.111686313575E+03 0.20898E-05 -0.69047E-05 248 0.165E-02
59 F= -.11168631E+03 E0= -.11167985E+03 d E =-.452129E-02 mag= 1.7373
curvature: -1.55 expect dE=-0.214E-01 dE for cont linesearch -0.451E-07
trial: gam= 0.83329 g(F)= 0.138E-01 g(S)= 0.000E+00 ort =-0.543E-04 (trialstep = 0.297E+00)
search vector abs. value= 0.841E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111688889732E+03 -0.25741E-02 -0.43421E-01 232 0.246E+00 0.166E-01
DAV: 2 -0.111689479826E+03 -0.59009E-03 -0.92176E-03 240 0.321E-01 0.119E-01
DAV: 3 -0.111689484116E+03 -0.42893E-05 -0.40814E-04 224 0.751E-02 0.732E-02
DAV: 4 -0.111689556811E+03 -0.72696E-04 -0.12086E-04 244 0.439E-02 0.847E-02
DAV: 5 -0.111689469697E+03 0.87114E-04 -0.21102E-04 240 0.427E-02 0.167E-01
DAV: 6 -0.111689411928E+03 0.57769E-04 -0.13748E-04 224 0.387E-02 0.331E-02
DAV: 7 -0.111689553985E+03 -0.14206E-03 -0.22144E-05 244 0.159E-02 0.906E-03
DAV: 8 -0.111689595396E+03 -0.41411E-04 -0.25207E-06 224 0.713E-03 0.659E-03
DAV: 9 -0.111689605304E+03 -0.99088E-05 -0.26814E-06 204 0.329E-03
60 F= -.11168961E+03 E0= -.11168315E+03 d E =-.329173E-02 mag= 1.7378
trial-energy change: -0.003292 1 .order -0.003255 -0.004097 -0.002414
step: 0.7229(harm= 0.7229) dis= 0.01322 next Energy= -111.691300 (dE=-0.499E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111690005208E+03 -0.40981E-03 -0.89293E-01 216 0.352E+00 0.238E-01
DAV: 2 -0.111691144630E+03 -0.11394E-02 -0.18972E-02 240 0.460E-01 0.170E-01
DAV: 3 -0.111691122414E+03 0.22216E-04 -0.82763E-04 232 0.107E-01 0.103E-01
DAV: 4 -0.111691260444E+03 -0.13803E-03 -0.26498E-04 240 0.641E-02 0.137E-01
DAV: 5 -0.111691051626E+03 0.20882E-03 -0.31393E-04 240 0.541E-02 0.164E-01
DAV: 6 -0.111691133735E+03 -0.82109E-04 -0.18659E-04 224 0.464E-02 0.530E-02
DAV: 7 -0.111691233158E+03 -0.99422E-04 -0.42740E-05 248 0.204E-02 0.176E-02
DAV: 8 -0.111691299984E+03 -0.66827E-04 -0.74418E-06 216 0.121E-02 0.134E-02
DAV: 9 -0.111691314101E+03 -0.14117E-04 -0.13778E-05 220 0.556E-03 0.117E-02
DAV: 10 -0.111691315065E+03 -0.96437E-06 -0.31144E-06 200 0.446E-03
61 F= -.11169132E+03 E0= -.11168491E+03 d E =-.500149E-02 mag= 1.7389
curvature: -2.20 expect dE=-0.492E-01 dE for cont linesearch -0.319E-09
trial: gam= 1.59537 g(F)= 0.223E-01 g(S)= 0.000E+00 ort =-0.349E-05 (trialstep = 0.136E+00)
search vector abs. value= 0.236E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111693700246E+03 -0.23861E-02 -0.24966E-01 212 0.188E+00 0.128E-01
DAV: 2 -0.111694031363E+03 -0.33112E-03 -0.48401E-03 248 0.235E-01 0.753E-02
DAV: 3 -0.111694007660E+03 0.23703E-04 -0.13639E-04 272 0.474E-02 0.511E-02
DAV: 4 -0.111694018277E+03 -0.10617E-04 -0.20414E-04 248 0.473E-02 0.129E-01
DAV: 5 -0.111693934682E+03 0.83595E-04 -0.68985E-05 232 0.280E-02 0.805E-02
DAV: 6 -0.111693934818E+03 -0.13607E-06 -0.51223E-05 240 0.206E-02
62 F= -.11169393E+03 E0= -.11168736E+03 d E =-.261975E-02 mag= 1.7397
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002620 1 .order -0.002744 -0.003035 -0.002454
step: 0.5439(harm= 0.7102) dis= 0.01631 next Energy= -111.699241 (dE=-0.793E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111695565367E+03 -0.16307E-02 -0.22473E+00 220 0.564E+00 0.384E-01
DAV: 2 -0.111698449341E+03 -0.28840E-02 -0.43863E-02 232 0.707E-01 0.226E-01
DAV: 3 -0.111698272004E+03 0.17734E-03 -0.12395E-03 272 0.143E-01 0.176E-01
DAV: 4 -0.111698399370E+03 -0.12737E-03 -0.17216E-03 232 0.128E-01 0.350E-01
DAV: 5 -0.111698128521E+03 0.27085E-03 -0.63117E-04 260 0.856E-02 0.303E-01
DAV: 6 -0.111697573172E+03 0.55535E-03 -0.54788E-04 248 0.669E-02 0.896E-02
DAV: 7 -0.111698591832E+03 -0.10187E-02 -0.12535E-04 232 0.401E-02 0.545E-02
DAV: 8 -0.111698624353E+03 -0.32521E-04 -0.16576E-04 256 0.376E-02 0.278E-02
DAV: 9 -0.111698719024E+03 -0.94672E-04 -0.13041E-04 248 0.175E-02 0.381E-02
DAV: 10 -0.111698710709E+03 0.83151E-05 -0.12671E-04 212 0.216E-02 0.283E-02
DAV: 11 -0.111698717860E+03 -0.71508E-05 -0.58759E-05 252 0.147E-02
63 F= -.11169872E+03 E0= -.11169258E+03 d E =-.740279E-02 mag= 1.7425
curvature: -3.45 expect dE=-0.379E-01 dE for cont linesearch -0.408E-03
ZBRENT: extrapolating
opt : 0.7132 next Energy= -111.699166 (dE=-0.785E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111698574359E+03 0.13635E-03 -0.38747E-01 216 0.234E+00 0.159E-01
DAV: 2 -0.111699165655E+03 -0.59130E-03 -0.75196E-03 232 0.292E-01 0.915E-02
DAV: 3 -0.111699122541E+03 0.43115E-04 -0.18732E-04 264 0.552E-02 0.653E-02
DAV: 4 -0.111699127719E+03 -0.51784E-05 -0.21588E-04 232 0.494E-02 0.917E-02
DAV: 5 -0.111699147771E+03 -0.20051E-04 -0.70138E-05 268 0.317E-02 0.701E-02
DAV: 6 -0.111699119079E+03 0.28692E-04 -0.47661E-05 232 0.214E-02 0.445E-02
DAV: 7 -0.111699201898E+03 -0.82819E-04 -0.12102E-05 200 0.133E-02 0.856E-03
DAV: 8 -0.111699238539E+03 -0.36641E-04 -0.30562E-06 204 0.669E-03 0.329E-03
DAV: 9 -0.111699264100E+03 -0.25561E-04 -0.18721E-06 200 0.386E-03 0.455E-03
DAV: 10 -0.111699265773E+03 -0.16722E-05 -0.65426E-07 240 0.195E-03
64 F= -.11169927E+03 E0= -.11169322E+03 d E =-.795071E-02 mag= 1.7443
curvature: -3.78 expect dE=-0.614E-01 dE for cont linesearch -0.439E-06
trial: gam= 0.69400 g(F)= 0.163E-01 g(S)= 0.000E+00 ort = 0.166E-03 (trialstep = 0.251E+00)
search vector abs. value= 0.130E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111702005785E+03 -0.27417E-02 -0.46446E-01 212 0.256E+00 0.186E-01
DAV: 2 -0.111702550887E+03 -0.54510E-03 -0.10036E-02 256 0.342E-01 0.203E-01
DAV: 3 -0.111702556914E+03 -0.60270E-05 -0.69846E-04 232 0.902E-02 0.889E-02
DAV: 4 -0.111702697388E+03 -0.14047E-03 -0.25237E-04 260 0.559E-02 0.174E-01
DAV: 5 -0.111702479850E+03 0.21754E-03 -0.34160E-04 248 0.558E-02 0.139E-01
DAV: 6 -0.111702629723E+03 -0.14987E-03 -0.18392E-04 224 0.453E-02 0.378E-02
DAV: 7 -0.111702712906E+03 -0.83182E-04 -0.45194E-05 248 0.233E-02 0.243E-02
DAV: 8 -0.111702739610E+03 -0.26704E-04 -0.35298E-05 232 0.128E-02 0.236E-02
DAV: 9 -0.111702748820E+03 -0.92106E-05 -0.33015E-05 200 0.104E-02
65 F= -.11170275E+03 E0= -.11169671E+03 d E =-.348305E-02 mag= 1.7453
trial-energy change: -0.003483 1 .order -0.003479 -0.004115 -0.002843
step: 0.8133(harm= 0.8133) dis= 0.02201 next Energy= -111.705922 (dE=-0.666E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111702222491E+03 0.51712E-03 -0.23204E+00 212 0.573E+00 0.418E-01
DAV: 2 -0.111704914963E+03 -0.26925E-02 -0.50101E-02 252 0.765E-01 0.454E-01
DAV: 3 -0.111705070481E+03 -0.15552E-03 -0.35314E-03 232 0.202E-01 0.196E-01
DAV: 4 -0.111705666311E+03 -0.59583E-03 -0.10997E-03 252 0.121E-01 0.356E-01
DAV: 5 -0.111704937526E+03 0.72879E-03 -0.17701E-03 240 0.127E-01 0.359E-01
DAV: 6 -0.111705123856E+03 -0.18633E-03 -0.86114E-04 232 0.102E-01 0.661E-02
DAV: 7 -0.111705666934E+03 -0.54308E-03 -0.16848E-04 260 0.477E-02 0.390E-02
DAV: 8 -0.111705749792E+03 -0.82858E-04 -0.13253E-04 220 0.224E-02 0.425E-02
DAV: 9 -0.111705781285E+03 -0.31492E-04 -0.89361E-05 212 0.171E-02 0.392E-02
DAV: 10 -0.111705797760E+03 -0.16475E-04 -0.80015E-05 236 0.177E-02 0.274E-02
DAV: 11 -0.111705788120E+03 0.96397E-05 -0.11980E-04 236 0.192E-02 0.162E-02
DAV: 12 -0.111705786322E+03 0.17976E-05 -0.10308E-04 216 0.209E-02 0.842E-03
DAV: 13 -0.111705861817E+03 -0.75495E-04 -0.62119E-06 228 0.101E-02 0.418E-03
DAV: 14 -0.111705876117E+03 -0.14299E-04 -0.21583E-06 212 0.559E-03 0.204E-03
DAV: 15 -0.111705889710E+03 -0.13593E-04 -0.70441E-07 200 0.307E-03 0.109E-03
DAV: 16 -0.111705906328E+03 -0.16618E-04 -0.50089E-07 192 0.217E-03 0.855E-04
DAV: 17 -0.111705916111E+03 -0.97833E-05 -0.37989E-07 224 0.166E-03
66 F= -.11170592E+03 E0= -.11169990E+03 d E =-.665034E-02 mag= 1.7475
curvature: -3.24 expect dE=-0.572E-01 dE for cont linesearch -0.185E-07
trial: gam= 1.10480 g(F)= 0.177E-01 g(S)= 0.000E+00 ort = 0.273E-04 (trialstep = 0.268E+00)
search vector abs. value= 0.177E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111708776918E+03 -0.28706E-02 -0.71450E-01 212 0.316E+00 0.218E-01
DAV: 2 -0.111709758023E+03 -0.98110E-03 -0.14707E-02 232 0.395E-01 0.127E-01
DAV: 3 -0.111709596110E+03 0.16191E-03 -0.45953E-04 256 0.832E-02 0.144E-01
DAV: 4 -0.111709679605E+03 -0.83494E-04 -0.28483E-04 236 0.516E-02 0.587E-02
DAV: 5 -0.111709869031E+03 -0.18943E-03 -0.23493E-04 248 0.521E-02 0.196E-01
DAV: 6 -0.111709531162E+03 0.33787E-03 -0.18406E-04 232 0.439E-02 0.369E-02
DAV: 7 -0.111709821209E+03 -0.29005E-03 -0.23765E-05 212 0.205E-02 0.218E-02
DAV: 8 -0.111709849605E+03 -0.28396E-04 -0.10718E-05 204 0.131E-02 0.820E-03
DAV: 9 -0.111709861057E+03 -0.11452E-04 -0.92504E-06 200 0.747E-03 0.947E-03
DAV: 10 -0.111709861210E+03 -0.15339E-06 -0.18192E-06 192 0.382E-03
67 F= -.11170986E+03 E0= -.11170377E+03 d E =-.394510E-02 mag= 1.7466
trial-energy change: -0.003945 1 .order -0.003950 -0.004743 -0.003158
step: 0.8024(harm= 0.8024) dis= 0.02196 next Energy= -111.713011 (dE=-0.709E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111708676001E+03 0.11851E-02 -0.28363E+00 212 0.630E+00 0.433E-01
DAV: 2 -0.111712700795E+03 -0.40248E-02 -0.58081E-02 240 0.784E-01 0.251E-01
DAV: 3 -0.111712169063E+03 0.53173E-03 -0.15385E-03 256 0.156E-01 0.265E-01
DAV: 4 -0.111712431422E+03 -0.26236E-03 -0.11222E-03 240 0.103E-01 0.114E-01
DAV: 5 -0.111713047035E+03 -0.61561E-03 -0.66028E-04 244 0.938E-02 0.366E-01
DAV: 6 -0.111711836910E+03 0.12101E-02 -0.63855E-04 240 0.807E-02 0.760E-02
DAV: 7 -0.111712867775E+03 -0.10309E-02 -0.74026E-05 216 0.354E-02 0.343E-02
DAV: 8 -0.111712936169E+03 -0.68394E-04 -0.16094E-05 212 0.160E-02 0.672E-03
DAV: 9 -0.111712979637E+03 -0.43468E-04 -0.41425E-06 208 0.871E-03 0.342E-03
DAV: 10 -0.111713001937E+03 -0.22300E-04 -0.21738E-06 224 0.464E-03 0.421E-03
DAV: 11 -0.111713003634E+03 -0.16972E-05 -0.32148E-07 248 0.204E-03
68 F= -.11171300E+03 E0= -.11170673E+03 d E =-.708752E-02 mag= 1.7441
curvature: -4.01 expect dE=-0.576E-01 dE for cont linesearch -0.250E-05
trial: gam= 0.83318 g(F)= 0.144E-01 g(S)= 0.000E+00 ort = 0.332E-03 (trialstep = 0.375E+00)
search vector abs. value= 0.138E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111714178308E+03 -0.11764E-02 -0.11197E+00 216 0.403E+00 0.271E-01
DAV: 2 -0.111715521735E+03 -0.13434E-02 -0.22987E-02 240 0.517E-01 0.187E-01
DAV: 3 -0.111715530554E+03 -0.88184E-05 -0.10535E-03 232 0.119E-01 0.126E-01
DAV: 4 -0.111715631918E+03 -0.10136E-03 -0.75139E-04 248 0.856E-02 0.268E-01
DAV: 5 -0.111715229860E+03 0.40206E-03 -0.93166E-05 232 0.402E-02 0.205E-01
DAV: 6 -0.111715130106E+03 0.99754E-04 -0.44433E-04 240 0.495E-02 0.110E-01
DAV: 7 -0.111715605818E+03 -0.47571E-03 -0.11132E-04 252 0.385E-02 0.399E-02
DAV: 8 -0.111715610789E+03 -0.49718E-05 -0.14582E-04 228 0.266E-02 0.488E-02
DAV: 9 -0.111715692410E+03 -0.81621E-04 -0.11659E-04 224 0.198E-02 0.443E-02
DAV: 10 -0.111715713167E+03 -0.20757E-04 -0.93536E-05 240 0.191E-02 0.287E-02
DAV: 11 -0.111715668786E+03 0.44381E-04 -0.19995E-04 232 0.230E-02 0.179E-02
DAV: 12 -0.111715726785E+03 -0.58000E-04 -0.53614E-05 224 0.163E-02 0.643E-03
DAV: 13 -0.111715764762E+03 -0.37977E-04 -0.78294E-06 212 0.605E-03 0.453E-03
DAV: 14 -0.111715788084E+03 -0.23322E-04 -0.89769E-07 192 0.366E-03 0.114E-03
DAV: 15 -0.111715801885E+03 -0.13800E-04 -0.67679E-07 196 0.206E-03 0.700E-04
DAV: 16 -0.111715809939E+03 -0.80548E-05 -0.12563E-07 224 0.114E-03
69 F= -.11171581E+03 E0= -.11170955E+03 d E =-.280631E-02 mag= 1.7425
trial-energy change: -0.002806 1 .order -0.002754 -0.005494 -0.000015
step: 0.3760(harm= 0.3761) dis= 0.00824 next Energy= -111.715810 (dE=-0.281E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111715819364E+03 -0.17479E-04 -0.75240E-06 192 0.106E-02 0.777E-04
DAV: 2 -0.111715823347E+03 -0.39830E-05 -0.44024E-07 240 0.267E-03
70 F= -.11171582E+03 E0= -.11170956E+03 d E =-.281971E-02 mag= 1.7424
curvature: -1.76 expect dE=-0.140E-01 dE for cont linesearch -0.495E-07
trial: gam= 0.59050 g(F)= 0.792E-02 g(S)= 0.000E+00 ort =-0.622E-04 (trialstep = 0.375E+00)
search vector abs. value= 0.558E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111717603279E+03 -0.17839E-02 -0.40797E-01 216 0.245E+00 0.165E-01
DAV: 2 -0.111718064835E+03 -0.46156E-03 -0.77508E-03 232 0.304E-01 0.117E-01
DAV: 3 -0.111718028157E+03 0.36677E-04 -0.44352E-04 248 0.806E-02 0.934E-02
DAV: 4 -0.111718035573E+03 -0.74151E-05 -0.26950E-04 232 0.514E-02 0.674E-02
DAV: 5 -0.111718019799E+03 0.15773E-04 -0.21822E-04 252 0.383E-02 0.152E-01
DAV: 6 -0.111717882417E+03 0.13738E-03 -0.12542E-04 224 0.346E-02 0.589E-02
DAV: 7 -0.111717986830E+03 -0.10441E-03 -0.10215E-04 260 0.340E-02 0.539E-02
DAV: 8 -0.111718025747E+03 -0.38917E-04 -0.10603E-04 236 0.169E-02 0.407E-02
DAV: 9 -0.111718067921E+03 -0.42174E-04 -0.92904E-05 216 0.225E-02 0.283E-02
DAV: 10 -0.111718070846E+03 -0.29248E-05 -0.76672E-05 256 0.172E-02
71 F= -.11171807E+03 E0= -.11171190E+03 d E =-.224750E-02 mag= 1.7427
trial-energy change: -0.002247 1 .order -0.002277 -0.002958 -0.001597
step: 0.8156(harm= 0.8156) dis= 0.01193 next Energy= -111.719038 (dE=-0.321E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111718264585E+03 -0.19666E-03 -0.56197E-01 224 0.288E+00 0.193E-01
DAV: 2 -0.111718963954E+03 -0.69937E-03 -0.10698E-02 244 0.357E-01 0.139E-01
DAV: 3 -0.111718899799E+03 0.64155E-04 -0.59959E-04 236 0.950E-02 0.112E-01
DAV: 4 -0.111718926061E+03 -0.26262E-04 -0.34068E-04 228 0.600E-02 0.760E-02
DAV: 5 -0.111718918500E+03 0.75607E-05 -0.30398E-04 240 0.475E-02 0.200E-01
DAV: 6 -0.111718683533E+03 0.23497E-03 -0.20265E-04 220 0.447E-02 0.601E-02
DAV: 7 -0.111718910493E+03 -0.22696E-03 -0.87336E-05 252 0.346E-02 0.494E-02
DAV: 8 -0.111718948453E+03 -0.37961E-04 -0.11455E-04 228 0.161E-02 0.405E-02
DAV: 9 -0.111718981341E+03 -0.32888E-04 -0.70680E-05 216 0.199E-02 0.302E-02
DAV: 10 -0.111718985341E+03 -0.39996E-05 -0.73864E-05 248 0.169E-02
72 F= -.11171899E+03 E0= -.11171287E+03 d E =-.316199E-02 mag= 1.7434
curvature: -2.89 expect dE=-0.419E-01 dE for cont linesearch -0.126E-06
trial: gam= 1.79952 g(F)= 0.145E-01 g(S)= 0.000E+00 ort = 0.494E-04 (trialstep = 0.132E+00)
search vector abs. value= 0.196E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111720535948E+03 -0.15546E-02 -0.16161E-01 224 0.152E+00 0.123E-01
DAV: 2 -0.111720641390E+03 -0.10544E-03 -0.33648E-03 240 0.204E-01 0.175E-01
DAV: 3 -0.111720638586E+03 0.28041E-05 -0.36063E-04 220 0.647E-02 0.644E-02
DAV: 4 -0.111720754331E+03 -0.11574E-03 -0.17948E-04 240 0.506E-02 0.140E-01
DAV: 5 -0.111720595219E+03 0.15911E-03 -0.18551E-04 240 0.422E-02 0.870E-02
DAV: 6 -0.111720744253E+03 -0.14903E-03 -0.54889E-05 208 0.271E-02 0.103E-02
DAV: 7 -0.111720781117E+03 -0.36864E-04 -0.68199E-06 224 0.105E-02 0.823E-03
DAV: 8 -0.111720792889E+03 -0.11772E-04 -0.35969E-06 204 0.477E-03 0.747E-03
DAV: 9 -0.111720794720E+03 -0.18314E-05 -0.19656E-06 232 0.273E-03
73 F= -.11172079E+03 E0= -.11171463E+03 d E =-.180938E-02 mag= 1.7441
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001809 1 .order -0.001764 -0.001929 -0.001599
step: 0.5293(harm= 0.7724) dis= 0.01452 next Energy= -111.724615 (dE=-0.563E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111722560293E+03 -0.17674E-02 -0.14533E+00 216 0.457E+00 0.366E-01
DAV: 2 -0.111723004630E+03 -0.44434E-03 -0.29737E-02 248 0.607E-01 0.502E-01
DAV: 3 -0.111723135087E+03 -0.13046E-03 -0.31793E-03 224 0.190E-01 0.182E-01
DAV: 4 -0.111723954518E+03 -0.81943E-03 -0.13778E-03 248 0.141E-01 0.354E-01
DAV: 5 -0.111723158358E+03 0.79616E-03 -0.15214E-03 232 0.120E-01 0.291E-01
DAV: 6 -0.111723645794E+03 -0.48744E-03 -0.55701E-04 220 0.794E-02 0.454E-02
DAV: 7 -0.111723978789E+03 -0.33300E-03 -0.76810E-05 264 0.338E-02 0.296E-02
DAV: 8 -0.111724022854E+03 -0.44065E-04 -0.41349E-05 208 0.165E-02 0.360E-02
DAV: 9 -0.111724032604E+03 -0.97496E-05 -0.49159E-05 232 0.122E-02
74 F= -.11172403E+03 E0= -.11171787E+03 d E =-.504726E-02 mag= 1.7459
curvature: -4.43 expect dE=-0.208E-01 dE for cont linesearch -0.485E-03
ZBRENT: increasing intervall
opt : 1.3234 next Energy= -111.721788 (dE=-0.280E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111715412825E+03 0.86100E-02 -0.58125E+00 212 0.913E+00 0.724E-01
DAV: 2 -0.111718135651E+03 -0.27228E-02 -0.11737E-01 244 0.120E+00 0.967E-01
DAV: 3 -0.111718606974E+03 -0.47132E-03 -0.12330E-02 224 0.375E-01 0.343E-01
DAV: 4 -0.111721316666E+03 -0.27097E-02 -0.42556E-03 240 0.258E-01 0.572E-01
DAV: 5 -0.111719781286E+03 0.15354E-02 -0.54926E-03 236 0.231E-01 0.665E-01
DAV: 6 -0.111719324303E+03 0.45698E-03 -0.23137E-03 220 0.160E-01 0.895E-02
DAV: 7 -0.111721344512E+03 -0.20202E-02 -0.23324E-04 272 0.606E-02 0.367E-02
DAV: 8 -0.111721451050E+03 -0.10654E-03 -0.72095E-05 208 0.237E-02 0.513E-02
DAV: 9 -0.111721477212E+03 -0.26162E-04 -0.77401E-05 256 0.160E-02 0.319E-02
DAV: 10 -0.111721489660E+03 -0.12448E-04 -0.95042E-06 224 0.770E-03 0.302E-02
DAV: 11 -0.111721488514E+03 0.11464E-05 -0.39942E-06 216 0.433E-03
75 F= -.11172149E+03 E0= -.11171534E+03 d E =-.250317E-02 mag= 1.7497
curvature: 20.50 expect dE= 0.545E+00 dE for cont linesearch 0.124E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7666 next Energy= -111.724581 (dE=-0.560E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111721425315E+03 0.64345E-04 -0.28559E+00 216 0.640E+00 0.527E-01
DAV: 2 -0.111720973945E+03 0.45137E-03 -0.61512E-02 240 0.873E-01 0.749E-01
DAV: 3 -0.111722537395E+03 -0.15634E-02 -0.67580E-03 220 0.277E-01 0.331E-01
DAV: 4 -0.111724974708E+03 -0.24373E-02 -0.50608E-03 240 0.242E-01 0.872E-01
DAV: 5 -0.111720699705E+03 0.42750E-02 -0.32883E-03 232 0.180E-01 0.206E-01
DAV: 6 -0.111724358952E+03 -0.36592E-02 -0.12719E-03 228 0.112E-01 0.111E-01
DAV: 7 -0.111724422559E+03 -0.63608E-04 -0.25999E-04 240 0.550E-02 0.617E-02
DAV: 8 -0.111724446414E+03 -0.23855E-04 -0.27346E-04 224 0.342E-02 0.797E-02
DAV: 9 -0.111724542320E+03 -0.95906E-04 -0.25663E-04 216 0.281E-02 0.591E-02
DAV: 10 -0.111724602984E+03 -0.60664E-04 -0.18574E-04 224 0.258E-02 0.432E-02
DAV: 11 -0.111724557759E+03 0.45225E-04 -0.30601E-04 240 0.297E-02 0.218E-02
DAV: 12 -0.111724608224E+03 -0.50466E-04 -0.11037E-04 228 0.227E-02 0.956E-03
DAV: 13 -0.111724673143E+03 -0.64919E-04 -0.17479E-05 192 0.103E-02 0.390E-03
DAV: 14 -0.111724700114E+03 -0.26971E-04 -0.19920E-06 224 0.574E-03 0.163E-03
DAV: 15 -0.111724707490E+03 -0.73761E-05 -0.57547E-07 180 0.316E-03
76 F= -.11172471E+03 E0= -.11171857E+03 d E =-.572215E-02 mag= 1.7483
curvature: -0.91 expect dE=-0.594E-02 dE for cont linesearch -0.152E-06
trial: gam= 0.41225 g(F)= 0.652E-02 g(S)= 0.000E+00 ort = 0.180E-03 (trialstep = 0.259E+00)
search vector abs. value= 0.399E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111725858474E+03 -0.11584E-02 -0.14836E-01 240 0.148E+00 0.118E-01
DAV: 2 -0.111726060360E+03 -0.20189E-03 -0.32379E-03 240 0.196E-01 0.766E-02
DAV: 3 -0.111725956473E+03 0.10389E-03 -0.21922E-04 240 0.538E-02 0.798E-02
DAV: 4 -0.111725995306E+03 -0.38834E-04 -0.83821E-05 224 0.321E-02 0.471E-02
DAV: 5 -0.111726050686E+03 -0.55380E-04 -0.14181E-04 240 0.348E-02 0.143E-01
DAV: 6 -0.111725899540E+03 0.15115E-03 -0.80729E-05 224 0.299E-02 0.114E-02
DAV: 7 -0.111726034829E+03 -0.13529E-03 -0.12641E-05 212 0.138E-02 0.887E-03
DAV: 8 -0.111726048315E+03 -0.13486E-04 -0.25720E-06 204 0.525E-03 0.468E-03
DAV: 9 -0.111726048727E+03 -0.41266E-06 -0.24192E-07 240 0.197E-03
77 F= -.11172605E+03 E0= -.11171987E+03 d E =-.134124E-02 mag= 1.7479
trial-energy change: -0.001341 1 .order -0.001350 -0.001710 -0.000990
step: 0.6151(harm= 0.6151) dis= 0.00693 next Energy= -111.726737 (dE=-0.203E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111726333211E+03 -0.28490E-03 -0.27981E-01 216 0.203E+00 0.163E-01
DAV: 2 -0.111726714128E+03 -0.38092E-03 -0.60971E-03 232 0.270E-01 0.108E-01
DAV: 3 -0.111726524184E+03 0.18994E-03 -0.42752E-04 240 0.742E-02 0.112E-01
DAV: 4 -0.111726590105E+03 -0.65922E-04 -0.15901E-04 232 0.445E-02 0.696E-02
DAV: 5 -0.111726687530E+03 -0.97425E-04 -0.28329E-04 232 0.491E-02 0.201E-01
DAV: 6 -0.111726428040E+03 0.25949E-03 -0.15496E-04 224 0.412E-02 0.165E-02
DAV: 7 -0.111726665103E+03 -0.23706E-03 -0.22807E-05 200 0.185E-02 0.122E-02
DAV: 8 -0.111726690551E+03 -0.25449E-04 -0.30465E-06 196 0.716E-03 0.600E-03
DAV: 9 -0.111726701380E+03 -0.10828E-04 -0.12931E-06 200 0.432E-03 0.399E-03
DAV: 10 -0.111726712518E+03 -0.11139E-04 -0.14682E-06 208 0.417E-03 0.393E-03
DAV: 11 -0.111726713264E+03 -0.74553E-06 -0.96982E-07 184 0.258E-03
78 F= -.11172671E+03 E0= -.11172048E+03 d E =-.200577E-02 mag= 1.7470
curvature: -1.86 expect dE=-0.998E-02 dE for cont linesearch -0.547E-08
trial: gam= 0.83233 g(F)= 0.536E-02 g(S)= 0.000E+00 ort = 0.108E-04 (trialstep = 0.330E+00)
search vector abs. value= 0.330E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111727939605E+03 -0.12271E-02 -0.18940E-01 212 0.165E+00 0.115E-01
DAV: 2 -0.111728166253E+03 -0.22665E-03 -0.39611E-03 240 0.210E-01 0.727E-02
DAV: 3 -0.111728148378E+03 0.17875E-04 -0.16686E-04 240 0.467E-02 0.591E-02
DAV: 4 -0.111728165083E+03 -0.16705E-04 -0.17055E-04 232 0.353E-02 0.996E-02
DAV: 5 -0.111728137961E+03 0.27122E-04 -0.77357E-05 232 0.263E-02 0.741E-02
DAV: 6 -0.111728105194E+03 0.32767E-04 -0.75097E-05 240 0.220E-02 0.658E-02
DAV: 7 -0.111728133931E+03 -0.28737E-04 -0.61864E-05 232 0.292E-02 0.375E-02
DAV: 8 -0.111728168293E+03 -0.34362E-04 -0.39170E-05 208 0.135E-02 0.252E-02
DAV: 9 -0.111728180246E+03 -0.11953E-04 -0.48020E-05 204 0.171E-02 0.193E-02
DAV: 10 -0.111728187837E+03 -0.75903E-05 -0.26016E-05 240 0.112E-02
79 F= -.11172819E+03 E0= -.11172198E+03 d E =-.147457E-02 mag= 1.7464
trial-energy change: -0.001475 1 .order -0.001484 -0.001775 -0.001192
step: 1.0050(harm= 1.0050) dis= 0.01048 next Energy= -111.729414 (dE=-0.270E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111728306337E+03 -0.12609E-03 -0.79004E-01 220 0.338E+00 0.236E-01
DAV: 2 -0.111729302925E+03 -0.99659E-03 -0.16476E-02 240 0.428E-01 0.150E-01
DAV: 3 -0.111729246755E+03 0.56170E-04 -0.74670E-04 256 0.955E-02 0.125E-01
DAV: 4 -0.111729264245E+03 -0.17490E-04 -0.71284E-04 232 0.705E-02 0.197E-01
DAV: 5 -0.111729163346E+03 0.10090E-03 -0.31795E-04 232 0.509E-02 0.143E-01
DAV: 6 -0.111729073304E+03 0.90042E-04 -0.33325E-04 248 0.453E-02 0.150E-01
DAV: 7 -0.111729032492E+03 0.40811E-04 -0.36652E-04 232 0.666E-02 0.931E-02
DAV: 8 -0.111729223316E+03 -0.19082E-03 -0.21117E-04 224 0.314E-02 0.595E-02
DAV: 9 -0.111729285933E+03 -0.62617E-04 -0.31351E-04 232 0.419E-02 0.433E-02
DAV: 10 -0.111729322835E+03 -0.36902E-04 -0.15964E-04 256 0.263E-02 0.246E-02
DAV: 11 -0.111729262794E+03 0.60041E-04 -0.23800E-04 216 0.274E-02 0.130E-02
DAV: 12 -0.111729379000E+03 -0.11621E-03 -0.14016E-05 220 0.119E-02 0.567E-03
DAV: 13 -0.111729384331E+03 -0.53314E-05 -0.11263E-05 208 0.764E-03
80 F= -.11172938E+03 E0= -.11172320E+03 d E =-.267107E-02 mag= 1.7454
curvature: -3.09 expect dE=-0.296E-01 dE for cont linesearch -0.391E-07
trial: gam= 1.78424 g(F)= 0.960E-02 g(S)= 0.000E+00 ort = 0.205E-04 (trialstep = 0.134E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111730355244E+03 -0.97624E-03 -0.10420E-01 248 0.123E+00 0.945E-02
DAV: 2 -0.111730441184E+03 -0.85939E-04 -0.23394E-03 232 0.167E-01 0.116E-01
DAV: 3 -0.111730441277E+03 -0.93237E-07 -0.19920E-04 232 0.494E-02 0.582E-02
DAV: 4 -0.111730467958E+03 -0.26681E-04 -0.12585E-04 240 0.356E-02 0.816E-02
DAV: 5 -0.111730425459E+03 0.42499E-04 -0.85054E-05 232 0.265E-02 0.803E-02
DAV: 6 -0.111730443644E+03 -0.18184E-04 -0.73383E-05 216 0.219E-02 0.425E-02
DAV: 7 -0.111730390510E+03 0.53133E-04 -0.11733E-04 240 0.269E-02 0.272E-02
DAV: 8 -0.111730459204E+03 -0.68694E-04 -0.64363E-05 228 0.138E-02 0.332E-02
DAV: 9 -0.111730473383E+03 -0.14179E-04 -0.76912E-05 220 0.191E-02 0.200E-02
DAV: 10 -0.111730476914E+03 -0.35309E-05 -0.52286E-05 236 0.142E-02
81 F= -.11173048E+03 E0= -.11172435E+03 d E =-.109258E-02 mag= 1.7454
trial-energy change: -0.001093 1 .order -0.001082 -0.001290 -0.000874
step: 0.4155(harm= 0.4155) dis= 0.00817 next Energy= -111.731386 (dE=-0.200E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111730877496E+03 -0.40411E-03 -0.46147E-01 216 0.259E+00 0.198E-01
DAV: 2 -0.111731266028E+03 -0.38853E-03 -0.10300E-02 240 0.351E-01 0.246E-01
DAV: 3 -0.111731248196E+03 0.17832E-04 -0.87585E-04 224 0.103E-01 0.121E-01
DAV: 4 -0.111731367956E+03 -0.11976E-03 -0.53784E-04 248 0.738E-02 0.168E-01
DAV: 5 -0.111731194730E+03 0.17323E-03 -0.37719E-04 240 0.550E-02 0.169E-01
DAV: 6 -0.111731235248E+03 -0.40519E-04 -0.32321E-04 232 0.458E-02 0.876E-02
DAV: 7 -0.111731045601E+03 0.18965E-03 -0.49369E-04 240 0.552E-02 0.527E-02
DAV: 8 -0.111731284114E+03 -0.23851E-03 -0.26920E-04 240 0.273E-02 0.693E-02
DAV: 9 -0.111731339457E+03 -0.55343E-04 -0.34025E-04 232 0.398E-02 0.418E-02
DAV: 10 -0.111731350821E+03 -0.11364E-04 -0.22144E-04 244 0.290E-02 0.193E-02
DAV: 11 -0.111731333060E+03 0.17761E-04 -0.19179E-04 248 0.230E-02 0.884E-03
DAV: 12 -0.111731425736E+03 -0.92676E-04 -0.14833E-05 228 0.971E-03 0.731E-03
DAV: 13 -0.111731442237E+03 -0.16501E-04 -0.23151E-06 204 0.444E-03 0.219E-03
DAV: 14 -0.111731449670E+03 -0.74331E-05 -0.33103E-07 216 0.211E-03
82 F= -.11173145E+03 E0= -.11172534E+03 d E =-.206534E-02 mag= 1.7459
curvature: -2.48 expect dE=-0.137E-01 dE for cont linesearch -0.108E-05
trial: gam= 0.55881 g(F)= 0.553E-02 g(S)= 0.000E+00 ort = 0.224E-03 (trialstep = 0.190E+00)
search vector abs. value= 0.416E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111732260573E+03 -0.81834E-03 -0.75436E-02 240 0.105E+00 0.919E-02
DAV: 2 -0.111732268825E+03 -0.82516E-05 -0.17601E-03 240 0.151E-01 0.136E-01
DAV: 3 -0.111732260765E+03 0.80603E-05 -0.20701E-04 240 0.506E-02 0.534E-02
DAV: 4 -0.111732300835E+03 -0.40070E-04 -0.13667E-04 248 0.428E-02 0.982E-02
DAV: 5 -0.111732244266E+03 0.56569E-04 -0.10372E-04 240 0.312E-02 0.653E-02
DAV: 6 -0.111732303065E+03 -0.58799E-04 -0.50508E-05 216 0.208E-02 0.261E-02
DAV: 7 -0.111732311437E+03 -0.83720E-05 -0.23747E-05 236 0.146E-02
83 F= -.11173231E+03 E0= -.11172623E+03 d E =-.861767E-03 mag= 1.7463
trial-energy change: -0.000862 1 .order -0.000882 -0.001075 -0.000690
step: 0.5312(harm= 0.5312) dis= 0.00630 next Energy= -111.732951 (dE=-0.150E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111732643835E+03 -0.34077E-03 -0.24242E-01 224 0.187E+00 0.156E-01
DAV: 2 -0.111732746819E+03 -0.10298E-03 -0.52886E-03 240 0.261E-01 0.209E-01
DAV: 3 -0.111732723961E+03 0.22858E-04 -0.54998E-04 232 0.845E-02 0.797E-02
DAV: 4 -0.111732818681E+03 -0.94719E-04 -0.31232E-04 248 0.722E-02 0.160E-01
DAV: 5 -0.111732663256E+03 0.15542E-03 -0.34005E-04 228 0.578E-02 0.142E-01
DAV: 6 -0.111732768843E+03 -0.10559E-03 -0.12189E-04 228 0.383E-02 0.183E-02
DAV: 7 -0.111732864014E+03 -0.95171E-04 -0.15457E-05 228 0.157E-02 0.117E-02
DAV: 8 -0.111732868158E+03 -0.41433E-05 -0.29860E-06 204 0.692E-03
84 F= -.11173287E+03 E0= -.11172672E+03 d E =-.141849E-02 mag= 1.7467
curvature: -1.96 expect dE=-0.636E-02 dE for cont linesearch -0.637E-05
trial: gam= 0.68468 g(F)= 0.325E-02 g(S)= 0.000E+00 ort =-0.368E-03 (trialstep = 0.258E+00)
search vector abs. value= 0.223E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111733499837E+03 -0.63582E-03 -0.69682E-02 236 0.998E-01 0.755E-02
DAV: 2 -0.111733534478E+03 -0.34641E-04 -0.12208E-03 240 0.122E-01 0.534E-02
DAV: 3 -0.111733552124E+03 -0.17646E-04 -0.87621E-05 220 0.350E-02 0.372E-02
DAV: 4 -0.111733559140E+03 -0.70159E-05 -0.55694E-05 248 0.246E-02
85 F= -.11173356E+03 E0= -.11172725E+03 d E =-.690983E-03 mag= 1.7464
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000691 1 .order -0.000679 -0.000775 -0.000582
step: 1.0335(harm= 1.0375) dis= 0.00977 next Energy= -111.734424 (dE=-0.156E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111733975811E+03 -0.42369E-03 -0.62657E-01 232 0.299E+00 0.238E-01
DAV: 2 -0.111734388950E+03 -0.41314E-03 -0.11051E-02 224 0.370E-01 0.172E-01
DAV: 3 -0.111734291774E+03 0.97177E-04 -0.75622E-04 224 0.110E-01 0.111E-01
DAV: 4 -0.111734392989E+03 -0.10122E-03 -0.41631E-04 260 0.813E-02 0.140E-01
DAV: 5 -0.111734344255E+03 0.48734E-04 -0.50263E-04 232 0.688E-02 0.233E-01
DAV: 6 -0.111734221579E+03 0.12268E-03 -0.28645E-04 232 0.543E-02 0.237E-02
DAV: 7 -0.111734451970E+03 -0.23039E-03 -0.54242E-05 240 0.239E-02 0.174E-02
DAV: 8 -0.111734488857E+03 -0.36888E-04 -0.20232E-05 212 0.965E-03 0.184E-02
DAV: 9 -0.111734483083E+03 0.57747E-05 -0.87168E-07 224 0.368E-03
86 F= -.11173448E+03 E0= -.11172831E+03 d E =-.161493E-02 mag= 1.7462
curvature: -3.85 expect dE=-0.159E-01 dE for cont linesearch -0.555E-05
trial: gam= 0.98721 g(F)= 0.414E-02 g(S)= 0.000E+00 ort = 0.179E-03 (trialstep = 0.351E+00)
search vector abs. value= 0.262E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111735485382E+03 -0.99652E-03 -0.14577E-01 216 0.149E+00 0.121E-01
DAV: 2 -0.111735345179E+03 0.14020E-03 -0.29271E-03 232 0.195E-01 0.140E-01
DAV: 3 -0.111735518854E+03 -0.17368E-03 -0.30529E-04 220 0.580E-02 0.673E-02
DAV: 4 -0.111735655159E+03 -0.13631E-03 -0.26902E-04 240 0.452E-02 0.205E-01
DAV: 5 -0.111735361331E+03 0.29383E-03 -0.18595E-04 232 0.429E-02 0.294E-02
DAV: 6 -0.111735615704E+03 -0.25437E-03 -0.38031E-05 224 0.228E-02 0.212E-02
DAV: 7 -0.111735637545E+03 -0.21842E-04 -0.65016E-06 200 0.105E-02 0.736E-03
DAV: 8 -0.111735650333E+03 -0.12788E-04 -0.11288E-05 208 0.585E-03 0.101E-02
DAV: 9 -0.111735652816E+03 -0.24825E-05 -0.25237E-06 184 0.329E-03
87 F= -.11173565E+03 E0= -.11172950E+03 d E =-.116973E-02 mag= 1.7455
trial-energy change: -0.001170 1 .order -0.001151 -0.001517 -0.000786
step: 0.7290(harm= 0.7290) dis= 0.00762 next Energy= -111.736057 (dE=-0.157E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111735923699E+03 -0.27337E-03 -0.16814E-01 216 0.161E+00 0.128E-01
DAV: 2 -0.111735780698E+03 0.14300E-03 -0.33799E-03 232 0.208E-01 0.147E-01
DAV: 3 -0.111735939616E+03 -0.15892E-03 -0.33728E-04 224 0.607E-02 0.782E-02
DAV: 4 -0.111736051842E+03 -0.11223E-03 -0.32632E-04 232 0.449E-02 0.182E-01
DAV: 5 -0.111735819954E+03 0.23189E-03 -0.16608E-04 224 0.397E-02 0.585E-02
DAV: 6 -0.111736012569E+03 -0.19262E-03 -0.10140E-04 212 0.258E-02 0.522E-02
DAV: 7 -0.111735969556E+03 0.43013E-04 -0.89344E-05 240 0.267E-02 0.210E-02
DAV: 8 -0.111736031857E+03 -0.62300E-04 -0.74252E-05 216 0.151E-02 0.317E-02
DAV: 9 -0.111736049330E+03 -0.17474E-04 -0.73443E-05 208 0.165E-02 0.231E-02
DAV: 10 -0.111736051400E+03 -0.20697E-05 -0.60485E-05 224 0.144E-02
88 F= -.11173605E+03 E0= -.11172988E+03 d E =-.156832E-02 mag= 1.7448
curvature: -2.21 expect dE=-0.786E-02 dE for cont linesearch -0.958E-08
trial: gam= 0.97533 g(F)= 0.356E-02 g(S)= 0.000E+00 ort = 0.107E-04 (trialstep = 0.392E+00)
search vector abs. value= 0.285E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111736788535E+03 -0.73920E-03 -0.26412E-01 232 0.199E+00 0.135E-01
DAV: 2 -0.111737106387E+03 -0.31785E-03 -0.52124E-03 244 0.249E-01 0.117E-01
DAV: 3 -0.111736955019E+03 0.15137E-03 -0.35017E-04 248 0.699E-02 0.107E-01
DAV: 4 -0.111737009675E+03 -0.54656E-04 -0.16525E-04 224 0.448E-02 0.901E-02
DAV: 5 -0.111737060382E+03 -0.50707E-04 -0.31043E-04 232 0.447E-02 0.178E-01
DAV: 6 -0.111736892580E+03 0.16780E-03 -0.16553E-04 224 0.421E-02 0.416E-02
DAV: 7 -0.111737072518E+03 -0.17994E-03 -0.44559E-05 216 0.262E-02 0.302E-02
DAV: 8 -0.111737097686E+03 -0.25168E-04 -0.48429E-05 224 0.130E-02 0.267E-02
DAV: 9 -0.111737109479E+03 -0.11793E-04 -0.38428E-05 212 0.158E-02 0.205E-02
DAV: 10 -0.111737112958E+03 -0.34791E-05 -0.24442E-05 216 0.109E-02
89 F= -.11173711E+03 E0= -.11173096E+03 d E =-.106156E-02 mag= 1.7441
trial-energy change: -0.001062 1 .order -0.001053 -0.001400 -0.000706
step: 0.7919(harm= 0.7919) dis= 0.00780 next Energy= -111.737464 (dE=-0.141E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111737142931E+03 -0.33452E-04 -0.27372E-01 232 0.202E+00 0.137E-01
DAV: 2 -0.111737462508E+03 -0.31958E-03 -0.54114E-03 232 0.254E-01 0.124E-01
DAV: 3 -0.111737302065E+03 0.16044E-03 -0.36828E-04 240 0.715E-02 0.107E-01
DAV: 4 -0.111737360843E+03 -0.58777E-04 -0.16250E-04 232 0.466E-02 0.973E-02
DAV: 5 -0.111737400834E+03 -0.39991E-04 -0.32495E-04 232 0.471E-02 0.186E-01
DAV: 6 -0.111737239253E+03 0.16158E-03 -0.16787E-04 224 0.433E-02 0.344E-02
DAV: 7 -0.111737437791E+03 -0.19854E-03 -0.33519E-05 208 0.234E-02 0.252E-02
DAV: 8 -0.111737459879E+03 -0.22089E-04 -0.31758E-05 208 0.128E-02 0.214E-02
DAV: 9 -0.111737467259E+03 -0.73796E-05 -0.23542E-05 196 0.127E-02
90 F= -.11173747E+03 E0= -.11173121E+03 d E =-.141586E-02 mag= 1.7435
curvature: -3.16 expect dE=-0.113E-01 dE for cont linesearch -0.175E-06
trial: gam= 0.94714 g(F)= 0.358E-02 g(S)= 0.000E+00 ort = 0.397E-04 (trialstep = 0.461E+00)
search vector abs. value= 0.292E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111737756441E+03 -0.29656E-03 -0.42715E-01 216 0.252E+00 0.195E-01
DAV: 2 -0.111738203246E+03 -0.44681E-03 -0.97690E-03 232 0.348E-01 0.256E-01
DAV: 3 -0.111738037336E+03 0.16591E-03 -0.84883E-04 232 0.104E-01 0.108E-01
DAV: 4 -0.111738162809E+03 -0.12547E-03 -0.42210E-04 244 0.774E-02 0.162E-01
DAV: 5 -0.111738064777E+03 0.98033E-04 -0.46630E-04 232 0.626E-02 0.195E-01
DAV: 6 -0.111738021391E+03 0.43386E-04 -0.30919E-04 232 0.533E-02 0.613E-02
DAV: 7 -0.111738143559E+03 -0.12217E-03 -0.13649E-04 236 0.387E-02 0.237E-02
DAV: 8 -0.111738215555E+03 -0.71996E-04 -0.13060E-04 248 0.168E-02 0.453E-02
DAV: 9 -0.111738235106E+03 -0.19551E-04 -0.86968E-05 224 0.195E-02 0.327E-02
DAV: 10 -0.111738242590E+03 -0.74835E-05 -0.98425E-05 248 0.191E-02
91 F= -.11173824E+03 E0= -.11173199E+03 d E =-.775331E-03 mag= 1.7433
trial-energy change: -0.000775 1 .order -0.000780 -0.001666 0.000106
step: 0.4331(harm= 0.4331) dis= 0.00459 next Energy= -111.738251 (dE=-0.783E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111738225505E+03 0.96019E-05 -0.16207E-03 244 0.156E-01 0.164E-02
DAV: 2 -0.111738271407E+03 -0.45902E-04 -0.52712E-05 232 0.255E-02 0.236E-02
DAV: 3 -0.111738280533E+03 -0.91262E-05 -0.68640E-06 192 0.855E-03
92 F= -.11173828E+03 E0= -.11173205E+03 d E =-.813274E-03 mag= 1.7432
curvature: -1.75 expect dE=-0.406E-02 dE for cont linesearch -0.131E-07
trial: gam= 0.67389 g(F)= 0.232E-02 g(S)= 0.000E+00 ort =-0.148E-04 (trialstep = 0.455E+00)
search vector abs. value= 0.156E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111738568343E+03 -0.29694E-03 -0.20336E-01 216 0.171E+00 0.120E-01
DAV: 2 -0.111738841486E+03 -0.27314E-03 -0.42987E-03 244 0.223E-01 0.837E-02
DAV: 3 -0.111738769005E+03 0.72481E-04 -0.20511E-04 240 0.617E-02 0.867E-02
DAV: 4 -0.111738800197E+03 -0.31192E-04 -0.12164E-04 228 0.368E-02 0.464E-02
DAV: 5 -0.111738807410E+03 -0.72128E-05 -0.14706E-04 240 0.328E-02 0.118E-01
DAV: 6 -0.111738734877E+03 0.72533E-04 -0.89065E-05 232 0.302E-02 0.431E-02
DAV: 7 -0.111738820990E+03 -0.86113E-04 -0.27778E-05 204 0.204E-02 0.215E-02
DAV: 8 -0.111738820337E+03 0.65239E-06 -0.23737E-05 232 0.157E-02
93 F= -.11173882E+03 E0= -.11173239E+03 d E =-.539804E-03 mag= 1.7430
trial-energy change: -0.000540 1 .order -0.000561 -0.001052 -0.000071
step: 0.4881(harm= 0.4881) dis= 0.00397 next Energy= -111.738845 (dE=-0.564E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111738833511E+03 -0.12521E-04 -0.10787E-03 216 0.126E-01 0.179E-02
DAV: 2 -0.111738847921E+03 -0.14410E-04 -0.65402E-05 240 0.196E-02 0.279E-02
DAV: 3 -0.111738814826E+03 0.33095E-04 -0.11756E-05 176 0.788E-03 0.260E-02
DAV: 4 -0.111738794457E+03 0.20369E-04 -0.12126E-05 200 0.622E-03 0.261E-02
DAV: 5 -0.111738830158E+03 -0.35702E-04 -0.29124E-06 184 0.445E-03 0.324E-02
DAV: 6 -0.111738839065E+03 -0.89063E-05 -0.53985E-06 200 0.533E-03
94 F= -.11173884E+03 E0= -.11173242E+03 d E =-.558532E-03 mag= 1.7429
curvature: -1.64 expect dE=-0.310E-02 dE for cont linesearch -0.333E-10
trial: gam= 0.80702 g(F)= 0.189E-02 g(S)= 0.000E+00 ort =-0.561E-06 (trialstep = 0.462E+00)
search vector abs. value= 0.120E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111739327996E+03 -0.49784E-03 -0.14386E-01 232 0.146E+00 0.100E-01
DAV: 2 -0.111739464936E+03 -0.13694E-03 -0.27774E-03 240 0.183E-01 0.889E-02
DAV: 3 -0.111739509130E+03 -0.44194E-04 -0.17241E-04 232 0.464E-02 0.481E-02
DAV: 4 -0.111739522409E+03 -0.13279E-04 -0.77706E-05 244 0.338E-02 0.877E-02
DAV: 5 -0.111739467482E+03 0.54927E-04 -0.96381E-05 240 0.298E-02 0.738E-02
DAV: 6 -0.111739499927E+03 -0.32445E-04 -0.38568E-05 216 0.209E-02 0.130E-02
DAV: 7 -0.111739529682E+03 -0.29756E-04 -0.62676E-06 212 0.104E-02 0.137E-02
DAV: 8 -0.111739536822E+03 -0.71394E-05 -0.53744E-06 184 0.597E-03
95 F= -.11173954E+03 E0= -.11173327E+03 d E =-.697757E-03 mag= 1.7428
trial-energy change: -0.000698 1 .order -0.000693 -0.000871 -0.000514
step: 1.1278(harm= 1.1278) dis= 0.00740 next Energy= -111.739903 (dE=-0.106E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111739545902E+03 -0.16219E-04 -0.29962E-01 212 0.211E+00 0.147E-01
DAV: 2 -0.111739660698E+03 -0.11480E-03 -0.59053E-03 228 0.268E-01 0.159E-01
DAV: 3 -0.111739792353E+03 -0.13165E-03 -0.43224E-04 212 0.710E-02 0.740E-02
DAV: 4 -0.111739851267E+03 -0.58914E-04 -0.21992E-04 240 0.522E-02 0.170E-01
DAV: 5 -0.111739688160E+03 0.16311E-03 -0.23921E-04 240 0.470E-02 0.839E-02
DAV: 6 -0.111739846816E+03 -0.15866E-03 -0.65866E-05 220 0.293E-02 0.176E-02
DAV: 7 -0.111739872533E+03 -0.25717E-04 -0.10663E-05 208 0.136E-02 0.167E-02
DAV: 8 -0.111739885521E+03 -0.12988E-04 -0.12844E-05 188 0.738E-03 0.102E-02
DAV: 9 -0.111739892010E+03 -0.64897E-05 -0.39240E-06 176 0.421E-03
96 F= -.11173989E+03 E0= -.11173364E+03 d E =-.105295E-02 mag= 1.7426
curvature: -3.59 expect dE=-0.607E-02 dE for cont linesearch -0.402E-07
trial: gam= 0.83235 g(F)= 0.169E-02 g(S)= 0.000E+00 ort =-0.116E-04 (trialstep = 0.595E+00)
search vector abs. value= 0.100E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111739788580E+03 0.96941E-04 -0.27184E-01 216 0.206E+00 0.153E-01
DAV: 2 -0.111740192747E+03 -0.40417E-03 -0.70594E-03 248 0.294E-01 0.226E-01
DAV: 3 -0.111740067431E+03 0.12532E-03 -0.57257E-04 248 0.806E-02 0.763E-02
DAV: 4 -0.111740140286E+03 -0.72855E-04 -0.22150E-04 244 0.517E-02 0.147E-01
DAV: 5 -0.111740100469E+03 0.39817E-04 -0.22272E-04 232 0.449E-02 0.104E-01
DAV: 6 -0.111740181157E+03 -0.80688E-04 -0.15827E-04 224 0.359E-02 0.445E-02
DAV: 7 -0.111740212588E+03 -0.31431E-04 -0.65623E-05 232 0.235E-02 0.254E-02
DAV: 8 -0.111740228204E+03 -0.15616E-04 -0.51556E-05 244 0.172E-02 0.323E-02
DAV: 9 -0.111740248956E+03 -0.20752E-04 -0.75230E-05 216 0.168E-02 0.228E-02
DAV: 10 -0.111740252307E+03 -0.33505E-05 -0.51341E-05 244 0.138E-02
97 F= -.11174025E+03 E0= -.11173399E+03 d E =-.360296E-03 mag= 1.7423
trial-energy change: -0.000360 1 .order -0.000376 -0.000999 0.000247
step: 0.4770(harm= 0.4770) dis= 0.00289 next Energy= -111.740293 (dE=-0.401E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111740250768E+03 -0.18120E-05 -0.10738E-02 240 0.410E-01 0.306E-02
DAV: 2 -0.111740289462E+03 -0.38693E-04 -0.28609E-04 232 0.596E-02 0.437E-02
DAV: 3 -0.111740302835E+03 -0.13373E-04 -0.23204E-05 208 0.163E-02 0.161E-02
DAV: 4 -0.111740312999E+03 -0.10164E-04 -0.11433E-05 212 0.108E-02 0.312E-02
DAV: 5 -0.111740308511E+03 0.44877E-05 -0.68945E-06 192 0.859E-03
98 F= -.11174031E+03 E0= -.11173409E+03 d E =-.416501E-03 mag= 1.7423
curvature: -1.42 expect dE=-0.115E-02 dE for cont linesearch -0.128E-06
trial: gam= 0.47772 g(F)= 0.809E-03 g(S)= 0.000E+00 ort =-0.301E-04 (trialstep = 0.571E+00)
search vector abs. value= 0.306E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111740429861E+03 -0.11686E-03 -0.79486E-02 224 0.112E+00 0.820E-02
DAV: 2 -0.111740548404E+03 -0.11854E-03 -0.21006E-03 240 0.158E-01 0.137E-01
DAV: 3 -0.111740481262E+03 0.67142E-04 -0.18030E-04 240 0.454E-02 0.476E-02
DAV: 4 -0.111740503966E+03 -0.22704E-04 -0.93035E-05 244 0.291E-02 0.781E-02
DAV: 5 -0.111740512015E+03 -0.80489E-05 -0.48561E-05 224 0.201E-02
99 F= -.11174051E+03 E0= -.11173402E+03 d E =-.203504E-03 mag= 1.7421
trial-energy change: -0.000204 1 .order -0.000254 -0.000454 -0.000054
step: 0.6492(harm= 0.6492) dis= 0.00244 next Energy= -111.740567 (dE=-0.258E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111740541739E+03 -0.37773E-04 -0.14668E-03 224 0.152E-01 0.456E-02
DAV: 2 -0.111740539611E+03 0.21284E-05 -0.10318E-04 260 0.269E-02 0.466E-02
DAV: 3 -0.111740523447E+03 0.16163E-04 -0.11105E-05 224 0.837E-03 0.439E-02
DAV: 4 -0.111740515170E+03 0.82770E-05 -0.83662E-05 244 0.192E-02
100 F= -.11174052E+03 E0= -.11173418E+03 d E =-.206659E-03 mag= 1.7416
curvature: -1.25 expect dE=-0.161E-02 dE for cont linesearch -0.165E-07
trial: gam= 1.59075 g(F)= 0.129E-02 g(S)= 0.000E+00 ort =-0.636E-05 (trialstep = 0.199E+00)
search vector abs. value= 0.902E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111740654793E+03 -0.13135E-03 -0.27053E-02 232 0.650E-01 0.103E-01
DAV: 2 -0.111740584132E+03 0.70661E-04 -0.14454E-03 232 0.127E-01 0.215E-01
DAV: 3 -0.111740584821E+03 -0.68903E-06 -0.41912E-04 224 0.606E-02 0.749E-02
DAV: 4 -0.111740652190E+03 -0.67369E-04 -0.10697E-04 244 0.281E-02 0.516E-02
DAV: 5 -0.111740727109E+03 -0.74919E-04 -0.19122E-05 208 0.134E-02 0.320E-02
DAV: 6 -0.111740719549E+03 0.75601E-05 -0.11554E-06 224 0.389E-03
101 F= -.11174072E+03 E0= -.11173443E+03 d E =-.204379E-03 mag= 1.7418
trial-energy change: -0.000204 1 .order -0.000197 -0.000254 -0.000139
step: 0.4407(harm= 0.4407) dis= 0.00283 next Energy= -111.740796 (dE=-0.281E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111740726863E+03 0.24559E-06 -0.39725E-02 212 0.786E-01 0.598E-02
DAV: 2 -0.111740808410E+03 -0.81547E-04 -0.84177E-04 224 0.101E-01 0.432E-02
DAV: 3 -0.111740777800E+03 0.30610E-04 -0.63655E-05 232 0.305E-02 0.514E-02
DAV: 4 -0.111740796126E+03 -0.18326E-04 -0.34529E-05 216 0.189E-02 0.272E-02
DAV: 5 -0.111740818562E+03 -0.22436E-04 -0.48948E-05 244 0.164E-02 0.668E-02
DAV: 6 -0.111740789059E+03 0.29503E-04 -0.19621E-05 216 0.139E-02 0.190E-02
DAV: 7 -0.111740805180E+03 -0.16122E-04 -0.29575E-06 216 0.587E-03 0.181E-02
DAV: 8 -0.111740786100E+03 0.19080E-04 -0.70163E-06 204 0.591E-03 0.207E-02
DAV: 9 -0.111740813630E+03 -0.27530E-04 -0.45639E-05 220 0.150E-02 0.753E-03
DAV: 10 -0.111740824299E+03 -0.10669E-04 -0.61528E-06 208 0.621E-03 0.703E-03
DAV: 11 -0.111740828486E+03 -0.41865E-05 -0.85026E-07 200 0.307E-03
102 F= -.11174083E+03 E0= -.11173455E+03 d E =-.313315E-03 mag= 1.7414
curvature: -1.56 expect dE=-0.120E-02 dE for cont linesearch -0.290E-07
trial: gam= 0.45136 g(F)= 0.771E-03 g(S)= 0.000E+00 ort = 0.130E-04 (trialstep = 0.248E+00)
search vector abs. value= 0.262E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111740971918E+03 -0.14762E-03 -0.12110E-02 252 0.444E-01 0.330E-02
DAV: 2 -0.111740969500E+03 0.24181E-05 -0.28242E-04 232 0.601E-02 0.486E-02
DAV: 3 -0.111740980275E+03 -0.10775E-04 -0.26897E-05 216 0.172E-02 0.174E-02
DAV: 4 -0.111740989543E+03 -0.92683E-05 -0.10748E-05 232 0.103E-02
103 F= -.11174099E+03 E0= -.11173448E+03 d E =-.161057E-03 mag= 1.7413
trial-energy change: -0.000161 1 .order -0.000160 -0.000192 -0.000128
step: 0.7442(harm= 0.7442) dis= 0.00237 next Energy= -111.741118 (dE=-0.289E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741021531E+03 -0.41256E-04 -0.48604E-02 232 0.890E-01 0.636E-02
DAV: 2 -0.111741064104E+03 -0.42573E-04 -0.10614E-03 252 0.117E-01 0.734E-02
DAV: 3 -0.111741073069E+03 -0.89651E-05 -0.80839E-05 232 0.304E-02
104 F= -.11174107E+03 E0= -.11173482E+03 d E =-.244583E-03 mag= 1.7415
curvature: -1.25 expect dE=-0.975E-03 dE for cont linesearch -0.164E-06
trial: gam= 1.05644 g(F)= 0.777E-03 g(S)= 0.000E+00 ort =-0.185E-04 (trialstep = 0.248E+00)
search vector abs. value= 0.366E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741198525E+03 -0.13442E-03 -0.16114E-02 248 0.507E-01 0.662E-02
DAV: 2 -0.111741134402E+03 0.64122E-04 -0.58468E-04 232 0.837E-02 0.132E-01
DAV: 3 -0.111741131266E+03 0.31363E-05 -0.14757E-04 220 0.360E-02 0.504E-02
DAV: 4 -0.111741183537E+03 -0.52271E-04 -0.87201E-05 232 0.262E-02 0.874E-02
DAV: 5 -0.111741182134E+03 0.14021E-05 -0.47421E-05 224 0.206E-02
105 F= -.11174118E+03 E0= -.11173497E+03 d E =-.109065E-03 mag= 1.7414
trial-energy change: -0.000109 1 .order -0.000140 -0.000188 -0.000092
step: 0.4859(harm= 0.4859) dis= 0.00188 next Energy= -111.741257 (dE=-0.184E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741249314E+03 -0.65778E-04 -0.15004E-02 248 0.489E-01 0.421E-02
DAV: 2 -0.111741265732E+03 -0.16417E-04 -0.35382E-04 232 0.649E-02 0.342E-02
DAV: 3 -0.111741264727E+03 0.10050E-05 -0.32233E-05 236 0.164E-02
106 F= -.11174126E+03 E0= -.11173495E+03 d E =-.191658E-03 mag= 1.7413
curvature: -1.17 expect dE=-0.837E-03 dE for cont linesearch -0.157E-06
trial: gam= 0.75424 g(F)= 0.713E-03 g(S)= 0.000E+00 ort = 0.221E-04 (trialstep = 0.296E+00)
search vector abs. value= 0.283E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741378716E+03 -0.11298E-03 -0.17150E-02 236 0.534E-01 0.754E-02
DAV: 2 -0.111741336875E+03 0.41841E-04 -0.70522E-04 236 0.876E-02 0.108E-01
DAV: 3 -0.111741339722E+03 -0.28471E-05 -0.10883E-04 224 0.307E-02 0.684E-02
DAV: 4 -0.111741329948E+03 0.97741E-05 -0.20641E-05 236 0.112E-02
107 F= -.11174133E+03 E0= -.11173503E+03 d E =-.652211E-04 mag= 1.7417
trial-energy change: -0.000065 1 .order -0.000152 -0.000216 -0.000088
step: 0.4999(harm= 0.4999) dis= 0.00161 next Energy= -111.741447 (dE=-0.182E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741347750E+03 -0.80282E-05 -0.81663E-03 240 0.369E-01 0.771E-02
DAV: 2 -0.111741344674E+03 0.30760E-05 -0.40278E-04 232 0.603E-02 0.887E-02
DAV: 3 -0.111741308462E+03 0.36212E-04 -0.46336E-05 216 0.195E-02 0.725E-02
DAV: 4 -0.111741296116E+03 0.12347E-04 -0.25900E-04 240 0.388E-02 0.103E-01
DAV: 5 -0.111741213331E+03 0.82785E-04 -0.17049E-04 240 0.374E-02 0.978E-02
DAV: 6 -0.111741274199E+03 -0.60868E-04 -0.26219E-04 216 0.254E-02 0.390E-02
DAV: 7 -0.111741354655E+03 -0.80455E-04 -0.13272E-04 244 0.199E-02 0.361E-02
DAV: 8 -0.111741381269E+03 -0.26614E-04 -0.52753E-05 216 0.150E-02 0.223E-02
DAV: 9 -0.111741315155E+03 0.66114E-04 -0.22480E-04 232 0.244E-02 0.890E-03
DAV: 10 -0.111741412513E+03 -0.97358E-04 -0.13647E-05 208 0.103E-02 0.478E-03
DAV: 11 -0.111741415557E+03 -0.30444E-05 -0.56863E-06 212 0.461E-03
108 F= -.11174142E+03 E0= -.11173512E+03 d E =-.150831E-03 mag= 1.7418
curvature: -0.97 expect dE=-0.567E-03 dE for cont linesearch -0.726E-05
ZBRENT: interpolating
opt : 0.4329 next Energy= -111.741420 (dE=-0.156E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741426430E+03 -0.13917E-04 -0.88333E-04 252 0.121E-01 0.101E-02
DAV: 2 -0.111741427996E+03 -0.15666E-05 -0.26344E-05 216 0.176E-02
109 F= -.11174143E+03 E0= -.11173522E+03 d E =-.163270E-03 mag= 1.7417
curvature: -0.65 expect dE=-0.279E-03 dE for cont linesearch -0.169E-06
trial: gam= 0.64136 g(F)= 0.428E-03 g(S)= 0.000E+00 ort =-0.271E-04 (trialstep = 0.323E+00)
search vector abs. value= 0.156E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741513882E+03 -0.87452E-04 -0.10977E-02 228 0.426E-01 0.335E-02
DAV: 2 -0.111741524867E+03 -0.10986E-04 -0.32990E-04 244 0.638E-02 0.686E-02
DAV: 3 -0.111741516033E+03 0.88342E-05 -0.38931E-05 224 0.205E-02
110 F= -.11174152E+03 E0= -.11173511E+03 d E =-.880369E-04 mag= 1.7417
trial-energy change: -0.000088 1 .order -0.000104 -0.000133 -0.000075
step: 0.7480(harm= 0.7480) dis= 0.00158 next Energy= -111.741582 (dE=-0.154E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741554396E+03 -0.29528E-04 -0.18901E-02 252 0.558E-01 0.667E-02
DAV: 2 -0.111741527326E+03 0.27070E-04 -0.71664E-04 232 0.883E-02 0.130E-01
DAV: 3 -0.111741500478E+03 0.26847E-04 -0.12121E-04 232 0.336E-02 0.663E-02
DAV: 4 -0.111741516390E+03 -0.15911E-04 -0.20378E-05 252 0.117E-02 0.538E-02
DAV: 5 -0.111741507869E+03 0.85207E-05 -0.19000E-06 232 0.460E-03
111 F= -.11174151E+03 E0= -.11173521E+03 d E =-.798728E-04 mag= 1.7418
curvature: -1.42 expect dE=-0.599E-03 dE for cont linesearch -0.156E-05
trial: gam= 0.81731 g(F)= 0.422E-03 g(S)= 0.000E+00 ort = 0.414E-04 (trialstep = 0.408E+00)
search vector abs. value= 0.153E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741641026E+03 -0.12464E-03 -0.20688E-02 248 0.583E-01 0.599E-02
DAV: 2 -0.111741683959E+03 -0.42933E-04 -0.52973E-04 228 0.804E-02 0.536E-02
DAV: 3 -0.111741666405E+03 0.17554E-04 -0.50062E-05 228 0.232E-02 0.388E-02
DAV: 4 -0.111741669264E+03 -0.28592E-05 -0.37004E-05 252 0.231E-02
112 F= -.11174167E+03 E0= -.11173562E+03 d E =-.161395E-03 mag= 1.7422
trial-energy change: -0.000161 1 .order -0.000125 -0.000186 -0.000065
step: 0.6249(harm= 0.6249) dis= 0.00110 next Energy= -111.741650 (dE=-0.143E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741691554E+03 -0.25149E-04 -0.58950E-03 248 0.310E-01 0.916E-02
DAV: 2 -0.111741419296E+03 0.27226E-03 -0.83953E-04 232 0.838E-02 0.183E-01
DAV: 3 -0.111741545350E+03 -0.12605E-03 -0.29908E-04 220 0.478E-02 0.895E-02
DAV: 4 -0.111741557150E+03 -0.11800E-04 -0.20245E-05 256 0.116E-02 0.768E-02
DAV: 5 -0.111741521276E+03 0.35874E-04 -0.33218E-05 224 0.116E-02 0.436E-02
DAV: 6 -0.111741462307E+03 0.58970E-04 -0.64567E-05 232 0.145E-02 0.497E-02
DAV: 7 -0.111741493032E+03 -0.30726E-04 -0.17922E-05 248 0.799E-03 0.497E-02
DAV: 8 -0.111741386237E+03 0.10680E-03 -0.85930E-04 220 0.513E-02 0.274E-02
DAV: 9 -0.111741653696E+03 -0.26746E-03 -0.61017E-05 216 0.179E-02 0.178E-02
DAV: 10 -0.111741700997E+03 -0.47301E-04 -0.14865E-05 200 0.970E-03 0.107E-02
DAV: 11 -0.111741731224E+03 -0.30227E-04 -0.94962E-06 204 0.792E-03 0.488E-03
DAV: 12 -0.111741733839E+03 -0.26143E-05 -0.73877E-06 196 0.579E-03
113 F= -.11174173E+03 E0= -.11173546E+03 d E =-.225970E-03 mag= 1.7419
curvature: -1.05 expect dE=-0.365E-03 dE for cont linesearch -0.128E-05
trial: gam= 0.80472 g(F)= 0.349E-03 g(S)= 0.000E+00 ort = 0.431E-04 (trialstep = 0.451E+00)
search vector abs. value= 0.141E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741774231E+03 -0.43007E-04 -0.23453E-02 260 0.616E-01 0.516E-02
DAV: 2 -0.111741782738E+03 -0.85063E-05 -0.66319E-04 232 0.921E-02 0.798E-02
DAV: 3 -0.111741791906E+03 -0.91686E-05 -0.71400E-05 216 0.272E-02
114 F= -.11174179E+03 E0= -.11173539E+03 d E =-.580676E-04 mag= 1.7418
trial-energy change: -0.000058 1 .order -0.000079 -0.000173 0.000015
step: 0.4162(harm= 0.4162) dis= 0.00080 next Energy= -111.741814 (dE=-0.798E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741804610E+03 -0.21872E-04 -0.19710E-04 252 0.562E-02 0.515E-02
DAV: 2 -0.111741761326E+03 0.43284E-04 -0.23041E-04 240 0.431E-02 0.118E-01
DAV: 3 -0.111741753446E+03 0.78802E-05 -0.10679E-04 232 0.291E-02 0.444E-02
DAV: 4 -0.111741784475E+03 -0.31029E-04 -0.26533E-05 228 0.133E-02 0.217E-02
DAV: 5 -0.111741814406E+03 -0.29931E-04 -0.46728E-06 192 0.855E-03 0.571E-03
DAV: 6 -0.111741816799E+03 -0.23932E-05 -0.32848E-06 192 0.305E-03
115 F= -.11174182E+03 E0= -.11173555E+03 d E =-.829608E-04 mag= 1.7420
curvature: -0.76 expect dE=-0.230E-03 dE for cont linesearch -0.283E-06
trial: gam= 1.03842 g(F)= 0.301E-03 g(S)= 0.000E+00 ort =-0.228E-04 (trialstep = 0.353E+00)
search vector abs. value= 0.177E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741865467E+03 -0.51060E-04 -0.14218E-02 236 0.480E-01 0.391E-02
DAV: 2 -0.111741867598E+03 -0.21314E-05 -0.36701E-04 232 0.667E-02 0.545E-02
DAV: 3 -0.111741876287E+03 -0.86894E-05 -0.35817E-05 224 0.186E-02
116 F= -.11174188E+03 E0= -.11173550E+03 d E =-.594880E-04 mag= 1.7420
trial-energy change: -0.000059 1 .order -0.000073 -0.000098 -0.000049
step: 0.7025(harm= 0.7025) dis= 0.00189 next Energy= -111.741914 (dE=-0.975E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741891300E+03 -0.23702E-04 -0.13812E-02 252 0.473E-01 0.661E-02
DAV: 2 -0.111741829098E+03 0.62202E-04 -0.52663E-04 248 0.787E-02 0.120E-01
DAV: 3 -0.111741833686E+03 -0.45874E-05 -0.11718E-04 240 0.316E-02 0.508E-02
DAV: 4 -0.111741872798E+03 -0.39113E-04 -0.69129E-05 240 0.208E-02 0.704E-02
DAV: 5 -0.111741857701E+03 0.15097E-04 -0.38816E-05 232 0.193E-02 0.291E-02
DAV: 6 -0.111741874854E+03 -0.17153E-04 -0.22838E-05 208 0.160E-02 0.123E-02
DAV: 7 -0.111741891473E+03 -0.16619E-04 -0.38439E-05 208 0.787E-03 0.162E-02
DAV: 8 -0.111741897029E+03 -0.55557E-05 -0.67517E-06 192 0.528E-03
117 F= -.11174190E+03 E0= -.11173560E+03 d E =-.802293E-04 mag= 1.7422
curvature: -2.24 expect dE=-0.936E-03 dE for cont linesearch -0.236E-06
trial: gam= 0.97927 g(F)= 0.417E-03 g(S)= 0.000E+00 ort =-0.136E-04 (trialstep = 0.359E+00)
search vector abs. value= 0.209E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741968596E+03 -0.77123E-04 -0.15142E-02 232 0.500E-01 0.340E-02
DAV: 2 -0.111741978838E+03 -0.10243E-04 -0.34980E-04 240 0.663E-02 0.480E-02
DAV: 3 -0.111741992075E+03 -0.13237E-04 -0.24270E-05 216 0.168E-02 0.193E-02
DAV: 4 -0.111741994727E+03 -0.26521E-05 -0.11586E-05 212 0.125E-02
118 F= -.11174199E+03 E0= -.11173545E+03 d E =-.976986E-04 mag= 1.7422
trial-energy change: -0.000098 1 .order -0.000098 -0.000145 -0.000052
step: 0.5609(harm= 0.5609) dis= 0.00180 next Energy= -111.742010 (dE=-0.113E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111741992879E+03 -0.80395E-06 -0.47901E-03 240 0.281E-01 0.298E-02
DAV: 2 -0.111742002336E+03 -0.94572E-05 -0.12689E-04 232 0.400E-02 0.362E-02
DAV: 3 -0.111742007040E+03 -0.47033E-05 -0.15749E-05 204 0.127E-02
119 F= -.11174201E+03 E0= -.11173564E+03 d E =-.110011E-03 mag= 1.7423
curvature: -1.45 expect dE=-0.741E-03 dE for cont linesearch -0.107E-06
trial: gam= 1.15068 g(F)= 0.510E-03 g(S)= 0.000E+00 ort = 0.124E-04 (trialstep = 0.252E+00)
search vector abs. value= 0.331E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742082544E+03 -0.80208E-04 -0.11397E-02 240 0.433E-01 0.462E-02
DAV: 2 -0.111742082756E+03 -0.21220E-06 -0.32840E-04 232 0.644E-02 0.713E-02
DAV: 3 -0.111742085100E+03 -0.23441E-05 -0.51207E-05 216 0.222E-02
120 F= -.11174209E+03 E0= -.11173569E+03 d E =-.780606E-04 mag= 1.7423
trial-energy change: -0.000078 1 .order -0.000101 -0.000132 -0.000070
step: 0.5347(harm= 0.5347) dis= 0.00212 next Energy= -111.742147 (dE=-0.140E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742096298E+03 -0.13542E-04 -0.14131E-02 240 0.482E-01 0.661E-02
DAV: 2 -0.111742058802E+03 0.37497E-04 -0.52400E-04 232 0.799E-02 0.125E-01
DAV: 3 -0.111742061749E+03 -0.29473E-05 -0.13294E-04 224 0.344E-02 0.496E-02
DAV: 4 -0.111742092836E+03 -0.31087E-04 -0.83603E-05 240 0.261E-02 0.805E-02
DAV: 5 -0.111742071307E+03 0.21529E-04 -0.37287E-05 220 0.196E-02 0.162E-02
DAV: 6 -0.111742120654E+03 -0.49346E-04 -0.11842E-05 188 0.908E-03 0.111E-02
DAV: 7 -0.111742119312E+03 0.13420E-05 -0.47190E-07 232 0.264E-03
121 F= -.11174212E+03 E0= -.11173586E+03 d E =-.112272E-03 mag= 1.7427
curvature: -1.69 expect dE=-0.101E-02 dE for cont linesearch -0.146E-05
trial: gam= 1.38281 g(F)= 0.601E-03 g(S)= 0.000E+00 ort =-0.535E-04 (trialstep = 0.151E+00)
search vector abs. value= 0.678E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742170186E+03 -0.49533E-04 -0.84299E-03 232 0.370E-01 0.303E-02
DAV: 2 -0.111742194278E+03 -0.24092E-04 -0.20955E-04 240 0.490E-02 0.338E-02
DAV: 3 -0.111742192299E+03 0.19791E-05 -0.16463E-05 216 0.123E-02
122 F= -.11174219E+03 E0= -.11173595E+03 d E =-.729873E-04 mag= 1.7427
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000073 1 .order -0.000072 -0.000080 -0.000065
step: 0.6029(harm= 0.8437) dis= 0.00340 next Energy= -111.742342 (dE=-0.223E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742186631E+03 0.76473E-05 -0.75869E-02 232 0.111E+00 0.935E-02
DAV: 2 -0.111742234017E+03 -0.47386E-04 -0.17505E-03 240 0.146E-01 0.107E-01
DAV: 3 -0.111742240700E+03 -0.66829E-05 -0.15317E-04 240 0.404E-02 0.606E-02
DAV: 4 -0.111742261709E+03 -0.21009E-04 -0.10867E-04 248 0.290E-02 0.820E-02
DAV: 5 -0.111742223007E+03 0.38702E-04 -0.98847E-05 232 0.281E-02 0.102E-01
DAV: 6 -0.111742173327E+03 0.49680E-04 -0.10949E-04 224 0.307E-02 0.254E-02
DAV: 7 -0.111742253708E+03 -0.80382E-04 -0.95974E-05 256 0.147E-02 0.297E-02
DAV: 8 -0.111742276822E+03 -0.23114E-04 -0.32218E-05 208 0.973E-03 0.270E-02
DAV: 9 -0.111742283068E+03 -0.62456E-05 -0.43858E-05 224 0.120E-02
123 F= -.11174228E+03 E0= -.11173606E+03 d E =-.163756E-03 mag= 1.7430
curvature: -4.76 expect dE=-0.310E-02 dE for cont linesearch -0.149E-05
trial: gam= 0.54042 g(F)= 0.650E-03 g(S)= 0.000E+00 ort = 0.460E-04 (trialstep = 0.241E+00)
search vector abs. value= 0.268E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742361451E+03 -0.84629E-04 -0.10378E-02 248 0.413E-01 0.396E-02
DAV: 2 -0.111742396694E+03 -0.35244E-04 -0.32757E-04 240 0.628E-02 0.777E-02
DAV: 3 -0.111742387144E+03 0.95505E-05 -0.47248E-05 224 0.215E-02
124 F= -.11174239E+03 E0= -.11173599E+03 d E =-.104076E-03 mag= 1.7429
trial-energy change: -0.000104 1 .order -0.000115 -0.000163 -0.000068
step: 0.4138(harm= 0.4138) dis= 0.00135 next Energy= -111.742423 (dE=-0.140E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742428936E+03 -0.32241E-04 -0.52200E-03 244 0.293E-01 0.723E-02
DAV: 2 -0.111742349436E+03 0.79499E-04 -0.51068E-04 248 0.698E-02 0.164E-01
DAV: 3 -0.111742332926E+03 0.16510E-04 -0.19956E-04 232 0.402E-02 0.591E-02
DAV: 4 -0.111742383784E+03 -0.50858E-04 -0.59047E-05 244 0.202E-02 0.458E-02
DAV: 5 -0.111742434647E+03 -0.50863E-04 -0.14804E-05 224 0.140E-02 0.525E-03
DAV: 6 -0.111742445547E+03 -0.10900E-04 -0.21122E-06 180 0.581E-03 0.319E-03
DAV: 7 -0.111742450283E+03 -0.47360E-05 -0.42099E-07 212 0.227E-03
125 F= -.11174245E+03 E0= -.11173622E+03 d E =-.167215E-03 mag= 1.7431
curvature: -0.82 expect dE=-0.440E-03 dE for cont linesearch -0.111E-07
trial: gam= 0.90438 g(F)= 0.536E-03 g(S)= 0.000E+00 ort =-0.601E-05 (trialstep = 0.272E+00)
search vector abs. value= 0.272E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742536113E+03 -0.90565E-04 -0.12061E-02 248 0.438E-01 0.351E-02
DAV: 2 -0.111742540215E+03 -0.41022E-05 -0.28470E-04 236 0.610E-02 0.490E-02
DAV: 3 -0.111742538017E+03 0.21978E-05 -0.30943E-05 224 0.182E-02
126 F= -.11174254E+03 E0= -.11173623E+03 d E =-.877339E-04 mag= 1.7430
trial-energy change: -0.000088 1 .order -0.000100 -0.000144 -0.000057
step: 0.4474(harm= 0.4474) dis= 0.00152 next Energy= -111.742569 (dE=-0.119E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742552925E+03 -0.12710E-04 -0.49092E-03 248 0.280E-01 0.551E-02
DAV: 2 -0.111742513797E+03 0.39128E-04 -0.30779E-04 240 0.577E-02 0.120E-01
DAV: 3 -0.111742498870E+03 0.14927E-04 -0.11183E-04 232 0.304E-02 0.425E-02
DAV: 4 -0.111742527324E+03 -0.28455E-04 -0.43584E-05 240 0.175E-02 0.533E-02
DAV: 5 -0.111742543415E+03 -0.16091E-04 -0.16634E-05 208 0.144E-02 0.557E-03
DAV: 6 -0.111742560264E+03 -0.16849E-04 -0.29729E-06 192 0.617E-03 0.343E-03
DAV: 7 -0.111742562516E+03 -0.22526E-05 -0.68976E-07 224 0.229E-03
127 F= -.11174256E+03 E0= -.11173631E+03 d E =-.112233E-03 mag= 1.7432
curvature: -1.15 expect dE=-0.368E-03 dE for cont linesearch -0.926E-06
trial: gam= 0.61732 g(F)= 0.321E-03 g(S)= 0.000E+00 ort =-0.469E-04 (trialstep = 0.307E+00)
search vector abs. value= 0.130E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742616551E+03 -0.56287E-04 -0.64628E-03 236 0.325E-01 0.397E-02
DAV: 2 -0.111742544775E+03 0.71777E-04 -0.25251E-04 240 0.522E-02 0.827E-02
DAV: 3 -0.111742572563E+03 -0.27788E-04 -0.53946E-05 224 0.222E-02 0.336E-02
DAV: 4 -0.111742614289E+03 -0.41727E-04 -0.24936E-05 224 0.138E-02 0.369E-02
DAV: 5 -0.111742618246E+03 -0.39562E-05 -0.10081E-05 200 0.984E-03
128 F= -.11174262E+03 E0= -.11173640E+03 d E =-.557291E-04 mag= 1.7430
trial-energy change: -0.000056 1 .order -0.000066 -0.000090 -0.000041
step: 0.5706(harm= 0.5706) dis= 0.00116 next Energy= -111.742646 (dE=-0.834E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742637241E+03 -0.22952E-04 -0.47363E-03 228 0.278E-01 0.346E-02
DAV: 2 -0.111742587513E+03 0.49728E-04 -0.17275E-04 232 0.435E-02 0.621E-02
DAV: 3 -0.111742611415E+03 -0.23902E-04 -0.34763E-05 224 0.179E-02 0.247E-02
DAV: 4 -0.111742639579E+03 -0.28163E-04 -0.22655E-05 224 0.137E-02 0.473E-02
DAV: 5 -0.111742624274E+03 0.15305E-04 -0.12110E-05 208 0.109E-02 0.634E-03
DAV: 6 -0.111742641188E+03 -0.16914E-04 -0.40875E-06 184 0.494E-03 0.632E-03
DAV: 7 -0.111742641119E+03 0.68489E-07 -0.22941E-07 240 0.176E-03
129 F= -.11174264E+03 E0= -.11173640E+03 d E =-.786029E-04 mag= 1.7429
curvature: -1.27 expect dE=-0.384E-03 dE for cont linesearch -0.541E-08
trial: gam= 0.79980 g(F)= 0.303E-03 g(S)= 0.000E+00 ort =-0.236E-05 (trialstep = 0.360E+00)
search vector abs. value= 0.113E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742700431E+03 -0.59243E-04 -0.80529E-03 224 0.361E-01 0.310E-02
DAV: 2 -0.111742679098E+03 0.21332E-04 -0.19379E-04 244 0.503E-02 0.433E-02
DAV: 3 -0.111742699705E+03 -0.20607E-04 -0.23375E-05 208 0.156E-02 0.182E-02
DAV: 4 -0.111742713594E+03 -0.13889E-04 -0.15949E-05 228 0.113E-02 0.443E-02
DAV: 5 -0.111742698193E+03 0.15401E-04 -0.99121E-06 192 0.104E-02 0.803E-03
DAV: 6 -0.111742713279E+03 -0.15086E-04 -0.27954E-06 176 0.586E-03 0.671E-03
DAV: 7 -0.111742715772E+03 -0.24930E-05 -0.69896E-07 204 0.306E-03
130 F= -.11174272E+03 E0= -.11173647E+03 d E =-.746524E-04 mag= 1.7426
trial-energy change: -0.000075 1 .order -0.000072 -0.000108 -0.000035
step: 0.5316(harm= 0.5316) dis= 0.00108 next Energy= -111.742721 (dE=-0.801E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742724364E+03 -0.11085E-04 -0.18368E-03 240 0.173E-01 0.145E-02
DAV: 2 -0.111742717087E+03 0.72771E-05 -0.44107E-05 236 0.240E-02
131 F= -.11174272E+03 E0= -.11173661E+03 d E =-.759677E-04 mag= 1.7426
curvature: -1.00 expect dE=-0.403E-03 dE for cont linesearch -0.863E-07
trial: gam= 1.34953 g(F)= 0.404E-03 g(S)= 0.000E+00 ort =-0.989E-05 (trialstep = 0.183E+00)
search vector abs. value= 0.244E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742773070E+03 -0.48706E-04 -0.45910E-03 224 0.275E-01 0.323E-02
DAV: 2 -0.111742770970E+03 0.21003E-05 -0.16683E-04 232 0.432E-02 0.623E-02
DAV: 3 -0.111742766388E+03 0.45819E-05 -0.30090E-05 208 0.169E-02
132 F= -.11174277E+03 E0= -.11173640E+03 d E =-.493007E-04 mag= 1.7425
trial-energy change: -0.000049 1 .order -0.000057 -0.000071 -0.000042
step: 0.4499(harm= 0.4499) dis= 0.00134 next Energy= -111.742805 (dE=-0.880E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742794333E+03 -0.23363E-04 -0.96683E-03 252 0.399E-01 0.633E-02
DAV: 2 -0.111742729267E+03 0.65066E-04 -0.44948E-04 224 0.686E-02 0.119E-01
DAV: 3 -0.111742733462E+03 -0.41955E-05 -0.11247E-04 224 0.315E-02 0.511E-02
DAV: 4 -0.111742769782E+03 -0.36320E-04 -0.49032E-05 240 0.186E-02 0.481E-02
DAV: 5 -0.111742780644E+03 -0.10862E-04 -0.20975E-05 208 0.127E-02 0.335E-02
DAV: 6 -0.111742779794E+03 0.84996E-06 -0.35475E-05 224 0.141E-02
133 F= -.11174278E+03 E0= -.11173647E+03 d E =-.627068E-04 mag= 1.7427
curvature: -1.40 expect dE=-0.275E-03 dE for cont linesearch -0.803E-09
trial: gam= 0.50273 g(F)= 0.196E-03 g(S)= 0.000E+00 ort =-0.118E-05 (trialstep = 0.236E+00)
search vector abs. value= 0.811E-03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742822885E+03 -0.42241E-04 -0.21562E-03 252 0.187E-01 0.235E-02
DAV: 2 -0.111742832719E+03 -0.98342E-05 -0.11178E-04 232 0.287E-02 0.391E-02
DAV: 3 -0.111742828569E+03 0.41496E-05 -0.91168E-06 184 0.821E-03
134 F= -.11174283E+03 E0= -.11173648E+03 d E =-.487755E-04 mag= 1.7428
trial-energy change: -0.000049 1 .order -0.000040 -0.000046 -0.000033
step: 0.8345(harm= 0.8345) dis= 0.00148 next Energy= -111.742862 (dE=-0.817E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742801921E+03 0.30798E-04 -0.13887E-02 236 0.473E-01 0.459E-02
DAV: 2 -0.111742853778E+03 -0.51857E-04 -0.32540E-04 248 0.635E-02 0.487E-02
DAV: 3 -0.111742870880E+03 -0.17102E-04 -0.30036E-05 216 0.178E-02 0.307E-02
DAV: 4 -0.111742876213E+03 -0.53324E-05 -0.36987E-05 232 0.170E-02
135 F= -.11174288E+03 E0= -.11173629E+03 d E =-.964190E-04 mag= 1.7427
curvature: -1.73 expect dE=-0.873E-03 dE for cont linesearch -0.581E-07
trial: gam= 2.36558 g(F)= 0.505E-03 g(S)= 0.000E+00 ort =-0.522E-05 (trialstep = 0.575E-01)
search vector abs. value= 0.502E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742885621E+03 -0.14740E-04 -0.67699E-04 240 0.104E-01 0.291E-02
DAV: 2 -0.111742897962E+03 -0.12341E-04 -0.33876E-05 212 0.206E-02 0.310E-02
DAV: 3 -0.111742904571E+03 -0.66087E-05 -0.13263E-05 208 0.106E-02
136 F= -.11174290E+03 E0= -.11173656E+03 d E =-.283579E-04 mag= 1.7427
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000028 1 .order -0.000026 -0.000028 -0.000024
step: 0.2300(harm= 0.3691) dis= 0.00105 next Energy= -111.742967 (dE=-0.909E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742941883E+03 -0.43921E-04 -0.59330E-03 232 0.308E-01 0.468E-02
DAV: 2 -0.111742943485E+03 -0.16012E-05 -0.27551E-04 232 0.537E-02 0.914E-02
DAV: 3 -0.111742935868E+03 0.76165E-05 -0.69194E-05 216 0.238E-02
137 F= -.11174294E+03 E0= -.11173646E+03 d E =-.596553E-04 mag= 1.7428
curvature: -1.51 expect dE=-0.248E-03 dE for cont linesearch -0.161E-04
ZBRENT: increasing intervall
opt : 0.5751 next Energy= -111.742952 (dE=-0.762E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742910431E+03 0.33054E-04 -0.23803E-02 248 0.617E-01 0.759E-02
DAV: 2 -0.111742804250E+03 0.10618E-03 -0.75462E-04 248 0.908E-02 0.110E-01
DAV: 3 -0.111742859162E+03 -0.54912E-04 -0.10914E-04 224 0.314E-02 0.667E-02
DAV: 4 -0.111742906615E+03 -0.47453E-04 -0.70126E-05 240 0.197E-02 0.651E-02
DAV: 5 -0.111742882680E+03 0.23935E-04 -0.26440E-05 216 0.140E-02 0.632E-02
DAV: 6 -0.111742902725E+03 -0.20044E-04 -0.57004E-05 216 0.158E-02 0.542E-02
DAV: 7 -0.111742803305E+03 0.99420E-04 -0.15706E-04 232 0.322E-02 0.334E-02
DAV: 8 -0.111742920158E+03 -0.11685E-03 -0.10915E-04 224 0.200E-02 0.310E-02
DAV: 9 -0.111742925299E+03 -0.51416E-05 -0.83058E-05 228 0.181E-02
138 F= -.11174293E+03 E0= -.11173667E+03 d E =-.490863E-04 mag= 1.7424
curvature: -1.54 expect dE=-0.105E-02 dE for cont linesearch -0.153E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4060 next Energy= -111.742944 (dE=-0.680E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742931215E+03 -0.11057E-04 -0.58048E-03 248 0.304E-01 0.265E-02
DAV: 2 -0.111742960830E+03 -0.29615E-04 -0.14933E-04 232 0.425E-02 0.348E-02
DAV: 3 -0.111742974715E+03 -0.13886E-04 -0.16513E-05 208 0.125E-02 0.195E-02
DAV: 4 -0.111742982208E+03 -0.74928E-05 -0.12114E-05 208 0.769E-03
139 F= -.11174298E+03 E0= -.11173681E+03 d E =-.105995E-03 mag= 1.7425
curvature: -1.90 expect dE=-0.543E-03 dE for cont linesearch -0.412E-06
trial: gam= 0.70713 g(F)= 0.285E-03 g(S)= 0.000E+00 ort =-0.330E-04 (trialstep = 0.127E+00)
search vector abs. value= 0.275E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743005004E+03 -0.30288E-04 -0.16571E-03 244 0.161E-01 0.179E-02
DAV: 2 -0.111743012315E+03 -0.73113E-05 -0.46217E-05 232 0.218E-02
140 F= -.11174301E+03 E0= -.11173676E+03 d E =-.301070E-04 mag= 1.7424
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000030 1 .order -0.000030 -0.000033 -0.000027
step: 0.5088(harm= 0.6621) dis= 0.00182 next Energy= -111.743069 (dE=-0.868E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743053474E+03 -0.48471E-04 -0.14967E-02 248 0.483E-01 0.382E-02
DAV: 2 -0.111743054109E+03 -0.63487E-06 -0.27615E-04 260 0.584E-02 0.240E-02
DAV: 3 -0.111743068687E+03 -0.14577E-04 -0.18676E-05 188 0.144E-02 0.188E-02
DAV: 4 -0.111743078380E+03 -0.96931E-05 -0.22061E-05 200 0.110E-02
141 F= -.11174308E+03 E0= -.11173670E+03 d E =-.961716E-04 mag= 1.7424
curvature: -3.19 expect dE=-0.815E-03 dE for cont linesearch -0.146E-04
ZBRENT: increasing intervall
opt : 1.2720 next Energy= -111.743088 (dE=-0.106E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742978145E+03 0.90542E-04 -0.59684E-02 224 0.964E-01 0.832E-02
DAV: 2 -0.111742936316E+03 0.41829E-04 -0.12627E-03 240 0.120E-01 0.819E-02
DAV: 3 -0.111743032114E+03 -0.95798E-04 -0.11277E-04 232 0.308E-02 0.685E-02
DAV: 4 -0.111743038752E+03 -0.66381E-05 -0.97000E-05 224 0.197E-02
142 F= -.11174304E+03 E0= -.11173651E+03 d E =-.565438E-04 mag= 1.7421
curvature: -2.11 expect dE=-0.249E-02 dE for cont linesearch -0.600E-05
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9355 next Energy= -111.743054 (dE=-0.714E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111742964489E+03 0.67625E-04 -0.11612E-02 232 0.425E-01 0.665E-02
DAV: 2 -0.111743009937E+03 -0.45448E-04 -0.36586E-04 232 0.636E-02 0.702E-02
DAV: 3 -0.111743034003E+03 -0.24066E-04 -0.50639E-05 224 0.222E-02 0.499E-02
DAV: 4 -0.111743004808E+03 0.29195E-04 -0.16282E-04 240 0.362E-02 0.160E-01
DAV: 5 -0.111742810695E+03 0.19411E-03 -0.85316E-05 224 0.286E-02 0.413E-02
DAV: 6 -0.111743016580E+03 -0.20589E-03 -0.11495E-04 256 0.194E-02 0.313E-02
DAV: 7 -0.111743060541E+03 -0.43961E-04 -0.11094E-04 228 0.199E-02 0.179E-02
DAV: 8 -0.111743075679E+03 -0.15138E-04 -0.52342E-05 232 0.125E-02 0.900E-03
DAV: 9 -0.111743072680E+03 0.29988E-05 -0.40218E-05 232 0.998E-03
143 F= -.11174307E+03 E0= -.11173681E+03 d E =-.904719E-04 mag= 1.7422
curvature: -5.23 expect dE=-0.337E-02 dE for cont linesearch -0.709E-06
trial: gam= 2.13483 g(F)= 0.645E-03 g(S)= 0.000E+00 ort =-0.193E-04 (trialstep = 0.607E-01)
search vector abs. value= 0.131E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743132367E+03 -0.56688E-04 -0.17675E-03 240 0.166E-01 0.121E-02
DAV: 2 -0.111743134663E+03 -0.22953E-05 -0.34505E-05 232 0.202E-02
144 F= -.11174313E+03 E0= -.11173685E+03 d E =-.619826E-04 mag= 1.7421
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000062 1 .order -0.000035 -0.000037 -0.000033
step: 0.2426(harm= 0.5553) dis= 0.00189 next Energy= -111.743240 (dE=-0.168E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743201750E+03 -0.69383E-04 -0.15811E-02 236 0.496E-01 0.444E-02
DAV: 2 -0.111743198245E+03 0.35049E-05 -0.32505E-04 232 0.603E-02 0.402E-02
DAV: 3 -0.111743213482E+03 -0.15237E-04 -0.35023E-05 224 0.165E-02 0.358E-02
DAV: 4 -0.111743212700E+03 0.78185E-06 -0.19326E-05 204 0.886E-03
145 F= -.11174321E+03 E0= -.11173701E+03 d E =-.140020E-03 mag= 1.7422
curvature: -3.61 expect dE=-0.155E-02 dE for cont linesearch -0.584E-04
ZBRENT: increasing intervall
opt : 0.6066 next Energy= -111.743352 (dE=-0.279E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743221010E+03 -0.75284E-05 -0.63263E-02 232 0.993E-01 0.994E-02
DAV: 2 -0.111743152276E+03 0.68734E-04 -0.13355E-03 232 0.123E-01 0.979E-02
DAV: 3 -0.111743248602E+03 -0.96326E-04 -0.13859E-04 224 0.337E-02 0.802E-02
DAV: 4 -0.111743250816E+03 -0.22142E-05 -0.22562E-04 224 0.303E-02 0.111E-01
DAV: 5 -0.111743164542E+03 0.86275E-04 -0.48889E-05 224 0.215E-02 0.683E-02
DAV: 6 -0.111743164198E+03 0.34412E-06 -0.22454E-04 252 0.380E-02 0.109E-01
DAV: 7 -0.111743111519E+03 0.52679E-04 -0.18888E-04 228 0.283E-02 0.456E-02
DAV: 8 -0.111743258959E+03 -0.14744E-03 -0.94572E-05 216 0.201E-02 0.371E-02
DAV: 9 -0.111743264439E+03 -0.54802E-05 -0.13337E-04 232 0.213E-02 0.182E-02
DAV: 10 -0.111743237300E+03 0.27139E-04 -0.16863E-04 248 0.202E-02 0.764E-03
DAV: 11 -0.111743295255E+03 -0.57955E-04 -0.21995E-05 232 0.913E-03 0.440E-03
DAV: 12 -0.111743316098E+03 -0.20844E-04 -0.18158E-06 204 0.362E-03 0.147E-03
DAV: 13 -0.111743322356E+03 -0.62582E-05 -0.40817E-07 196 0.174E-03
146 F= -.11174332E+03 E0= -.11173704E+03 d E =-.249676E-03 mag= 1.7421
curvature: -8.60 expect dE=-0.588E-02 dE for cont linesearch -0.984E-05
trial: gam= 0.82463 g(F)= 0.683E-03 g(S)= 0.000E+00 ort = 0.122E-03 (trialstep = 0.170E+00)
search vector abs. value= 0.978E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743411928E+03 -0.95830E-04 -0.11129E-02 248 0.418E-01 0.317E-02
DAV: 2 -0.111743414083E+03 -0.21551E-05 -0.22097E-04 236 0.522E-02 0.226E-02
DAV: 3 -0.111743423916E+03 -0.98325E-05 -0.16718E-05 212 0.138E-02
147 F= -.11174342E+03 E0= -.11173721E+03 d E =-.101560E-03 mag= 1.7421
trial-energy change: -0.000102 1 .order -0.000105 -0.000133 -0.000077
step: 0.4043(harm= 0.4043) dis= 0.00267 next Energy= -111.743481 (dE=-0.158E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743445975E+03 -0.31891E-04 -0.21160E-02 224 0.576E-01 0.556E-02
DAV: 2 -0.111743440457E+03 0.55175E-05 -0.44257E-04 236 0.726E-02 0.471E-02
DAV: 3 -0.111743447564E+03 -0.71068E-05 -0.57536E-05 224 0.229E-02
148 F= -.11174345E+03 E0= -.11173738E+03 d E =-.125208E-03 mag= 1.7420
curvature: -2.52 expect dE=-0.980E-03 dE for cont linesearch -0.528E-07
trial: gam= 0.88870 g(F)= 0.388E-03 g(S)= 0.000E+00 ort =-0.143E-04 (trialstep = 0.217E+00)
search vector abs. value= 0.809E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743496682E+03 -0.56225E-04 -0.14356E-02 224 0.474E-01 0.664E-02
DAV: 2 -0.111743483555E+03 0.13127E-04 -0.40101E-04 240 0.675E-02 0.885E-02
DAV: 3 -0.111743476037E+03 0.75184E-05 -0.63854E-05 224 0.249E-02
149 F= -.11174348E+03 E0= -.11173712E+03 d E =-.284728E-04 mag= 1.7419
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000028 1 .order -0.000073 -0.000081 -0.000065
step: 0.8670(harm= 1.0982) dis= 0.00530 next Energy= -111.743654 (dE=-0.206E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743391930E+03 0.91625E-04 -0.12838E-01 248 0.142E+00 0.168E-01
DAV: 2 -0.111743039252E+03 0.35268E-03 -0.37493E-03 232 0.212E-01 0.302E-01
DAV: 3 -0.111743206161E+03 -0.16691E-03 -0.77294E-04 216 0.852E-02 0.106E-01
DAV: 4 -0.111743469591E+03 -0.26343E-03 -0.48431E-04 248 0.692E-02 0.222E-01
DAV: 5 -0.111743181446E+03 0.28814E-03 -0.30775E-04 228 0.531E-02 0.607E-02
DAV: 6 -0.111743542725E+03 -0.36128E-03 -0.75999E-05 212 0.273E-02 0.234E-02
DAV: 7 -0.111743552751E+03 -0.10026E-04 -0.14125E-05 224 0.888E-03 0.262E-02
DAV: 8 -0.111743530547E+03 0.22204E-04 -0.22719E-06 208 0.506E-03 0.266E-02
DAV: 9 -0.111743536358E+03 -0.58106E-05 -0.48447E-07 196 0.241E-03
150 F= -.11174354E+03 E0= -.11173730E+03 d E =-.887940E-04 mag= 1.7425
curvature: -11.01 expect dE=-0.105E-01 dE for cont linesearch -0.290E-05
trial: gam= 1.80857 g(F)= 0.954E-03 g(S)= 0.000E+00 ort =-0.461E-04 (trialstep = 0.103E+00)
search vector abs. value= 0.273E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743635386E+03 -0.10484E-03 -0.10446E-02 240 0.404E-01 0.312E-02
DAV: 2 -0.111743650094E+03 -0.14708E-04 -0.20534E-04 232 0.507E-02 0.237E-02
DAV: 3 -0.111743663752E+03 -0.13658E-04 -0.16461E-05 212 0.140E-02 0.156E-02
DAV: 4 -0.111743672883E+03 -0.91309E-05 -0.12996E-05 216 0.798E-03
151 F= -.11174367E+03 E0= -.11173755E+03 d E =-.136525E-03 mag= 1.7426
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000137 1 .order -0.000082 -0.000090 -0.000074
step: 0.4118(harm= 0.5881) dis= 0.00457 next Energy= -111.743792 (dE=-0.256E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743663440E+03 0.31187E-06 -0.93515E-02 240 0.121E+00 0.924E-02
DAV: 2 -0.111743647263E+03 0.16178E-04 -0.16880E-03 244 0.145E-01 0.665E-02
DAV: 3 -0.111743760021E+03 -0.11276E-03 -0.11896E-04 248 0.387E-02 0.680E-02
DAV: 4 -0.111743770336E+03 -0.10315E-04 -0.52257E-05 224 0.232E-02 0.384E-02
DAV: 5 -0.111743791803E+03 -0.21467E-04 -0.82924E-05 248 0.248E-02 0.115E-01
DAV: 6 -0.111743712438E+03 0.79365E-04 -0.50378E-05 232 0.222E-02 0.179E-02
DAV: 7 -0.111743801725E+03 -0.89287E-04 -0.74638E-06 232 0.954E-03 0.163E-02
DAV: 8 -0.111743798641E+03 0.30841E-05 -0.80043E-07 208 0.287E-03
152 F= -.11174380E+03 E0= -.11173755E+03 d E =-.262283E-03 mag= 1.7428
curvature: -7.99 expect dE=-0.688E-02 dE for cont linesearch -0.125E-04
ZBRENT: extrapolating
opt : 0.5365 next Energy= -111.743812 (dE=-0.275E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743807623E+03 -0.58982E-05 -0.15285E-02 248 0.488E-01 0.376E-02
DAV: 2 -0.111743812653E+03 -0.50298E-05 -0.29399E-04 248 0.602E-02 0.380E-02
DAV: 3 -0.111743825013E+03 -0.12360E-04 -0.24258E-05 232 0.164E-02 0.187E-02
DAV: 4 -0.111743833475E+03 -0.84612E-05 -0.85314E-06 208 0.102E-02
153 F= -.11174383E+03 E0= -.11173785E+03 d E =-.297116E-03 mag= 1.7430
curvature: -8.23 expect dE=-0.102E-01 dE for cont linesearch -0.561E-06
trial: gam= 1.12384 g(F)= 0.124E-02 g(S)= 0.000E+00 ort = 0.431E-04 (trialstep = 0.145E+00)
search vector abs. value= 0.358E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743937443E+03 -0.11243E-03 -0.26427E-02 240 0.642E-01 0.576E-02
DAV: 2 -0.111743912822E+03 0.24621E-04 -0.52605E-04 248 0.817E-02 0.455E-02
DAV: 3 -0.111743984821E+03 -0.72000E-04 -0.36982E-05 204 0.218E-02 0.320E-02
DAV: 4 -0.111743992505E+03 -0.76832E-05 -0.78414E-05 248 0.253E-02
154 F= -.11174399E+03 E0= -.11173702E+03 d E =-.159030E-03 mag= 1.7431
trial-energy change: -0.000159 1 .order -0.000156 -0.000186 -0.000127
step: 0.4604(harm= 0.4604) dis= 0.00573 next Energy= -111.744129 (dE=-0.295E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111743848410E+03 0.13641E-03 -0.12581E-01 240 0.140E+00 0.114E-01
DAV: 2 -0.111743875031E+03 -0.26621E-04 -0.24779E-03 256 0.176E-01 0.100E-01
DAV: 3 -0.111744102240E+03 -0.22721E-03 -0.18270E-04 224 0.465E-02 0.533E-02
DAV: 4 -0.111744122009E+03 -0.19769E-04 -0.12303E-04 248 0.371E-02 0.125E-01
DAV: 5 -0.111744011169E+03 0.11084E-03 -0.69296E-05 232 0.274E-02 0.316E-02
DAV: 6 -0.111744127418E+03 -0.11625E-03 -0.40080E-05 248 0.193E-02 0.277E-02
DAV: 7 -0.111744134998E+03 -0.75793E-05 -0.12961E-05 200 0.122E-02
155 F= -.11174413E+03 E0= -.11173785E+03 d E =-.301523E-03 mag= 1.7430
curvature: -6.41 expect dE=-0.410E-02 dE for cont linesearch -0.285E-05
trial: gam= 0.58837 g(F)= 0.639E-03 g(S)= 0.000E+00 ort = 0.126E-03 (trialstep = 0.208E+00)
search vector abs. value= 0.132E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111744219441E+03 -0.92022E-04 -0.20607E-02 252 0.568E-01 0.438E-02
DAV: 2 -0.111744244224E+03 -0.24783E-04 -0.42331E-04 248 0.712E-02 0.468E-02
DAV: 3 -0.111744253081E+03 -0.88565E-05 -0.36434E-05 224 0.185E-02
156 F= -.11174425E+03 E0= -.11173802E+03 d E =-.118083E-03 mag= 1.7429
trial-energy change: -0.000118 1 .order -0.000119 -0.000148 -0.000090
step: 0.5309(harm= 0.5309) dis= 0.00398 next Energy= -111.744324 (dE=-0.189E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111744246525E+03 -0.23013E-05 -0.49658E-02 240 0.880E-01 0.839E-02
DAV: 2 -0.111744236972E+03 0.95531E-05 -0.10157E-03 240 0.113E-01 0.991E-02
DAV: 3 -0.111744266395E+03 -0.29423E-04 -0.12072E-04 240 0.350E-02 0.421E-02
DAV: 4 -0.111744273452E+03 -0.70562E-05 -0.58004E-05 252 0.260E-02
157 F= -.11174427E+03 E0= -.11173879E+03 d E =-.138454E-03 mag= 1.7431
curvature: -4.90 expect dE=-0.356E-02 dE for cont linesearch -0.507E-05
ZBRENT: interpolating
opt : 0.4624 next Energy= -111.744277 (dE=-0.142E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111744194757E+03 0.71638E-04 -0.23363E-03 232 0.191E-01 0.601E-02
DAV: 2 -0.111744179148E+03 0.15609E-04 -0.30151E-04 232 0.545E-02 0.113E-01
DAV: 3 -0.111744256389E+03 -0.77241E-04 -0.11793E-04 228 0.306E-02 0.507E-02
DAV: 4 -0.111744284198E+03 -0.27808E-04 -0.22529E-05 232 0.115E-02 0.125E-02
DAV: 5 -0.111744320344E+03 -0.36146E-04 -0.17853E-06 216 0.551E-03 0.120E-02
DAV: 6 -0.111744320341E+03 0.26280E-08 -0.18400E-07 200 0.180E-03
158 F= -.11174432E+03 E0= -.11173805E+03 d E =-.185343E-03 mag= 1.7429
curvature: -3.86 expect dE=-0.180E-02 dE for cont linesearch -0.261E-06
trial: gam= 0.74150 g(F)= 0.466E-03 g(S)= 0.000E+00 ort = 0.298E-04 (trialstep = 0.259E+00)
search vector abs. value= 0.775E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111744397903E+03 -0.77560E-04 -0.19925E-02 216 0.559E-01 0.400E-02
DAV: 2 -0.111744403828E+03 -0.59248E-05 -0.39214E-04 240 0.698E-02 0.314E-02
DAV: 3 -0.111744435026E+03 -0.31197E-04 -0.24437E-05 224 0.168E-02 0.238E-02
DAV: 4 -0.111744436625E+03 -0.15996E-05 -0.31458E-05 224 0.142E-02
159 F= -.11174444E+03 E0= -.11173794E+03 d E =-.116284E-03 mag= 1.7428
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000116 1 .order -0.000111 -0.000126 -0.000096
step: 1.0347(harm= 1.0886) dis= 0.00667 next Energy= -111.744586 (dE=-0.265E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111744304309E+03 0.13072E-03 -0.17952E-01 232 0.168E+00 0.129E-01
DAV: 2 -0.111744268918E+03 0.35391E-04 -0.34050E-03 248 0.209E-01 0.877E-02
DAV: 3 -0.111744518469E+03 -0.24955E-03 -0.16916E-04 220 0.516E-02 0.577E-02
DAV: 4 -0.111744540342E+03 -0.21873E-04 -0.33011E-04 232 0.521E-02 0.234E-01
DAV: 5 -0.111744255339E+03 0.28500E-03 -0.11584E-04 232 0.356E-02 0.132E-01
DAV: 6 -0.111744357513E+03 -0.10217E-03 -0.10342E-04 232 0.267E-02 0.302E-02
DAV: 7 -0.111744570999E+03 -0.21349E-03 -0.11673E-05 240 0.144E-02 0.272E-02
DAV: 8 -0.111744568606E+03 0.23935E-05 -0.59087E-07 232 0.312E-03
160 F= -.11174457E+03 E0= -.11173832E+03 d E =-.248265E-03 mag= 1.7426
curvature: -8.61 expect dE=-0.720E-02 dE for cont linesearch -0.138E-05
trial: gam= 1.71360 g(F)= 0.837E-03 g(S)= 0.000E+00 ort = 0.352E-04 (trialstep = 0.135E+00)
search vector abs. value= 0.237E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111744653435E+03 -0.82436E-04 -0.16635E-02 224 0.509E-01 0.486E-02
DAV: 2 -0.111744677378E+03 -0.23943E-04 -0.39256E-04 212 0.665E-02 0.516E-02
DAV: 3 -0.111744677553E+03 -0.17474E-06 -0.33370E-05 224 0.178E-02
161 F= -.11174468E+03 E0= -.11173847E+03 d E =-.108947E-03 mag= 1.7424
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000109 1 .order -0.000108 -0.000121 -0.000094
step: 0.5410(harm= 0.6027) dis= 0.00612 next Energy= -111.744839 (dE=-0.270E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111744567694E+03 0.10968E-03 -0.14937E-01 240 0.153E+00 0.135E-01
DAV: 2 -0.111744555435E+03 0.12260E-04 -0.30095E-03 232 0.190E-01 0.119E-01
DAV: 3 -0.111744643931E+03 -0.88496E-04 -0.27875E-04 232 0.545E-02 0.106E-01
DAV: 4 -0.111744667002E+03 -0.23071E-04 -0.19029E-04 216 0.385E-02 0.965E-02
DAV: 5 -0.111744680793E+03 -0.13791E-04 -0.35386E-04 232 0.501E-02 0.205E-01
DAV: 6 -0.111744408448E+03 0.27235E-03 -0.25141E-04 232 0.488E-02 0.603E-02
DAV: 7 -0.111744709563E+03 -0.30112E-03 -0.22249E-04 212 0.255E-02 0.418E-02
DAV: 8 -0.111744741147E+03 -0.31584E-04 -0.50532E-05 232 0.129E-02 0.390E-02
DAV: 9 -0.111744751278E+03 -0.10131E-04 -0.12328E-04 208 0.226E-02 0.228E-02
DAV: 10 -0.111744760342E+03 -0.90641E-05 -0.86679E-05 252 0.171E-02
162 F= -.11174476E+03 E0= -.11173853E+03 d E =-.191736E-03 mag= 1.7421
curvature: -7.83 expect dE=-0.942E-02 dE for cont linesearch -0.864E-05
ZBRENT: interpolating
opt : 0.4644 next Energy= -111.744767 (dE=-0.198E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111744740209E+03 0.11069E-04 -0.54083E-03 244 0.289E-01 0.221E-02
DAV: 2 -0.111744805340E+03 -0.65131E-04 -0.10444E-04 252 0.364E-02 0.152E-02
DAV: 3 -0.111744817318E+03 -0.11978E-04 -0.66967E-06 208 0.954E-03 0.142E-02
DAV: 4 -0.111744820566E+03 -0.32479E-05 -0.39087E-06 192 0.613E-03
163 F= -.11174482E+03 E0= -.11173852E+03 d E =-.251960E-03 mag= 1.7420
curvature: -5.61 expect dE=-0.458E-02 dE for cont linesearch -0.317E-07
trial: gam= 1.12587 g(F)= 0.816E-03 g(S)= 0.000E+00 ort =-0.116E-04 (trialstep = 0.155E+00)
search vector abs. value= 0.308E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111744887028E+03 -0.69710E-04 -0.27301E-02 240 0.651E-01 0.534E-02
DAV: 2 -0.111744885112E+03 0.19165E-05 -0.60392E-04 232 0.855E-02 0.781E-02
DAV: 3 -0.111744909882E+03 -0.24771E-04 -0.65260E-05 208 0.259E-02 0.312E-02
DAV: 4 -0.111744924312E+03 -0.14429E-04 -0.47595E-05 244 0.172E-02 0.600E-02
DAV: 5 -0.111744906456E+03 0.17855E-04 -0.20577E-05 208 0.132E-02 0.280E-02
DAV: 6 -0.111744932334E+03 -0.25878E-04 -0.10178E-05 184 0.747E-03 0.260E-02
DAV: 7 -0.111744931970E+03 0.36428E-06 -0.76808E-06 220 0.562E-03
164 F= -.11174493E+03 E0= -.11173869E+03 d E =-.111404E-03 mag= 1.7420
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000111 1 .order -0.000115 -0.000124 -0.000105
step: 0.6183(harm= 1.0123) dis= 0.00747 next Energy= -111.745227 (dE=-0.406E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111744600573E+03 0.33176E-03 -0.24478E-01 248 0.195E+00 0.144E-01
DAV: 2 -0.111744722926E+03 -0.12235E-03 -0.45246E-03 236 0.237E-01 0.113E-01
DAV: 3 -0.111744929562E+03 -0.20664E-03 -0.32322E-04 240 0.624E-02 0.111E-01
DAV: 4 -0.111744964139E+03 -0.34577E-04 -0.11892E-04 236 0.370E-02 0.842E-02
DAV: 5 -0.111745018407E+03 -0.54268E-04 -0.27710E-04 236 0.465E-02 0.209E-01
DAV: 6 -0.111744801133E+03 0.21727E-03 -0.16734E-04 224 0.410E-02 0.162E-02
DAV: 7 -0.111745067617E+03 -0.26648E-03 -0.17613E-05 220 0.161E-02 0.593E-03
DAV: 8 -0.111745091198E+03 -0.23582E-04 -0.26225E-06 196 0.615E-03 0.318E-03
DAV: 9 -0.111745096962E+03 -0.57637E-05 -0.11331E-06 208 0.274E-03
165 F= -.11174510E+03 E0= -.11173882E+03 d E =-.276396E-03 mag= 1.7418
curvature: -15.35 expect dE=-0.150E-01 dE for cont linesearch -0.418E-05
trial: gam= 0.92050 g(F)= 0.976E-03 g(S)= 0.000E+00 ort = 0.916E-04 (trialstep = 0.247E+00)
search vector abs. value= 0.273E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111745202749E+03 -0.11155E-03 -0.60869E-02 224 0.970E-01 0.722E-02
DAV: 2 -0.111745193879E+03 0.88700E-05 -0.11303E-03 216 0.118E-01 0.495E-02
DAV: 3 -0.111745265676E+03 -0.71798E-04 -0.73999E-05 252 0.295E-02 0.530E-02
DAV: 4 -0.111745277368E+03 -0.11692E-04 -0.36056E-05 216 0.171E-02 0.308E-02
DAV: 5 -0.111745290615E+03 -0.13247E-04 -0.57628E-05 240 0.174E-02 0.689E-02
DAV: 6 -0.111745262454E+03 0.28161E-04 -0.23566E-05 224 0.150E-02 0.253E-02
DAV: 7 -0.111745295428E+03 -0.32973E-04 -0.12338E-05 208 0.102E-02 0.181E-02
DAV: 8 -0.111745285118E+03 0.10309E-04 -0.20750E-05 220 0.124E-02 0.158E-02
DAV: 9 -0.111745301976E+03 -0.16858E-04 -0.44697E-05 208 0.120E-02 0.118E-02
DAV: 10 -0.111745306186E+03 -0.42093E-05 -0.13119E-05 244 0.704E-03
166 F= -.11174531E+03 E0= -.11173903E+03 d E =-.209224E-03 mag= 1.7417
trial-energy change: -0.000209 1 .order -0.000208 -0.000262 -0.000154
step: 0.5977(harm= 0.5977) dis= 0.00644 next Energy= -111.745414 (dE=-0.317E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111745211226E+03 0.90750E-04 -0.12214E-01 232 0.137E+00 0.103E-01
DAV: 2 -0.111745199013E+03 0.12214E-04 -0.22785E-03 216 0.168E-01 0.730E-02
DAV: 3 -0.111745340124E+03 -0.14111E-03 -0.15848E-04 240 0.424E-02 0.775E-02
DAV: 4 -0.111745356069E+03 -0.15945E-04 -0.74035E-05 212 0.245E-02 0.485E-02
DAV: 5 -0.111745380258E+03 -0.24189E-04 -0.12774E-04 236 0.267E-02 0.109E-01
DAV: 6 -0.111745310784E+03 0.69473E-04 -0.58173E-05 224 0.233E-02 0.364E-02
DAV: 7 -0.111745383926E+03 -0.73142E-04 -0.29953E-05 232 0.165E-02 0.236E-02
DAV: 8 -0.111745379737E+03 0.41886E-05 -0.29251E-05 228 0.136E-02
167 F= -.11174538E+03 E0= -.11173910E+03 d E =-.282776E-03 mag= 1.7416
curvature: -7.69 expect dE=-0.598E-02 dE for cont linesearch -0.649E-06
trial: gam= 0.97223 g(F)= 0.777E-03 g(S)= 0.000E+00 ort = 0.480E-04 (trialstep = 0.317E+00)
search vector abs. value= 0.267E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111745389507E+03 -0.55811E-05 -0.10041E-01 212 0.125E+00 0.915E-02
DAV: 2 -0.111745373459E+03 0.16048E-04 -0.18533E-03 244 0.151E-01 0.626E-02
DAV: 3 -0.111745489631E+03 -0.11617E-03 -0.11040E-04 248 0.397E-02 0.718E-02
DAV: 4 -0.111745505800E+03 -0.16170E-04 -0.53700E-05 216 0.239E-02 0.353E-02
DAV: 5 -0.111745546951E+03 -0.41151E-04 -0.71268E-05 248 0.251E-02 0.111E-01
DAV: 6 -0.111745461458E+03 0.85493E-04 -0.51027E-05 216 0.226E-02 0.121E-02
DAV: 7 -0.111745558795E+03 -0.97336E-04 -0.67972E-06 204 0.112E-02 0.615E-03
DAV: 8 -0.111745568784E+03 -0.99892E-05 -0.28387E-06 200 0.652E-03
168 F= -.11174557E+03 E0= -.11173930E+03 d E =-.189047E-03 mag= 1.7415
trial-energy change: -0.000189 1 .order -0.000164 -0.000262 -0.000066
step: 0.4255(harm= 0.4255) dis= 0.00475 next Energy= -111.745555 (dE=-0.175E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111745561849E+03 -0.30545E-05 -0.11641E-02 228 0.425E-01 0.311E-02
DAV: 2 -0.111745562124E+03 -0.27488E-06 -0.21490E-04 240 0.514E-02 0.208E-02
DAV: 3 -0.111745573205E+03 -0.11081E-04 -0.12044E-05 216 0.133E-02 0.235E-02
DAV: 4 -0.111745578500E+03 -0.52947E-05 -0.63397E-06 176 0.811E-03
169 F= -.11174558E+03 E0= -.11173936E+03 d E =-.198762E-03 mag= 1.7415
curvature: -6.88 expect dE=-0.597E-02 dE for cont linesearch -0.558E-08
trial: gam= 1.02090 g(F)= 0.868E-03 g(S)= 0.000E+00 ort =-0.465E-05 (trialstep = 0.316E+00)
search vector abs. value= 0.286E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111745601398E+03 -0.28193E-04 -0.10866E-01 252 0.130E+00 0.999E-02
DAV: 2 -0.111745586718E+03 0.14681E-04 -0.21277E-03 216 0.161E-01 0.761E-02
DAV: 3 -0.111745730634E+03 -0.14392E-03 -0.18053E-04 248 0.435E-02 0.869E-02
DAV: 4 -0.111745715055E+03 0.15579E-04 -0.64767E-05 224 0.227E-02 0.656E-02
DAV: 5 -0.111745734496E+03 -0.19441E-04 -0.13303E-04 240 0.224E-02 0.797E-02
DAV: 6 -0.111745707713E+03 0.26783E-04 -0.60675E-05 224 0.219E-02 0.786E-02
DAV: 7 -0.111745581651E+03 0.12606E-03 -0.19881E-04 240 0.439E-02 0.403E-02
DAV: 8 -0.111745691159E+03 -0.10951E-03 -0.88175E-05 232 0.236E-02 0.442E-02
DAV: 9 -0.111745721384E+03 -0.30225E-04 -0.25514E-04 220 0.385E-02 0.196E-02
DAV: 10 -0.111745757738E+03 -0.36354E-04 -0.60054E-05 248 0.176E-02 0.110E-02
DAV: 11 -0.111745732667E+03 0.25071E-04 -0.93894E-05 244 0.174E-02 0.657E-03
DAV: 12 -0.111745786530E+03 -0.53863E-04 -0.52978E-06 200 0.695E-03 0.261E-03
DAV: 13 -0.111745791078E+03 -0.45479E-05 -0.56236E-07 212 0.257E-03
170 F= -.11174579E+03 E0= -.11173951E+03 d E =-.212579E-03 mag= 1.7415
trial-energy change: -0.000213 1 .order -0.000204 -0.000272 -0.000136
step: 0.6312(harm= 0.6312) dis= 0.00789 next Energy= -111.745851 (dE=-0.272E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111745680276E+03 0.10625E-03 -0.10912E-01 228 0.130E+00 0.103E-01
DAV: 2 -0.111745652415E+03 0.27861E-04 -0.23017E-03 232 0.167E-01 0.120E-01
DAV: 3 -0.111745777856E+03 -0.12544E-03 -0.20360E-04 232 0.476E-02 0.659E-02
DAV: 4 -0.111745829956E+03 -0.52100E-04 -0.14480E-04 256 0.322E-02 0.894E-02
DAV: 5 -0.111745773467E+03 0.56489E-04 -0.75075E-05 232 0.237E-02 0.794E-02
DAV: 6 -0.111745801904E+03 -0.28438E-04 -0.56093E-05 216 0.178E-02 0.582E-02
DAV: 7 -0.111745665499E+03 0.13641E-03 -0.30380E-04 248 0.445E-02 0.370E-02
DAV: 8 -0.111745735531E+03 -0.70032E-04 -0.88318E-05 240 0.271E-02 0.444E-02
DAV: 9 -0.111745780042E+03 -0.44511E-04 -0.35087E-04 220 0.404E-02 0.197E-02
DAV: 10 -0.111745831299E+03 -0.51258E-04 -0.65185E-05 240 0.182E-02 0.106E-02
DAV: 11 -0.111745814261E+03 0.17038E-04 -0.77845E-05 228 0.147E-02 0.612E-03
DAV: 12 -0.111745860477E+03 -0.46216E-04 -0.46251E-06 208 0.592E-03 0.314E-03
DAV: 13 -0.111745865301E+03 -0.48239E-05 -0.12550E-06 212 0.314E-03
171 F= -.11174587E+03 E0= -.11173959E+03 d E =-.286801E-03 mag= 1.7417
curvature: -10.48 expect dE=-0.795E-02 dE for cont linesearch -0.132E-06
trial: gam= 0.83871 g(F)= 0.759E-03 g(S)= 0.000E+00 ort = 0.190E-04 (trialstep = 0.379E+00)
search vector abs. value= 0.209E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111745887709E+03 -0.27232E-04 -0.11280E-01 228 0.132E+00 0.112E-01
DAV: 2 -0.111745803951E+03 0.83758E-04 -0.25376E-03 236 0.174E-01 0.159E-01
DAV: 3 -0.111745924393E+03 -0.12044E-03 -0.26805E-04 232 0.533E-02 0.732E-02
DAV: 4 -0.111746019197E+03 -0.94803E-04 -0.20185E-04 256 0.365E-02 0.108E-01
DAV: 5 -0.111745938115E+03 0.81082E-04 -0.76190E-05 232 0.246E-02 0.756E-02
DAV: 6 -0.111745997374E+03 -0.59259E-04 -0.51491E-05 224 0.163E-02 0.639E-02
DAV: 7 -0.111745824762E+03 0.17261E-03 -0.38320E-04 240 0.450E-02 0.381E-02
DAV: 8 -0.111745937591E+03 -0.11283E-03 -0.10427E-04 232 0.254E-02 0.478E-02
DAV: 9 -0.111745965613E+03 -0.28023E-04 -0.36497E-04 216 0.397E-02 0.186E-02
DAV: 10 -0.111746024356E+03 -0.58743E-04 -0.70073E-05 252 0.178E-02 0.899E-03
DAV: 11 -0.111746016666E+03 0.76902E-05 -0.63623E-05 220 0.130E-02
172 F= -.11174602E+03 E0= -.11173976E+03 d E =-.151365E-03 mag= 1.7420
trial-energy change: -0.000151 1 .order -0.000197 -0.000293 -0.000100
step: 0.5741(harm= 0.5741) dis= 0.00593 next Energy= -111.746088 (dE=-0.222E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746034632E+03 -0.10276E-04 -0.30087E-02 248 0.683E-01 0.571E-02
DAV: 2 -0.111746021609E+03 0.13023E-04 -0.66765E-04 232 0.894E-02 0.798E-02
DAV: 3 -0.111746046467E+03 -0.24858E-04 -0.67782E-05 224 0.272E-02 0.358E-02
DAV: 4 -0.111746074671E+03 -0.28203E-04 -0.51533E-05 244 0.194E-02 0.576E-02
DAV: 5 -0.111746051782E+03 0.22888E-04 -0.24920E-05 224 0.143E-02 0.394E-02
DAV: 6 -0.111746071422E+03 -0.19640E-04 -0.18295E-05 200 0.101E-02 0.295E-02
DAV: 7 -0.111746036663E+03 0.34759E-04 -0.66613E-05 228 0.200E-02 0.182E-02
DAV: 8 -0.111746065064E+03 -0.28401E-04 -0.22193E-05 228 0.110E-02 0.219E-02
DAV: 9 -0.111746070194E+03 -0.51295E-05 -0.69188E-05 216 0.177E-02
173 F= -.11174607E+03 E0= -.11173981E+03 d E =-.204892E-03 mag= 1.7422
curvature: -7.76 expect dE=-0.671E-02 dE for cont linesearch -0.715E-09
trial: gam= 1.18477 g(F)= 0.865E-03 g(S)= 0.000E+00 ort =-0.139E-05 (trialstep = 0.289E+00)
search vector abs. value= 0.302E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746088445E+03 -0.23381E-04 -0.93351E-02 240 0.120E+00 0.952E-02
DAV: 2 -0.111746063107E+03 0.25338E-04 -0.18887E-03 232 0.153E-01 0.106E-01
DAV: 3 -0.111746164209E+03 -0.10110E-03 -0.16584E-04 224 0.437E-02 0.556E-02
DAV: 4 -0.111746205682E+03 -0.41473E-04 -0.10768E-04 256 0.300E-02 0.858E-02
DAV: 5 -0.111746148992E+03 0.56690E-04 -0.93033E-05 232 0.267E-02 0.870E-02
DAV: 6 -0.111746166619E+03 -0.17627E-04 -0.67479E-05 216 0.220E-02 0.378E-02
DAV: 7 -0.111746152483E+03 0.14135E-04 -0.73319E-05 240 0.230E-02 0.210E-02
DAV: 8 -0.111746202518E+03 -0.50035E-04 -0.47056E-05 204 0.113E-02 0.273E-02
DAV: 9 -0.111746209457E+03 -0.69384E-05 -0.84010E-05 240 0.182E-02
174 F= -.11174621E+03 E0= -.11173995E+03 d E =-.139263E-03 mag= 1.7425
trial-energy change: -0.000139 1 .order -0.000148 -0.000250 -0.000046
step: 0.3536(harm= 0.3536) dis= 0.00421 next Energy= -111.746223 (dE=-0.153E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746219267E+03 -0.16749E-04 -0.46821E-03 252 0.269E-01 0.222E-02
DAV: 2 -0.111746229993E+03 -0.10725E-04 -0.10066E-04 240 0.353E-02 0.266E-02
DAV: 3 -0.111746233243E+03 -0.32506E-05 -0.98108E-06 208 0.105E-02
175 F= -.11174623E+03 E0= -.11173997E+03 d E =-.163050E-03 mag= 1.7424
curvature: -6.20 expect dE=-0.263E-02 dE for cont linesearch -0.200E-06
trial: gam= 0.47820 g(F)= 0.425E-03 g(S)= 0.000E+00 ort = 0.312E-04 (trialstep = 0.302E+00)
search vector abs. value= 0.737E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746302159E+03 -0.72166E-04 -0.23525E-02 256 0.602E-01 0.515E-02
DAV: 2 -0.111746297289E+03 0.48700E-05 -0.43366E-04 240 0.752E-02 0.517E-02
DAV: 3 -0.111746318136E+03 -0.20847E-04 -0.43663E-05 224 0.223E-02 0.260E-02
DAV: 4 -0.111746329024E+03 -0.10888E-04 -0.15689E-05 244 0.152E-02 0.544E-02
DAV: 5 -0.111746304971E+03 0.24053E-04 -0.32895E-05 232 0.170E-02 0.464E-02
DAV: 6 -0.111746327152E+03 -0.22181E-04 -0.13701E-05 208 0.119E-02 0.963E-03
DAV: 7 -0.111746337335E+03 -0.10183E-04 -0.10664E-06 216 0.366E-03 0.947E-03
DAV: 8 -0.111746333047E+03 0.42882E-05 -0.12053E-06 192 0.288E-03
176 F= -.11174633E+03 E0= -.11174007E+03 d E =-.998037E-04 mag= 1.7427
trial-energy change: -0.000100 1 .order -0.000096 -0.000133 -0.000059
step: 0.5402(harm= 0.5402) dis= 0.00311 next Energy= -111.746352 (dE=-0.119E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746322392E+03 0.14943E-04 -0.14678E-02 248 0.475E-01 0.395E-02
DAV: 2 -0.111746330887E+03 -0.84945E-05 -0.28932E-04 248 0.589E-02 0.307E-02
DAV: 3 -0.111746350192E+03 -0.19305E-04 -0.32946E-05 240 0.148E-02 0.455E-02
DAV: 4 -0.111746335851E+03 0.14341E-04 -0.39979E-06 192 0.684E-03 0.344E-02
DAV: 5 -0.111746349981E+03 -0.14130E-04 -0.13442E-05 216 0.711E-03 0.303E-02
DAV: 6 -0.111746349466E+03 0.51566E-06 -0.79513E-06 200 0.761E-03
177 F= -.11174635E+03 E0= -.11174027E+03 d E =-.116223E-03 mag= 1.7427
curvature: -4.52 expect dE=-0.160E-02 dE for cont linesearch -0.651E-06
trial: gam= 0.85470 g(F)= 0.354E-03 g(S)= 0.000E+00 ort = 0.326E-04 (trialstep = 0.350E+00)
search vector abs. value= 0.580E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746339957E+03 0.10025E-04 -0.24486E-02 232 0.610E-01 0.521E-02
DAV: 2 -0.111746394205E+03 -0.54248E-04 -0.49165E-04 248 0.763E-02 0.510E-02
DAV: 3 -0.111746418742E+03 -0.24538E-04 -0.51816E-05 240 0.224E-02 0.419E-02
DAV: 4 -0.111746434679E+03 -0.15937E-04 -0.34583E-05 212 0.142E-02 0.449E-02
DAV: 5 -0.111746430285E+03 0.43939E-05 -0.15197E-05 216 0.960E-03
178 F= -.11174643E+03 E0= -.11174008E+03 d E =-.808195E-04 mag= 1.7426
trial-energy change: -0.000081 1 .order -0.000093 -0.000134 -0.000053
step: 0.5781(harm= 0.5781) dis= 0.00293 next Energy= -111.746460 (dE=-0.110E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746433619E+03 0.10604E-05 -0.10411E-02 232 0.398E-01 0.528E-02
DAV: 2 -0.111746444889E+03 -0.11270E-04 -0.21299E-04 240 0.500E-02 0.423E-02
DAV: 3 -0.111746440142E+03 0.47476E-05 -0.41861E-05 232 0.204E-02
179 F= -.11174644E+03 E0= -.11174028E+03 d E =-.906758E-04 mag= 1.7426
curvature: -4.38 expect dE=-0.281E-02 dE for cont linesearch -0.978E-06
trial: gam= 1.89826 g(F)= 0.642E-03 g(S)= 0.000E+00 ort =-0.360E-04 (trialstep = 0.107E+00)
search vector abs. value= 0.214E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746485007E+03 -0.40117E-04 -0.80198E-03 240 0.350E-01 0.352E-02
DAV: 2 -0.111746494746E+03 -0.97397E-05 -0.19659E-04 252 0.465E-02 0.741E-02
DAV: 3 -0.111746473565E+03 0.21182E-04 -0.32552E-05 232 0.180E-02 0.306E-02
DAV: 4 -0.111746497047E+03 -0.23483E-04 -0.42108E-05 260 0.120E-02 0.389E-02
DAV: 5 -0.111746498531E+03 -0.14843E-05 -0.36043E-06 192 0.664E-03
180 F= -.11174650E+03 E0= -.11174030E+03 d E =-.583898E-04 mag= 1.7425
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000058 1 .order -0.000056 -0.000061 -0.000050
step: 0.4285(harm= 0.5642) dis= 0.00419 next Energy= -111.746602 (dE=-0.162E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746470446E+03 0.26601E-04 -0.73507E-02 224 0.106E+00 0.931E-02
DAV: 2 -0.111746482982E+03 -0.12536E-04 -0.13411E-03 232 0.127E-01 0.728E-02
DAV: 3 -0.111746506588E+03 -0.23606E-04 -0.17595E-04 256 0.391E-02 0.961E-02
DAV: 4 -0.111746495487E+03 0.11101E-04 -0.58735E-05 208 0.219E-02 0.705E-02
DAV: 5 -0.111746545675E+03 -0.50188E-04 -0.12572E-04 240 0.231E-02 0.798E-02
DAV: 6 -0.111746516261E+03 0.29414E-04 -0.72800E-05 240 0.232E-02 0.806E-02
DAV: 7 -0.111746346789E+03 0.16947E-03 -0.24361E-04 220 0.453E-02 0.311E-02
DAV: 8 -0.111746546444E+03 -0.19965E-03 -0.12988E-04 248 0.240E-02 0.406E-02
DAV: 9 -0.111746540978E+03 0.54664E-05 -0.20937E-04 208 0.323E-02 0.180E-02
DAV: 10 -0.111746576941E+03 -0.35964E-04 -0.47403E-05 256 0.152E-02 0.117E-02
DAV: 11 -0.111746539143E+03 0.37798E-04 -0.10310E-04 236 0.176E-02 0.673E-03
DAV: 12 -0.111746600234E+03 -0.61091E-04 -0.55921E-06 200 0.689E-03 0.237E-03
DAV: 13 -0.111746604693E+03 -0.44596E-05 -0.40977E-07 216 0.249E-03
181 F= -.11174660E+03 E0= -.11174032E+03 d E =-.164552E-03 mag= 1.7421
curvature: -9.60 expect dE=-0.510E-02 dE for cont linesearch -0.151E-05
trial: gam= 0.44158 g(F)= 0.532E-03 g(S)= 0.000E+00 ort = 0.581E-04 (trialstep = 0.171E+00)
search vector abs. value= 0.475E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746675274E+03 -0.75040E-04 -0.52953E-03 252 0.282E-01 0.215E-02
DAV: 2 -0.111746673306E+03 0.19682E-05 -0.10050E-04 240 0.354E-02 0.161E-02
DAV: 3 -0.111746680204E+03 -0.68985E-05 -0.51156E-06 184 0.900E-03
182 F= -.11174668E+03 E0= -.11174047E+03 d E =-.755109E-04 mag= 1.7422
trial-energy change: -0.000076 1 .order -0.000075 -0.000096 -0.000055
step: 0.4027(harm= 0.4027) dis= 0.00187 next Energy= -111.746717 (dE=-0.112E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746709715E+03 -0.36410E-04 -0.95841E-03 240 0.380E-01 0.611E-02
DAV: 2 -0.111746580358E+03 0.12936E-03 -0.36836E-04 248 0.654E-02 0.101E-01
DAV: 3 -0.111746649708E+03 -0.69350E-04 -0.10188E-04 220 0.293E-02 0.475E-02
DAV: 4 -0.111746687702E+03 -0.37994E-04 -0.54176E-05 232 0.181E-02 0.621E-02
DAV: 5 -0.111746684241E+03 0.34614E-05 -0.21847E-05 208 0.181E-02
183 F= -.11174668E+03 E0= -.11174044E+03 d E =-.795473E-04 mag= 1.7419
curvature: -1.72 expect dE=-0.716E-03 dE for cont linesearch -0.396E-06
trial: gam= 0.92321 g(F)= 0.417E-03 g(S)= 0.000E+00 ort =-0.331E-04 (trialstep = 0.218E+00)
search vector abs. value= 0.441E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746761181E+03 -0.73479E-04 -0.75131E-03 232 0.341E-01 0.262E-02
DAV: 2 -0.111746768533E+03 -0.73525E-05 -0.14730E-04 224 0.436E-02 0.169E-02
DAV: 3 -0.111746764820E+03 0.37130E-05 -0.10924E-05 192 0.136E-02
184 F= -.11174676E+03 E0= -.11174072E+03 d E =-.805797E-04 mag= 1.7417
trial-energy change: -0.000081 1 .order -0.000059 -0.000084 -0.000034
step: 0.3632(harm= 0.3632) dis= 0.00177 next Energy= -111.746754 (dE=-0.701E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746768269E+03 0.26442E-06 -0.33731E-03 232 0.228E-01 0.293E-02
DAV: 2 -0.111746781089E+03 -0.12820E-04 -0.10356E-04 248 0.355E-02 0.551E-02
DAV: 3 -0.111746767195E+03 0.13894E-04 -0.20906E-05 216 0.144E-02 0.214E-02
DAV: 4 -0.111746771790E+03 -0.45952E-05 -0.22525E-05 240 0.158E-02
185 F= -.11174677E+03 E0= -.11174084E+03 d E =-.875497E-04 mag= 1.7418
curvature: -2.07 expect dE=-0.671E-03 dE for cont linesearch -0.175E-06
trial: gam= 0.58084 g(F)= 0.324E-03 g(S)= 0.000E+00 ort =-0.193E-04 (trialstep = 0.247E+00)
search vector abs. value= 0.179E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746808376E+03 -0.41181E-04 -0.43181E-03 240 0.259E-01 0.253E-02
DAV: 2 -0.111746831313E+03 -0.22937E-04 -0.10562E-04 268 0.352E-02 0.350E-02
DAV: 3 -0.111746824615E+03 0.66988E-05 -0.82454E-06 200 0.957E-03
186 F= -.11174682E+03 E0= -.11174052E+03 d E =-.528245E-04 mag= 1.7416
trial-energy change: -0.000053 1 .order -0.000056 -0.000077 -0.000034
step: 0.4417(harm= 0.4417) dis= 0.00146 next Energy= -111.746841 (dE=-0.691E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746842628E+03 -0.11314E-04 -0.26667E-03 252 0.204E-01 0.488E-02
DAV: 2 -0.111746806140E+03 0.36488E-04 -0.22340E-04 248 0.438E-02 0.102E-01
DAV: 3 -0.111746791349E+03 0.14791E-04 -0.77666E-05 216 0.252E-02 0.393E-02
DAV: 4 -0.111746815817E+03 -0.24468E-04 -0.36256E-05 240 0.163E-02 0.487E-02
DAV: 5 -0.111746822122E+03 -0.63048E-05 -0.25651E-05 224 0.150E-02
187 F= -.11174682E+03 E0= -.11174048E+03 d E =-.503319E-04 mag= 1.7417
curvature: -1.26 expect dE=-0.454E-03 dE for cont linesearch -0.126E-07
trial: gam= 1.06084 g(F)= 0.359E-03 g(S)= 0.000E+00 ort = 0.422E-05 (trialstep = 0.215E+00)
search vector abs. value= 0.238E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746889374E+03 -0.73557E-04 -0.40214E-03 232 0.250E-01 0.214E-02
DAV: 2 -0.111746875097E+03 0.14276E-04 -0.87275E-05 232 0.339E-02 0.300E-02
DAV: 3 -0.111746886308E+03 -0.11211E-04 -0.10395E-05 200 0.110E-02 0.143E-02
DAV: 4 -0.111746897714E+03 -0.11406E-04 -0.12305E-05 216 0.107E-02 0.299E-02
DAV: 5 -0.111746886236E+03 0.11478E-04 -0.60752E-06 192 0.788E-03 0.111E-02
DAV: 6 -0.111746896643E+03 -0.10407E-04 -0.23396E-06 184 0.425E-03 0.950E-03
DAV: 7 -0.111746891048E+03 0.55950E-05 -0.80145E-07 192 0.237E-03
188 F= -.11174689E+03 E0= -.11174064E+03 d E =-.689260E-04 mag= 1.7415
trial-energy change: -0.000069 1 .order -0.000054 -0.000078 -0.000029
step: 0.3433(harm= 0.3433) dis= 0.00123 next Energy= -111.746885 (dE=-0.625E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746902502E+03 -0.58588E-05 -0.14532E-03 224 0.150E-01 0.137E-02
DAV: 2 -0.111746907226E+03 -0.47246E-05 -0.29769E-05 228 0.196E-02
189 F= -.11174691E+03 E0= -.11174055E+03 d E =-.851044E-04 mag= 1.7414
curvature: -1.12 expect dE=-0.283E-03 dE for cont linesearch -0.577E-07
trial: gam= 0.55408 g(F)= 0.252E-03 g(S)= 0.000E+00 ort = 0.111E-04 (trialstep = 0.240E+00)
search vector abs. value= 0.996E-03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746949811E+03 -0.47309E-04 -0.21326E-03 232 0.184E-01 0.257E-02
DAV: 2 -0.111746920881E+03 0.28930E-04 -0.85858E-05 240 0.297E-02 0.539E-02
DAV: 3 -0.111746919802E+03 0.10782E-05 -0.15225E-05 208 0.121E-02
190 F= -.11174692E+03 E0= -.11174077E+03 d E =-.125759E-04 mag= 1.7413
trial-energy change: -0.000013 1 .order -0.000047 -0.000062 -0.000032
step: 0.4974(harm= 0.4974) dis= 0.00096 next Energy= -111.746972 (dE=-0.643E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746950633E+03 -0.29753E-04 -0.24275E-03 256 0.197E-01 0.381E-02
DAV: 2 -0.111746927128E+03 0.23505E-04 -0.12272E-04 240 0.328E-02 0.540E-02
DAV: 3 -0.111746928124E+03 -0.99579E-06 -0.18037E-05 224 0.124E-02
191 F= -.11174693E+03 E0= -.11174076E+03 d E =-.208977E-04 mag= 1.7411
curvature: -0.96 expect dE=-0.146E-03 dE for cont linesearch -0.242E-06
trial: gam= 0.69316 g(F)= 0.153E-03 g(S)= 0.000E+00 ort = 0.159E-04 (trialstep = 0.292E+00)
search vector abs. value= 0.653E-03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746942396E+03 -0.15268E-04 -0.22045E-03 264 0.184E-01 0.552E-02
DAV: 2 -0.111746975195E+03 -0.32799E-04 -0.24419E-04 232 0.414E-02 0.854E-02
DAV: 3 -0.111746943677E+03 0.31519E-04 -0.46753E-05 224 0.194E-02 0.578E-02
DAV: 4 -0.111746900734E+03 0.42943E-04 -0.10699E-05 208 0.790E-03 0.726E-02
DAV: 5 -0.111746917708E+03 -0.16975E-04 -0.79728E-06 212 0.715E-03 0.874E-02
DAV: 6 -0.111746884581E+03 0.33128E-04 -0.11516E-04 224 0.311E-02 0.272E-02
DAV: 7 -0.111746978607E+03 -0.94026E-04 -0.36889E-05 240 0.147E-02 0.204E-02
DAV: 8 -0.111746989715E+03 -0.11108E-04 -0.16694E-05 216 0.108E-02 0.693E-03
DAV: 9 -0.111746985237E+03 0.44786E-05 -0.26508E-05 240 0.902E-03
192 F= -.11174699E+03 E0= -.11174071E+03 d E =-.571124E-04 mag= 1.7411
trial-energy change: -0.000057 1 .order -0.000031 -0.000048 -0.000014
step: 0.4073(harm= 0.4073) dis= 0.00069 next Energy= -111.746961 (dE=-0.333E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746999258E+03 -0.95424E-05 -0.34577E-04 252 0.729E-02 0.800E-03
DAV: 2 -0.111747003891E+03 -0.46340E-05 -0.92479E-06 216 0.105E-02
193 F= -.11174700E+03 E0= -.11174066E+03 d E =-.757674E-04 mag= 1.7411
curvature: -0.81 expect dE=-0.149E-03 dE for cont linesearch -0.336E-08
trial: gam= 1.20485 g(F)= 0.184E-03 g(S)= 0.000E+00 ort =-0.164E-05 (trialstep = 0.182E+00)
search vector abs. value= 0.113E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747033058E+03 -0.33800E-04 -0.13240E-03 232 0.144E-01 0.164E-02
DAV: 2 -0.111747033429E+03 -0.37127E-06 -0.35537E-05 220 0.192E-02
194 F= -.11174703E+03 E0= -.11174069E+03 d E =-.295374E-04 mag= 1.7411
trial-energy change: -0.000030 1 .order -0.000029 -0.000033 -0.000025
step: 0.7290(harm= 0.7290) dis= 0.00172 next Energy= -111.747070 (dE=-0.662E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747065018E+03 -0.31961E-04 -0.11897E-02 228 0.433E-01 0.563E-02
DAV: 2 -0.111747043476E+03 0.21543E-04 -0.42493E-04 232 0.618E-02 0.843E-02
DAV: 3 -0.111747020378E+03 0.23098E-04 -0.48567E-05 208 0.197E-02 0.644E-02
DAV: 4 -0.111746939491E+03 0.80886E-04 -0.21033E-05 184 0.962E-03 0.718E-02
DAV: 5 -0.111746960005E+03 -0.20514E-04 -0.33199E-06 208 0.522E-03 0.867E-02
DAV: 6 -0.111746985503E+03 -0.25498E-04 -0.98457E-05 224 0.243E-02 0.444E-02
DAV: 7 -0.111746953332E+03 0.32171E-04 -0.12527E-04 248 0.333E-02 0.310E-02
DAV: 8 -0.111747057347E+03 -0.10401E-03 -0.40340E-05 272 0.180E-02 0.115E-02
DAV: 9 -0.111747067332E+03 -0.99847E-05 -0.19287E-05 216 0.989E-03
195 F= -.11174707E+03 E0= -.11174080E+03 d E =-.634403E-04 mag= 1.7414
curvature: -2.26 expect dE=-0.418E-03 dE for cont linesearch -0.161E-05
trial: gam= 0.93467 g(F)= 0.185E-03 g(S)= 0.000E+00 ort = 0.283E-04 (trialstep = 0.269E+00)
search vector abs. value= 0.122E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747109564E+03 -0.52217E-04 -0.31699E-03 248 0.220E-01 0.192E-02
DAV: 2 -0.111747117220E+03 -0.76567E-05 -0.73997E-05 252 0.270E-02
196 F= -.11174712E+03 E0= -.11174086E+03 d E =-.498886E-04 mag= 1.7414
trial-energy change: -0.000050 1 .order -0.000042 -0.000057 -0.000026
step: 0.5030(harm= 0.5030) dis= 0.00121 next Energy= -111.747120 (dE=-0.532E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747128643E+03 -0.19079E-04 -0.24302E-03 272 0.192E-01 0.366E-02
DAV: 2 -0.111747130468E+03 -0.18254E-05 -0.13522E-04 248 0.281E-02 0.452E-02
DAV: 3 -0.111747044787E+03 0.85681E-04 -0.42524E-05 224 0.130E-02 0.435E-02
DAV: 4 -0.111747101683E+03 -0.56896E-04 -0.75955E-06 188 0.727E-03 0.365E-02
DAV: 5 -0.111747091569E+03 0.10114E-04 -0.45860E-05 228 0.188E-02 0.642E-02
DAV: 6 -0.111747034682E+03 0.56887E-04 -0.63257E-05 224 0.221E-02 0.508E-02
DAV: 7 -0.111747083481E+03 -0.48799E-04 -0.26398E-05 232 0.145E-02 0.314E-02
DAV: 8 -0.111747125617E+03 -0.42136E-04 -0.96748E-06 208 0.110E-02 0.507E-03
DAV: 9 -0.111747130624E+03 -0.50073E-05 -0.82546E-06 224 0.594E-03
197 F= -.11174713E+03 E0= -.11174085E+03 d E =-.632923E-04 mag= 1.7413
curvature: -1.46 expect dE=-0.369E-03 dE for cont linesearch -0.582E-06
trial: gam= 1.43802 g(F)= 0.254E-03 g(S)= 0.000E+00 ort = 0.221E-04 (trialstep = 0.136E+00)
search vector abs. value= 0.285E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747164492E+03 -0.38875E-04 -0.18270E-03 256 0.170E-01 0.162E-02
DAV: 2 -0.111747163063E+03 0.14292E-05 -0.44713E-05 224 0.217E-02
198 F= -.11174716E+03 E0= -.11174094E+03 d E =-.324385E-04 mag= 1.7413
trial-energy change: -0.000032 1 .order -0.000033 -0.000039 -0.000026
step: 0.4242(harm= 0.4242) dis= 0.00154 next Energy= -111.747191 (dE=-0.606E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747190476E+03 -0.25984E-04 -0.83191E-03 232 0.361E-01 0.466E-02
DAV: 2 -0.111747191371E+03 -0.89563E-06 -0.29541E-04 236 0.477E-02 0.582E-02
DAV: 3 -0.111747121150E+03 0.70221E-04 -0.11708E-05 208 0.119E-02 0.573E-02
DAV: 4 -0.111747131463E+03 -0.10313E-04 -0.40889E-06 192 0.655E-03 0.525E-02
DAV: 5 -0.111747129608E+03 0.18553E-05 -0.51971E-06 184 0.607E-03
199 F= -.11174713E+03 E0= -.11174090E+03 d E =0.101589E-05 mag= 1.7408
curvature: -2.11 expect dE=-0.308E-03 dE for cont linesearch -0.453E-05
ZBRENT: increasing intervall
opt : 1.0014 next Energy= -111.747108 (dE= 0.229E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746961521E+03 0.16994E-03 -0.32804E-02 240 0.721E-01 0.793E-02
DAV: 2 -0.111747083231E+03 -0.12171E-03 -0.85501E-04 240 0.996E-02 0.134E-01
DAV: 3 -0.111747040877E+03 0.42354E-04 -0.17526E-04 232 0.387E-02 0.540E-02
DAV: 4 -0.111747056881E+03 -0.16004E-04 -0.14094E-04 244 0.258E-02 0.855E-02
DAV: 5 -0.111747054108E+03 0.27735E-05 -0.37384E-05 240 0.179E-02
200 F= -.11174705E+03 E0= -.11174073E+03 d E =0.765164E-04 mag= 1.7408
curvature: 10.23 expect dE= 0.116E-01 dE for cont linesearch 0.174E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5754 next Energy= -111.747136 (dE=-0.489E-05)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747073166E+03 -0.16284E-04 -0.18047E-02 256 0.533E-01 0.356E-02
DAV: 2 -0.111747146391E+03 -0.73225E-04 -0.32414E-04 236 0.640E-02 0.288E-02
DAV: 3 -0.111747165385E+03 -0.18994E-04 -0.44632E-05 216 0.176E-02 0.224E-02
DAV: 4 -0.111747175542E+03 -0.10157E-04 -0.29824E-05 192 0.936E-03 0.333E-02
DAV: 5 -0.111747159439E+03 0.16103E-04 -0.24792E-06 184 0.561E-03 0.288E-02
DAV: 6 -0.111747146182E+03 0.13257E-04 -0.81845E-07 208 0.285E-03 0.289E-02
DAV: 7 -0.111747160069E+03 -0.13887E-04 -0.13428E-06 184 0.270E-03 0.266E-02
DAV: 8 -0.111747163148E+03 -0.30790E-05 -0.99783E-05 224 0.199E-02
201 F= -.11174716E+03 E0= -.11174092E+03 d E =-.325236E-04 mag= 1.7408
curvature: -0.35 expect dE=-0.109E-03 dE for cont linesearch -0.145E-06
trial: gam= 1.51664 g(F)= 0.315E-03 g(S)= 0.000E+00 ort =-0.345E-04 (trialstep = 0.942E-01)
search vector abs. value= 0.676E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747198576E+03 -0.38507E-04 -0.21290E-03 240 0.183E-01 0.154E-02
DAV: 2 -0.111747225572E+03 -0.26996E-04 -0.56328E-05 248 0.232E-02 0.213E-02
DAV: 3 -0.111747216189E+03 0.93829E-05 -0.15406E-06 240 0.481E-03
202 F= -.11174722E+03 E0= -.11174086E+03 d E =-.530412E-04 mag= 1.7408
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000053 1 .order -0.000023 -0.000025 -0.000021
step: 0.3768(harm= 0.6458) dis= 0.00213 next Energy= -111.747248 (dE=-0.849E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747239349E+03 -0.13778E-04 -0.18629E-02 220 0.541E-01 0.590E-02
DAV: 2 -0.111747273958E+03 -0.34608E-04 -0.53158E-04 224 0.670E-02 0.717E-02
DAV: 3 -0.111747191939E+03 0.82018E-04 -0.14109E-05 212 0.140E-02 0.716E-02
DAV: 4 -0.111747148258E+03 0.43681E-04 -0.21366E-05 224 0.134E-02 0.729E-02
DAV: 5 -0.111747149035E+03 -0.77744E-06 -0.32640E-05 232 0.188E-02
203 F= -.11174715E+03 E0= -.11174065E+03 d E =0.141123E-04 mag= 1.7405
curvature: -6.32 expect dE=-0.246E-02 dE for cont linesearch -0.225E-04
ZBRENT: increasing intervall
opt : 0.9419 next Energy= -111.747197 (dE=-0.343E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747155956E+03 -0.76977E-05 -0.73780E-02 240 0.108E+00 0.131E-01
DAV: 2 -0.111747069634E+03 0.86321E-04 -0.22596E-03 232 0.154E-01 0.253E-01
DAV: 3 -0.111747015289E+03 0.54345E-04 -0.52443E-04 216 0.650E-02 0.111E-01
DAV: 4 -0.111747151373E+03 -0.13608E-03 -0.21190E-04 232 0.294E-02 0.979E-02
DAV: 5 -0.111747154340E+03 -0.29670E-05 -0.12179E-05 224 0.126E-02
204 F= -.11174715E+03 E0= -.11174090E+03 d E =0.880771E-05 mag= 1.7408
curvature: -13.59 expect dE=-0.127E-01 dE for cont linesearch -0.112E-05
trial: gam= 2.13134 g(F)= 0.937E-03 g(S)= 0.000E+00 ort = 0.236E-04 (trialstep = 0.562E-01)
search vector abs. value= 0.317E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746978367E+03 0.17301E-03 -0.35504E-03 240 0.236E-01 0.113E-01
DAV: 2 -0.111747313779E+03 -0.33541E-03 -0.10399E-03 232 0.566E-02 0.156E-01
DAV: 3 -0.111746886050E+03 0.42773E-03 -0.57373E-05 240 0.227E-02 0.170E-01
DAV: 4 -0.111746401786E+03 0.48426E-03 -0.26047E-04 244 0.265E-02 0.193E-01
DAV: 5 -0.111746963096E+03 -0.56131E-03 -0.13195E-03 244 0.816E-02 0.406E-01
DAV: 6 -0.111745808592E+03 0.11545E-02 -0.69005E-04 228 0.695E-02 0.809E-02
DAV: 7 -0.111747098206E+03 -0.12896E-02 -0.17773E-04 280 0.408E-02 0.454E-02
DAV: 8 -0.111747274571E+03 -0.17637E-03 -0.10126E-04 240 0.256E-02 0.165E-02
DAV: 9 -0.111747279685E+03 -0.51140E-05 -0.72019E-05 240 0.155E-02
205 F= -.11174728E+03 E0= -.11174091E+03 d E =-.125345E-03 mag= 1.7407
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000125 1 .order -0.000049 -0.000055 -0.000043
step: 0.2246(harm= 0.2494) dis= 0.00273 next Energy= -111.747277 (dE=-0.123E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747342694E+03 -0.68122E-04 -0.31557E-02 256 0.702E-01 0.565E-02
DAV: 2 -0.111747409968E+03 -0.67274E-04 -0.65855E-04 232 0.838E-02 0.715E-02
DAV: 3 -0.111747370712E+03 0.39256E-04 -0.47883E-05 216 0.203E-02 0.583E-02
DAV: 4 -0.111747353793E+03 0.16920E-04 -0.90046E-06 224 0.707E-03 0.593E-02
DAV: 5 -0.111747313067E+03 0.40726E-04 -0.22522E-06 196 0.433E-03 0.616E-02
DAV: 6 -0.111747309269E+03 0.37978E-05 -0.49877E-07 200 0.256E-03
206 F= -.11174731E+03 E0= -.11174107E+03 d E =-.154929E-03 mag= 1.7408
curvature: -3.94 expect dE=-0.135E-02 dE for cont linesearch -0.175E-04
ZBRENT: increasing intervall
opt : 0.5616 next Energy= -111.747304 (dE=-0.150E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747112160E+03 0.20091E-03 -0.12600E-01 232 0.140E+00 0.139E-01
DAV: 2 -0.111747201140E+03 -0.88980E-04 -0.28944E-03 240 0.181E-01 0.248E-01
DAV: 3 -0.111747000078E+03 0.20106E-03 -0.42918E-04 232 0.618E-02 0.122E-01
DAV: 4 -0.111747176091E+03 -0.17601E-03 -0.37550E-04 256 0.403E-02 0.133E-01
DAV: 5 -0.111747173977E+03 0.21136E-05 -0.89400E-05 220 0.261E-02
207 F= -.11174717E+03 E0= -.11174059E+03 d E =-.196372E-04 mag= 1.7409
curvature: 1.14 expect dE= 0.173E-02 dE for cont linesearch 0.358E-05
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4076 next Energy= -111.747198 (dE=-0.440E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747133145E+03 0.42946E-04 -0.26468E-02 220 0.642E-01 0.873E-02
DAV: 2 -0.111747155355E+03 -0.22210E-04 -0.74651E-04 248 0.938E-02 0.143E-01
DAV: 3 -0.111747175881E+03 -0.20526E-04 -0.17935E-04 232 0.392E-02 0.511E-02
DAV: 4 -0.111747313332E+03 -0.13745E-03 -0.28473E-04 248 0.330E-02 0.158E-01
DAV: 5 -0.111747168243E+03 0.14509E-03 -0.14132E-04 224 0.319E-02 0.478E-02
DAV: 6 -0.111747335994E+03 -0.16775E-03 -0.36656E-05 224 0.159E-02 0.426E-02
DAV: 7 -0.111747368658E+03 -0.32664E-04 -0.69514E-05 232 0.152E-02 0.303E-02
DAV: 8 -0.111747328527E+03 0.40131E-04 -0.21966E-04 240 0.248E-02 0.123E-02
DAV: 9 -0.111747391552E+03 -0.63025E-04 -0.38768E-05 220 0.123E-02 0.469E-03
DAV: 10 -0.111747408707E+03 -0.17155E-04 -0.10684E-05 224 0.613E-03 0.300E-03
DAV: 11 -0.111747424280E+03 -0.15573E-04 -0.84454E-07 208 0.298E-03 0.147E-03
DAV: 12 -0.111747427527E+03 -0.32478E-05 -0.14287E-07 200 0.116E-03
208 F= -.11174743E+03 E0= -.11174110E+03 d E =-.273187E-03 mag= 1.7408
curvature: -7.74 expect dE=-0.540E-02 dE for cont linesearch -0.933E-05
ZBRENT: bisectioning
opt : 0.3161 next Energy= -111.747442 (dE=-0.288E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747423283E+03 0.99644E-06 -0.93052E-03 256 0.381E-01 0.318E-02
DAV: 2 -0.111747427944E+03 -0.46609E-05 -0.20946E-04 240 0.464E-02 0.461E-02
DAV: 3 -0.111747423069E+03 0.48753E-05 -0.16772E-05 208 0.121E-02
209 F= -.11174742E+03 E0= -.11174117E+03 d E =-.268729E-03 mag= 1.7408
curvature: -12.13 expect dE=-0.530E-02 dE for cont linesearch -0.260E-07
trial: gam= 0.35809 g(F)= 0.437E-03 g(S)= 0.000E+00 ort =-0.824E-05 (trialstep = 0.108E+00)
search vector abs. value= 0.450E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747452586E+03 -0.24642E-04 -0.16907E-03 272 0.157E-01 0.308E-02
DAV: 2 -0.111747481401E+03 -0.28815E-04 -0.93513E-05 244 0.282E-02 0.471E-02
DAV: 3 -0.111747462958E+03 0.18443E-04 -0.78849E-06 184 0.896E-03 0.370E-02
DAV: 4 -0.111747423366E+03 0.39593E-04 -0.16746E-05 208 0.871E-03 0.548E-02
DAV: 5 -0.111747444276E+03 -0.20910E-04 -0.53898E-06 220 0.642E-03 0.687E-02
DAV: 6 -0.111747391465E+03 0.52811E-04 -0.75350E-05 240 0.251E-02 0.174E-02
DAV: 7 -0.111747471125E+03 -0.79660E-04 -0.58876E-05 232 0.155E-02 0.912E-03
DAV: 8 -0.111747483486E+03 -0.12361E-04 -0.49689E-06 224 0.520E-03 0.388E-03
DAV: 9 -0.111747479782E+03 0.37038E-05 -0.10898E-05 200 0.585E-03
210 F= -.11174748E+03 E0= -.11174116E+03 d E =-.567130E-04 mag= 1.7408
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000057 1 .order -0.000043 -0.000047 -0.000038
step: 0.4326(harm= 0.5871) dis= 0.00188 next Energy= -111.747550 (dE=-0.127E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747539168E+03 -0.55682E-04 -0.15216E-02 240 0.472E-01 0.369E-02
DAV: 2 -0.111747556590E+03 -0.17423E-04 -0.30121E-04 244 0.591E-02 0.335E-02
DAV: 3 -0.111747555218E+03 0.13727E-05 -0.32835E-05 208 0.156E-02
211 F= -.11174756E+03 E0= -.11174129E+03 d E =-.132149E-03 mag= 1.7409
curvature: -2.73 expect dE=-0.386E-03 dE for cont linesearch -0.651E-05
ZBRENT: extrapolating
opt : 0.5669 next Energy= -111.747562 (dE=-0.139E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747555383E+03 0.12070E-05 -0.26021E-03 228 0.195E-01 0.437E-02
DAV: 2 -0.111747555017E+03 0.36613E-06 -0.12855E-04 256 0.311E-02 0.488E-02
DAV: 3 -0.111747530008E+03 0.25009E-04 -0.91037E-06 204 0.886E-03 0.459E-02
DAV: 4 -0.111747514142E+03 0.15866E-04 -0.14104E-06 232 0.334E-03 0.455E-02
DAV: 5 -0.111747542690E+03 -0.28547E-04 -0.38857E-05 232 0.161E-02 0.918E-02
DAV: 6 -0.111747289242E+03 0.25345E-03 -0.30761E-04 232 0.406E-02 0.265E-02
DAV: 7 -0.111747506401E+03 -0.21716E-03 -0.74829E-05 264 0.179E-02 0.296E-02
DAV: 8 -0.111747534702E+03 -0.28301E-04 -0.73700E-05 232 0.174E-02 0.195E-02
DAV: 9 -0.111747528066E+03 0.66359E-05 -0.68606E-05 252 0.149E-02
212 F= -.11174753E+03 E0= -.11174122E+03 d E =-.104998E-03 mag= 1.7410
curvature: -2.91 expect dE=-0.676E-03 dE for cont linesearch -0.747E-07
trial: gam= 0.66727 g(F)= 0.232E-03 g(S)= 0.000E+00 ort =-0.107E-04 (trialstep = 0.200E+00)
search vector abs. value= 0.222E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747550437E+03 -0.15735E-04 -0.31041E-03 236 0.217E-01 0.181E-02
DAV: 2 -0.111747590016E+03 -0.39579E-04 -0.65153E-05 232 0.289E-02 0.207E-02
DAV: 3 -0.111747595894E+03 -0.58777E-05 -0.49879E-06 176 0.760E-03
213 F= -.11174760E+03 E0= -.11174132E+03 d E =-.678273E-04 mag= 1.7410
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000068 1 .order -0.000041 -0.000045 -0.000036
step: 0.7996(harm= 1.0412) dis= 0.00237 next Energy= -111.747645 (dE=-0.117E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747644671E+03 -0.54655E-04 -0.27317E-02 252 0.643E-01 0.654E-02
DAV: 2 -0.111747585398E+03 0.59272E-04 -0.62019E-04 232 0.871E-02 0.104E-01
DAV: 3 -0.111747604362E+03 -0.18963E-04 -0.88824E-05 224 0.295E-02 0.543E-02
DAV: 4 -0.111747639711E+03 -0.35350E-04 -0.75135E-05 232 0.220E-02 0.694E-02
DAV: 5 -0.111747622749E+03 0.16962E-04 -0.42420E-05 224 0.183E-02 0.501E-02
DAV: 6 -0.111747637677E+03 -0.14928E-04 -0.44241E-05 216 0.157E-02 0.316E-02
DAV: 7 -0.111747608394E+03 0.29283E-04 -0.45339E-05 240 0.178E-02 0.228E-02
DAV: 8 -0.111747647077E+03 -0.38683E-04 -0.40780E-05 224 0.124E-02 0.220E-02
DAV: 9 -0.111747652231E+03 -0.51540E-05 -0.44277E-05 224 0.135E-02
214 F= -.11174765E+03 E0= -.11174137E+03 d E =-.124165E-03 mag= 1.7409
curvature: -4.72 expect dE=-0.143E-02 dE for cont linesearch -0.804E-05
ZBRENT: increasing intervall
opt : 1.9989 next Energy= -111.747582 (dE=-0.540E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747446552E+03 0.20052E-03 -0.10964E-01 236 0.129E+00 0.106E-01
DAV: 2 -0.111747442701E+03 0.38509E-05 -0.21741E-03 224 0.165E-01 0.143E-01
DAV: 3 -0.111747496309E+03 -0.53608E-04 -0.21336E-04 216 0.476E-02 0.748E-02
DAV: 4 -0.111747543252E+03 -0.46943E-04 -0.19912E-04 240 0.373E-02 0.120E-01
DAV: 5 -0.111747469962E+03 0.73291E-04 -0.11023E-04 232 0.308E-02 0.797E-02
DAV: 6 -0.111747534219E+03 -0.64257E-04 -0.95751E-05 220 0.230E-02 0.548E-02
DAV: 7 -0.111747412767E+03 0.12145E-03 -0.16057E-04 232 0.332E-02 0.263E-02
DAV: 8 -0.111747534705E+03 -0.12194E-03 -0.10594E-04 224 0.196E-02 0.368E-02
DAV: 9 -0.111747549925E+03 -0.15220E-04 -0.12418E-04 224 0.227E-02 0.198E-02
DAV: 10 -0.111747558178E+03 -0.82537E-05 -0.63085E-05 252 0.151E-02
215 F= -.11174756E+03 E0= -.11174128E+03 d E =-.301118E-04 mag= 1.7409
curvature: 41.26 expect dE= 0.689E-01 dE for cont linesearch 0.534E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.1187 next Energy= -111.747662 (dE=-0.134E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747550209E+03 -0.28405E-06 -0.59121E-02 236 0.945E-01 0.771E-02
DAV: 2 -0.111747619102E+03 -0.68893E-04 -0.11639E-03 240 0.120E-01 0.100E-01
DAV: 3 -0.111747628157E+03 -0.90547E-05 -0.11234E-04 240 0.338E-02 0.559E-02
DAV: 4 -0.111747642156E+03 -0.13999E-04 -0.10780E-04 244 0.244E-02 0.720E-02
DAV: 5 -0.111747629486E+03 0.12670E-04 -0.40442E-05 224 0.182E-02 0.618E-02
DAV: 6 -0.111747642818E+03 -0.13331E-04 -0.25258E-05 220 0.118E-02 0.497E-02
DAV: 7 -0.111747494339E+03 0.14848E-03 -0.26716E-04 232 0.379E-02 0.266E-02
DAV: 8 -0.111747630898E+03 -0.13656E-03 -0.84344E-05 236 0.195E-02 0.349E-02
DAV: 9 -0.111747635727E+03 -0.48285E-05 -0.14028E-04 232 0.246E-02 0.148E-02
DAV: 10 -0.111747659041E+03 -0.23315E-04 -0.37769E-05 220 0.127E-02 0.851E-03
DAV: 11 -0.111747646343E+03 0.12699E-04 -0.49820E-05 224 0.115E-02 0.441E-03
DAV: 12 -0.111747680630E+03 -0.34287E-04 -0.27946E-06 188 0.491E-03 0.168E-03
DAV: 13 -0.111747682922E+03 -0.22921E-05 -0.35853E-07 184 0.199E-03
216 F= -.11174768E+03 E0= -.11174141E+03 d E =-.154855E-03 mag= 1.7409
curvature: -0.76 expect dE=-0.413E-03 dE for cont linesearch -0.779E-08
trial: gam= 2.16544 g(F)= 0.545E-03 g(S)= 0.000E+00 ort =-0.478E-05 (trialstep = 0.779E-01)
search vector abs. value= 0.109E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747720121E+03 -0.39492E-04 -0.23397E-03 256 0.187E-01 0.134E-02
DAV: 2 -0.111747722463E+03 -0.23416E-05 -0.41517E-05 240 0.227E-02
217 F= -.11174772E+03 E0= -.11174145E+03 d E =-.395414E-04 mag= 1.7409
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000040 1 .order -0.000038 -0.000042 -0.000034
step: 0.3116(harm= 0.4464) dis= 0.00200 next Energy= -111.747802 (dE=-0.119E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747786814E+03 -0.66692E-04 -0.21044E-02 256 0.560E-01 0.439E-02
DAV: 2 -0.111747802616E+03 -0.15803E-04 -0.37100E-04 236 0.680E-02 0.288E-02
DAV: 3 -0.111747796425E+03 0.61915E-05 -0.22603E-05 212 0.185E-02
218 F= -.11174780E+03 E0= -.11174170E+03 d E =-.113503E-03 mag= 1.7408
curvature: -3.95 expect dE=-0.141E-02 dE for cont linesearch -0.290E-04
ZBRENT: increasing intervall
opt : 0.7789 next Energy= -111.747855 (dE=-0.172E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747745090E+03 0.57527E-04 -0.83989E-02 224 0.112E+00 0.886E-02
DAV: 2 -0.111747811136E+03 -0.66046E-04 -0.14926E-03 252 0.137E-01 0.651E-02
DAV: 3 -0.111747780701E+03 0.30435E-04 -0.13323E-04 248 0.402E-02 0.881E-02
DAV: 4 -0.111747788152E+03 -0.74510E-05 -0.56163E-05 224 0.264E-02
219 F= -.11174779E+03 E0= -.11174191E+03 d E =-.105230E-03 mag= 1.7411
curvature: -7.97 expect dE=-0.993E-02 dE for cont linesearch -0.829E-05
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6510 next Energy= -111.747795 (dE=-0.112E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747780233E+03 0.46760E-06 -0.66255E-03 232 0.314E-01 0.127E-01
DAV: 2 -0.111747279283E+03 0.50095E-03 -0.15296E-03 232 0.113E-01 0.284E-01
DAV: 3 -0.111747472138E+03 -0.19285E-03 -0.64955E-04 224 0.707E-02 0.120E-01
DAV: 4 -0.111747609784E+03 -0.13765E-03 -0.12389E-04 240 0.281E-02 0.201E-02
DAV: 5 -0.111747841871E+03 -0.23209E-03 -0.14562E-05 224 0.134E-02 0.121E-02
DAV: 6 -0.111747844851E+03 -0.29803E-05 -0.12082E-06 232 0.344E-03
220 F= -.11174784E+03 E0= -.11174159E+03 d E =-.161929E-03 mag= 1.7408
curvature: -6.56 expect dE=-0.543E-02 dE for cont linesearch -0.323E-07
trial: gam= 1.51823 g(F)= 0.829E-03 g(S)= 0.000E+00 ort =-0.734E-05 (trialstep = 0.809E-01)
search vector abs. value= 0.260E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747894777E+03 -0.52906E-04 -0.59976E-03 240 0.300E-01 0.233E-02
DAV: 2 -0.111747909285E+03 -0.14509E-04 -0.13032E-04 236 0.382E-02 0.250E-02
DAV: 3 -0.111747907619E+03 0.16660E-05 -0.82975E-06 176 0.867E-03
221 F= -.11174791E+03 E0= -.11174168E+03 d E =-.627685E-04 mag= 1.7408
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000063 1 .order -0.000063 -0.000066 -0.000059
step: 0.3237(harm= 0.7928) dis= 0.00324 next Energy= -111.748169 (dE=-0.324E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747978985E+03 -0.69699E-04 -0.53968E-02 232 0.901E-01 0.798E-02
DAV: 2 -0.111748020399E+03 -0.41414E-04 -0.10565E-03 240 0.114E-01 0.809E-02
DAV: 3 -0.111748003718E+03 0.16681E-04 -0.10393E-04 240 0.320E-02 0.563E-02
DAV: 4 -0.111748015932E+03 -0.12214E-04 -0.94176E-05 248 0.237E-02 0.725E-02
DAV: 5 -0.111747975915E+03 0.40017E-04 -0.91196E-05 224 0.263E-02 0.988E-02
DAV: 6 -0.111747929059E+03 0.46856E-04 -0.79071E-05 212 0.255E-02 0.227E-02
DAV: 7 -0.111748003111E+03 -0.74051E-04 -0.67192E-05 256 0.148E-02 0.285E-02
DAV: 8 -0.111748019940E+03 -0.16829E-04 -0.27243E-05 216 0.101E-02 0.244E-02
DAV: 9 -0.111748020350E+03 -0.40930E-06 -0.63386E-05 236 0.160E-02
222 F= -.11174802E+03 E0= -.11174179E+03 d E =-.175499E-03 mag= 1.7408
curvature: -7.14 expect dE=-0.308E-02 dE for cont linesearch -0.425E-04
ZBRENT: increasing intervall
opt : 0.8094 next Energy= -111.748046 (dE=-0.201E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747798354E+03 0.22159E-03 -0.21592E-01 232 0.180E+00 0.136E-01
DAV: 2 -0.111747988212E+03 -0.18986E-03 -0.40439E-03 240 0.226E-01 0.146E-01
DAV: 3 -0.111747960028E+03 0.28184E-04 -0.36018E-04 236 0.627E-02 0.763E-02
DAV: 4 -0.111748036127E+03 -0.76099E-04 -0.12312E-04 256 0.380E-02 0.137E-01
DAV: 5 -0.111747884061E+03 0.15207E-03 -0.24819E-04 232 0.454E-02 0.139E-01
DAV: 6 -0.111747938258E+03 -0.54198E-04 -0.10862E-04 220 0.329E-02 0.259E-02
DAV: 7 -0.111748043486E+03 -0.10523E-03 -0.21690E-05 244 0.172E-02 0.168E-02
DAV: 8 -0.111748066786E+03 -0.23301E-04 -0.17890E-05 196 0.877E-03 0.151E-02
DAV: 9 -0.111748070369E+03 -0.35824E-05 -0.15116E-05 192 0.760E-03
223 F= -.11174807E+03 E0= -.11174187E+03 d E =-.225518E-03 mag= 1.7408
curvature: -4.31 expect dE=-0.701E-02 dE for cont linesearch -0.697E-05
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6430 next Energy= -111.748087 (dE=-0.243E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111748056160E+03 0.10626E-04 -0.25394E-02 240 0.618E-01 0.479E-02
DAV: 2 -0.111748083436E+03 -0.27276E-04 -0.50980E-04 248 0.780E-02 0.536E-02
DAV: 3 -0.111748093364E+03 -0.99273E-05 -0.45611E-05 224 0.205E-02
224 F= -.11174809E+03 E0= -.11174187E+03 d E =-.248513E-03 mag= 1.7409
curvature: -10.56 expect dE=-0.103E-01 dE for cont linesearch -0.364E-06
trial: gam= 1.29396 g(F)= 0.974E-03 g(S)= 0.000E+00 ort =-0.300E-04 (trialstep = 0.113E+00)
search vector abs. value= 0.445E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111748175284E+03 -0.91847E-04 -0.19126E-02 252 0.533E-01 0.452E-02
DAV: 2 -0.111748182573E+03 -0.72894E-05 -0.37233E-04 240 0.682E-02 0.419E-02
DAV: 3 -0.111748198514E+03 -0.15941E-04 -0.28941E-05 228 0.180E-02 0.349E-02
DAV: 4 -0.111748209418E+03 -0.10904E-04 -0.50473E-05 232 0.203E-02 0.908E-02
DAV: 5 -0.111748143774E+03 0.65644E-04 -0.22686E-05 224 0.154E-02 0.372E-02
DAV: 6 -0.111748171526E+03 -0.27752E-04 -0.27480E-05 232 0.116E-02 0.187E-02
DAV: 7 -0.111748210564E+03 -0.39038E-04 -0.25419E-05 208 0.102E-02 0.171E-02
DAV: 8 -0.111748212196E+03 -0.16316E-05 -0.46721E-06 208 0.451E-03
225 F= -.11174821E+03 E0= -.11174201E+03 d E =-.118832E-03 mag= 1.7408
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000119 1 .order -0.000100 -0.000106 -0.000094
step: 0.4526(harm= 1.0372) dis= 0.00640 next Energy= -111.748578 (dE=-0.485E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111748245861E+03 -0.35297E-04 -0.17048E-01 216 0.159E+00 0.120E-01
DAV: 2 -0.111748416920E+03 -0.17106E-03 -0.29727E-03 220 0.190E-01 0.110E-01
DAV: 3 -0.111748340842E+03 0.76078E-04 -0.29945E-04 240 0.533E-02 0.108E-01
DAV: 4 -0.111748378526E+03 -0.37684E-04 -0.19401E-04 232 0.312E-02 0.110E-01
DAV: 5 -0.111748322755E+03 0.55770E-04 -0.12702E-04 232 0.267E-02 0.926E-02
DAV: 6 -0.111748364015E+03 -0.41260E-04 -0.70827E-05 232 0.211E-02 0.792E-02
DAV: 7 -0.111748193179E+03 0.17084E-03 -0.45383E-04 240 0.456E-02 0.607E-02
DAV: 8 -0.111748218391E+03 -0.25213E-04 -0.17389E-04 252 0.340E-02 0.584E-02
DAV: 9 -0.111748305296E+03 -0.86905E-04 -0.64499E-04 228 0.481E-02 0.245E-02
DAV: 10 -0.111748388967E+03 -0.83671E-04 -0.14088E-04 260 0.226E-02 0.110E-02
DAV: 11 -0.111748380810E+03 0.81577E-05 -0.99279E-05 236 0.153E-02
226 F= -.11174838E+03 E0= -.11174220E+03 d E =-.287446E-03 mag= 1.7405
curvature: -14.79 expect dE=-0.939E-02 dE for cont linesearch -0.104E-03
ZBRENT: increasing intervall
opt : 1.1315 next Energy= -111.748575 (dE=-0.482E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111747772088E+03 0.61688E-03 -0.68181E-01 228 0.319E+00 0.234E-01
DAV: 2 -0.111748452546E+03 -0.68046E-03 -0.11600E-02 232 0.379E-01 0.206E-01
DAV: 3 -0.111748175130E+03 0.27742E-03 -0.10944E-03 240 0.107E-01 0.202E-01
DAV: 4 -0.111748372062E+03 -0.19693E-03 -0.55797E-04 236 0.619E-02 0.210E-01
DAV: 5 -0.111748193891E+03 0.17817E-03 -0.77155E-04 232 0.697E-02 0.233E-01
DAV: 6 -0.111748240833E+03 -0.46941E-04 -0.40428E-04 232 0.552E-02 0.102E-01
DAV: 7 -0.111748345472E+03 -0.10464E-03 -0.36272E-04 248 0.482E-02 0.809E-02
DAV: 8 -0.111748190348E+03 0.15512E-03 -0.34176E-04 252 0.494E-02 0.759E-02
DAV: 9 -0.111748400038E+03 -0.20969E-03 -0.99218E-04 220 0.575E-02 0.462E-02
DAV: 10 -0.111748476873E+03 -0.76835E-04 -0.31312E-04 256 0.325E-02 0.191E-02
DAV: 11 -0.111748471024E+03 0.58495E-05 -0.21323E-04 244 0.232E-02 0.112E-02
DAV: 12 -0.111748541478E+03 -0.70454E-04 -0.70744E-05 228 0.138E-02 0.613E-03
DAV: 13 -0.111748600661E+03 -0.59184E-04 -0.21898E-06 204 0.539E-03 0.345E-03
DAV: 14 -0.111748612058E+03 -0.11396E-04 -0.74829E-07 208 0.290E-03 0.130E-03
DAV: 15 -0.111748617155E+03 -0.50972E-05 -0.16952E-07 232 0.150E-03
227 F= -.11174862E+03 E0= -.11174244E+03 d E =-.523791E-03 mag= 1.7397
curvature: -27.57 expect dE=-0.460E-01 dE for cont linesearch -0.161E-05
trial: gam= 1.63324 g(F)= 0.167E-02 g(S)= 0.000E+00 ort =-0.510E-04 (trialstep = 0.117E+00)
search vector abs. value= 0.120E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111748730799E+03 -0.11874E-03 -0.56233E-02 224 0.904E-01 0.667E-02
DAV: 2 -0.111748788955E+03 -0.58157E-04 -0.91790E-04 260 0.106E-01 0.433E-02
DAV: 3 -0.111748774532E+03 0.14423E-04 -0.69568E-05 232 0.267E-02 0.636E-02
DAV: 4 -0.111748767709E+03 0.68232E-05 -0.27616E-05 224 0.158E-02
228 F= -.11174877E+03 E0= -.11174275E+03 d E =-.150554E-03 mag= 1.7397
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000151 1 .order -0.000176 -0.000186 -0.000166
step: 0.4691(harm= 1.0893) dis= 0.01147 next Energy= -111.749481 (dE=-0.864E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111748576807E+03 0.19772E-03 -0.50486E-01 240 0.271E+00 0.220E-01
DAV: 2 -0.111748826240E+03 -0.24943E-03 -0.83526E-03 232 0.324E-01 0.176E-01
DAV: 3 -0.111749003169E+03 -0.17693E-03 -0.66084E-04 232 0.843E-02 0.126E-01
DAV: 4 -0.111749126471E+03 -0.12330E-03 -0.10537E-03 240 0.864E-02 0.428E-01
DAV: 5 -0.111747886666E+03 0.12398E-02 -0.44672E-04 232 0.666E-02 0.133E-01
DAV: 6 -0.111748740789E+03 -0.85412E-03 -0.36709E-04 260 0.501E-02 0.770E-02
DAV: 7 -0.111748889345E+03 -0.14856E-03 -0.17283E-04 248 0.414E-02 0.309E-02
DAV: 8 -0.111749018475E+03 -0.12913E-03 -0.24540E-04 224 0.205E-02 0.547E-02
DAV: 9 -0.111749055614E+03 -0.37139E-04 -0.23534E-04 240 0.285E-02 0.386E-02
DAV: 10 -0.111749045222E+03 0.10392E-04 -0.21606E-04 256 0.257E-02 0.185E-02
DAV: 11 -0.111749052099E+03 -0.68771E-05 -0.17288E-04 236 0.204E-02 0.955E-03
DAV: 12 -0.111749124202E+03 -0.72103E-04 -0.20944E-05 220 0.103E-02 0.399E-03
DAV: 13 -0.111749151885E+03 -0.27683E-04 -0.18461E-06 184 0.390E-03 0.122E-03
DAV: 14 -0.111749156981E+03 -0.50963E-05 -0.30867E-07 224 0.184E-03
229 F= -.11174916E+03 E0= -.11174300E+03 d E =-.539827E-03 mag= 1.7392
curvature: -24.45 expect dE=-0.239E-01 dE for cont linesearch -0.102E-03
ZBRENT: increasing intervall
opt : 1.1728 next Energy= -111.749156 (dE=-0.539E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111746811753E+03 0.23401E-02 -0.20231E+00 208 0.543E+00 0.401E-01
DAV: 2 -0.111748865617E+03 -0.20539E-02 -0.33100E-02 232 0.636E-01 0.257E-01
DAV: 3 -0.111748743900E+03 0.12172E-03 -0.23452E-03 244 0.154E-01 0.360E-01
DAV: 4 -0.111748426212E+03 0.31769E-03 -0.87476E-04 224 0.884E-02 0.203E-01
DAV: 5 -0.111748802948E+03 -0.37674E-03 -0.21232E-03 240 0.102E-01 0.416E-01
DAV: 6 -0.111747913674E+03 0.88927E-03 -0.85234E-04 232 0.858E-02 0.183E-01
DAV: 7 -0.111748770991E+03 -0.85732E-03 -0.58087E-04 272 0.625E-02 0.158E-01
DAV: 8 -0.111746990733E+03 0.17803E-02 -0.26047E-03 224 0.123E-01 0.128E-01
DAV: 9 -0.111748389950E+03 -0.13992E-02 -0.49835E-03 224 0.123E-01 0.826E-02
DAV: 10 -0.111748941372E+03 -0.55142E-03 -0.64575E-04 244 0.511E-02 0.324E-02
DAV: 11 -0.111748922481E+03 0.18892E-04 -0.52184E-04 236 0.350E-02 0.187E-02
DAV: 12 -0.111749001739E+03 -0.79259E-04 -0.28174E-04 236 0.258E-02 0.134E-02
DAV: 13 -0.111749155172E+03 -0.15343E-03 -0.16938E-05 220 0.110E-02 0.522E-03
DAV: 14 -0.111749183331E+03 -0.28159E-04 -0.27377E-06 224 0.523E-03 0.271E-03
DAV: 15 -0.111749194180E+03 -0.10849E-04 -0.99334E-07 208 0.293E-03 0.887E-04
DAV: 16 -0.111749201611E+03 -0.74313E-05 -0.36875E-07 216 0.198E-03
230 F= -.11174920E+03 E0= -.11174309E+03 d E =-.584457E-03 mag= 1.7386
curvature: 0.21 expect dE= 0.767E-03 dE for cont linesearch 0.586E-06
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8548 next Energy= -111.749294 (dE=-0.677E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111748800727E+03 0.39345E-03 -0.41341E-01 212 0.245E+00 0.181E-01
DAV: 2 -0.111749223806E+03 -0.42308E-03 -0.67295E-03 232 0.287E-01 0.118E-01
DAV: 3 -0.111749214908E+03 0.88981E-05 -0.52935E-04 252 0.733E-02 0.176E-01
DAV: 4 -0.111749126270E+03 0.88637E-04 -0.20597E-04 240 0.424E-02 0.938E-02
DAV: 5 -0.111749152441E+03 -0.26170E-04 -0.42704E-04 252 0.465E-02 0.166E-01
DAV: 6 -0.111749066503E+03 0.85938E-04 -0.12887E-04 224 0.334E-02 0.731E-02
DAV: 7 -0.111749206528E+03 -0.14002E-03 -0.14915E-04 248 0.302E-02 0.571E-02
DAV: 8 -0.111748938366E+03 0.26816E-03 -0.35241E-04 244 0.472E-02 0.588E-02
DAV: 9 -0.111749114229E+03 -0.17586E-03 -0.99244E-04 216 0.565E-02 0.310E-02
DAV: 10 -0.111749255315E+03 -0.14109E-03 -0.11325E-04 248 0.219E-02 0.130E-02
DAV: 11 -0.111749248426E+03 0.68887E-05 -0.89677E-05 260 0.143E-02
231 F= -.11174925E+03 E0= -.11174313E+03 d E =-.631271E-03 mag= 1.7387
curvature: -32.75 expect dE=-0.629E-01 dE for cont linesearch -0.496E-06
trial: gam= 1.10263 g(F)= 0.192E-02 g(S)= 0.000E+00 ort = 0.427E-04 (trialstep = 0.215E+00)
search vector abs. value= 0.148E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111749433493E+03 -0.17818E-03 -0.21120E-01 232 0.174E+00 0.129E-01
DAV: 2 -0.111749650915E+03 -0.21742E-03 -0.32262E-03 248 0.198E-01 0.979E-02
DAV: 3 -0.111749609780E+03 0.41135E-04 -0.35317E-04 252 0.552E-02 0.112E-01
DAV: 4 -0.111749633608E+03 -0.23828E-04 -0.18949E-04 232 0.351E-02 0.881E-02
DAV: 5 -0.111749596522E+03 0.37086E-04 -0.15927E-04 232 0.280E-02 0.108E-01
DAV: 6 -0.111749574418E+03 0.22104E-04 -0.62133E-05 224 0.219E-02 0.729E-02
DAV: 7 -0.111749541167E+03 0.33252E-04 -0.29435E-04 248 0.379E-02 0.601E-02
DAV: 8 -0.111749358841E+03 0.18233E-03 -0.27176E-04 244 0.420E-02 0.565E-02
DAV: 9 -0.111749499418E+03 -0.14058E-03 -0.91225E-04 216 0.541E-02 0.263E-02
DAV: 10 -0.111749637706E+03 -0.13829E-03 -0.10543E-04 252 0.208E-02 0.117E-02
DAV: 11 -0.111749628833E+03 0.88722E-05 -0.86112E-05 232 0.137E-02
232 F= -.11174963E+03 E0= -.11174348E+03 d E =-.380407E-03 mag= 1.7389
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000380 1 .order -0.000375 -0.000423 -0.000327
step: 0.8593(harm= 0.9484) dis= 0.02405 next Energy= -111.750182 (dE=-0.934E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111748233804E+03 0.14039E-02 -0.19006E+00 208 0.521E+00 0.389E-01
DAV: 2 -0.111749995367E+03 -0.17616E-02 -0.29303E-02 256 0.595E-01 0.292E-01
DAV: 3 -0.111749622373E+03 0.37299E-03 -0.29550E-03 248 0.161E-01 0.333E-01
DAV: 4 -0.111749790886E+03 -0.16851E-03 -0.15516E-03 232 0.106E-01 0.251E-01
DAV: 5 -0.111749627004E+03 0.16388E-03 -0.17590E-03 240 0.961E-02 0.388E-01
DAV: 6 -0.111749071957E+03 0.55505E-03 -0.87886E-04 240 0.832E-02 0.201E-01
DAV: 7 -0.111749095606E+03 -0.23649E-04 -0.22047E-03 252 0.113E-01 0.168E-01
DAV: 8 -0.111748896989E+03 0.19862E-03 -0.10238E-03 244 0.865E-02 0.144E-01
DAV: 9 -0.111749466773E+03 -0.56978E-03 -0.41082E-03 220 0.116E-01 0.760E-02
DAV: 10 -0.111749896027E+03 -0.42925E-03 -0.84182E-04 264 0.552E-02 0.349E-02
DAV: 11 -0.111749841407E+03 0.54620E-04 -0.73678E-04 256 0.400E-02 0.196E-02
DAV: 12 -0.111750079583E+03 -0.23818E-03 -0.15043E-04 240 0.217E-02 0.108E-02
DAV: 13 -0.111750180083E+03 -0.10050E-03 -0.10809E-05 220 0.794E-03 0.558E-03
DAV: 14 -0.111750210054E+03 -0.29970E-04 -0.29488E-06 200 0.497E-03 0.266E-03
DAV: 15 -0.111750221657E+03 -0.11603E-04 -0.48856E-07 216 0.232E-03 0.734E-04
DAV: 16 -0.111750227940E+03 -0.62828E-05 -0.31377E-07 196 0.141E-03
233 F= -.11175023E+03 E0= -.11174403E+03 d E =-.979514E-03 mag= 1.7395
curvature: -35.13 expect dE=-0.531E-01 dE for cont linesearch -0.870E-05
trial: gam= 0.67181 g(F)= 0.151E-02 g(S)= 0.000E+00 ort = 0.192E-03 (trialstep = 0.344E+00)
search vector abs. value= 0.686E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111750352197E+03 -0.13054E-03 -0.24192E-01 212 0.186E+00 0.142E-01
DAV: 2 -0.111750554188E+03 -0.20199E-03 -0.37413E-03 240 0.210E-01 0.114E-01
DAV: 3 -0.111750473531E+03 0.80657E-04 -0.50390E-04 232 0.615E-02 0.142E-01
DAV: 4 -0.111750463285E+03 0.10246E-04 -0.20229E-04 224 0.359E-02 0.110E-01
DAV: 5 -0.111750465864E+03 -0.25797E-05 -0.19567E-04 244 0.305E-02 0.122E-01
DAV: 6 -0.111750424379E+03 0.41486E-04 -0.10801E-04 216 0.266E-02 0.102E-01
DAV: 7 -0.111750012683E+03 0.41170E-03 -0.10090E-03 236 0.697E-02 0.673E-02
DAV: 8 -0.111750352660E+03 -0.33998E-03 -0.27358E-04 260 0.358E-02 0.697E-02
DAV: 9 -0.111750404264E+03 -0.51604E-04 -0.78966E-04 216 0.532E-02 0.306E-02
DAV: 10 -0.111750496536E+03 -0.92273E-04 -0.19388E-04 256 0.266E-02 0.138E-02
DAV: 11 -0.111750480311E+03 0.16225E-04 -0.17096E-04 232 0.196E-02 0.840E-03
DAV: 12 -0.111750576004E+03 -0.95692E-04 -0.12989E-05 212 0.890E-03 0.390E-03
DAV: 13 -0.111750590692E+03 -0.14688E-04 -0.92650E-07 216 0.308E-03 0.237E-03
DAV: 14 -0.111750594129E+03 -0.34376E-05 -0.28106E-06 204 0.327E-03
234 F= -.11175059E+03 E0= -.11174433E+03 d E =-.366189E-03 mag= 1.7395
trial-energy change: -0.000366 1 .order -0.000354 -0.000563 -0.000145
step: 0.4629(harm= 0.4629) dis= 0.00906 next Energy= -111.750607 (dE=-0.379E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111750594982E+03 -0.42905E-05 -0.29086E-02 240 0.647E-01 0.492E-02
DAV: 2 -0.111750619470E+03 -0.24488E-04 -0.44693E-04 240 0.728E-02 0.392E-02
DAV: 3 -0.111750603536E+03 0.15934E-04 -0.57764E-05 228 0.214E-02 0.486E-02
DAV: 4 -0.111750606939E+03 -0.34024E-05 -0.25947E-05 216 0.131E-02
235 F= -.11175061E+03 E0= -.11174447E+03 d E =-.378999E-03 mag= 1.7396
curvature: -9.68 expect dE=-0.111E-01 dE for cont linesearch -0.282E-06
trial: gam= 0.83556 g(F)= 0.115E-02 g(S)= 0.000E+00 ort = 0.447E-04 (trialstep = 0.368E+00)
search vector abs. value= 0.491E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111750705884E+03 -0.10235E-03 -0.20510E-01 244 0.173E+00 0.146E-01
DAV: 2 -0.111750844965E+03 -0.13908E-03 -0.32192E-03 244 0.198E-01 0.123E-01
DAV: 3 -0.111750766809E+03 0.78156E-04 -0.45798E-04 244 0.620E-02 0.144E-01
DAV: 4 -0.111750771601E+03 -0.47916E-05 -0.24366E-04 232 0.392E-02 0.113E-01
DAV: 5 -0.111750742543E+03 0.29058E-04 -0.36002E-04 240 0.476E-02 0.184E-01
DAV: 6 -0.111750559087E+03 0.18346E-03 -0.29290E-04 240 0.478E-02 0.942E-02
DAV: 7 -0.111750705741E+03 -0.14665E-03 -0.17066E-04 240 0.338E-02 0.596E-02
DAV: 8 -0.111750791181E+03 -0.85440E-04 -0.16027E-04 240 0.216E-02 0.490E-02
DAV: 9 -0.111750811527E+03 -0.20346E-04 -0.24530E-04 216 0.305E-02 0.227E-02
DAV: 10 -0.111750823680E+03 -0.12153E-04 -0.15113E-04 240 0.211E-02 0.107E-02
DAV: 11 -0.111750830149E+03 -0.64693E-05 -0.97252E-05 236 0.154E-02
236 F= -.11175083E+03 E0= -.11174453E+03 d E =-.223211E-03 mag= 1.7396
trial-energy change: -0.000223 1 .order -0.000289 -0.000435 -0.000143
step: 0.5473(harm= 0.5473) dis= 0.00919 next Energy= -111.750931 (dE=-0.324E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111750887470E+03 -0.63790E-04 -0.49172E-02 248 0.848E-01 0.660E-02
DAV: 2 -0.111750928242E+03 -0.40772E-04 -0.79301E-04 240 0.990E-02 0.769E-02
DAV: 3 -0.111750905150E+03 0.23092E-04 -0.83120E-05 232 0.289E-02 0.409E-02
DAV: 4 -0.111750929592E+03 -0.24442E-04 -0.79466E-05 244 0.205E-02 0.695E-02
DAV: 5 -0.111750895392E+03 0.34200E-04 -0.48239E-05 232 0.189E-02 0.541E-02
DAV: 6 -0.111750918285E+03 -0.22893E-04 -0.26158E-05 208 0.133E-02 0.312E-02
DAV: 7 -0.111750880817E+03 0.37468E-04 -0.73317E-05 244 0.212E-02 0.272E-02
DAV: 8 -0.111750917648E+03 -0.36831E-04 -0.32110E-05 208 0.110E-02 0.233E-02
DAV: 9 -0.111750921487E+03 -0.38397E-05 -0.78067E-05 220 0.170E-02
237 F= -.11175092E+03 E0= -.11174458E+03 d E =-.314548E-03 mag= 1.7397
curvature: -11.36 expect dE=-0.137E-01 dE for cont linesearch -0.213E-06
trial: gam= 0.97276 g(F)= 0.121E-02 g(S)= 0.000E+00 ort = 0.303E-04 (trialstep = 0.404E+00)
search vector abs. value= 0.477E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111751025258E+03 -0.10761E-03 -0.25247E-01 212 0.193E+00 0.156E-01
DAV: 2 -0.111751189434E+03 -0.16418E-03 -0.44040E-03 240 0.238E-01 0.199E-01
DAV: 3 -0.111751103002E+03 0.86432E-04 -0.51859E-04 240 0.726E-02 0.751E-02
DAV: 4 -0.111751272728E+03 -0.16973E-03 -0.20930E-04 248 0.492E-02 0.186E-01
DAV: 5 -0.111750994273E+03 0.27845E-03 -0.33560E-04 240 0.533E-02 0.126E-01
DAV: 6 -0.111751206048E+03 -0.21177E-03 -0.83186E-05 224 0.317E-02 0.177E-02
DAV: 7 -0.111751269036E+03 -0.62988E-04 -0.95077E-06 228 0.107E-02 0.823E-03
DAV: 8 -0.111751283951E+03 -0.14915E-04 -0.24778E-06 208 0.587E-03 0.457E-03
DAV: 9 -0.111751289370E+03 -0.54186E-05 -0.12145E-06 208 0.433E-03
238 F= -.11175129E+03 E0= -.11174494E+03 d E =-.367882E-03 mag= 1.7400
trial-energy change: -0.000368 1 .order -0.000349 -0.000499 -0.000200
step: 0.6730(harm= 0.6730) dis= 0.01100 next Energy= -111.751337 (dE=-0.416E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111751246811E+03 0.37140E-04 -0.11260E-01 224 0.129E+00 0.104E-01
DAV: 2 -0.111751315269E+03 -0.68458E-04 -0.19563E-03 244 0.159E-01 0.133E-01
DAV: 3 -0.111751269470E+03 0.45799E-04 -0.22922E-04 240 0.483E-02 0.500E-02
DAV: 4 -0.111751347524E+03 -0.78053E-04 -0.95354E-05 252 0.332E-02 0.126E-01
DAV: 5 -0.111751213653E+03 0.13387E-03 -0.15203E-04 240 0.360E-02 0.832E-02
DAV: 6 -0.111751320318E+03 -0.10666E-03 -0.38279E-05 224 0.215E-02 0.130E-02
DAV: 7 -0.111751349775E+03 -0.29457E-04 -0.46860E-06 220 0.709E-03 0.733E-03
DAV: 8 -0.111751354879E+03 -0.51042E-05 -0.78924E-07 240 0.316E-03
239 F= -.11175135E+03 E0= -.11174500E+03 d E =-.433392E-03 mag= 1.7402
curvature: -13.00 expect dE=-0.929E-02 dE for cont linesearch -0.422E-07
trial: gam= 0.70732 g(F)= 0.715E-03 g(S)= 0.000E+00 ort =-0.124E-04 (trialstep = 0.457E+00)
search vector abs. value= 0.246E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111751456537E+03 -0.10676E-03 -0.14906E-01 212 0.147E+00 0.122E-01
DAV: 2 -0.111751517543E+03 -0.61006E-04 -0.25324E-03 244 0.180E-01 0.157E-01
DAV: 3 -0.111751460814E+03 0.56729E-04 -0.31650E-04 240 0.571E-02 0.605E-02
DAV: 4 -0.111751559414E+03 -0.98600E-04 -0.16201E-04 252 0.448E-02 0.164E-01
DAV: 5 -0.111751352024E+03 0.20739E-03 -0.22219E-04 240 0.446E-02 0.831E-02
DAV: 6 -0.111751548212E+03 -0.19619E-03 -0.45595E-05 224 0.250E-02 0.932E-03
DAV: 7 -0.111751576335E+03 -0.28123E-04 -0.62474E-06 220 0.101E-02 0.784E-03
DAV: 8 -0.111751584007E+03 -0.76720E-05 -0.14677E-06 196 0.491E-03
240 F= -.11175158E+03 E0= -.11174519E+03 d E =-.229128E-03 mag= 1.7404
trial-energy change: -0.000229 1 .order -0.000227 -0.000323 -0.000131
step: 0.7713(harm= 0.7713) dis= 0.00865 next Energy= -111.751627 (dE=-0.272E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111751570950E+03 0.53846E-05 -0.70181E-02 232 0.101E+00 0.834E-02
DAV: 2 -0.111751600536E+03 -0.29586E-04 -0.11803E-03 244 0.123E-01 0.106E-01
DAV: 3 -0.111751569482E+03 0.31054E-04 -0.14592E-04 240 0.389E-02 0.415E-02
DAV: 4 -0.111751616115E+03 -0.46634E-04 -0.79627E-05 252 0.305E-02 0.113E-01
DAV: 5 -0.111751512839E+03 0.10328E-03 -0.10296E-04 232 0.305E-02 0.556E-02
DAV: 6 -0.111751614653E+03 -0.10181E-03 -0.24864E-05 208 0.175E-02 0.117E-02
DAV: 7 -0.111751626354E+03 -0.11701E-04 -0.39054E-06 224 0.710E-03 0.104E-02
DAV: 8 -0.111751631627E+03 -0.52731E-05 -0.40551E-06 204 0.632E-03
241 F= -.11175163E+03 E0= -.11174520E+03 d E =-.276748E-03 mag= 1.7405
curvature: -13.43 expect dE=-0.808E-02 dE for cont linesearch -0.982E-07
trial: gam= 0.80109 g(F)= 0.602E-03 g(S)= 0.000E+00 ort =-0.134E-04 (trialstep = 0.520E+00)
search vector abs. value= 0.164E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111751695262E+03 -0.68908E-04 -0.12987E-01 224 0.134E+00 0.105E-01
DAV: 2 -0.111751768493E+03 -0.73230E-04 -0.19523E-03 240 0.154E-01 0.748E-02
DAV: 3 -0.111751771804E+03 -0.33109E-05 -0.14659E-04 232 0.461E-02 0.492E-02
DAV: 4 -0.111751791718E+03 -0.19915E-04 -0.77684E-05 268 0.327E-02 0.708E-02
DAV: 5 -0.111751759770E+03 0.31949E-04 -0.88671E-05 216 0.282E-02 0.839E-02
DAV: 6 -0.111751759698E+03 0.71459E-07 -0.39190E-05 216 0.194E-02
242 F= -.11175176E+03 E0= -.11174541E+03 d E =-.128071E-03 mag= 1.7405
trial-energy change: -0.000128 1 .order -0.000177 -0.000307 -0.000047
step: 0.6140(harm= 0.6140) dis= 0.00552 next Energy= -111.751813 (dE=-0.181E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111751800199E+03 -0.40429E-04 -0.42542E-03 252 0.243E-01 0.239E-02
DAV: 2 -0.111751794229E+03 0.59692E-05 -0.81210E-05 240 0.325E-02
243 F= -.11175179E+03 E0= -.11174564E+03 d E =-.162602E-03 mag= 1.7405
curvature: -8.50 expect dE=-0.637E-02 dE for cont linesearch -0.135E-05
trial: gam= 1.21929 g(F)= 0.750E-03 g(S)= 0.000E+00 ort =-0.509E-04 (trialstep = 0.353E+00)
search vector abs. value= 0.249E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111751896533E+03 -0.96334E-04 -0.97151E-02 224 0.118E+00 0.968E-02
DAV: 2 -0.111751964657E+03 -0.68124E-04 -0.14937E-03 256 0.136E-01 0.598E-02
DAV: 3 -0.111751970990E+03 -0.63330E-05 -0.79465E-05 232 0.355E-02
244 F= -.11175197E+03 E0= -.11174603E+03 d E =-.176761E-03 mag= 1.7406
trial-energy change: -0.000177 1 .order -0.000162 -0.000243 -0.000080
step: 0.5272(harm= 0.5272) dis= 0.00563 next Energy= -111.751976 (dE=-0.181E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111751973314E+03 -0.86568E-05 -0.23402E-02 232 0.578E-01 0.629E-02
DAV: 2 -0.111751990301E+03 -0.16987E-04 -0.35446E-04 248 0.686E-02 0.572E-02
DAV: 3 -0.111751971717E+03 0.18584E-04 -0.86541E-05 232 0.278E-02 0.816E-02
DAV: 4 -0.111751976603E+03 -0.48868E-05 -0.25818E-05 264 0.184E-02
245 F= -.11175198E+03 E0= -.11174642E+03 d E =-.182374E-03 mag= 1.7406
curvature: -9.56 expect dE=-0.797E-02 dE for cont linesearch -0.154E-06
trial: gam= 1.04325 g(F)= 0.834E-03 g(S)= 0.000E+00 ort = 0.200E-04 (trialstep = 0.346E+00)
search vector abs. value= 0.280E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111751902087E+03 0.69629E-04 -0.10724E-01 232 0.128E+00 0.104E-01
DAV: 2 -0.111752093455E+03 -0.19137E-03 -0.19602E-03 280 0.157E-01 0.106E-01
DAV: 3 -0.111752101186E+03 -0.77318E-05 -0.19592E-04 240 0.445E-02 0.726E-02
DAV: 4 -0.111752156461E+03 -0.55275E-04 -0.12521E-04 272 0.300E-02 0.992E-02
DAV: 5 -0.111752038568E+03 0.11789E-03 -0.14303E-04 240 0.329E-02 0.111E-01
DAV: 6 -0.111752061034E+03 -0.22466E-04 -0.91433E-05 232 0.271E-02 0.337E-02
DAV: 7 -0.111752108859E+03 -0.47825E-04 -0.47186E-05 248 0.208E-02 0.261E-02
DAV: 8 -0.111752144839E+03 -0.35981E-04 -0.57773E-05 232 0.109E-02 0.263E-02
DAV: 9 -0.111752150449E+03 -0.56094E-05 -0.52198E-05 224 0.140E-02
246 F= -.11175215E+03 E0= -.11174584E+03 d E =-.173845E-03 mag= 1.7410
trial-energy change: -0.000174 1 .order -0.000183 -0.000295 -0.000071
step: 0.4545(harm= 0.4545) dis= 0.00490 next Energy= -111.752171 (dE=-0.194E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111752149675E+03 -0.48360E-05 -0.10782E-02 248 0.405E-01 0.359E-02
DAV: 2 -0.111752168302E+03 -0.18627E-04 -0.22599E-04 240 0.536E-02 0.523E-02
DAV: 3 -0.111752166961E+03 0.13417E-05 -0.29663E-05 216 0.174E-02
247 F= -.11175217E+03 E0= -.11174583E+03 d E =-.190357E-03 mag= 1.7410
curvature: -7.45 expect dE=-0.350E-02 dE for cont linesearch -0.151E-05
trial: gam= 0.45241 g(F)= 0.469E-03 g(S)= 0.000E+00 ort = 0.752E-04 (trialstep = 0.367E+00)
search vector abs. value= 0.627E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111752262661E+03 -0.94358E-04 -0.28520E-02 252 0.667E-01 0.650E-02
DAV: 2 -0.111752291186E+03 -0.28525E-04 -0.65203E-04 240 0.884E-02 0.105E-01
DAV: 3 -0.111752249775E+03 0.41411E-04 -0.88852E-05 232 0.289E-02 0.523E-02
DAV: 4 -0.111752270965E+03 -0.21191E-04 -0.80219E-05 256 0.203E-02 0.639E-02
DAV: 5 -0.111752269078E+03 0.18870E-05 -0.26746E-05 224 0.149E-02
248 F= -.11175227E+03 E0= -.11174584E+03 d E =-.102118E-03 mag= 1.7410
trial-energy change: -0.000102 1 .order -0.000131 -0.000185 -0.000076
step: 0.6254(harm= 0.6254) dis= 0.00334 next Energy= -111.752324 (dE=-0.157E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111752288506E+03 -0.17541E-04 -0.14174E-02 232 0.470E-01 0.743E-02
DAV: 2 -0.111752223740E+03 0.64766E-04 -0.41304E-04 240 0.650E-02 0.918E-02
DAV: 3 -0.111752215976E+03 0.77639E-05 -0.57084E-05 216 0.225E-02
249 F= -.11175222E+03 E0= -.11174612E+03 d E =-.490158E-04 mag= 1.7410
curvature: -3.90 expect dE=-0.219E-02 dE for cont linesearch -0.132E-06
trial: gam= 1.36130 g(F)= 0.563E-03 g(S)= 0.000E+00 ort =-0.146E-04 (trialstep = 0.216E+00)
search vector abs. value= 0.121E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111752334204E+03 -0.11046E-03 -0.20460E-02 240 0.567E-01 0.117E-01
DAV: 2 -0.111751946458E+03 0.38775E-03 -0.95823E-04 224 0.100E-01 0.195E-01
DAV: 3 -0.111752065334E+03 -0.11888E-03 -0.30349E-04 220 0.510E-02 0.102E-01
DAV: 4 -0.111752249096E+03 -0.18376E-03 -0.30622E-04 240 0.476E-02 0.178E-01
DAV: 5 -0.111752030538E+03 0.21856E-03 -0.21877E-04 232 0.463E-02 0.533E-02
DAV: 6 -0.111752291987E+03 -0.26145E-03 -0.18278E-04 208 0.231E-02 0.382E-02
DAV: 7 -0.111752317540E+03 -0.25553E-04 -0.42682E-05 232 0.117E-02 0.363E-02
DAV: 8 -0.111752309534E+03 0.80060E-05 -0.80067E-06 228 0.579E-03
250 F= -.11175231E+03 E0= -.11174609E+03 d E =-.935579E-04 mag= 1.7404
trial-energy change: -0.000094 1 .order -0.000086 -0.000118 -0.000054
step: 0.3977(harm= 0.3977) dis= 0.00311 next Energy= -111.752324 (dE=-0.108E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111752311055E+03 0.64854E-05 -0.14612E-02 228 0.480E-01 0.393E-02
DAV: 2 -0.111752359473E+03 -0.48418E-04 -0.25812E-04 216 0.585E-02 0.245E-02
DAV: 3 -0.111752343130E+03 0.16343E-04 -0.25174E-05 240 0.170E-02 0.683E-02
DAV: 4 -0.111752321053E+03 0.22077E-04 -0.94333E-06 208 0.105E-02 0.436E-02
DAV: 5 -0.111752358586E+03 -0.37533E-04 -0.33707E-05 244 0.164E-02 0.478E-02
DAV: 6 -0.111752373206E+03 -0.14620E-04 -0.12338E-05 224 0.118E-02 0.885E-03
DAV: 7 -0.111752390210E+03 -0.17003E-04 -0.16101E-06 208 0.511E-03 0.466E-03
DAV: 8 -0.111752398599E+03 -0.83890E-05 -0.30294E-06 216 0.298E-03
251 F= -.11175240E+03 E0= -.11174613E+03 d E =-.182622E-03 mag= 1.7400
curvature: -4.44 expect dE=-0.276E-02 dE for cont linesearch -0.358E-06
trial: gam= 0.69451 g(F)= 0.621E-03 g(S)= 0.000E+00 ort =-0.313E-04 (trialstep = 0.253E+00)
search vector abs. value= 0.644E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111752487353E+03 -0.97144E-04 -0.15895E-02 240 0.501E-01 0.380E-02
DAV: 2 -0.111752508107E+03 -0.20754E-04 -0.32755E-04 232 0.650E-02 0.398E-02
DAV: 3 -0.111752500234E+03 0.78729E-05 -0.28027E-05 216 0.167E-02
252 F= -.11175250E+03 E0= -.11174627E+03 d E =-.101635E-03 mag= 1.7398
trial-energy change: -0.000102 1 .order -0.000116 -0.000151 -0.000081
step: 0.5446(harm= 0.5446) dis= 0.00320 next Energy= -111.752562 (dE=-0.163E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111752517527E+03 -0.94199E-05 -0.21051E-02 256 0.576E-01 0.660E-02
DAV: 2 -0.111752515461E+03 0.20662E-05 -0.58515E-04 240 0.838E-02 0.115E-01
DAV: 3 -0.111752481058E+03 0.34403E-04 -0.10910E-04 240 0.310E-02 0.434E-02
DAV: 4 -0.111752499869E+03 -0.18811E-04 -0.87636E-05 244 0.241E-02 0.960E-02
DAV: 5 -0.111752461919E+03 0.37950E-04 -0.56090E-05 232 0.226E-02 0.303E-02
DAV: 6 -0.111752526988E+03 -0.65069E-04 -0.23438E-05 224 0.148E-02 0.177E-02
DAV: 7 -0.111752528719E+03 -0.17310E-05 -0.20357E-05 212 0.954E-03
253 F= -.11175253E+03 E0= -.11174630E+03 d E =-.130120E-03 mag= 1.7397
curvature: -2.92 expect dE=-0.108E-02 dE for cont linesearch -0.930E-06
trial: gam= 0.69153 g(F)= 0.369E-03 g(S)= 0.000E+00 ort =-0.452E-04 (trialstep = 0.311E+00)
search vector abs. value= 0.338E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111752582081E+03 -0.55093E-04 -0.11786E-02 236 0.429E-01 0.311E-02
DAV: 2 -0.111752597572E+03 -0.15491E-04 -0.21966E-04 244 0.515E-02 0.216E-02
DAV: 3 -0.111752597993E+03 -0.42154E-06 -0.15135E-05 208 0.139E-02
254 F= -.11175260E+03 E0= -.11174642E+03 d E =-.692741E-04 mag= 1.7397
trial-energy change: -0.000069 1 .order -0.000060 -0.000105 -0.000014
step: 0.3589(harm= 0.3589) dis= 0.00154 next Energy= -111.752589 (dE=-0.606E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111752603431E+03 -0.58590E-05 -0.27188E-04 240 0.656E-02 0.152E-02
DAV: 2 -0.111752602582E+03 0.84883E-06 -0.15659E-05 244 0.125E-02
255 F= -.11175260E+03 E0= -.11174608E+03 d E =-.738627E-04 mag= 1.7397
curvature: -1.80 expect dE=-0.587E-03 dE for cont linesearch -0.119E-06
trial: gam= 0.73570 g(F)= 0.326E-03 g(S)= 0.000E+00 ort =-0.149E-04 (trialstep = 0.321E+00)
search vector abs. value= 0.214E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111752655315E+03 -0.51884E-04 -0.82814E-03 232 0.360E-01 0.549E-02
DAV: 2 -0.111752583045E+03 0.72271E-04 -0.42099E-04 244 0.632E-02 0.123E-01
DAV: 3 -0.111752578061E+03 0.49839E-05 -0.10677E-04 232 0.298E-02 0.603E-02
DAV: 4 -0.111752601250E+03 -0.23189E-04 -0.12186E-05 240 0.879E-03 0.476E-02
DAV: 5 -0.111752605581E+03 -0.43311E-05 -0.50572E-06 196 0.562E-03
256 F= -.11175261E+03 E0= -.11174635E+03 d E =-.299918E-05 mag= 1.7395
trial-energy change: -0.000003 1 .order -0.000069 -0.000101 -0.000037
step: 0.5078(harm= 0.5078) dis= 0.00167 next Energy= -111.752683 (dE=-0.801E-04)
reached required accuracy - stopping structural energy minimisation