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
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
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
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
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 0.500884057292E+03 0.50088E+03 -0.87682E+03 240 0.402E+02
DAV: 2 0.203875595875E+03 -0.29701E+03 -0.27141E+03 352 0.804E+01
DAV: 3 -0.404033189271E+02 -0.24428E+03 -0.23517E+03 336 0.799E+01
DAV: 4 -0.933993556070E+02 -0.52996E+02 -0.51278E+02 284 0.497E+01
DAV: 5 -0.950862491468E+02 -0.16869E+01 -0.16798E+01 296 0.108E+01 0.297E+01
DAV: 6 -0.434219391314E+02 0.51664E+02 -0.13919E+02 244 0.349E+01 0.185E+01
DAV: 7 -0.681224614061E+02 -0.24701E+02 -0.36961E+01 280 0.193E+01 0.137E+01
DAV: 8 -0.757570777536E+02 -0.76346E+01 -0.95319E+00 256 0.114E+01 0.738E+00
DAV: 9 -0.850670877837E+02 -0.93100E+01 -0.52153E+00 256 0.683E+00 0.521E+00
DAV: 10 -0.906563973882E+02 -0.55893E+01 -0.15216E+00 280 0.462E+00 0.316E+00
DAV: 11 -0.958377340828E+02 -0.51813E+01 -0.15243E+00 272 0.337E+00 0.246E+00
DAV: 12 -0.983564691606E+02 -0.25187E+01 -0.70146E-01 240 0.244E+00 0.196E+00
DAV: 13 -0.101412419562E+03 -0.30560E+01 -0.97004E-01 228 0.239E+00 0.148E+00
DAV: 14 -0.103226373022E+03 -0.18140E+01 -0.65017E-01 240 0.185E+00 0.110E+00
DAV: 15 -0.104309856127E+03 -0.10835E+01 -0.31883E-01 216 0.147E+00 0.817E-01
DAV: 16 -0.104863780537E+03 -0.55392E+00 -0.78648E-02 272 0.713E-01 0.660E-01
DAV: 17 -0.105518311578E+03 -0.65453E+00 -0.66259E-02 240 0.652E-01 0.479E-01
DAV: 18 -0.105863973674E+03 -0.34566E+00 -0.13446E-02 296 0.364E-01 0.392E-01
DAV: 19 -0.106065690563E+03 -0.20172E+00 -0.43471E-03 264 0.208E-01 0.303E-01
DAV: 20 -0.106279727461E+03 -0.21404E+00 -0.44947E-03 248 0.208E-01 0.234E-01
DAV: 21 -0.106372453088E+03 -0.92726E-01 -0.18185E-03 280 0.121E-01 0.183E-01
DAV: 22 -0.106462667582E+03 -0.90214E-01 -0.27427E-03 264 0.144E-01 0.107E-01
DAV: 23 -0.106503735740E+03 -0.41068E-01 -0.55277E-04 264 0.702E-02 0.832E-02
DAV: 24 -0.106515399771E+03 -0.11664E-01 -0.10258E-04 288 0.341E-02 0.611E-02
DAV: 25 -0.106527121694E+03 -0.11722E-01 -0.16006E-04 248 0.362E-02 0.381E-02
DAV: 26 -0.106531187939E+03 -0.40662E-02 -0.91784E-05 248 0.262E-02 0.283E-02
DAV: 27 -0.106538574144E+03 -0.73862E-02 -0.48673E-05 232 0.204E-02 0.185E-02
DAV: 28 -0.106547701371E+03 -0.91272E-02 -0.33278E-05 228 0.181E-02 0.121E-02
DAV: 29 -0.106553253493E+03 -0.55521E-02 -0.87897E-06 176 0.105E-02 0.916E-03
DAV: 30 -0.106560123256E+03 -0.68698E-02 -0.11188E-05 184 0.995E-03 0.592E-03
DAV: 31 -0.106564822070E+03 -0.46988E-02 -0.12275E-05 192 0.893E-03 0.375E-03
DAV: 32 -0.106566679145E+03 -0.18571E-02 -0.75851E-06 224 0.670E-03 0.221E-03
DAV: 33 -0.106567454996E+03 -0.77585E-03 -0.40463E-06 224 0.502E-03 0.117E-03
DAV: 34 -0.106567744705E+03 -0.28971E-03 -0.13680E-06 216 0.321E-03 0.728E-04
DAV: 35 -0.106567903003E+03 -0.15830E-03 -0.94249E-07 240 0.232E-03 0.396E-04
DAV: 36 -0.106567985543E+03 -0.82540E-04 -0.59164E-07 240 0.181E-03 0.208E-04
DAV: 37 -0.106568003958E+03 -0.18415E-04 -0.21478E-07 232 0.105E-03 0.135E-04
DAV: 38 -0.106568013445E+03 -0.94874E-05 -0.10848E-07 224 0.700E-04
1 F= -.10656801E+03 E0= -.10657260E+03 d E =-.106568E+03 mag= 1.9299
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.678E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.678E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.102415544902E+03 0.41525E+01 -0.71991E+02 208 0.104E+02 0.155E+01
DAV: 2 -0.104456140374E+03 -0.20406E+01 -0.30474E+01 272 0.204E+01 0.591E+00
DAV: 3 -0.104211959935E+03 0.24418E+00 -0.23083E+00 280 0.554E+00 0.299E+00
DAV: 4 -0.104236281851E+03 -0.24322E-01 -0.64773E-01 264 0.313E+00 0.173E+00
DAV: 5 -0.104261699868E+03 -0.25418E-01 -0.11290E-01 288 0.139E+00 0.731E-01
DAV: 6 -0.104285249253E+03 -0.23549E-01 -0.47503E-02 240 0.782E-01 0.413E-01
DAV: 7 -0.104300071902E+03 -0.14823E-01 -0.12087E-02 280 0.389E-01 0.179E-01
DAV: 8 -0.104311772824E+03 -0.11701E-01 -0.19238E-03 248 0.154E-01 0.925E-02
DAV: 9 -0.104323471465E+03 -0.11699E-01 -0.69127E-04 228 0.959E-02 0.482E-02
DAV: 10 -0.104331613233E+03 -0.81418E-02 -0.32789E-04 280 0.720E-02 0.325E-02
DAV: 11 -0.104338596317E+03 -0.69831E-02 -0.25377E-04 240 0.605E-02 0.229E-02
DAV: 12 -0.104344219274E+03 -0.56230E-02 -0.17521E-04 232 0.427E-02 0.160E-02
DAV: 13 -0.104349041060E+03 -0.48218E-02 -0.17156E-04 240 0.373E-02 0.924E-03
DAV: 14 -0.104351360031E+03 -0.23190E-02 -0.71078E-05 260 0.243E-02 0.649E-03
DAV: 15 -0.104352733981E+03 -0.13740E-02 -0.26203E-05 216 0.143E-02 0.464E-03
DAV: 16 -0.104353824654E+03 -0.10907E-02 -0.18504E-05 212 0.998E-03 0.283E-03
DAV: 17 -0.104354392946E+03 -0.56829E-03 -0.71571E-06 200 0.655E-03 0.198E-03
DAV: 18 -0.104354675438E+03 -0.28249E-03 -0.35277E-06 224 0.452E-03 0.139E-03
DAV: 19 -0.104354863200E+03 -0.18776E-03 -0.20835E-06 192 0.357E-03 0.917E-04
DAV: 20 -0.104354971172E+03 -0.10797E-03 -0.12334E-06 208 0.280E-03 0.701E-04
DAV: 21 -0.104355028017E+03 -0.56845E-04 -0.52753E-07 208 0.192E-03 0.470E-04
DAV: 22 -0.104355080544E+03 -0.52527E-04 -0.43211E-07 216 0.181E-03 0.441E-04
DAV: 23 -0.104355112300E+03 -0.31756E-04 -0.19564E-07 216 0.122E-03 0.324E-04
DAV: 24 -0.104355139488E+03 -0.27188E-04 -0.13870E-07 208 0.115E-03 0.231E-04
DAV: 25 -0.104355157993E+03 -0.18506E-04 -0.65601E-08 216 0.733E-04 0.223E-04
DAV: 26 -0.104355176027E+03 -0.18033E-04 -0.53037E-08 184 0.626E-04 0.138E-04
DAV: 27 -0.104355190227E+03 -0.14201E-04 -0.37555E-08 216 0.516E-04 0.102E-04
DAV: 28 -0.104355201121E+03 -0.10893E-04 -0.22778E-08 208 0.372E-04 0.835E-05
DAV: 29 -0.104355208942E+03 -0.78214E-05 -0.16410E-08 208 0.328E-04
2 F= -.10435521E+03 E0= -.10435715E+03 d E =0.221280E+01 mag= 1.9998
trial-energy change: 2.212805 1 .order 5.278616 -6.779951 17.337183
step: 0.4712(harm= 0.2811) dis= 0.09020 next Energy= -108.485979 (dE=-0.192E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108315135204E+03 -0.39599E+01 -0.21751E+02 220 0.587E+01 0.695E+00
DAV: 2 -0.108445678624E+03 -0.13054E+00 -0.11066E+01 244 0.109E+01 0.437E+00
DAV: 3 -0.108343348520E+03 0.10233E+00 -0.89835E-01 272 0.360E+00 0.288E+00
DAV: 4 -0.108309428567E+03 0.33920E-01 -0.15149E-01 256 0.149E+00 0.195E+00
DAV: 5 -0.108307902293E+03 0.15263E-02 -0.13414E-01 248 0.117E+00 0.114E+00
DAV: 6 -0.108318048320E+03 -0.10146E-01 -0.85947E-02 244 0.905E-01 0.336E-01
DAV: 7 -0.108332646792E+03 -0.14598E-01 -0.11135E-02 272 0.396E-01 0.162E-01
DAV: 8 -0.108341297759E+03 -0.86510E-02 -0.22470E-03 224 0.164E-01 0.119E-01
DAV: 9 -0.108345668204E+03 -0.43704E-02 -0.42715E-04 248 0.687E-02 0.524E-02
DAV: 10 -0.108350515720E+03 -0.48475E-02 -0.20708E-04 224 0.506E-02 0.282E-02
DAV: 11 -0.108354405671E+03 -0.38900E-02 -0.97226E-05 240 0.332E-02 0.207E-02
DAV: 12 -0.108356967125E+03 -0.25615E-02 -0.53188E-05 256 0.236E-02 0.127E-02
DAV: 13 -0.108359450775E+03 -0.24837E-02 -0.42395E-05 216 0.200E-02 0.854E-03
DAV: 14 -0.108361961780E+03 -0.25110E-02 -0.85975E-05 232 0.248E-02 0.559E-03
DAV: 15 -0.108362711954E+03 -0.75017E-03 -0.23786E-05 248 0.131E-02 0.382E-03
DAV: 16 -0.108363123014E+03 -0.41106E-03 -0.62667E-06 180 0.730E-03 0.235E-03
DAV: 17 -0.108363373757E+03 -0.25074E-03 -0.60850E-06 184 0.580E-03 0.170E-03
DAV: 18 -0.108363482846E+03 -0.10909E-03 -0.23308E-06 208 0.403E-03 0.114E-03
DAV: 19 -0.108363577432E+03 -0.94586E-04 -0.19769E-06 204 0.348E-03 0.697E-04
DAV: 20 -0.108363634567E+03 -0.57135E-04 -0.11413E-06 192 0.264E-03 0.477E-04
DAV: 21 -0.108363662492E+03 -0.27925E-04 -0.47617E-07 216 0.173E-03 0.363E-04
DAV: 22 -0.108363683215E+03 -0.20724E-04 -0.22776E-07 196 0.124E-03 0.202E-04
DAV: 23 -0.108363697600E+03 -0.14384E-04 -0.13845E-07 216 0.944E-04 0.166E-04
DAV: 24 -0.108363702406E+03 -0.48060E-05 -0.41680E-08 224 0.521E-04
3 F= -.10836370E+03 E0= -.10836762E+03 d E =-.179569E+01 mag= 2.0000
curvature: -0.13 expect dE=-0.996E+00 dE for cont linesearch -0.193E-03
trial: gam= 1.13817 g(F)= 0.762E+01 g(S)= 0.000E+00 ort =-0.999E-01 (trialstep = 0.375E+00)
search vector abs. value= 0.162E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108746325414E+03 -0.38263E+00 -0.19801E+02 208 0.563E+01 0.731E+00
DAV: 2 -0.109165471327E+03 -0.41915E+00 -0.64917E+00 268 0.934E+00 0.266E+00
DAV: 3 -0.109224936139E+03 -0.59465E-01 -0.43002E-01 248 0.261E+00 0.160E+00
DAV: 4 -0.109242332304E+03 -0.17396E-01 -0.91225E-02 248 0.131E+00 0.947E-01
DAV: 5 -0.109254819125E+03 -0.12487E-01 -0.26163E-02 248 0.753E-01 0.390E-01
DAV: 6 -0.109261680236E+03 -0.68611E-02 -0.14416E-02 248 0.459E-01 0.216E-01
DAV: 7 -0.109265535871E+03 -0.38556E-02 -0.27456E-03 240 0.214E-01 0.102E-01
DAV: 8 -0.109269476118E+03 -0.39402E-02 -0.69701E-04 224 0.974E-02 0.693E-02
DAV: 9 -0.109272883937E+03 -0.34078E-02 -0.48030E-04 240 0.694E-02 0.691E-02
DAV: 10 -0.109273069414E+03 -0.18548E-03 -0.54270E-05 304 0.258E-02 0.692E-02
DAV: 11 -0.109273065685E+03 0.37292E-05 -0.15306E-06 248 0.502E-03
4 F= -.10927307E+03 E0= -.10927729E+03 d E =-.909363E+00 mag= 2.0000
trial-energy change: -0.909363 1 .order -0.912249 -2.812848 0.988349
step: 0.2774(harm= 0.2774) dis= 0.05747 next Energy= -109.404442 (dE=-0.104E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109385210665E+03 -0.11214E+00 -0.13357E+01 240 0.147E+01 0.157E+00
DAV: 2 -0.109400760565E+03 -0.15550E-01 -0.39736E-01 256 0.229E+00 0.777E-01
DAV: 3 -0.109406827656E+03 -0.60671E-02 -0.22136E-02 224 0.615E-01 0.440E-01
DAV: 4 -0.109405039414E+03 0.17882E-02 -0.11717E-02 232 0.419E-01 0.246E-01
DAV: 5 -0.109408264979E+03 -0.32256E-02 -0.38168E-03 244 0.249E-01 0.127E-01
DAV: 6 -0.109410250331E+03 -0.19854E-02 -0.11938E-03 224 0.103E-01 0.733E-02
DAV: 7 -0.109411743248E+03 -0.14929E-02 -0.24834E-04 232 0.504E-02 0.325E-02
DAV: 8 -0.109412772879E+03 -0.10296E-02 -0.45200E-05 220 0.226E-02 0.253E-02
DAV: 9 -0.109413366131E+03 -0.59325E-03 -0.37426E-05 212 0.200E-02 0.957E-03
DAV: 10 -0.109413697051E+03 -0.33092E-03 -0.83763E-06 208 0.111E-02 0.530E-03
DAV: 11 -0.109413954956E+03 -0.25791E-03 -0.48950E-06 176 0.700E-03 0.425E-03
DAV: 12 -0.109414272051E+03 -0.31709E-03 -0.65097E-06 192 0.639E-03 0.246E-03
DAV: 13 -0.109414478968E+03 -0.20692E-03 -0.36271E-06 196 0.478E-03 0.146E-03
DAV: 14 -0.109414610077E+03 -0.13111E-03 -0.23730E-06 200 0.357E-03 0.104E-03
DAV: 15 -0.109414697963E+03 -0.87886E-04 -0.13126E-06 184 0.241E-03 0.756E-04
DAV: 16 -0.109414757528E+03 -0.59565E-04 -0.90405E-07 200 0.196E-03 0.467E-04
DAV: 17 -0.109414794458E+03 -0.36930E-04 -0.55716E-07 200 0.148E-03 0.316E-04
DAV: 18 -0.109414811085E+03 -0.16628E-04 -0.21745E-07 208 0.977E-04 0.221E-04
DAV: 19 -0.109414821537E+03 -0.10452E-04 -0.13229E-07 208 0.825E-04 0.133E-04
DAV: 20 -0.109414827285E+03 -0.57480E-05 -0.76645E-08 200 0.583E-04
5 F= -.10941483E+03 E0= -.10941883E+03 d E =-.105112E+01 mag= 2.0000
curvature: -0.30 expect dE=-0.837E+00 dE for cont linesearch -0.809E-05
trial: gam= 0.24274 g(F)= 0.280E+01 g(S)= 0.000E+00 ort =-0.209E-01 (trialstep = 0.355E+00)
search vector abs. value= 0.374E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.109972907761E+03 -0.55809E+00 -0.47357E+01 256 0.274E+01 0.264E+00
DAV: 2 -0.110034638834E+03 -0.61731E-01 -0.14854E+00 252 0.437E+00 0.119E+00
DAV: 3 -0.110034877176E+03 -0.23834E-03 -0.11097E-01 248 0.101E+00 0.835E-01
DAV: 4 -0.110046203713E+03 -0.11327E-01 -0.29589E-02 232 0.601E-01 0.464E-01
DAV: 5 -0.110053904421E+03 -0.77007E-02 -0.17430E-02 264 0.418E-01 0.368E-01
DAV: 6 -0.110056749076E+03 -0.28447E-02 -0.22178E-02 224 0.247E-01 0.210E-01
DAV: 7 -0.110059177482E+03 -0.24284E-02 -0.95729E-04 272 0.124E-01 0.100E-01
DAV: 8 -0.110061007089E+03 -0.18296E-02 -0.26262E-04 224 0.626E-02 0.474E-02
DAV: 9 -0.110062774212E+03 -0.17671E-02 -0.11729E-04 248 0.421E-02 0.276E-02
DAV: 10 -0.110063713208E+03 -0.93900E-03 -0.48306E-05 216 0.275E-02 0.137E-02
DAV: 11 -0.110064503031E+03 -0.78982E-03 -0.29878E-05 216 0.194E-02 0.949E-03
DAV: 12 -0.110065246186E+03 -0.74315E-03 -0.27838E-05 200 0.185E-02 0.661E-03
DAV: 13 -0.110066034866E+03 -0.78868E-03 -0.43883E-05 212 0.202E-02 0.357E-03
DAV: 14 -0.110066350199E+03 -0.31533E-03 -0.13277E-05 208 0.105E-02 0.262E-03
DAV: 15 -0.110066529992E+03 -0.17979E-03 -0.36680E-06 184 0.539E-03 0.177E-03
DAV: 16 -0.110066731834E+03 -0.20184E-03 -0.52612E-06 164 0.512E-03 0.118E-03
DAV: 17 -0.110066815545E+03 -0.83711E-04 -0.20334E-06 208 0.342E-03 0.783E-04
DAV: 18 -0.110066883568E+03 -0.68024E-04 -0.13750E-06 192 0.279E-03 0.503E-04
DAV: 19 -0.110066923585E+03 -0.40017E-04 -0.83248E-07 216 0.207E-03 0.389E-04
DAV: 20 -0.110066945146E+03 -0.21561E-04 -0.38688E-07 200 0.151E-03 0.236E-04
DAV: 21 -0.110066956356E+03 -0.11210E-04 -0.18640E-07 208 0.103E-03 0.172E-04
DAV: 22 -0.110066961293E+03 -0.49364E-05 -0.78340E-08 216 0.685E-04
6 F= -.11006696E+03 E0= -.11007086E+03 d E =-.652134E+00 mag= 2.0000
trial-energy change: -0.652134 1 .order -0.647407 -0.992876 -0.301937
step: 0.5022(harm= 0.5107) dis= 0.06101 next Energy= -110.129650 (dE=-0.715E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110113740005E+03 -0.46784E-01 -0.80910E+00 212 0.113E+01 0.109E+00
DAV: 2 -0.110122313911E+03 -0.85739E-02 -0.24283E-01 252 0.178E+00 0.477E-01
DAV: 3 -0.110123184648E+03 -0.87074E-03 -0.15150E-02 272 0.415E-01 0.344E-01
DAV: 4 -0.110125471346E+03 -0.22867E-02 -0.54837E-03 244 0.254E-01 0.221E-01
DAV: 5 -0.110126881366E+03 -0.14100E-02 -0.18652E-03 272 0.177E-01 0.143E-01
DAV: 6 -0.110127645356E+03 -0.76399E-03 -0.26387E-03 224 0.967E-02 0.667E-02
DAV: 7 -0.110128108461E+03 -0.46310E-03 -0.15837E-04 280 0.491E-02 0.287E-02
DAV: 8 -0.110128465889E+03 -0.35743E-03 -0.30572E-05 208 0.250E-02 0.251E-02
DAV: 9 -0.110128870842E+03 -0.40495E-03 -0.25265E-05 240 0.178E-02 0.958E-03
DAV: 10 -0.110129084459E+03 -0.21362E-03 -0.97514E-06 192 0.124E-02 0.585E-03
DAV: 11 -0.110129294356E+03 -0.20990E-03 -0.69753E-06 176 0.931E-03 0.381E-03
DAV: 12 -0.110129478917E+03 -0.18456E-03 -0.69929E-06 192 0.863E-03 0.278E-03
DAV: 13 -0.110129653112E+03 -0.17419E-03 -0.75874E-06 204 0.796E-03 0.149E-03
DAV: 14 -0.110129744284E+03 -0.91172E-04 -0.35532E-06 208 0.487E-03 0.999E-04
DAV: 15 -0.110129802609E+03 -0.58324E-04 -0.18494E-06 204 0.317E-03 0.724E-04
DAV: 16 -0.110129848685E+03 -0.46077E-04 -0.12781E-06 208 0.245E-03 0.462E-04
DAV: 17 -0.110129875882E+03 -0.27197E-04 -0.72713E-07 208 0.184E-03 0.323E-04
DAV: 18 -0.110129893009E+03 -0.17126E-04 -0.42395E-07 208 0.137E-03 0.203E-04
DAV: 19 -0.110129903054E+03 -0.10045E-04 -0.23471E-07 208 0.104E-03 0.140E-04
DAV: 20 -0.110129907770E+03 -0.47163E-05 -0.99111E-08 216 0.680E-04
7 F= -.11012991E+03 E0= -.11013379E+03 d E =-.715080E+00 mag= 2.0000
curvature: -0.34 expect dE=-0.463E+00 dE for cont linesearch -0.383E-07
trial: gam= 0.52415 g(F)= 0.136E+01 g(S)= 0.000E+00 ort = 0.649E-03 (trialstep = 0.385E+00)
search vector abs. value= 0.239E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110275664478E+03 -0.14576E+00 -0.29693E+01 216 0.214E+01 0.160E+00
DAV: 2 -0.110299397292E+03 -0.23733E-01 -0.75535E-01 272 0.298E+00 0.103E+00
DAV: 3 -0.110310432616E+03 -0.11035E-01 -0.35618E-02 232 0.759E-01 0.606E-01
DAV: 4 -0.110307495237E+03 0.29374E-02 -0.45781E-02 240 0.548E-01 0.483E-01
DAV: 5 -0.110312265448E+03 -0.47702E-02 -0.81360E-03 224 0.296E-01 0.168E-01
DAV: 6 -0.110313685082E+03 -0.14196E-02 -0.21564E-03 248 0.167E-01 0.749E-02
DAV: 7 -0.110314520513E+03 -0.83543E-03 -0.49974E-04 236 0.857E-02 0.443E-02
DAV: 8 -0.110315033459E+03 -0.51295E-03 -0.92685E-05 252 0.379E-02 0.290E-02
DAV: 9 -0.110315543795E+03 -0.51034E-03 -0.53025E-05 236 0.247E-02 0.165E-02
DAV: 10 -0.110315856161E+03 -0.31237E-03 -0.20730E-05 208 0.161E-02 0.855E-03
DAV: 11 -0.110316122465E+03 -0.26630E-03 -0.11416E-05 208 0.125E-02 0.772E-03
DAV: 12 -0.110316421960E+03 -0.29949E-03 -0.17149E-05 208 0.124E-02 0.483E-03
DAV: 13 -0.110316621617E+03 -0.19966E-03 -0.10704E-05 216 0.894E-03 0.316E-03
DAV: 14 -0.110316797788E+03 -0.17617E-03 -0.11206E-05 216 0.826E-03 0.186E-03
DAV: 15 -0.110316866055E+03 -0.68266E-04 -0.25936E-06 216 0.446E-03 0.138E-03
DAV: 16 -0.110316931837E+03 -0.65782E-04 -0.28783E-06 176 0.406E-03 0.851E-04
DAV: 17 -0.110316963614E+03 -0.31776E-04 -0.12179E-06 224 0.254E-03 0.652E-04
DAV: 18 -0.110316983758E+03 -0.20144E-04 -0.64624E-07 208 0.201E-03 0.359E-04
DAV: 19 -0.110316999035E+03 -0.15277E-04 -0.51592E-07 192 0.153E-03 0.333E-04
DAV: 20 -0.110317005563E+03 -0.65283E-05 -0.17247E-07 224 0.103E-03
8 F= -.11031701E+03 E0= -.11032087E+03 d E =-.187098E+00 mag= 2.0000
trial-energy change: -0.187098 1 .order -0.178488 -0.522274 0.165299
step: 0.2973(harm= 0.2923) dis= 0.03651 next Energy= -110.335684 (dE=-0.206E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110333476985E+03 -0.16478E-01 -0.15465E+00 208 0.490E+00 0.382E-01
DAV: 2 -0.110334700645E+03 -0.12237E-02 -0.39939E-02 244 0.673E-01 0.247E-01
DAV: 3 -0.110335081937E+03 -0.38129E-03 -0.19038E-03 232 0.173E-01 0.158E-01
DAV: 4 -0.110335004806E+03 0.77131E-04 -0.87399E-04 252 0.110E-01 0.932E-02
DAV: 5 -0.110335234383E+03 -0.22958E-03 -0.81162E-04 224 0.700E-02 0.810E-02
DAV: 6 -0.110335358473E+03 -0.12409E-03 -0.32177E-04 232 0.498E-02 0.164E-02
DAV: 7 -0.110335401398E+03 -0.42925E-04 -0.18688E-05 208 0.170E-02 0.880E-03
DAV: 8 -0.110335447952E+03 -0.46554E-04 -0.54568E-06 192 0.910E-03 0.769E-03
DAV: 9 -0.110335484196E+03 -0.36244E-04 -0.38185E-06 200 0.616E-03 0.385E-03
DAV: 10 -0.110335517566E+03 -0.33369E-04 -0.13193E-06 208 0.417E-03 0.209E-03
DAV: 11 -0.110335547655E+03 -0.30090E-04 -0.73432E-07 216 0.310E-03 0.165E-03
DAV: 12 -0.110335582388E+03 -0.34732E-04 -0.11186E-06 224 0.334E-03 0.101E-03
DAV: 13 -0.110335599793E+03 -0.17406E-04 -0.56386E-07 200 0.211E-03 0.796E-04
DAV: 14 -0.110335618715E+03 -0.18922E-04 -0.73081E-07 208 0.211E-03 0.438E-04
DAV: 15 -0.110335627890E+03 -0.91748E-05 -0.34589E-07 224 0.140E-03
9 F= -.11033563E+03 E0= -.11033949E+03 d E =-.205720E+00 mag= 2.0000
curvature: -0.26 expect dE=-0.152E+00 dE for cont linesearch -0.226E-07
trial: gam= 0.40470 g(F)= 0.595E+00 g(S)= 0.000E+00 ort = 0.459E-03 (trialstep = 0.367E+00)
search vector abs. value= 0.986E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110445313905E+03 -0.10970E+00 -0.11686E+01 220 0.136E+01 0.118E+00
DAV: 2 -0.110459431804E+03 -0.14118E-01 -0.35363E-01 268 0.208E+00 0.619E-01
DAV: 3 -0.110466113442E+03 -0.66816E-02 -0.18106E-02 252 0.500E-01 0.377E-01
DAV: 4 -0.110467082311E+03 -0.96887E-03 -0.44887E-03 244 0.265E-01 0.221E-01
DAV: 5 -0.110467108405E+03 -0.26094E-04 -0.11219E-02 232 0.192E-01 0.276E-01
DAV: 6 -0.110468306024E+03 -0.11976E-02 -0.14043E-03 228 0.133E-01 0.677E-02
DAV: 7 -0.110468995310E+03 -0.68929E-03 -0.55460E-04 240 0.585E-02 0.361E-02
DAV: 8 -0.110469361737E+03 -0.36643E-03 -0.58983E-05 220 0.310E-02 0.179E-02
DAV: 9 -0.110469621390E+03 -0.25965E-03 -0.13226E-05 184 0.168E-02 0.128E-02
DAV: 10 -0.110469928517E+03 -0.30713E-03 -0.17165E-05 176 0.133E-02 0.657E-03
DAV: 11 -0.110470140186E+03 -0.21167E-03 -0.65950E-06 188 0.933E-03 0.426E-03
DAV: 12 -0.110470364117E+03 -0.22393E-03 -0.82138E-06 176 0.857E-03 0.291E-03
DAV: 13 -0.110470601154E+03 -0.23704E-03 -0.10791E-05 188 0.941E-03 0.215E-03
DAV: 14 -0.110470697397E+03 -0.96243E-04 -0.39508E-06 200 0.559E-03 0.120E-03
DAV: 15 -0.110470747828E+03 -0.50430E-04 -0.17275E-06 184 0.342E-03 0.894E-04
DAV: 16 -0.110470792475E+03 -0.44647E-04 -0.13685E-06 180 0.270E-03 0.600E-04
DAV: 17 -0.110470822701E+03 -0.30227E-04 -0.10436E-06 180 0.219E-03 0.405E-04
DAV: 18 -0.110470839440E+03 -0.16739E-04 -0.55768E-07 216 0.159E-03 0.253E-04
DAV: 19 -0.110470849343E+03 -0.99023E-05 -0.28092E-07 184 0.115E-03
10 F= -.11047085E+03 E0= -.11047471E+03 d E =-.135221E+00 mag= 2.0000
trial-energy change: -0.135221 1 .order -0.135363 -0.218730 -0.051997
step: 0.4818(harm= 0.4818) dis= 0.02232 next Energy= -110.479099 (dE=-0.143E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110476503369E+03 -0.56639E-02 -0.11384E+00 224 0.426E+00 0.362E-01
DAV: 2 -0.110477467894E+03 -0.96452E-03 -0.35105E-02 256 0.652E-01 0.197E-01
DAV: 3 -0.110478334135E+03 -0.86624E-03 -0.22483E-03 248 0.159E-01 0.121E-01
DAV: 4 -0.110478424914E+03 -0.90779E-04 -0.46939E-04 256 0.846E-02 0.669E-02
DAV: 5 -0.110478410189E+03 0.14724E-04 -0.10272E-03 236 0.590E-02 0.822E-02
DAV: 6 -0.110478576341E+03 -0.16615E-03 -0.23641E-04 232 0.399E-02 0.177E-02
DAV: 7 -0.110478690975E+03 -0.11463E-03 -0.21719E-05 224 0.175E-02 0.107E-02
DAV: 8 -0.110478761717E+03 -0.70742E-04 -0.55285E-06 200 0.982E-03 0.537E-03
DAV: 9 -0.110478810599E+03 -0.48882E-04 -0.17976E-06 200 0.561E-03 0.366E-03
DAV: 10 -0.110478864372E+03 -0.53773E-04 -0.16581E-06 196 0.428E-03 0.216E-03
DAV: 11 -0.110478908288E+03 -0.43916E-04 -0.11334E-06 188 0.350E-03 0.137E-03
DAV: 12 -0.110478946413E+03 -0.38125E-04 -0.95862E-07 196 0.304E-03 0.956E-04
DAV: 13 -0.110478986816E+03 -0.40403E-04 -0.13361E-06 196 0.317E-03 0.632E-04
DAV: 14 -0.110479007267E+03 -0.20451E-04 -0.80258E-07 220 0.221E-03 0.391E-04
DAV: 15 -0.110479018468E+03 -0.11201E-04 -0.42618E-07 196 0.151E-03 0.275E-04
DAV: 16 -0.110479028534E+03 -0.10066E-04 -0.36006E-07 196 0.118E-03 0.208E-04
DAV: 17 -0.110479033478E+03 -0.49448E-05 -0.15823E-07 208 0.821E-04
11 F= -.11047903E+03 E0= -.11048290E+03 d E =-.143406E+00 mag= 2.0000
curvature: -0.40 expect dE=-0.961E-01 dE for cont linesearch -0.463E-06
trial: gam= 0.42803 g(F)= 0.241E+00 g(S)= 0.000E+00 ort = 0.107E-02 (trialstep = 0.390E+00)
search vector abs. value= 0.422E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110538537851E+03 -0.59509E-01 -0.33624E+00 208 0.709E+00 0.578E-01
DAV: 2 -0.110540258610E+03 -0.17208E-02 -0.92890E-02 244 0.100E+00 0.453E-01
DAV: 3 -0.110542869992E+03 -0.26114E-02 -0.52266E-03 240 0.276E-01 0.243E-01
DAV: 4 -0.110543132529E+03 -0.26254E-03 -0.33145E-03 256 0.191E-01 0.147E-01
DAV: 5 -0.110543903537E+03 -0.77101E-03 -0.40351E-03 224 0.121E-01 0.134E-01
DAV: 6 -0.110544151610E+03 -0.24807E-03 -0.98209E-04 216 0.772E-02 0.276E-02
DAV: 7 -0.110544494598E+03 -0.34299E-03 -0.61127E-05 224 0.298E-02 0.166E-02
DAV: 8 -0.110544657694E+03 -0.16310E-03 -0.96144E-06 176 0.136E-02 0.119E-02
DAV: 9 -0.110544795034E+03 -0.13734E-03 -0.81527E-06 172 0.112E-02 0.479E-03
DAV: 10 -0.110544878755E+03 -0.83721E-04 -0.35176E-06 200 0.729E-03 0.314E-03
DAV: 11 -0.110544969540E+03 -0.90785E-04 -0.26520E-06 172 0.633E-03 0.257E-03
DAV: 12 -0.110545067499E+03 -0.97959E-04 -0.43395E-06 204 0.685E-03 0.164E-03
DAV: 13 -0.110545120152E+03 -0.52653E-04 -0.22824E-06 216 0.435E-03 0.128E-03
DAV: 14 -0.110545166872E+03 -0.46720E-04 -0.21380E-06 204 0.369E-03 0.720E-04
DAV: 15 -0.110545190766E+03 -0.23894E-04 -0.10376E-06 224 0.242E-03 0.621E-04
DAV: 16 -0.110545208516E+03 -0.17750E-04 -0.63896E-07 200 0.190E-03 0.326E-04
DAV: 17 -0.110545223299E+03 -0.14782E-04 -0.51898E-07 204 0.148E-03 0.281E-04
DAV: 18 -0.110545231067E+03 -0.77685E-05 -0.25320E-07 200 0.107E-03
12 F= -.11054523E+03 E0= -.11054910E+03 d E =-.661976E-01 mag= 2.0000
trial-energy change: -0.066198 1 .order -0.066292 -0.094114 -0.038470
step: 0.6599(harm= 0.6599) dis= 0.02224 next Energy= -110.558624 (dE=-0.796E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110555489901E+03 -0.10267E-01 -0.16071E+00 208 0.491E+00 0.403E-01
DAV: 2 -0.110555892969E+03 -0.40307E-03 -0.44756E-02 244 0.698E-01 0.325E-01
DAV: 3 -0.110557394119E+03 -0.15011E-02 -0.31490E-03 240 0.195E-01 0.169E-01
DAV: 4 -0.110557493960E+03 -0.99841E-04 -0.13788E-03 256 0.138E-01 0.104E-01
DAV: 5 -0.110557947287E+03 -0.45333E-03 -0.12561E-03 228 0.848E-02 0.883E-02
DAV: 6 -0.110558067696E+03 -0.12041E-03 -0.48130E-04 220 0.537E-02 0.194E-02
DAV: 7 -0.110558265433E+03 -0.19774E-03 -0.28401E-05 204 0.208E-02 0.114E-02
DAV: 8 -0.110558363532E+03 -0.98099E-04 -0.54668E-06 180 0.101E-02 0.832E-03
DAV: 9 -0.110558443063E+03 -0.79531E-04 -0.40592E-06 168 0.781E-03 0.328E-03
DAV: 10 -0.110558493108E+03 -0.50044E-04 -0.17232E-06 200 0.509E-03 0.217E-03
DAV: 11 -0.110558548740E+03 -0.55632E-04 -0.13769E-06 180 0.448E-03 0.181E-03
DAV: 12 -0.110558609181E+03 -0.60441E-04 -0.23999E-06 200 0.493E-03 0.113E-03
DAV: 13 -0.110558640130E+03 -0.30949E-04 -0.11066E-06 216 0.303E-03 0.901E-04
DAV: 14 -0.110558668521E+03 -0.28391E-04 -0.10565E-06 204 0.256E-03 0.510E-04
DAV: 15 -0.110558684181E+03 -0.15660E-04 -0.57843E-07 224 0.177E-03 0.434E-04
DAV: 16 -0.110558694613E+03 -0.10432E-04 -0.32060E-07 208 0.138E-03 0.236E-04
DAV: 17 -0.110558704793E+03 -0.10180E-04 -0.31472E-07 196 0.112E-03 0.223E-04
DAV: 18 -0.110558709301E+03 -0.45082E-05 -0.12661E-07 216 0.793E-04
13 F= -.11055871E+03 E0= -.11056258E+03 d E =-.796758E-01 mag= 2.0000
curvature: -0.58 expect dE=-0.128E+00 dE for cont linesearch -0.278E-05
trial: gam= 0.93488 g(F)= 0.221E+00 g(S)= 0.000E+00 ort = 0.143E-02 (trialstep = 0.316E+00)
search vector abs. value= 0.593E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110601693667E+03 -0.42989E-01 -0.37062E+00 208 0.738E+00 0.490E-01
DAV: 2 -0.110604104438E+03 -0.24108E-02 -0.75674E-02 228 0.967E-01 0.311E-01
DAV: 3 -0.110606362076E+03 -0.22576E-02 -0.40109E-03 260 0.251E-01 0.190E-01
DAV: 4 -0.110606659376E+03 -0.29730E-03 -0.16245E-03 244 0.161E-01 0.796E-02
DAV: 5 -0.110607527516E+03 -0.86814E-03 -0.41831E-04 236 0.751E-02 0.684E-02
DAV: 6 -0.110607692925E+03 -0.16541E-03 -0.98871E-05 232 0.347E-02 0.224E-02
DAV: 7 -0.110607905728E+03 -0.21280E-03 -0.29687E-05 228 0.186E-02 0.158E-02
DAV: 8 -0.110608088095E+03 -0.18237E-03 -0.11891E-05 196 0.121E-02 0.827E-03
DAV: 9 -0.110608182570E+03 -0.94475E-04 -0.23957E-06 188 0.633E-03 0.382E-03
DAV: 10 -0.110608306754E+03 -0.12418E-03 -0.30491E-06 184 0.626E-03 0.227E-03
DAV: 11 -0.110608355991E+03 -0.49238E-04 -0.90932E-07 232 0.366E-03 0.213E-03
DAV: 12 -0.110608416324E+03 -0.60332E-04 -0.96899E-07 192 0.311E-03 0.128E-03
DAV: 13 -0.110608501026E+03 -0.84702E-04 -0.22584E-06 212 0.401E-03 0.840E-04
DAV: 14 -0.110608540169E+03 -0.39143E-04 -0.11353E-06 216 0.267E-03 0.742E-04
DAV: 15 -0.110608558091E+03 -0.17922E-04 -0.48472E-07 216 0.191E-03 0.403E-04
DAV: 16 -0.110608574821E+03 -0.16730E-04 -0.40502E-07 208 0.147E-03 0.419E-04
DAV: 17 -0.110608584717E+03 -0.98955E-05 -0.21001E-07 192 0.102E-03
14 F= -.11060858E+03 E0= -.11061246E+03 d E =-.498754E-01 mag= 2.0000
trial-energy change: -0.049875 1 .order -0.049728 -0.070374 -0.029082
step: 0.5315(harm= 0.5392) dis= 0.02492 next Energy= -110.618517 (dE=-0.598E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110615365886E+03 -0.67911E-02 -0.17169E+00 208 0.502E+00 0.337E-01
DAV: 2 -0.110616132993E+03 -0.76711E-03 -0.35262E-02 244 0.659E-01 0.217E-01
DAV: 3 -0.110617308784E+03 -0.11758E-02 -0.19057E-03 256 0.173E-01 0.133E-01
DAV: 4 -0.110617463039E+03 -0.15426E-03 -0.77911E-04 248 0.110E-01 0.602E-02
DAV: 5 -0.110617903295E+03 -0.44026E-03 -0.23305E-04 244 0.556E-02 0.575E-02
DAV: 6 -0.110617996861E+03 -0.93567E-04 -0.65437E-05 224 0.283E-02 0.184E-02
DAV: 7 -0.110618114456E+03 -0.11759E-03 -0.18596E-05 216 0.136E-02 0.112E-02
DAV: 8 -0.110618222867E+03 -0.10841E-03 -0.61364E-06 192 0.905E-03 0.574E-03
DAV: 9 -0.110618284064E+03 -0.61196E-04 -0.11619E-06 196 0.450E-03 0.258E-03
DAV: 10 -0.110618356298E+03 -0.72234E-04 -0.14306E-06 184 0.426E-03 0.164E-03
DAV: 11 -0.110618391347E+03 -0.35049E-04 -0.50310E-07 224 0.257E-03 0.145E-03
DAV: 12 -0.110618430146E+03 -0.38799E-04 -0.56400E-07 212 0.220E-03 0.868E-04
DAV: 13 -0.110618479275E+03 -0.49130E-04 -0.98901E-07 212 0.268E-03 0.566E-04
DAV: 14 -0.110618506251E+03 -0.26976E-04 -0.68834E-07 216 0.195E-03 0.491E-04
DAV: 15 -0.110618517497E+03 -0.11246E-04 -0.24874E-07 224 0.134E-03 0.285E-04
DAV: 16 -0.110618528365E+03 -0.10868E-04 -0.24485E-07 204 0.108E-03 0.293E-04
DAV: 17 -0.110618534581E+03 -0.62161E-05 -0.12108E-07 208 0.768E-04
15 F= -.11061853E+03 E0= -.11062241E+03 d E =-.598253E-01 mag= 2.0000
curvature: -0.72 expect dE=-0.199E+00 dE for cont linesearch -0.420E-08
trial: gam= 1.28709 g(F)= 0.277E+00 g(S)= 0.000E+00 ort =-0.589E-04 (trialstep = 0.169E+00)
search vector abs. value= 0.126E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110653880890E+03 -0.35353E-01 -0.21582E+00 208 0.568E+00 0.415E-01
DAV: 2 -0.110654811123E+03 -0.93023E-03 -0.42897E-02 240 0.742E-01 0.249E-01
DAV: 3 -0.110656977251E+03 -0.21661E-02 -0.20061E-03 252 0.192E-01 0.153E-01
DAV: 4 -0.110657137359E+03 -0.16011E-03 -0.11528E-03 256 0.130E-01 0.661E-02
DAV: 5 -0.110657446491E+03 -0.30913E-03 -0.25076E-04 236 0.577E-02 0.573E-02
DAV: 6 -0.110657609734E+03 -0.16324E-03 -0.93710E-05 248 0.338E-02 0.211E-02
DAV: 7 -0.110657800807E+03 -0.19107E-03 -0.17457E-05 200 0.178E-02 0.149E-02
DAV: 8 -0.110657909970E+03 -0.10916E-03 -0.10222E-05 192 0.108E-02 0.569E-03
DAV: 9 -0.110657993364E+03 -0.83394E-04 -0.22591E-06 196 0.602E-03 0.284E-03
DAV: 10 -0.110658066233E+03 -0.72869E-04 -0.10610E-06 208 0.377E-03 0.206E-03
DAV: 11 -0.110658123670E+03 -0.57437E-04 -0.64364E-07 208 0.327E-03 0.119E-03
DAV: 12 -0.110658170676E+03 -0.47006E-04 -0.60169E-07 216 0.280E-03 0.950E-04
DAV: 13 -0.110658223666E+03 -0.52990E-04 -0.75268E-07 220 0.265E-03 0.690E-04
DAV: 14 -0.110658254281E+03 -0.30615E-04 -0.52568E-07 224 0.197E-03 0.400E-04
DAV: 15 -0.110658273797E+03 -0.19516E-04 -0.36031E-07 216 0.140E-03 0.244E-04
DAV: 16 -0.110658285489E+03 -0.11692E-04 -0.21024E-07 208 0.977E-04 0.168E-04
DAV: 17 -0.110658293870E+03 -0.83813E-05 -0.13646E-07 216 0.747E-04
16 F= -.11065829E+03 E0= -.11066217E+03 d E =-.397593E-01 mag= 2.0000
trial-energy change: -0.039759 1 .order -0.039746 -0.046896 -0.032596
step: 0.5550(harm= 0.5550) dis= 0.04156 next Energy= -110.695433 (dE=-0.769E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110672932519E+03 -0.14647E-01 -0.11195E+01 208 0.129E+01 0.955E-01
DAV: 2 -0.110683273097E+03 -0.10341E-01 -0.22545E-01 240 0.169E+00 0.562E-01
DAV: 3 -0.110690800896E+03 -0.75278E-02 -0.10247E-02 252 0.428E-01 0.355E-01
DAV: 4 -0.110691397283E+03 -0.59639E-03 -0.54023E-03 256 0.275E-01 0.165E-01
DAV: 5 -0.110692934251E+03 -0.15370E-02 -0.12446E-03 228 0.128E-01 0.130E-01
DAV: 6 -0.110693593297E+03 -0.65905E-03 -0.51593E-04 240 0.788E-02 0.494E-02
DAV: 7 -0.110694255242E+03 -0.66194E-03 -0.89474E-05 228 0.407E-02 0.340E-02
DAV: 8 -0.110694602249E+03 -0.34701E-03 -0.40348E-05 220 0.206E-02 0.120E-02
DAV: 9 -0.110694896572E+03 -0.29432E-03 -0.81859E-06 188 0.121E-02 0.607E-03
DAV: 10 -0.110695131184E+03 -0.23461E-03 -0.42243E-06 180 0.757E-03 0.451E-03
DAV: 11 -0.110695310214E+03 -0.17903E-03 -0.25501E-06 188 0.672E-03 0.269E-03
DAV: 12 -0.110695465049E+03 -0.15484E-03 -0.25720E-06 180 0.587E-03 0.226E-03
DAV: 13 -0.110695646836E+03 -0.18179E-03 -0.38991E-06 220 0.591E-03 0.146E-03
DAV: 14 -0.110695745929E+03 -0.99093E-04 -0.28106E-06 224 0.445E-03 0.822E-04
DAV: 15 -0.110695799723E+03 -0.53794E-04 -0.13448E-06 212 0.285E-03 0.554E-04
DAV: 16 -0.110695837255E+03 -0.37533E-04 -0.90391E-07 216 0.204E-03 0.354E-04
DAV: 17 -0.110695860154E+03 -0.22899E-04 -0.52484E-07 200 0.150E-03 0.230E-04
DAV: 18 -0.110695874469E+03 -0.14315E-04 -0.30747E-07 216 0.112E-03 0.157E-04
DAV: 19 -0.110695882815E+03 -0.83463E-05 -0.16230E-07 200 0.850E-04
17 F= -.11069588E+03 E0= -.11069976E+03 d E =-.773482E-01 mag= 2.0000
curvature: -1.26 expect dE=-0.204E+00 dE for cont linesearch -0.334E-05
trial: gam= 0.60383 g(F)= 0.162E+00 g(S)= 0.000E+00 ort = 0.183E-02 (trialstep = 0.246E+00)
search vector abs. value= 0.623E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110724303366E+03 -0.28429E-01 -0.21099E+00 208 0.572E+00 0.388E-01
DAV: 2 -0.110725865418E+03 -0.15621E-02 -0.47722E-02 248 0.770E-01 0.270E-01
DAV: 3 -0.110727240268E+03 -0.13749E-02 -0.24137E-03 248 0.196E-01 0.155E-01
DAV: 4 -0.110727499105E+03 -0.25884E-03 -0.90938E-04 252 0.122E-01 0.847E-02
DAV: 5 -0.110727947759E+03 -0.44865E-03 -0.52779E-04 228 0.792E-02 0.827E-02
DAV: 6 -0.110728097056E+03 -0.14930E-03 -0.15201E-04 240 0.465E-02 0.178E-02
DAV: 7 -0.110728233376E+03 -0.13632E-03 -0.23908E-05 224 0.198E-02 0.120E-02
DAV: 8 -0.110728352187E+03 -0.11881E-03 -0.85288E-06 168 0.132E-02 0.737E-03
DAV: 9 -0.110728445384E+03 -0.93198E-04 -0.33494E-06 188 0.812E-03 0.343E-03
DAV: 10 -0.110728504203E+03 -0.58819E-04 -0.21864E-06 200 0.589E-03 0.205E-03
DAV: 11 -0.110728547354E+03 -0.43151E-04 -0.95210E-07 188 0.376E-03 0.176E-03
DAV: 12 -0.110728601046E+03 -0.53692E-04 -0.12303E-06 188 0.381E-03 0.115E-03
DAV: 13 -0.110728648045E+03 -0.46999E-04 -0.12472E-06 212 0.359E-03 0.691E-04
DAV: 14 -0.110728677994E+03 -0.29950E-04 -0.89644E-07 212 0.271E-03 0.542E-04
DAV: 15 -0.110728691846E+03 -0.13851E-04 -0.39686E-07 216 0.175E-03 0.323E-04
DAV: 16 -0.110728704813E+03 -0.12967E-04 -0.34210E-07 196 0.130E-03 0.269E-04
DAV: 17 -0.110728712053E+03 -0.72400E-05 -0.16385E-07 216 0.872E-04
18 F= -.11072871E+03 E0= -.11073260E+03 d E =-.328292E-01 mag= 2.0000
trial-energy change: -0.032829 1 .order -0.032832 -0.040074 -0.025590
step: 0.6817(harm= 0.6817) dis= 0.03718 next Energy= -110.751320 (dE=-0.554E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110737056583E+03 -0.83518E-02 -0.65835E+00 216 0.101E+01 0.686E-01
DAV: 2 -0.110743808254E+03 -0.67517E-02 -0.14949E-01 236 0.136E+00 0.443E-01
DAV: 3 -0.110747053415E+03 -0.32452E-02 -0.68626E-03 240 0.336E-01 0.265E-01
DAV: 4 -0.110747501658E+03 -0.44824E-03 -0.29275E-03 240 0.221E-01 0.153E-01
DAV: 5 -0.110748964586E+03 -0.14629E-02 -0.14267E-03 240 0.135E-01 0.995E-02
DAV: 6 -0.110749480053E+03 -0.51547E-03 -0.29945E-04 240 0.676E-02 0.337E-02
DAV: 7 -0.110749750016E+03 -0.26996E-03 -0.76897E-05 236 0.329E-02 0.225E-02
DAV: 8 -0.110750007933E+03 -0.25792E-03 -0.22174E-05 204 0.203E-02 0.117E-02
DAV: 9 -0.110750244520E+03 -0.23659E-03 -0.84217E-06 184 0.130E-02 0.579E-03
DAV: 10 -0.110750374337E+03 -0.12982E-03 -0.57627E-06 200 0.947E-03 0.335E-03
DAV: 11 -0.110750479746E+03 -0.10541E-03 -0.22777E-06 184 0.609E-03 0.292E-03
DAV: 12 -0.110750617823E+03 -0.13808E-03 -0.40799E-06 176 0.728E-03 0.191E-03
DAV: 13 -0.110750709492E+03 -0.91669E-04 -0.33280E-06 204 0.601E-03 0.135E-03
DAV: 14 -0.110750776428E+03 -0.66936E-04 -0.24596E-06 184 0.450E-03 0.914E-04
DAV: 15 -0.110750803108E+03 -0.26680E-04 -0.96721E-07 220 0.268E-03 0.565E-04
DAV: 16 -0.110750830398E+03 -0.27289E-04 -0.78036E-07 188 0.206E-03 0.435E-04
DAV: 17 -0.110750846666E+03 -0.16268E-04 -0.43537E-07 208 0.139E-03 0.301E-04
DAV: 18 -0.110750858772E+03 -0.12106E-04 -0.33276E-07 188 0.122E-03 0.164E-04
DAV: 19 -0.110750864589E+03 -0.58167E-05 -0.15297E-07 216 0.837E-04
19 F= -.11075086E+03 E0= -.11075478E+03 d E =-.549818E-01 mag= 2.0000
curvature: -1.31 expect dE=-0.152E+00 dE for cont linesearch -0.155E-04
trial: gam= 0.76412 g(F)= 0.117E+00 g(S)= 0.000E+00 ort =-0.272E-02 (trialstep = 0.333E+00)
search vector abs. value= 0.476E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110775708333E+03 -0.24850E-01 -0.27713E+00 208 0.652E+00 0.460E-01
DAV: 2 -0.110776871382E+03 -0.11630E-02 -0.56780E-02 236 0.834E-01 0.284E-01
DAV: 3 -0.110777790761E+03 -0.91938E-03 -0.26915E-03 264 0.209E-01 0.171E-01
DAV: 4 -0.110777820963E+03 -0.30202E-04 -0.20017E-03 244 0.160E-01 0.129E-01
DAV: 5 -0.110778839515E+03 -0.10186E-02 -0.62541E-04 220 0.888E-02 0.393E-02
DAV: 6 -0.110779174060E+03 -0.33455E-03 -0.98867E-05 240 0.371E-02 0.221E-02
DAV: 7 -0.110779321702E+03 -0.14764E-03 -0.27042E-05 216 0.190E-02 0.137E-02
DAV: 8 -0.110779465855E+03 -0.14415E-03 -0.68470E-06 192 0.987E-03 0.613E-03
DAV: 9 -0.110779555120E+03 -0.89265E-04 -0.21087E-06 188 0.566E-03 0.286E-03
DAV: 10 -0.110779606721E+03 -0.51601E-04 -0.94107E-07 200 0.375E-03 0.146E-03
DAV: 11 -0.110779657109E+03 -0.50388E-04 -0.52263E-07 192 0.229E-03 0.139E-03
DAV: 12 -0.110779705369E+03 -0.48260E-04 -0.61998E-07 196 0.213E-03 0.796E-04
DAV: 13 -0.110779764839E+03 -0.59470E-04 -0.11036E-06 212 0.242E-03 0.489E-04
DAV: 14 -0.110779800578E+03 -0.35739E-04 -0.73234E-07 224 0.187E-03 0.337E-04
DAV: 15 -0.110779817433E+03 -0.16856E-04 -0.29984E-07 216 0.120E-03 0.209E-04
DAV: 16 -0.110779827987E+03 -0.10554E-04 -0.19090E-07 208 0.822E-04 0.169E-04
DAV: 17 -0.110779834906E+03 -0.69190E-05 -0.11583E-07 216 0.607E-04
20 F= -.11077983E+03 E0= -.11078378E+03 d E =-.289703E-01 mag= 2.0000
trial-energy change: -0.028970 1 .order -0.028967 -0.038246 -0.019688
step: 0.6872(harm= 0.6872) dis= 0.03422 next Energy= -110.790275 (dE=-0.394E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110785672600E+03 -0.58446E-02 -0.31115E+00 220 0.691E+00 0.483E-01
DAV: 2 -0.110787205038E+03 -0.15324E-02 -0.63569E-02 240 0.882E-01 0.289E-01
DAV: 3 -0.110787942109E+03 -0.73707E-03 -0.28424E-03 264 0.215E-01 0.179E-01
DAV: 4 -0.110787948772E+03 -0.66629E-05 -0.23054E-03 248 0.170E-01 0.140E-01
DAV: 5 -0.110789075016E+03 -0.11262E-02 -0.64337E-04 256 0.933E-02 0.443E-02
DAV: 6 -0.110789600433E+03 -0.52542E-03 -0.14655E-04 224 0.398E-02 0.249E-02
DAV: 7 -0.110789743387E+03 -0.14295E-03 -0.29949E-05 232 0.201E-02 0.130E-02
DAV: 8 -0.110789910197E+03 -0.16681E-03 -0.62174E-06 176 0.918E-03 0.575E-03
DAV: 9 -0.110790013427E+03 -0.10323E-03 -0.22832E-06 188 0.576E-03 0.351E-03
DAV: 10 -0.110790070509E+03 -0.57083E-04 -0.11363E-06 208 0.405E-03 0.151E-03
DAV: 11 -0.110790130175E+03 -0.59666E-04 -0.66953E-07 184 0.260E-03 0.140E-03
DAV: 12 -0.110790186607E+03 -0.56432E-04 -0.78653E-07 196 0.235E-03 0.884E-04
DAV: 13 -0.110790252967E+03 -0.66360E-04 -0.13392E-06 212 0.266E-03 0.545E-04
DAV: 14 -0.110790288899E+03 -0.35933E-04 -0.70971E-07 216 0.188E-03 0.364E-04
DAV: 15 -0.110790309860E+03 -0.20961E-04 -0.41202E-07 220 0.130E-03 0.226E-04
DAV: 16 -0.110790320447E+03 -0.10587E-04 -0.18391E-07 208 0.852E-04 0.189E-04
DAV: 17 -0.110790328681E+03 -0.82337E-05 -0.14824E-07 216 0.670E-04
21 F= -.11079033E+03 E0= -.11079432E+03 d E =-.394641E-01 mag= 2.0000
curvature: -1.43 expect dE=-0.240E+00 dE for cont linesearch -0.177E-06
trial: gam= 1.41825 g(F)= 0.168E+00 g(S)= 0.000E+00 ort = 0.243E-03 (trialstep = 0.171E+00)
search vector abs. value= 0.113E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110809652420E+03 -0.19332E-01 -0.19126E+00 224 0.545E+00 0.366E-01
DAV: 2 -0.110811403912E+03 -0.17515E-02 -0.41771E-02 248 0.727E-01 0.220E-01
DAV: 3 -0.110811899469E+03 -0.49556E-03 -0.17465E-03 256 0.167E-01 0.141E-01
DAV: 4 -0.110811589870E+03 0.30960E-03 -0.82460E-04 260 0.112E-01 0.952E-02
DAV: 5 -0.110812142807E+03 -0.55294E-03 -0.32854E-04 244 0.655E-02 0.346E-02
DAV: 6 -0.110812356343E+03 -0.21354E-03 -0.92049E-05 244 0.328E-02 0.178E-02
DAV: 7 -0.110812408035E+03 -0.51692E-04 -0.18767E-05 216 0.157E-02 0.101E-02
DAV: 8 -0.110812452703E+03 -0.44668E-04 -0.42289E-06 208 0.891E-03 0.488E-03
DAV: 9 -0.110812492326E+03 -0.39623E-04 -0.21449E-06 204 0.528E-03 0.253E-03
DAV: 10 -0.110812515541E+03 -0.23215E-04 -0.79850E-07 216 0.325E-03 0.142E-03
DAV: 11 -0.110812537151E+03 -0.21610E-04 -0.29444E-07 216 0.191E-03 0.890E-04
DAV: 12 -0.110812555298E+03 -0.18148E-04 -0.23124E-07 216 0.144E-03 0.601E-04
DAV: 13 -0.110812581700E+03 -0.26401E-04 -0.34187E-07 212 0.162E-03 0.425E-04
DAV: 14 -0.110812597482E+03 -0.15782E-04 -0.23958E-07 224 0.131E-03 0.263E-04
DAV: 15 -0.110812609807E+03 -0.12325E-04 -0.22449E-07 204 0.117E-03 0.168E-04
DAV: 16 -0.110812614256E+03 -0.44485E-05 -0.89865E-08 224 0.715E-04
22 F= -.11081261E+03 E0= -.11081661E+03 d E =-.222856E-01 mag= 2.0000
trial-energy change: -0.022286 1 .order -0.022322 -0.028805 -0.015838
step: 0.3795(harm= 0.3795) dis= 0.03262 next Energy= -110.822323 (dE=-0.320E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110818105122E+03 -0.54953E-02 -0.28483E+00 208 0.666E+00 0.448E-01
DAV: 2 -0.110820753025E+03 -0.26479E-02 -0.62245E-02 248 0.887E-01 0.268E-01
DAV: 3 -0.110821505135E+03 -0.75211E-03 -0.26267E-03 260 0.204E-01 0.172E-01
DAV: 4 -0.110821095680E+03 0.40946E-03 -0.12190E-03 260 0.134E-01 0.117E-01
DAV: 5 -0.110821865577E+03 -0.76990E-03 -0.48613E-04 244 0.798E-02 0.428E-02
DAV: 6 -0.110822168618E+03 -0.30304E-03 -0.14210E-04 240 0.400E-02 0.222E-02
DAV: 7 -0.110822237320E+03 -0.68703E-04 -0.30130E-05 248 0.193E-02 0.124E-02
DAV: 8 -0.110822297291E+03 -0.59971E-04 -0.48482E-06 196 0.990E-03 0.600E-03
DAV: 9 -0.110822353928E+03 -0.56637E-04 -0.30196E-06 196 0.627E-03 0.308E-03
DAV: 10 -0.110822385397E+03 -0.31469E-04 -0.10100E-06 216 0.373E-03 0.164E-03
DAV: 11 -0.110822414763E+03 -0.29366E-04 -0.38641E-07 220 0.220E-03 0.107E-03
DAV: 12 -0.110822441689E+03 -0.26926E-04 -0.34871E-07 216 0.177E-03 0.730E-04
DAV: 13 -0.110822479690E+03 -0.38001E-04 -0.54947E-07 212 0.204E-03 0.509E-04
DAV: 14 -0.110822501397E+03 -0.21707E-04 -0.37574E-07 224 0.165E-03 0.306E-04
DAV: 15 -0.110822516773E+03 -0.15376E-04 -0.30442E-07 204 0.136E-03 0.196E-04
DAV: 16 -0.110822522284E+03 -0.55106E-05 -0.11955E-07 224 0.810E-04
23 F= -.11082252E+03 E0= -.11082652E+03 d E =-.321936E-01 mag= 2.0000
curvature: -1.27 expect dE=-0.857E-01 dE for cont linesearch -0.706E-05
trial: gam= 0.41315 g(F)= 0.676E-01 g(S)= 0.000E+00 ort = 0.250E-02 (trialstep = 0.213E+00)
search vector abs. value= 0.262E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110834212806E+03 -0.11696E-01 -0.74148E-01 208 0.332E+00 0.212E-01
DAV: 2 -0.110835305679E+03 -0.10929E-02 -0.17071E-02 240 0.443E-01 0.135E-01
DAV: 3 -0.110835314288E+03 -0.86088E-05 -0.51317E-04 232 0.990E-02 0.826E-02
DAV: 4 -0.110835333103E+03 -0.18815E-04 -0.39947E-04 252 0.827E-02 0.328E-02
DAV: 5 -0.110835369127E+03 -0.36023E-04 -0.85541E-05 244 0.378E-02 0.198E-02
DAV: 6 -0.110835386970E+03 -0.17843E-04 -0.25843E-05 232 0.191E-02 0.125E-02
DAV: 7 -0.110835397838E+03 -0.10868E-04 -0.58534E-06 200 0.104E-02 0.557E-03
DAV: 8 -0.110835411135E+03 -0.13296E-04 -0.26553E-06 216 0.603E-03 0.338E-03
DAV: 9 -0.110835423528E+03 -0.12393E-04 -0.93325E-07 208 0.392E-03 0.136E-03
DAV: 10 -0.110835431866E+03 -0.83386E-05 -0.38740E-07 216 0.241E-03
24 F= -.11083543E+03 E0= -.11083942E+03 d E =-.129096E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.012910 1 .order -0.012926 -0.014585 -0.011266
step: 0.8502(harm= 0.9341) dis= 0.03800 next Energy= -110.854573 (dE=-0.321E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110843309205E+03 -0.78857E-02 -0.66724E+00 208 0.997E+00 0.628E-01
DAV: 2 -0.110853642310E+03 -0.10333E-01 -0.15193E-01 244 0.132E+00 0.400E-01
DAV: 3 -0.110853505753E+03 0.13656E-03 -0.44749E-03 232 0.291E-01 0.243E-01
DAV: 4 -0.110853596661E+03 -0.90908E-04 -0.34290E-03 244 0.241E-01 0.922E-02
DAV: 5 -0.110853996276E+03 -0.39961E-03 -0.74911E-04 236 0.111E-01 0.590E-02
DAV: 6 -0.110854060982E+03 -0.64706E-04 -0.20718E-04 248 0.539E-02 0.361E-02
DAV: 7 -0.110854122650E+03 -0.61668E-04 -0.43593E-05 248 0.275E-02 0.168E-02
DAV: 8 -0.110854197531E+03 -0.74882E-04 -0.12258E-05 188 0.136E-02 0.995E-03
DAV: 9 -0.110854268867E+03 -0.71336E-04 -0.57563E-06 216 0.105E-02 0.426E-03
DAV: 10 -0.110854311457E+03 -0.42590E-04 -0.29152E-06 224 0.688E-03 0.239E-03
DAV: 11 -0.110854352698E+03 -0.41241E-04 -0.12978E-06 196 0.476E-03 0.208E-03
DAV: 12 -0.110854407519E+03 -0.54821E-04 -0.20306E-06 212 0.540E-03 0.131E-03
DAV: 13 -0.110854440710E+03 -0.33191E-04 -0.15578E-06 196 0.392E-03 0.895E-04
DAV: 14 -0.110854454241E+03 -0.13531E-04 -0.55918E-07 224 0.219E-03 0.651E-04
DAV: 15 -0.110854472496E+03 -0.18255E-04 -0.68553E-07 188 0.192E-03 0.498E-04
DAV: 16 -0.110854480596E+03 -0.81002E-05 -0.31362E-07 216 0.131E-03
25 F= -.11085448E+03 E0= -.11085845E+03 d E =-.319583E-01 mag= 2.0000
curvature: -1.76 expect dE=-0.114E+00 dE for cont linesearch -0.331E-03
trial: gam= 0.88208 g(F)= 0.646E-01 g(S)= 0.000E+00 ort = 0.702E-02 (trialstep = 0.317E+00)
search vector abs. value= 0.281E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110868001831E+03 -0.13529E-01 -0.20095E+00 208 0.552E+00 0.368E-01
DAV: 2 -0.110871051461E+03 -0.30496E-02 -0.46314E-02 240 0.735E-01 0.209E-01
DAV: 3 -0.110871050853E+03 0.60828E-06 -0.15255E-03 236 0.156E-01 0.131E-01
DAV: 4 -0.110871140172E+03 -0.89320E-04 -0.69280E-04 244 0.104E-01 0.578E-02
DAV: 5 -0.110871332649E+03 -0.19248E-03 -0.21204E-04 248 0.554E-02 0.563E-02
DAV: 6 -0.110871356188E+03 -0.23539E-04 -0.72088E-05 224 0.286E-02 0.159E-02
DAV: 7 -0.110871377482E+03 -0.21294E-04 -0.13493E-05 224 0.158E-02 0.119E-02
DAV: 8 -0.110871406812E+03 -0.29330E-04 -0.74385E-06 184 0.107E-02 0.512E-03
DAV: 9 -0.110871422799E+03 -0.15987E-04 -0.17588E-06 224 0.560E-03 0.281E-03
DAV: 10 -0.110871440561E+03 -0.17763E-04 -0.91638E-07 208 0.355E-03 0.121E-03
DAV: 11 -0.110871451968E+03 -0.11407E-04 -0.34815E-07 224 0.210E-03 0.729E-04
DAV: 12 -0.110871461125E+03 -0.91566E-05 -0.17793E-07 200 0.128E-03
26 F= -.11087146E+03 E0= -.11087543E+03 d E =-.169805E-01 mag= 2.0000
trial-energy change: -0.016981 1 .order -0.017048 -0.022470 -0.011625
step: 0.6869(harm= 0.6573) dis= 0.03036 next Energy= -110.878129 (dE=-0.236E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110873077336E+03 -0.16254E-02 -0.27285E+00 208 0.643E+00 0.425E-01
DAV: 2 -0.110877286617E+03 -0.42093E-02 -0.62681E-02 240 0.854E-01 0.242E-01
DAV: 3 -0.110877259475E+03 0.27142E-04 -0.20361E-03 240 0.180E-01 0.152E-01
DAV: 4 -0.110877350510E+03 -0.91035E-04 -0.93311E-04 244 0.121E-01 0.663E-02
DAV: 5 -0.110877607983E+03 -0.25747E-03 -0.27967E-04 248 0.638E-02 0.631E-02
DAV: 6 -0.110877640527E+03 -0.32544E-04 -0.92092E-05 216 0.322E-02 0.183E-02
DAV: 7 -0.110877668324E+03 -0.27797E-04 -0.17817E-05 232 0.180E-02 0.137E-02
DAV: 8 -0.110877709801E+03 -0.41477E-04 -0.96029E-06 184 0.121E-02 0.591E-03
DAV: 9 -0.110877733825E+03 -0.24023E-04 -0.24580E-06 208 0.650E-03 0.318E-03
DAV: 10 -0.110877760416E+03 -0.26591E-04 -0.12738E-06 216 0.411E-03 0.141E-03
DAV: 11 -0.110877778588E+03 -0.18172E-04 -0.50107E-07 208 0.248E-03 0.894E-04
DAV: 12 -0.110877793650E+03 -0.15063E-04 -0.29111E-07 216 0.159E-03 0.702E-04
DAV: 13 -0.110877816830E+03 -0.23180E-04 -0.40982E-07 204 0.170E-03 0.459E-04
DAV: 14 -0.110877834785E+03 -0.17955E-04 -0.37025E-07 208 0.154E-03 0.333E-04
DAV: 15 -0.110877847091E+03 -0.12307E-04 -0.25507E-07 208 0.131E-03 0.246E-04
DAV: 16 -0.110877856375E+03 -0.92833E-05 -0.18966E-07 200 0.976E-04
27 F= -.11087786E+03 E0= -.11088183E+03 d E =-.233758E-01 mag= 2.0000
curvature: -1.29 expect dE=-0.111E+00 dE for cont linesearch -0.219E-04
trial: gam= 1.51180 g(F)= 0.859E-01 g(S)= 0.000E+00 ort =-0.218E-02 (trialstep = 0.152E+00)
search vector abs. value= 0.721E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110886672342E+03 -0.88253E-02 -0.12611E+00 208 0.441E+00 0.262E-01
DAV: 2 -0.110888414549E+03 -0.17422E-02 -0.28505E-02 240 0.566E-01 0.153E-01
DAV: 3 -0.110888685700E+03 -0.27115E-03 -0.75736E-04 232 0.113E-01 0.937E-02
DAV: 4 -0.110888732153E+03 -0.46453E-04 -0.33722E-04 244 0.830E-02 0.376E-02
DAV: 5 -0.110888840083E+03 -0.10793E-03 -0.11410E-04 256 0.436E-02 0.245E-02
DAV: 6 -0.110888868953E+03 -0.28870E-04 -0.21803E-05 232 0.180E-02 0.114E-02
DAV: 7 -0.110888897958E+03 -0.29004E-04 -0.61452E-06 192 0.106E-02 0.664E-03
DAV: 8 -0.110888921534E+03 -0.23577E-04 -0.26638E-06 208 0.637E-03 0.299E-03
DAV: 9 -0.110888937035E+03 -0.15501E-04 -0.82342E-07 196 0.370E-03 0.159E-03
DAV: 10 -0.110888948598E+03 -0.11563E-04 -0.44536E-07 208 0.249E-03 0.847E-04
DAV: 11 -0.110888955313E+03 -0.67158E-05 -0.15866E-07 208 0.145E-03
28 F= -.11088896E+03 E0= -.11089292E+03 d E =-.110989E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.011099 1 .order -0.011126 -0.012585 -0.009667
step: 0.6093(harm= 0.6568) dis= 0.04251 next Energy= -110.904990 (dE=-0.271E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110884214401E+03 0.47342E-02 -0.11344E+01 208 0.132E+01 0.781E-01
DAV: 2 -0.110901687565E+03 -0.17473E-01 -0.25503E-01 236 0.169E+00 0.452E-01
DAV: 3 -0.110903414110E+03 -0.17265E-02 -0.67031E-03 232 0.333E-01 0.276E-01
DAV: 4 -0.110903394432E+03 0.19678E-04 -0.26962E-03 240 0.235E-01 0.105E-01
DAV: 5 -0.110904297395E+03 -0.90296E-03 -0.97080E-04 244 0.124E-01 0.779E-02
DAV: 6 -0.110904444461E+03 -0.14707E-03 -0.17034E-04 248 0.495E-02 0.327E-02
DAV: 7 -0.110904591775E+03 -0.14731E-03 -0.47304E-05 240 0.278E-02 0.204E-02
DAV: 8 -0.110904724805E+03 -0.13303E-03 -0.15210E-05 200 0.162E-02 0.814E-03
DAV: 9 -0.110904811666E+03 -0.86861E-04 -0.69604E-06 212 0.106E-02 0.419E-03
DAV: 10 -0.110904865812E+03 -0.54147E-04 -0.24209E-06 192 0.590E-03 0.249E-03
DAV: 11 -0.110904920404E+03 -0.54592E-04 -0.15043E-06 204 0.441E-03 0.195E-03
DAV: 12 -0.110904979081E+03 -0.58677E-04 -0.17518E-06 196 0.460E-03 0.123E-03
DAV: 13 -0.110905015259E+03 -0.36178E-04 -0.14053E-06 208 0.350E-03 0.952E-04
DAV: 14 -0.110905036008E+03 -0.20750E-04 -0.81956E-07 192 0.243E-03 0.712E-04
DAV: 15 -0.110905054023E+03 -0.18015E-04 -0.75997E-07 200 0.200E-03 0.403E-04
DAV: 16 -0.110905063849E+03 -0.98258E-05 -0.35558E-07 200 0.134E-03
29 F= -.11090506E+03 E0= -.11090901E+03 d E =-.272075E-01 mag= 2.0000
curvature: -2.84 expect dE=-0.327E+00 dE for cont linesearch -0.242E-03
trial: gam= 1.01476 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.784E-02 (trialstep = 0.201E+00)
search vector abs. value= 0.874E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110920068172E+03 -0.15014E-01 -0.26275E+00 208 0.643E+00 0.431E-01
DAV: 2 -0.110922488338E+03 -0.24202E-02 -0.60488E-02 256 0.853E-01 0.286E-01
DAV: 3 -0.110924138842E+03 -0.16505E-02 -0.25546E-03 240 0.202E-01 0.154E-01
DAV: 4 -0.110924402903E+03 -0.26406E-03 -0.80409E-04 244 0.115E-01 0.904E-02
DAV: 5 -0.110924438348E+03 -0.35445E-04 -0.57205E-04 228 0.835E-02 0.935E-02
DAV: 6 -0.110924617106E+03 -0.17876E-03 -0.21679E-04 236 0.540E-02 0.158E-02
DAV: 7 -0.110924703585E+03 -0.86479E-04 -0.26093E-05 224 0.197E-02 0.118E-02
DAV: 8 -0.110924757289E+03 -0.53704E-04 -0.48794E-06 192 0.948E-03 0.638E-03
DAV: 9 -0.110924807770E+03 -0.50481E-04 -0.28917E-06 200 0.700E-03 0.295E-03
DAV: 10 -0.110924834546E+03 -0.26776E-04 -0.14794E-06 216 0.470E-03 0.176E-03
DAV: 11 -0.110924851532E+03 -0.16986E-04 -0.46433E-07 208 0.247E-03 0.155E-03
DAV: 12 -0.110924877812E+03 -0.26280E-04 -0.75707E-07 208 0.294E-03 0.844E-04
DAV: 13 -0.110924890341E+03 -0.12529E-04 -0.44525E-07 216 0.207E-03 0.606E-04
DAV: 14 -0.110924902164E+03 -0.11823E-04 -0.38791E-07 208 0.171E-03 0.415E-04
DAV: 15 -0.110924912071E+03 -0.99070E-05 -0.46984E-07 192 0.167E-03
30 F= -.11092491E+03 E0= -.11092884E+03 d E =-.198482E-01 mag= 2.0000
trial-energy change: -0.019848 1 .order -0.019805 -0.024729 -0.014881
step: 0.4871(harm= 0.5053) dis= 0.03379 next Energy= -110.935604 (dE=-0.305E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110926109500E+03 -0.12073E-02 -0.53048E+00 208 0.913E+00 0.613E-01
DAV: 2 -0.110931809130E+03 -0.56996E-02 -0.12729E-01 252 0.121E+00 0.402E-01
DAV: 3 -0.110934583396E+03 -0.27743E-02 -0.51212E-03 240 0.285E-01 0.217E-01
DAV: 4 -0.110934983192E+03 -0.39980E-03 -0.15980E-03 244 0.162E-01 0.131E-01
DAV: 5 -0.110935037556E+03 -0.54363E-04 -0.11911E-03 228 0.119E-01 0.139E-01
DAV: 6 -0.110935372939E+03 -0.33538E-03 -0.44934E-04 236 0.781E-02 0.236E-02
DAV: 7 -0.110935528392E+03 -0.15545E-03 -0.58610E-05 248 0.288E-02 0.171E-02
DAV: 8 -0.110935616123E+03 -0.87732E-04 -0.88499E-06 192 0.130E-02 0.929E-03
DAV: 9 -0.110935701762E+03 -0.85639E-04 -0.57759E-06 200 0.992E-03 0.442E-03
DAV: 10 -0.110935747404E+03 -0.45641E-04 -0.28767E-06 216 0.663E-03 0.252E-03
DAV: 11 -0.110935776854E+03 -0.29450E-04 -0.90469E-07 208 0.346E-03 0.221E-03
DAV: 12 -0.110935823021E+03 -0.46167E-04 -0.15394E-06 208 0.426E-03 0.120E-03
DAV: 13 -0.110935844947E+03 -0.21926E-04 -0.90648E-07 224 0.297E-03 0.875E-04
DAV: 14 -0.110935865375E+03 -0.20428E-04 -0.74588E-07 192 0.240E-03 0.606E-04
DAV: 15 -0.110935882981E+03 -0.17606E-04 -0.94078E-07 200 0.237E-03 0.404E-04
DAV: 16 -0.110935888974E+03 -0.59933E-05 -0.30970E-07 224 0.141E-03
31 F= -.11093589E+03 E0= -.11093980E+03 d E =-.308251E-01 mag= 2.0000
curvature: -1.79 expect dE=-0.105E+00 dE for cont linesearch -0.142E-04
trial: gam= 0.61105 g(F)= 0.587E-01 g(S)= 0.000E+00 ort = 0.264E-02 (trialstep = 0.258E+00)
search vector abs. value= 0.388E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110947042909E+03 -0.11160E-01 -0.16194E+00 208 0.505E+00 0.308E-01
DAV: 2 -0.110948709843E+03 -0.16669E-02 -0.32784E-02 228 0.628E-01 0.177E-01
DAV: 3 -0.110949523730E+03 -0.81389E-03 -0.98587E-04 264 0.129E-01 0.107E-01
DAV: 4 -0.110949590592E+03 -0.66862E-04 -0.35372E-04 248 0.864E-02 0.450E-02
DAV: 5 -0.110949836473E+03 -0.24588E-03 -0.13782E-04 248 0.457E-02 0.190E-02
DAV: 6 -0.110949904236E+03 -0.67763E-04 -0.19921E-05 232 0.173E-02 0.109E-02
DAV: 7 -0.110949956481E+03 -0.52244E-04 -0.63412E-06 184 0.972E-03 0.908E-03
DAV: 8 -0.110949991875E+03 -0.35394E-04 -0.19255E-06 208 0.579E-03 0.419E-03
DAV: 9 -0.110950035741E+03 -0.43866E-04 -0.15636E-06 192 0.469E-03 0.292E-03
DAV: 10 -0.110950051827E+03 -0.16086E-04 -0.59264E-07 224 0.294E-03 0.117E-03
DAV: 11 -0.110950068080E+03 -0.16253E-04 -0.20438E-07 216 0.144E-03 0.716E-04
DAV: 12 -0.110950090804E+03 -0.22724E-04 -0.27195E-07 208 0.128E-03 0.448E-04
DAV: 13 -0.110950107072E+03 -0.16268E-04 -0.18972E-07 216 0.107E-03 0.330E-04
DAV: 14 -0.110950122623E+03 -0.15551E-04 -0.24896E-07 216 0.114E-03 0.217E-04
DAV: 15 -0.110950131957E+03 -0.93337E-05 -0.17108E-07 216 0.936E-04
32 F= -.11095013E+03 E0= -.11095404E+03 d E =-.142430E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.014243 1 .order -0.014236 -0.015589 -0.012884
step: 1.0336(harm= 1.4889) dis= 0.05081 next Energy= -110.980800 (dE=-0.449E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110948761815E+03 0.13608E-02 -0.14552E+01 208 0.151E+01 0.926E-01
DAV: 2 -0.110968373259E+03 -0.19611E-01 -0.29864E-01 240 0.188E+00 0.532E-01
DAV: 3 -0.110973179353E+03 -0.48061E-02 -0.78139E-03 256 0.368E-01 0.320E-01
DAV: 4 -0.110973288723E+03 -0.10937E-03 -0.30389E-03 240 0.245E-01 0.119E-01
DAV: 5 -0.110975228562E+03 -0.19398E-02 -0.10279E-03 248 0.128E-01 0.589E-02
DAV: 6 -0.110975571818E+03 -0.34326E-03 -0.13186E-04 236 0.421E-02 0.300E-02
DAV: 7 -0.110975876818E+03 -0.30500E-03 -0.40679E-05 220 0.239E-02 0.228E-02
DAV: 8 -0.110976070595E+03 -0.19378E-03 -0.15328E-05 224 0.148E-02 0.143E-02
DAV: 9 -0.110976263534E+03 -0.19294E-03 -0.87708E-06 172 0.129E-02 0.502E-03
DAV: 10 -0.110976355492E+03 -0.91958E-04 -0.36061E-06 208 0.659E-03 0.293E-03
DAV: 11 -0.110976432388E+03 -0.76896E-04 -0.12002E-06 184 0.359E-03 0.198E-03
DAV: 12 -0.110976557431E+03 -0.12504E-03 -0.24555E-06 188 0.387E-03 0.126E-03
DAV: 13 -0.110976632450E+03 -0.75020E-04 -0.14968E-06 208 0.312E-03 0.924E-04
DAV: 14 -0.110976696350E+03 -0.63900E-04 -0.14054E-06 204 0.300E-03 0.692E-04
DAV: 15 -0.110976736371E+03 -0.40021E-04 -0.10743E-06 216 0.243E-03 0.443E-04
DAV: 16 -0.110976755788E+03 -0.19417E-04 -0.40979E-07 208 0.151E-03 0.311E-04
DAV: 17 -0.110976774110E+03 -0.18322E-04 -0.32086E-07 208 0.116E-03 0.239E-04
DAV: 18 -0.110976787368E+03 -0.13257E-04 -0.21128E-07 200 0.928E-04 0.138E-04
DAV: 19 -0.110976792324E+03 -0.49565E-05 -0.68016E-08 216 0.563E-04
33 F= -.11097679E+03 E0= -.11098070E+03 d E =-.409033E-01 mag= 2.0000
curvature: -4.13 expect dE=-0.359E+00 dE for cont linesearch -0.386E-02
ZBRENT: increasing intervall
opt : 2.5841 next Energy= -110.958531 (dE=-0.226E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110837748441E+03 0.13904E+00 -0.57883E+01 208 0.301E+01 0.188E+00
DAV: 2 -0.110931722988E+03 -0.93975E-01 -0.12671E+00 240 0.383E+00 0.108E+00
DAV: 3 -0.110946064733E+03 -0.14342E-01 -0.32660E-02 256 0.742E-01 0.660E-01
DAV: 4 -0.110945128126E+03 0.93661E-03 -0.12533E-02 240 0.459E-01 0.252E-01
DAV: 5 -0.110951400792E+03 -0.62727E-02 -0.40913E-03 240 0.253E-01 0.121E-01
DAV: 6 -0.110952418816E+03 -0.10180E-02 -0.60820E-04 232 0.853E-02 0.780E-02
DAV: 7 -0.110953194404E+03 -0.77559E-03 -0.16495E-04 248 0.510E-02 0.414E-02
DAV: 8 -0.110954128697E+03 -0.93429E-03 -0.76919E-05 232 0.345E-02 0.221E-02
DAV: 9 -0.110954542235E+03 -0.41354E-03 -0.33000E-05 232 0.212E-02 0.888E-03
DAV: 10 -0.110954754868E+03 -0.21263E-03 -0.44970E-06 224 0.817E-03 0.508E-03
DAV: 11 -0.110955049057E+03 -0.29419E-03 -0.59271E-06 184 0.694E-03 0.364E-03
DAV: 12 -0.110955286797E+03 -0.23774E-03 -0.44550E-06 192 0.565E-03 0.301E-03
DAV: 13 -0.110955476757E+03 -0.18996E-03 -0.38444E-06 196 0.531E-03 0.230E-03
DAV: 14 -0.110955641752E+03 -0.16500E-03 -0.50101E-06 212 0.576E-03 0.139E-03
DAV: 15 -0.110955718973E+03 -0.77220E-04 -0.21628E-06 224 0.372E-03 0.112E-03
DAV: 16 -0.110955788473E+03 -0.69501E-04 -0.16573E-06 200 0.298E-03 0.615E-04
DAV: 17 -0.110955835167E+03 -0.46693E-04 -0.98579E-07 216 0.208E-03 0.498E-04
DAV: 18 -0.110955868129E+03 -0.32962E-04 -0.57085E-07 208 0.161E-03 0.266E-04
DAV: 19 -0.110955888962E+03 -0.20832E-04 -0.33800E-07 216 0.119E-03 0.192E-04
DAV: 20 -0.110955899695E+03 -0.10733E-04 -0.13872E-07 216 0.802E-04 0.120E-04
DAV: 21 -0.110955905287E+03 -0.55920E-05 -0.66894E-08 216 0.577E-04
34 F= -.11095591E+03 E0= -.11095981E+03 d E =-.200163E-01 mag= 2.0000
curvature: 19.55 expect dE= 0.106E+02 dE for cont linesearch 0.108E+00
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.4847 next Energy= -110.981087 (dE=-0.452E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110921074400E+03 0.34825E-01 -0.29063E+01 208 0.214E+01 0.132E+00
DAV: 2 -0.110967214623E+03 -0.46140E-01 -0.63417E-01 228 0.272E+00 0.776E-01
DAV: 3 -0.110975493123E+03 -0.82785E-02 -0.19708E-02 256 0.575E-01 0.488E-01
DAV: 4 -0.110975464398E+03 0.28725E-04 -0.93211E-03 256 0.399E-01 0.313E-01
DAV: 5 -0.110977498418E+03 -0.20340E-02 -0.39881E-03 240 0.225E-01 0.104E-01
DAV: 6 -0.110978719303E+03 -0.12209E-02 -0.97711E-04 236 0.120E-01 0.806E-02
DAV: 7 -0.110979280253E+03 -0.56095E-03 -0.21303E-04 228 0.530E-02 0.382E-02
DAV: 8 -0.110979800123E+03 -0.51987E-03 -0.41824E-05 236 0.250E-02 0.172E-02
DAV: 9 -0.110980230210E+03 -0.43009E-03 -0.21256E-05 216 0.165E-02 0.851E-03
DAV: 10 -0.110980449088E+03 -0.21888E-03 -0.52499E-06 200 0.858E-03 0.347E-03
DAV: 11 -0.110980582522E+03 -0.13343E-03 -0.20573E-06 172 0.446E-03 0.261E-03
DAV: 12 -0.110980808587E+03 -0.22607E-03 -0.55077E-06 180 0.598E-03 0.157E-03
DAV: 13 -0.110980931389E+03 -0.12280E-03 -0.38219E-06 204 0.476E-03 0.112E-03
DAV: 14 -0.110981025242E+03 -0.93853E-04 -0.31410E-06 184 0.442E-03 0.850E-04
DAV: 15 -0.110981068849E+03 -0.43607E-04 -0.15189E-06 216 0.285E-03 0.640E-04
DAV: 16 -0.110981089626E+03 -0.20777E-04 -0.52018E-07 208 0.172E-03 0.433E-04
DAV: 17 -0.110981115337E+03 -0.25712E-04 -0.55346E-07 188 0.165E-03 0.336E-04
DAV: 18 -0.110981126505E+03 -0.11168E-04 -0.21755E-07 208 0.101E-03 0.217E-04
DAV: 19 -0.110981136442E+03 -0.99370E-05 -0.14720E-07 192 0.877E-04
35 F= -.11098114E+03 E0= -.11098504E+03 d E =-.452475E-01 mag= 2.0000
curvature: -0.77 expect dE=-0.128E+00 dE for cont linesearch -0.246E-06
trial: gam= 2.66565 g(F)= 0.165E+00 g(S)= 0.000E+00 ort = 0.351E-03 (trialstep = 0.668E-01)
search vector abs. value= 0.293E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110989655430E+03 -0.85289E-02 -0.98144E-01 224 0.393E+00 0.244E-01
DAV: 2 -0.110990844221E+03 -0.11888E-02 -0.21183E-02 220 0.503E-01 0.134E-01
DAV: 3 -0.110991319662E+03 -0.47544E-03 -0.54197E-04 244 0.100E-01 0.839E-02
DAV: 4 -0.110991338265E+03 -0.18603E-04 -0.22365E-04 248 0.656E-02 0.406E-02
DAV: 5 -0.110991433236E+03 -0.94970E-04 -0.99005E-05 248 0.387E-02 0.225E-02
DAV: 6 -0.110991493276E+03 -0.60040E-04 -0.22374E-05 224 0.182E-02 0.118E-02
DAV: 7 -0.110991523627E+03 -0.30351E-04 -0.45754E-06 216 0.917E-03 0.637E-03
DAV: 8 -0.110991559367E+03 -0.35740E-04 -0.21228E-06 192 0.545E-03 0.311E-03
DAV: 9 -0.110991584316E+03 -0.24949E-04 -0.84597E-07 208 0.355E-03 0.159E-03
DAV: 10 -0.110991599179E+03 -0.14863E-04 -0.35805E-07 216 0.203E-03 0.700E-04
DAV: 11 -0.110991609630E+03 -0.10451E-04 -0.15293E-07 216 0.138E-03 0.538E-04
DAV: 12 -0.110991620189E+03 -0.10559E-04 -0.15910E-07 212 0.131E-03 0.346E-04
DAV: 13 -0.110991627522E+03 -0.73330E-05 -0.15558E-07 216 0.112E-03
36 F= -.11099163E+03 E0= -.11099553E+03 d E =-.104911E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.010491 1 .order -0.010498 -0.011110 -0.009886
step: 0.2673(harm= 0.6067) dis= 0.03720 next Energy= -111.031563 (dE=-0.504E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110998103968E+03 -0.64838E-02 -0.88291E+00 208 0.118E+01 0.732E-01
DAV: 2 -0.111010859565E+03 -0.12756E-01 -0.19056E-01 228 0.150E+00 0.398E-01
DAV: 3 -0.111013977995E+03 -0.31184E-02 -0.41787E-03 240 0.282E-01 0.246E-01
DAV: 4 -0.111014093147E+03 -0.11515E-03 -0.18719E-03 244 0.192E-01 0.112E-01
DAV: 5 -0.111015014657E+03 -0.92151E-03 -0.80175E-04 232 0.110E-01 0.581E-02
DAV: 6 -0.111015268536E+03 -0.25388E-03 -0.14559E-04 248 0.467E-02 0.324E-02
DAV: 7 -0.111015423519E+03 -0.15498E-03 -0.33307E-05 256 0.237E-02 0.183E-02
DAV: 8 -0.111015603984E+03 -0.18047E-03 -0.11209E-05 184 0.130E-02 0.832E-03
DAV: 9 -0.111015736196E+03 -0.13221E-03 -0.62637E-06 204 0.992E-03 0.414E-03
DAV: 10 -0.111015794844E+03 -0.58648E-04 -0.18394E-06 224 0.482E-03 0.222E-03
DAV: 11 -0.111015853400E+03 -0.58556E-04 -0.11229E-06 196 0.374E-03 0.165E-03
DAV: 12 -0.111015909767E+03 -0.56367E-04 -0.12908E-06 208 0.374E-03 0.109E-03
DAV: 13 -0.111015948994E+03 -0.39227E-04 -0.12186E-06 216 0.313E-03 0.108E-03
DAV: 14 -0.111015968992E+03 -0.19998E-04 -0.66925E-07 216 0.218E-03 0.546E-04
DAV: 15 -0.111015987897E+03 -0.18905E-04 -0.76980E-07 200 0.190E-03 0.351E-04
DAV: 16 -0.111015997409E+03 -0.95120E-05 -0.35194E-07 216 0.128E-03
37 F= -.11101600E+03 E0= -.11101989E+03 d E =-.348610E-01 mag= 2.0000
curvature: -3.23 expect dE=-0.233E+00 dE for cont linesearch -0.102E-01
ZBRENT: increasing intervall
opt : 0.6683 next Energy= -111.033750 (dE=-0.526E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110959658596E+03 0.56329E-01 -0.35247E+01 208 0.236E+01 0.147E+00
DAV: 2 -0.111018369413E+03 -0.58711E-01 -0.77937E-01 232 0.303E+00 0.790E-01
DAV: 3 -0.111027744257E+03 -0.93748E-02 -0.16510E-02 244 0.548E-01 0.481E-01
DAV: 4 -0.111027056785E+03 0.68747E-03 -0.66739E-03 232 0.370E-01 0.193E-01
DAV: 5 -0.111030990023E+03 -0.39332E-02 -0.26352E-03 240 0.204E-01 0.962E-02
DAV: 6 -0.111031651963E+03 -0.66194E-03 -0.28165E-04 248 0.682E-02 0.540E-02
DAV: 7 -0.111032100904E+03 -0.44894E-03 -0.10244E-04 264 0.416E-02 0.331E-02
DAV: 8 -0.111032593472E+03 -0.49257E-03 -0.43301E-05 236 0.238E-02 0.159E-02
DAV: 9 -0.111032902691E+03 -0.30922E-03 -0.17393E-05 240 0.172E-02 0.885E-03
DAV: 10 -0.111033058976E+03 -0.15629E-03 -0.48728E-06 192 0.791E-03 0.431E-03
DAV: 11 -0.111033210702E+03 -0.15173E-03 -0.31702E-06 196 0.634E-03 0.325E-03
DAV: 12 -0.111033376550E+03 -0.16585E-03 -0.43141E-06 196 0.699E-03 0.219E-03
DAV: 13 -0.111033493038E+03 -0.11649E-03 -0.46248E-06 200 0.620E-03 0.223E-03
DAV: 14 -0.111033549532E+03 -0.56494E-04 -0.24776E-06 232 0.437E-03 0.112E-03
DAV: 15 -0.111033587342E+03 -0.37810E-04 -0.15832E-06 200 0.301E-03 0.826E-04
DAV: 16 -0.111033620700E+03 -0.33358E-04 -0.13601E-06 200 0.243E-03 0.453E-04
DAV: 17 -0.111033640469E+03 -0.19769E-04 -0.68589E-07 200 0.174E-03 0.295E-04
DAV: 18 -0.111033655216E+03 -0.14747E-04 -0.43871E-07 192 0.131E-03 0.207E-04
DAV: 19 -0.111033664610E+03 -0.93936E-05 -0.23935E-07 200 0.998E-04
38 F= -.11103366E+03 E0= -.11103755E+03 d E =-.525282E-01 mag= 2.0000
curvature: -5.62 expect dE=-0.632E+00 dE for cont linesearch -0.131E-03
trial: gam= 0.73813 g(F)= 0.112E+00 g(S)= 0.000E+00 ort =-0.824E-02 (trialstep = 0.187E+00)
search vector abs. value= 0.169E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111041591102E+03 -0.79359E-02 -0.50125E+00 208 0.883E+00 0.526E-01
DAV: 2 -0.111048844042E+03 -0.72529E-02 -0.10731E-01 248 0.112E+00 0.290E-01
DAV: 3 -0.111050314364E+03 -0.14703E-02 -0.22452E-03 268 0.200E-01 0.179E-01
DAV: 4 -0.111050169334E+03 0.14503E-03 -0.14503E-03 264 0.168E-01 0.950E-02
DAV: 5 -0.111050887271E+03 -0.71794E-03 -0.51205E-04 248 0.898E-02 0.405E-02
DAV: 6 -0.111051007969E+03 -0.12070E-03 -0.84485E-05 248 0.352E-02 0.229E-02
DAV: 7 -0.111051057048E+03 -0.49080E-04 -0.21487E-05 208 0.158E-02 0.171E-02
DAV: 8 -0.111051144653E+03 -0.87605E-04 -0.82205E-06 184 0.119E-02 0.661E-03
DAV: 9 -0.111051209854E+03 -0.65201E-04 -0.33311E-06 200 0.724E-03 0.281E-03
DAV: 10 -0.111051242694E+03 -0.32839E-04 -0.12484E-06 224 0.445E-03 0.146E-03
DAV: 11 -0.111051266530E+03 -0.23837E-04 -0.46138E-07 208 0.249E-03 0.133E-03
DAV: 12 -0.111051287186E+03 -0.20655E-04 -0.40478E-07 216 0.205E-03 0.795E-04
DAV: 13 -0.111051308443E+03 -0.21258E-04 -0.42813E-07 228 0.184E-03 0.552E-04
DAV: 14 -0.111051325926E+03 -0.17482E-04 -0.45370E-07 212 0.171E-03 0.363E-04
DAV: 15 -0.111051334026E+03 -0.81003E-05 -0.23466E-07 224 0.116E-03
39 F= -.11105133E+03 E0= -.11105522E+03 d E =-.176694E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.017669 1 .order -0.017691 -0.019904 -0.015478
step: 0.7485(harm= 0.8417) dis= 0.08011 next Energy= -111.078426 (dE=-0.448E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110984735060E+03 0.66591E-01 -0.45026E+01 208 0.265E+01 0.158E+00
DAV: 2 -0.111062529551E+03 -0.77794E-01 -0.10100E+00 240 0.342E+00 0.882E-01
DAV: 3 -0.111071230608E+03 -0.87011E-02 -0.19314E-02 240 0.580E-01 0.537E-01
DAV: 4 -0.111070393008E+03 0.83760E-03 -0.95012E-03 240 0.435E-01 0.198E-01
DAV: 5 -0.111074554146E+03 -0.41611E-02 -0.32764E-03 236 0.228E-01 0.145E-01
DAV: 6 -0.111074880791E+03 -0.32664E-03 -0.53874E-04 244 0.860E-02 0.585E-02
DAV: 7 -0.111075301143E+03 -0.42035E-03 -0.11843E-04 232 0.413E-02 0.397E-02
DAV: 8 -0.111075805686E+03 -0.50454E-03 -0.76878E-05 224 0.327E-02 0.198E-02
DAV: 9 -0.111075989218E+03 -0.18353E-03 -0.13873E-05 208 0.156E-02 0.633E-03
DAV: 10 -0.111076159954E+03 -0.17074E-03 -0.79480E-06 168 0.107E-02 0.450E-03
DAV: 11 -0.111076256859E+03 -0.96905E-04 -0.23560E-06 216 0.617E-03 0.351E-03
DAV: 12 -0.111076400307E+03 -0.14345E-03 -0.40279E-06 196 0.642E-03 0.204E-03
DAV: 13 -0.111076509909E+03 -0.10960E-03 -0.39929E-06 216 0.568E-03 0.131E-03
DAV: 14 -0.111076569447E+03 -0.59537E-04 -0.20599E-06 216 0.400E-03 0.111E-03
DAV: 15 -0.111076618351E+03 -0.48904E-04 -0.20154E-06 208 0.333E-03 0.713E-04
DAV: 16 -0.111076646948E+03 -0.28597E-04 -0.97407E-07 216 0.226E-03 0.536E-04
DAV: 17 -0.111076666529E+03 -0.19581E-04 -0.60955E-07 208 0.168E-03 0.306E-04
DAV: 18 -0.111076679261E+03 -0.12732E-04 -0.34117E-07 208 0.125E-03 0.240E-04
DAV: 19 -0.111076688966E+03 -0.97045E-05 -0.22144E-07 208 0.945E-04
40 F= -.11107669E+03 E0= -.11108060E+03 d E =-.430244E-01 mag= 2.0000
curvature: -6.57 expect dE=-0.104E+01 dE for cont linesearch -0.174E-03
trial: gam= 1.14339 g(F)= 0.158E+00 g(S)= 0.000E+00 ort = 0.670E-02 (trialstep = 0.212E+00)
search vector abs. value= 0.239E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111086020100E+03 -0.93408E-02 -0.96187E+00 208 0.121E+01 0.720E-01
DAV: 2 -0.111100070906E+03 -0.14051E-01 -0.21063E-01 252 0.155E+00 0.425E-01
DAV: 3 -0.111102672879E+03 -0.26020E-02 -0.55637E-03 224 0.297E-01 0.258E-01
DAV: 4 -0.111102637713E+03 0.35166E-04 -0.20907E-03 252 0.198E-01 0.130E-01
DAV: 5 -0.111103600605E+03 -0.96289E-03 -0.11816E-03 232 0.125E-01 0.107E-01
DAV: 6 -0.111103850096E+03 -0.24949E-03 -0.34929E-04 240 0.693E-02 0.285E-02
DAV: 7 -0.111103927256E+03 -0.77160E-04 -0.61042E-05 228 0.264E-02 0.199E-02
DAV: 8 -0.111104013421E+03 -0.86165E-04 -0.13461E-05 196 0.159E-02 0.994E-03
DAV: 9 -0.111104088524E+03 -0.75103E-04 -0.62882E-06 184 0.102E-02 0.423E-03
DAV: 10 -0.111104138807E+03 -0.50284E-04 -0.24688E-06 200 0.609E-03 0.210E-03
DAV: 11 -0.111104170623E+03 -0.31815E-04 -0.77548E-07 204 0.320E-03 0.192E-03
DAV: 12 -0.111104206614E+03 -0.35991E-04 -0.67534E-07 196 0.271E-03 0.953E-04
DAV: 13 -0.111104232254E+03 -0.25640E-04 -0.37119E-07 232 0.176E-03 0.687E-04
DAV: 14 -0.111104270143E+03 -0.37889E-04 -0.79757E-07 208 0.225E-03 0.455E-04
DAV: 15 -0.111104283335E+03 -0.13192E-04 -0.31437E-07 232 0.145E-03 0.321E-04
DAV: 16 -0.111104296622E+03 -0.13288E-04 -0.26017E-07 208 0.122E-03 0.204E-04
DAV: 17 -0.111104304298E+03 -0.76752E-05 -0.14269E-07 216 0.818E-04
41 F= -.11110430E+03 E0= -.11110823E+03 d E =-.276153E-01 mag= 2.0000
trial-energy change: -0.027615 1 .order -0.027598 -0.035226 -0.019970
step: 0.4904(harm= 0.4904) dis= 0.06028 next Energy= -111.117358 (dE=-0.407E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111086442080E+03 0.17855E-01 -0.16482E+01 208 0.159E+01 0.945E-01
DAV: 2 -0.111111678325E+03 -0.25236E-01 -0.36482E-01 252 0.203E+00 0.548E-01
DAV: 3 -0.111115589727E+03 -0.39114E-02 -0.90394E-03 232 0.380E-01 0.334E-01
DAV: 4 -0.111115352948E+03 0.23678E-03 -0.34896E-03 252 0.257E-01 0.159E-01
DAV: 5 -0.111117042423E+03 -0.16895E-02 -0.17725E-03 232 0.155E-01 0.112E-01
DAV: 6 -0.111117433097E+03 -0.39067E-03 -0.45025E-04 248 0.790E-02 0.358E-02
DAV: 7 -0.111117547023E+03 -0.11393E-03 -0.85013E-05 232 0.304E-02 0.250E-02
DAV: 8 -0.111117692235E+03 -0.14521E-03 -0.22266E-05 204 0.197E-02 0.122E-02
DAV: 9 -0.111117805779E+03 -0.11354E-03 -0.88979E-06 180 0.123E-02 0.464E-03
DAV: 10 -0.111117876489E+03 -0.70710E-04 -0.36228E-06 208 0.736E-03 0.266E-03
DAV: 11 -0.111117924995E+03 -0.48506E-04 -0.10887E-06 180 0.379E-03 0.235E-03
DAV: 12 -0.111117981928E+03 -0.56933E-04 -0.11218E-06 200 0.343E-03 0.120E-03
DAV: 13 -0.111118020233E+03 -0.38305E-04 -0.61350E-07 208 0.226E-03 0.862E-04
DAV: 14 -0.111118075949E+03 -0.55717E-04 -0.13166E-06 208 0.292E-03 0.556E-04
DAV: 15 -0.111118094749E+03 -0.18799E-04 -0.48778E-07 232 0.184E-03 0.408E-04
DAV: 16 -0.111118114033E+03 -0.19284E-04 -0.41449E-07 208 0.156E-03 0.259E-04
DAV: 17 -0.111118125132E+03 -0.11100E-04 -0.22763E-07 216 0.105E-03 0.180E-04
DAV: 18 -0.111118132912E+03 -0.77801E-05 -0.12641E-07 200 0.792E-04
42 F= -.11111813E+03 E0= -.11112209E+03 d E =-.414439E-01 mag= 2.0000
curvature: -3.53 expect dE=-0.332E+00 dE for cont linesearch -0.387E-04
trial: gam= 0.66183 g(F)= 0.941E-01 g(S)= 0.000E+00 ort = 0.512E-02 (trialstep = 0.268E+00)
search vector abs. value= 0.115E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111124677251E+03 -0.65521E-02 -0.82791E+00 208 0.110E+01 0.658E-01
DAV: 2 -0.111137919324E+03 -0.13242E-01 -0.18227E-01 252 0.141E+00 0.353E-01
DAV: 3 -0.111140033655E+03 -0.21143E-02 -0.32830E-03 260 0.235E-01 0.217E-01
DAV: 4 -0.111139973400E+03 0.60255E-04 -0.15746E-03 248 0.173E-01 0.931E-02
DAV: 5 -0.111140830531E+03 -0.85713E-03 -0.61466E-04 224 0.959E-02 0.515E-02
DAV: 6 -0.111140917691E+03 -0.87160E-04 -0.10020E-04 240 0.366E-02 0.246E-02
DAV: 7 -0.111140918154E+03 -0.46244E-06 -0.28619E-05 224 0.177E-02
43 F= -.11114092E+03 E0= -.11114490E+03 d E =-.227852E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.022785 1 .order -0.022947 -0.026125 -0.019770
step: 1.0719(harm= 1.1016) dis= 0.08846 next Energy= -111.171828 (dE=-0.537E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111006949172E+03 0.13397E+00 -0.74378E+01 208 0.330E+01 0.200E+00
DAV: 2 -0.111157051575E+03 -0.15010E+00 -0.18017E+00 252 0.441E+00 0.111E+00
DAV: 3 -0.111166226721E+03 -0.91751E-02 -0.37285E-02 240 0.758E-01 0.673E-01
DAV: 4 -0.111165716934E+03 0.50979E-03 -0.11733E-02 220 0.473E-01 0.303E-01
DAV: 5 -0.111169746216E+03 -0.40293E-02 -0.52754E-03 236 0.287E-01 0.162E-01
DAV: 6 -0.111170067319E+03 -0.32110E-03 -0.12111E-03 220 0.123E-01 0.758E-02
DAV: 7 -0.111170371357E+03 -0.30404E-03 -0.14270E-04 256 0.517E-02 0.457E-02
DAV: 8 -0.111170708359E+03 -0.33700E-03 -0.10933E-04 236 0.400E-02 0.192E-02
DAV: 9 -0.111170836415E+03 -0.12806E-03 -0.22272E-05 232 0.195E-02 0.697E-03
DAV: 10 -0.111170947163E+03 -0.11075E-03 -0.76317E-06 208 0.104E-02 0.413E-03
DAV: 11 -0.111171024926E+03 -0.77764E-04 -0.24919E-06 224 0.565E-03 0.320E-03
DAV: 12 -0.111171125065E+03 -0.10014E-03 -0.31074E-06 196 0.552E-03 0.189E-03
DAV: 13 -0.111171216659E+03 -0.91594E-04 -0.33109E-06 216 0.499E-03 0.128E-03
DAV: 14 -0.111171269737E+03 -0.53078E-04 -0.18859E-06 216 0.370E-03 0.103E-03
DAV: 15 -0.111171305831E+03 -0.36094E-04 -0.13494E-06 216 0.289E-03 0.751E-04
DAV: 16 -0.111171332856E+03 -0.27026E-04 -0.93216E-07 208 0.230E-03 0.532E-04
DAV: 17 -0.111171347510E+03 -0.14654E-04 -0.43978E-07 224 0.154E-03 0.339E-04
DAV: 18 -0.111171358982E+03 -0.11472E-04 -0.32753E-07 204 0.128E-03 0.240E-04
DAV: 19 -0.111171364970E+03 -0.59882E-05 -0.13638E-07 224 0.835E-04
44 F= -.11117136E+03 E0= -.11117537E+03 d E =-.532321E-01 mag= 2.0000
curvature: -6.47 expect dE=-0.101E+01 dE for cont linesearch -0.841E-06
trial: gam= 1.67599 g(F)= 0.157E+00 g(S)= 0.000E+00 ort = 0.386E-03 (trialstep = 0.146E+00)
search vector abs. value= 0.338E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111176180754E+03 -0.48218E-02 -0.76574E+00 216 0.106E+01 0.635E-01
DAV: 2 -0.111189122907E+03 -0.12942E-01 -0.17133E-01 252 0.136E+00 0.331E-01
DAV: 3 -0.111190888282E+03 -0.17654E-02 -0.27625E-03 260 0.212E-01 0.203E-01
DAV: 4 -0.111190812489E+03 0.75793E-04 -0.12062E-03 260 0.154E-01 0.796E-02
DAV: 5 -0.111191400225E+03 -0.58774E-03 -0.51053E-04 252 0.874E-02 0.332E-02
DAV: 6 -0.111191484539E+03 -0.84314E-04 -0.46684E-05 268 0.293E-02 0.204E-02
DAV: 7 -0.111191524856E+03 -0.40317E-04 -0.18138E-05 200 0.158E-02 0.147E-02
DAV: 8 -0.111191563686E+03 -0.38829E-04 -0.60491E-06 216 0.105E-02 0.572E-03
DAV: 9 -0.111191599405E+03 -0.35720E-04 -0.28076E-06 192 0.677E-03 0.280E-03
DAV: 10 -0.111191624014E+03 -0.24608E-04 -0.15036E-06 212 0.497E-03 0.179E-03
DAV: 11 -0.111191639605E+03 -0.15591E-04 -0.53050E-07 216 0.277E-03 0.121E-03
DAV: 12 -0.111191663012E+03 -0.23407E-04 -0.55408E-07 204 0.272E-03 0.751E-04
DAV: 13 -0.111191682496E+03 -0.19484E-04 -0.62490E-07 220 0.257E-03 0.517E-04
DAV: 14 -0.111191692318E+03 -0.98220E-05 -0.33867E-07 216 0.173E-03
45 F= -.11119169E+03 E0= -.11119570E+03 d E =-.203273E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.020327 1 .order -0.020333 -0.022897 -0.017769
step: 0.5820(harm= 0.6497) dis= 0.07889 next Energy= -111.222480 (dE=-0.511E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111068420279E+03 0.12326E+00 -0.68753E+01 224 0.316E+01 0.194E+00
DAV: 2 -0.111210457990E+03 -0.14204E+00 -0.16958E+00 232 0.424E+00 0.106E+00
DAV: 3 -0.111216100046E+03 -0.56421E-02 -0.34987E-02 264 0.740E-01 0.650E-01
DAV: 4 -0.111215733755E+03 0.36629E-03 -0.11833E-02 244 0.469E-01 0.323E-01
DAV: 5 -0.111219198431E+03 -0.34647E-02 -0.52197E-03 240 0.298E-01 0.139E-01
DAV: 6 -0.111219797651E+03 -0.59922E-03 -0.15256E-03 224 0.143E-01 0.894E-02
DAV: 7 -0.111220079711E+03 -0.28206E-03 -0.18090E-04 248 0.554E-02 0.447E-02
DAV: 8 -0.111220362865E+03 -0.28315E-03 -0.82693E-05 220 0.355E-02 0.216E-02
DAV: 9 -0.111220569170E+03 -0.20630E-03 -0.25622E-05 224 0.219E-02 0.805E-03
DAV: 10 -0.111220680929E+03 -0.11176E-03 -0.84722E-06 200 0.120E-02 0.474E-03
DAV: 11 -0.111220784363E+03 -0.10343E-03 -0.34005E-06 184 0.770E-03 0.361E-03
DAV: 12 -0.111220927643E+03 -0.14328E-03 -0.47572E-06 196 0.877E-03 0.222E-03
DAV: 13 -0.111221018878E+03 -0.91234E-04 -0.43794E-06 212 0.699E-03 0.150E-03
DAV: 14 -0.111221072523E+03 -0.53645E-04 -0.23683E-06 216 0.477E-03 0.109E-03
DAV: 15 -0.111221105766E+03 -0.33244E-04 -0.16187E-06 224 0.330E-03 0.802E-04
DAV: 16 -0.111221131522E+03 -0.25755E-04 -0.11669E-06 196 0.256E-03 0.503E-04
DAV: 17 -0.111221146624E+03 -0.15102E-04 -0.59676E-07 216 0.175E-03 0.326E-04
DAV: 18 -0.111221158117E+03 -0.11493E-04 -0.41009E-07 208 0.138E-03 0.216E-04
DAV: 19 -0.111221164924E+03 -0.68062E-05 -0.22883E-07 224 0.103E-03
46 F= -.11122116E+03 E0= -.11122517E+03 d E =-.498000E-01 mag= 2.0000
curvature: -6.85 expect dE=-0.627E+00 dE for cont linesearch -0.291E-03
trial: gam= 0.31503 g(F)= 0.916E-01 g(S)= 0.000E+00 ort = 0.120E-01 (trialstep = 0.233E+00)
search vector abs. value= 0.435E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111235710533E+03 -0.14552E-01 -0.25279E+00 208 0.622E+00 0.374E-01
DAV: 2 -0.111239371709E+03 -0.36612E-02 -0.57355E-02 268 0.810E-01 0.219E-01
DAV: 3 -0.111240190660E+03 -0.81895E-03 -0.14273E-03 248 0.163E-01 0.129E-01
DAV: 4 -0.111240351338E+03 -0.16068E-03 -0.61238E-04 260 0.106E-01 0.622E-02
DAV: 5 -0.111240513591E+03 -0.16225E-03 -0.29313E-04 256 0.666E-02 0.390E-02
DAV: 6 -0.111240596957E+03 -0.83366E-04 -0.61236E-05 248 0.299E-02 0.139E-02
DAV: 7 -0.111240653265E+03 -0.56309E-04 -0.10760E-05 212 0.129E-02 0.105E-02
DAV: 8 -0.111240691860E+03 -0.38595E-04 -0.68222E-06 216 0.106E-02 0.516E-03
DAV: 9 -0.111240713571E+03 -0.21710E-04 -0.19244E-06 208 0.548E-03 0.251E-03
DAV: 10 -0.111240727403E+03 -0.13833E-04 -0.58094E-07 224 0.294E-03 0.151E-03
DAV: 11 -0.111240741424E+03 -0.14020E-04 -0.38176E-07 212 0.223E-03 0.103E-03
DAV: 12 -0.111240757906E+03 -0.16482E-04 -0.37041E-07 216 0.197E-03 0.648E-04
DAV: 13 -0.111240767219E+03 -0.93130E-05 -0.18266E-07 224 0.141E-03
47 F= -.11124077E+03 E0= -.11124478E+03 d E =-.196023E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.019602 1 .order -0.019599 -0.022199 -0.016998
step: 0.9312(harm= 0.9938) dis= 0.03821 next Energy= -111.268544 (dE=-0.474E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111221169389E+03 0.19589E-01 -0.22732E+01 224 0.187E+01 0.114E+00
DAV: 2 -0.111259318521E+03 -0.38149E-01 -0.53721E-01 256 0.247E+00 0.660E-01
DAV: 3 -0.111265005267E+03 -0.56867E-02 -0.12321E-02 248 0.482E-01 0.393E-01
DAV: 4 -0.111265078099E+03 -0.72832E-04 -0.68097E-03 256 0.338E-01 0.201E-01
DAV: 5 -0.111266765776E+03 -0.16877E-02 -0.26607E-03 240 0.198E-01 0.114E-01
DAV: 6 -0.111267381022E+03 -0.61525E-03 -0.58609E-04 256 0.921E-02 0.394E-02
DAV: 7 -0.111267696994E+03 -0.31597E-03 -0.90551E-05 232 0.353E-02 0.315E-02
DAV: 8 -0.111267894933E+03 -0.19794E-03 -0.44229E-05 248 0.262E-02 0.148E-02
DAV: 9 -0.111268032587E+03 -0.13765E-03 -0.94496E-06 200 0.123E-02 0.661E-03
DAV: 10 -0.111268110457E+03 -0.77870E-04 -0.33258E-06 216 0.719E-03 0.400E-03
DAV: 11 -0.111268188195E+03 -0.77738E-04 -0.25371E-06 184 0.597E-03 0.273E-03
DAV: 12 -0.111268264808E+03 -0.76614E-04 -0.23493E-06 208 0.495E-03 0.190E-03
DAV: 13 -0.111268341454E+03 -0.76646E-04 -0.25604E-06 216 0.487E-03 0.132E-03
DAV: 14 -0.111268398050E+03 -0.56596E-04 -0.29677E-06 224 0.472E-03 0.707E-04
DAV: 15 -0.111268422427E+03 -0.24377E-04 -0.11809E-06 224 0.288E-03 0.527E-04
DAV: 16 -0.111268437579E+03 -0.15152E-04 -0.58781E-07 208 0.177E-03 0.372E-04
DAV: 17 -0.111268449896E+03 -0.12317E-04 -0.41015E-07 224 0.136E-03 0.216E-04
DAV: 18 -0.111268458070E+03 -0.81732E-05 -0.25878E-07 208 0.108E-03
48 F= -.11126846E+03 E0= -.11127247E+03 d E =-.472931E-01 mag= 2.0000
curvature: -2.25 expect dE=-0.299E+00 dE for cont linesearch -0.201E-03
trial: gam= 1.44144 g(F)= 0.133E+00 g(S)= 0.000E+00 ort = 0.623E-02 (trialstep = 0.154E+00)
search vector abs. value= 0.105E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111282435259E+03 -0.13985E-01 -0.29666E+00 212 0.676E+00 0.467E-01
DAV: 2 -0.111284377848E+03 -0.19426E-02 -0.71110E-02 244 0.913E-01 0.307E-01
DAV: 3 -0.111286996015E+03 -0.26182E-02 -0.31365E-03 232 0.216E-01 0.141E-01
DAV: 4 -0.111287643599E+03 -0.64758E-03 -0.97574E-04 260 0.116E-01 0.987E-02
DAV: 5 -0.111287835094E+03 -0.19150E-03 -0.49754E-04 240 0.827E-02 0.703E-02
DAV: 6 -0.111287998507E+03 -0.16341E-03 -0.15691E-04 264 0.491E-02 0.151E-02
DAV: 7 -0.111288101852E+03 -0.10335E-03 -0.31683E-05 224 0.210E-02 0.129E-02
DAV: 8 -0.111288190248E+03 -0.88396E-04 -0.49452E-06 204 0.895E-03 0.564E-03
DAV: 9 -0.111288260437E+03 -0.70189E-04 -0.29016E-06 188 0.649E-03 0.249E-03
DAV: 10 -0.111288290275E+03 -0.29838E-04 -0.78485E-07 224 0.331E-03 0.135E-03
DAV: 11 -0.111288319130E+03 -0.28855E-04 -0.43750E-07 200 0.233E-03 0.117E-03
DAV: 12 -0.111288354162E+03 -0.35032E-04 -0.54812E-07 212 0.237E-03 0.686E-04
DAV: 13 -0.111288372705E+03 -0.18543E-04 -0.30377E-07 224 0.170E-03 0.498E-04
DAV: 14 -0.111288393550E+03 -0.20846E-04 -0.41518E-07 212 0.172E-03 0.351E-04
DAV: 15 -0.111288402613E+03 -0.90624E-05 -0.22796E-07 224 0.127E-03
49 F= -.11128840E+03 E0= -.11129238E+03 d E =-.199445E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.019945 1 .order -0.019963 -0.021789 -0.018137
step: 0.6145(harm= 0.9165) dis= 0.04014 next Energy= -111.333456 (dE=-0.650E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111269962088E+03 0.18431E-01 -0.26716E+01 212 0.203E+01 0.137E+00
DAV: 2 -0.111304665820E+03 -0.34704E-01 -0.67653E-01 252 0.274E+00 0.778E-01
DAV: 3 -0.111319222181E+03 -0.14556E-01 -0.21395E-02 248 0.585E-01 0.407E-01
DAV: 4 -0.111321972519E+03 -0.27503E-02 -0.14671E-02 240 0.348E-01 0.296E-01
DAV: 5 -0.111323225308E+03 -0.12528E-02 -0.99588E-03 240 0.223E-01 0.189E-01
DAV: 6 -0.111324230234E+03 -0.10049E-02 -0.11801E-03 244 0.135E-01 0.489E-02
DAV: 7 -0.111324765722E+03 -0.53549E-03 -0.25821E-04 232 0.591E-02 0.414E-02
DAV: 8 -0.111325175387E+03 -0.40966E-03 -0.44397E-05 216 0.258E-02 0.171E-02
DAV: 9 -0.111325536224E+03 -0.36084E-03 -0.18070E-05 200 0.162E-02 0.722E-03
DAV: 10 -0.111325689373E+03 -0.15315E-03 -0.45203E-06 216 0.868E-03 0.384E-03
DAV: 11 -0.111325840197E+03 -0.15082E-03 -0.30457E-06 160 0.614E-03 0.371E-03
DAV: 12 -0.111325996446E+03 -0.15625E-03 -0.32280E-06 196 0.595E-03 0.204E-03
DAV: 13 -0.111326122005E+03 -0.12556E-03 -0.32961E-06 196 0.558E-03 0.155E-03
DAV: 14 -0.111326219641E+03 -0.97636E-04 -0.29643E-06 212 0.498E-03 0.954E-04
DAV: 15 -0.111326261333E+03 -0.41692E-04 -0.15917E-06 224 0.337E-03 0.629E-04
DAV: 16 -0.111326287599E+03 -0.26266E-04 -0.10120E-06 200 0.240E-03 0.440E-04
DAV: 17 -0.111326300529E+03 -0.12931E-04 -0.49409E-07 232 0.159E-03 0.326E-04
DAV: 18 -0.111326310160E+03 -0.96304E-05 -0.29760E-07 208 0.116E-03
50 F= -.11132631E+03 E0= -.11133022E+03 d E =-.578521E-01 mag= 2.0000
curvature: -2.87 expect dE=-0.248E+00 dE for cont linesearch -0.592E-02
ZBRENT: increasing intervall
opt : 1.5362 next Energy= -111.303401 (dE=-0.349E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111041512575E+03 0.28479E+00 -0.10642E+02 220 0.405E+01 0.271E+00
DAV: 2 -0.111276842893E+03 -0.23533E+00 -0.28968E+00 240 0.568E+00 0.136E+00
DAV: 3 -0.111289070367E+03 -0.12227E-01 -0.75170E-02 272 0.110E+00 0.811E-01
DAV: 4 -0.111288942613E+03 0.12775E-03 -0.28132E-02 236 0.725E-01 0.411E-01
DAV: 5 -0.111296394478E+03 -0.74519E-02 -0.81014E-03 248 0.371E-01 0.176E-01
DAV: 6 -0.111299134312E+03 -0.27398E-02 -0.45585E-03 240 0.200E-01 0.140E-01
DAV: 7 -0.111300203163E+03 -0.10689E-02 -0.74104E-04 248 0.848E-02 0.572E-02
DAV: 8 -0.111301307593E+03 -0.11044E-02 -0.15946E-04 224 0.504E-02 0.320E-02
DAV: 9 -0.111302189895E+03 -0.88230E-03 -0.55681E-05 224 0.241E-02 0.330E-02
DAV: 10 -0.111302637879E+03 -0.44798E-03 -0.27177E-05 208 0.188E-02 0.843E-03
DAV: 11 -0.111303069882E+03 -0.43200E-03 -0.11594E-05 168 0.127E-02 0.604E-03
DAV: 12 -0.111303564520E+03 -0.49464E-03 -0.13420E-05 192 0.116E-02 0.524E-03
DAV: 13 -0.111303946686E+03 -0.38217E-03 -0.12096E-05 180 0.117E-02 0.293E-03
DAV: 14 -0.111304190642E+03 -0.24396E-03 -0.12489E-05 212 0.963E-03 0.204E-03
DAV: 15 -0.111304294856E+03 -0.10421E-03 -0.29551E-06 200 0.510E-03 0.130E-03
DAV: 16 -0.111304342943E+03 -0.48088E-04 -0.12288E-06 208 0.310E-03 0.975E-04
DAV: 17 -0.111304386357E+03 -0.43414E-04 -0.10958E-06 200 0.262E-03 0.591E-04
DAV: 18 -0.111304411071E+03 -0.24714E-04 -0.71963E-07 208 0.188E-03 0.428E-04
DAV: 19 -0.111304425895E+03 -0.14824E-04 -0.39436E-07 192 0.148E-03 0.245E-04
DAV: 20 -0.111304435886E+03 -0.99912E-05 -0.26423E-07 208 0.110E-03
51 F= -.11130444E+03 E0= -.11130830E+03 d E =-.359778E-01 mag= 2.0000
curvature: 11.11 expect dE= 0.657E+01 dE for cont linesearch 0.952E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9178 next Energy= -111.333378 (dE=-0.649E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111224326245E+03 0.80100E-01 -0.48062E+01 224 0.272E+01 0.177E+00
DAV: 2 -0.111318099730E+03 -0.93773E-01 -0.12567E+00 248 0.375E+00 0.922E-01
DAV: 3 -0.111325815631E+03 -0.77159E-02 -0.32338E-02 264 0.764E-01 0.518E-01
DAV: 4 -0.111325722075E+03 0.93556E-04 -0.13284E-02 248 0.463E-01 0.237E-01
DAV: 5 -0.111329089937E+03 -0.33679E-02 -0.54735E-03 264 0.266E-01 0.166E-01
DAV: 6 -0.111329447554E+03 -0.35762E-03 -0.24988E-03 244 0.125E-01 0.886E-02
DAV: 7 -0.111330624450E+03 -0.11769E-02 -0.25260E-04 240 0.547E-02 0.573E-02
DAV: 8 -0.111331603367E+03 -0.97892E-03 -0.16768E-04 232 0.394E-02 0.413E-02
DAV: 9 -0.111331965802E+03 -0.36244E-03 -0.31149E-05 208 0.225E-02 0.128E-02
DAV: 10 -0.111332350005E+03 -0.38420E-03 -0.16121E-05 184 0.151E-02 0.554E-03
DAV: 11 -0.111332576188E+03 -0.22618E-03 -0.54763E-06 200 0.860E-03 0.428E-03
DAV: 12 -0.111332879871E+03 -0.30368E-03 -0.75282E-06 176 0.869E-03 0.277E-03
DAV: 13 -0.111333176996E+03 -0.29712E-03 -0.13884E-05 224 0.100E-02 0.176E-03
DAV: 14 -0.111333297962E+03 -0.12097E-03 -0.40603E-06 216 0.576E-03 0.117E-03
DAV: 15 -0.111333375354E+03 -0.77392E-04 -0.27169E-06 216 0.386E-03 0.954E-04
DAV: 16 -0.111333408836E+03 -0.33482E-04 -0.91684E-07 224 0.226E-03 0.590E-04
DAV: 17 -0.111333435172E+03 -0.26335E-04 -0.74787E-07 216 0.179E-03 0.365E-04
DAV: 18 -0.111333449443E+03 -0.14271E-04 -0.45527E-07 216 0.136E-03 0.215E-04
DAV: 19 -0.111333455967E+03 -0.65246E-05 -0.17813E-07 216 0.916E-04
52 F= -.11133346E+03 E0= -.11133734E+03 d E =-.649979E-01 mag= 2.0000
curvature: -0.82 expect dE=-0.145E+00 dE for cont linesearch -0.319E-06
trial: gam= 1.43924 g(F)= 0.176E+00 g(S)= 0.000E+00 ort = 0.638E-03 (trialstep = 0.137E+00)
search vector abs. value= 0.236E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111344900404E+03 -0.11451E-01 -0.52965E+00 216 0.905E+00 0.570E-01
DAV: 2 -0.111349803809E+03 -0.49034E-02 -0.12992E-01 252 0.119E+00 0.363E-01
DAV: 3 -0.111354058166E+03 -0.42544E-02 -0.43508E-03 240 0.258E-01 0.179E-01
DAV: 4 -0.111354905821E+03 -0.84766E-03 -0.18649E-03 256 0.136E-01 0.111E-01
DAV: 5 -0.111355216654E+03 -0.31083E-03 -0.17963E-03 236 0.102E-01 0.109E-01
DAV: 6 -0.111355444659E+03 -0.22801E-03 -0.29642E-04 256 0.627E-02 0.203E-02
DAV: 7 -0.111355590196E+03 -0.14554E-03 -0.53086E-05 248 0.268E-02 0.181E-02
DAV: 8 -0.111355690311E+03 -0.10011E-03 -0.56658E-06 192 0.108E-02 0.877E-03
DAV: 9 -0.111355800572E+03 -0.11026E-03 -0.52981E-06 208 0.887E-03 0.397E-03
DAV: 10 -0.111355852164E+03 -0.51591E-04 -0.15076E-06 208 0.444E-03 0.190E-03
DAV: 11 -0.111355880323E+03 -0.28159E-04 -0.62224E-07 224 0.252E-03 0.163E-03
DAV: 12 -0.111355921710E+03 -0.41387E-04 -0.73270E-07 208 0.235E-03 0.938E-04
DAV: 13 -0.111355958009E+03 -0.36300E-04 -0.80062E-07 208 0.218E-03 0.547E-04
DAV: 14 -0.111355979754E+03 -0.21745E-04 -0.56517E-07 212 0.178E-03 0.389E-04
DAV: 15 -0.111355990551E+03 -0.10797E-04 -0.30346E-07 216 0.125E-03 0.271E-04
DAV: 16 -0.111355999069E+03 -0.85178E-05 -0.24599E-07 208 0.103E-03
53 F= -.11135600E+03 E0= -.11135987E+03 d E =-.225431E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.022543 1 .order -0.022542 -0.024195 -0.020889
step: 0.5472(harm= 1.0012) dis= 0.06049 next Energy= -111.421995 (dE=-0.885E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111294235114E+03 0.61755E-01 -0.47524E+01 212 0.271E+01 0.167E+00
DAV: 2 -0.111375952806E+03 -0.81718E-01 -0.11784E+00 236 0.367E+00 0.860E-01
DAV: 3 -0.111392720866E+03 -0.16768E-01 -0.37969E-02 248 0.687E-01 0.573E-01
DAV: 4 -0.111395422316E+03 -0.27014E-02 -0.24889E-02 232 0.455E-01 0.420E-01
DAV: 5 -0.111398178015E+03 -0.27557E-02 -0.47713E-03 264 0.292E-01 0.201E-01
DAV: 6 -0.111400307850E+03 -0.21298E-02 -0.20720E-03 228 0.162E-01 0.846E-02
DAV: 7 -0.111400977024E+03 -0.66917E-03 -0.28534E-04 240 0.681E-02 0.450E-02
DAV: 8 -0.111401586512E+03 -0.60949E-03 -0.55810E-05 216 0.268E-02 0.253E-02
DAV: 9 -0.111402030148E+03 -0.44364E-03 -0.21510E-05 224 0.178E-02 0.160E-02
DAV: 10 -0.111402356824E+03 -0.32668E-03 -0.13888E-05 192 0.140E-02 0.551E-03
DAV: 11 -0.111402498445E+03 -0.14162E-03 -0.44906E-06 200 0.740E-03 0.403E-03
DAV: 12 -0.111402678061E+03 -0.17962E-03 -0.38128E-06 176 0.538E-03 0.354E-03
DAV: 13 -0.111402909909E+03 -0.23185E-03 -0.10469E-05 196 0.767E-03 0.183E-03
DAV: 14 -0.111402981314E+03 -0.71405E-04 -0.25734E-06 216 0.438E-03 0.106E-03
DAV: 15 -0.111403046515E+03 -0.65201E-04 -0.25132E-06 196 0.385E-03 0.811E-04
DAV: 16 -0.111403076201E+03 -0.29686E-04 -0.10257E-06 208 0.233E-03 0.661E-04
DAV: 17 -0.111403098729E+03 -0.22528E-04 -0.64447E-07 192 0.203E-03 0.353E-04
DAV: 18 -0.111403111957E+03 -0.13227E-04 -0.39123E-07 208 0.140E-03 0.306E-04
DAV: 19 -0.111403118959E+03 -0.70025E-05 -0.15705E-07 200 0.928E-04
54 F= -.11140312E+03 E0= -.11140699E+03 d E =-.696630E-01 mag= 2.0000
curvature: -4.84 expect dE=-0.691E+00 dE for cont linesearch -0.119E-01
ZBRENT: increasing intervall
opt : 1.3680 next Energy= -111.402641 (dE=-0.692E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110846034480E+03 0.55708E+00 -0.18832E+02 216 0.539E+01 0.356E+00
DAV: 2 -0.111350699705E+03 -0.50467E+00 -0.60961E+00 220 0.816E+00 0.194E+00
DAV: 3 -0.111381202868E+03 -0.30503E-01 -0.15259E-01 264 0.161E+00 0.115E+00
DAV: 4 -0.111369272556E+03 0.11930E-01 -0.92840E-02 236 0.121E+00 0.516E-01
DAV: 5 -0.111380026516E+03 -0.10754E-01 -0.14555E-02 256 0.493E-01 0.251E-01
DAV: 6 -0.111379881154E+03 0.14536E-03 -0.57599E-03 248 0.286E-01 0.180E-01
DAV: 7 -0.111382471515E+03 -0.25904E-02 -0.11461E-03 244 0.124E-01 0.750E-02
DAV: 8 -0.111385038426E+03 -0.25669E-02 -0.58345E-04 248 0.767E-02 0.456E-02
DAV: 9 -0.111386230300E+03 -0.11919E-02 -0.84890E-05 264 0.389E-02 0.434E-02
DAV: 10 -0.111386910036E+03 -0.67974E-03 -0.47265E-05 244 0.243E-02 0.182E-02
DAV: 11 -0.111387970650E+03 -0.10606E-02 -0.49820E-05 228 0.228E-02 0.106E-02
DAV: 12 -0.111388588559E+03 -0.61791E-03 -0.18803E-05 204 0.145E-02 0.579E-03
DAV: 13 -0.111389032229E+03 -0.44367E-03 -0.15059E-05 200 0.112E-02 0.376E-03
DAV: 14 -0.111389342308E+03 -0.31008E-03 -0.67698E-06 176 0.740E-03 0.255E-03
DAV: 15 -0.111389611756E+03 -0.26945E-03 -0.12142E-05 204 0.773E-03 0.166E-03
DAV: 16 -0.111389723074E+03 -0.11132E-03 -0.35325E-06 216 0.461E-03 0.125E-03
DAV: 17 -0.111389788777E+03 -0.65702E-04 -0.16734E-06 192 0.314E-03 0.777E-04
DAV: 18 -0.111389822495E+03 -0.33718E-04 -0.71462E-07 200 0.207E-03 0.510E-04
DAV: 19 -0.111389846066E+03 -0.23571E-04 -0.60401E-07 200 0.174E-03 0.319E-04
DAV: 20 -0.111389856919E+03 -0.10853E-04 -0.28677E-07 200 0.118E-03 0.233E-04
DAV: 21 -0.111389862181E+03 -0.52620E-05 -0.10948E-07 216 0.770E-04
55 F= -.11138986E+03 E0= -.11139383E+03 d E =-.564062E-01 mag= 2.0000
curvature: 0.20 expect dE= 0.138E+00 dE for cont linesearch 0.116E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8683 next Energy= -111.415330 (dE=-0.819E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111248129393E+03 0.14173E+00 -0.70554E+01 220 0.329E+01 0.210E+00
DAV: 2 -0.111385649621E+03 -0.13752E+00 -0.19106E+00 244 0.456E+00 0.127E+00
DAV: 3 -0.111405264323E+03 -0.19615E-01 -0.62136E-02 236 0.102E+00 0.655E-01
DAV: 4 -0.111408119387E+03 -0.28551E-02 -0.19190E-02 244 0.494E-01 0.361E-01
DAV: 5 -0.111411110033E+03 -0.29906E-02 -0.19860E-02 228 0.377E-01 0.374E-01
DAV: 6 -0.111412991260E+03 -0.18812E-02 -0.37910E-03 236 0.222E-01 0.996E-02
DAV: 7 -0.111413925563E+03 -0.93430E-03 -0.10202E-03 232 0.112E-01 0.798E-02
DAV: 8 -0.111414769019E+03 -0.84346E-03 -0.14670E-04 216 0.482E-02 0.348E-02
DAV: 9 -0.111415346839E+03 -0.57782E-03 -0.53594E-05 216 0.279E-02 0.124E-02
DAV: 10 -0.111415785186E+03 -0.43835E-03 -0.15403E-05 200 0.139E-02 0.652E-03
DAV: 11 -0.111416005554E+03 -0.22037E-03 -0.51680E-06 192 0.796E-03 0.533E-03
DAV: 12 -0.111416305490E+03 -0.29994E-03 -0.79475E-06 176 0.801E-03 0.355E-03
DAV: 13 -0.111416541153E+03 -0.23566E-03 -0.84261E-06 184 0.722E-03 0.245E-03
DAV: 14 -0.111416679495E+03 -0.13834E-03 -0.50901E-06 200 0.571E-03 0.159E-03
DAV: 15 -0.111416758513E+03 -0.79018E-04 -0.29678E-06 192 0.397E-03 0.108E-03
DAV: 16 -0.111416814820E+03 -0.56307E-04 -0.21520E-06 200 0.313E-03 0.758E-04
DAV: 17 -0.111416850416E+03 -0.35595E-04 -0.13520E-06 216 0.238E-03 0.482E-04
DAV: 18 -0.111416866616E+03 -0.16200E-04 -0.49042E-07 208 0.152E-03 0.316E-04
DAV: 19 -0.111416884831E+03 -0.18215E-04 -0.49810E-07 184 0.143E-03 0.252E-04
DAV: 20 -0.111416891318E+03 -0.64870E-05 -0.17434E-07 224 0.929E-04
56 F= -.11141689E+03 E0= -.11142079E+03 d E =-.834354E-01 mag= 2.0000
curvature: -2.06 expect dE=-0.552E+00 dE for cont linesearch -0.517E-04
trial: gam= 1.33425 g(F)= 0.268E+00 g(S)= 0.000E+00 ort = 0.770E-02 (trialstep = 0.149E+00)
search vector abs. value= 0.449E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111425411070E+03 -0.85262E-02 -0.12325E+01 224 0.137E+01 0.828E-01
DAV: 2 -0.111445123901E+03 -0.19713E-01 -0.29533E-01 232 0.181E+00 0.435E-01
DAV: 3 -0.111450957463E+03 -0.58336E-02 -0.65140E-03 264 0.332E-01 0.263E-01
DAV: 4 -0.111451287185E+03 -0.32972E-03 -0.34185E-03 256 0.245E-01 0.145E-01
DAV: 5 -0.111452662981E+03 -0.13758E-02 -0.10179E-03 256 0.133E-01 0.510E-02
DAV: 6 -0.111453043846E+03 -0.38086E-03 -0.18969E-04 232 0.544E-02 0.337E-02
DAV: 7 -0.111453250136E+03 -0.20629E-03 -0.40366E-05 240 0.251E-02 0.264E-02
DAV: 8 -0.111453457273E+03 -0.20714E-03 -0.15817E-05 196 0.153E-02 0.966E-03
DAV: 9 -0.111453639890E+03 -0.18262E-03 -0.74378E-06 200 0.108E-02 0.557E-03
DAV: 10 -0.111453726608E+03 -0.86718E-04 -0.25501E-06 192 0.596E-03 0.231E-03
DAV: 11 -0.111453784116E+03 -0.57508E-04 -0.10427E-06 192 0.330E-03 0.182E-03
DAV: 12 -0.111453868331E+03 -0.84215E-04 -0.17491E-06 196 0.338E-03 0.132E-03
DAV: 13 -0.111453928124E+03 -0.59793E-04 -0.19768E-06 208 0.348E-03 0.735E-04
DAV: 14 -0.111453952047E+03 -0.23923E-04 -0.76781E-07 216 0.222E-03 0.496E-04
DAV: 15 -0.111453972242E+03 -0.20195E-04 -0.63075E-07 200 0.172E-03 0.308E-04
DAV: 16 -0.111453983746E+03 -0.11504E-04 -0.40108E-07 216 0.130E-03 0.230E-04
DAV: 17 -0.111453989065E+03 -0.53190E-05 -0.17406E-07 208 0.851E-04
57 F= -.11145399E+03 E0= -.11145791E+03 d E =-.370977E-01 mag= 2.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.037098 1 .order -0.037091 -0.041460 -0.032723
step: 0.5952(harm= 0.7060) dis= 0.10198 next Energy= -111.515257 (dE=-0.984E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111212479502E+03 0.24150E+00 -0.11007E+02 216 0.409E+01 0.261E+00
DAV: 2 -0.111476125805E+03 -0.26365E+00 -0.32340E+00 244 0.590E+00 0.143E+00
DAV: 3 -0.111502078140E+03 -0.25952E-01 -0.78451E-02 272 0.116E+00 0.846E-01
DAV: 4 -0.111496043925E+03 0.60342E-02 -0.42277E-02 244 0.861E-01 0.394E-01
DAV: 5 -0.111505861809E+03 -0.98179E-02 -0.97513E-03 252 0.383E-01 0.196E-01
DAV: 6 -0.111508069930E+03 -0.22081E-02 -0.23511E-03 272 0.205E-01 0.963E-02
DAV: 7 -0.111509739505E+03 -0.16696E-02 -0.42427E-04 220 0.798E-02 0.496E-02
DAV: 8 -0.111510707750E+03 -0.96825E-03 -0.12351E-04 224 0.463E-02 0.329E-02
DAV: 9 -0.111511285375E+03 -0.57762E-03 -0.56117E-05 208 0.277E-02 0.172E-02
DAV: 10 -0.111511698771E+03 -0.41340E-03 -0.16502E-05 204 0.158E-02 0.101E-02
DAV: 11 -0.111512012812E+03 -0.31404E-03 -0.11596E-05 192 0.109E-02 0.581E-03
DAV: 12 -0.111512335436E+03 -0.32262E-03 -0.76527E-06 176 0.848E-03 0.398E-03
DAV: 13 -0.111512647017E+03 -0.31158E-03 -0.13028E-05 212 0.104E-02 0.273E-03
DAV: 14 -0.111512787801E+03 -0.14078E-03 -0.59647E-06 208 0.762E-03 0.161E-03
DAV: 15 -0.111512871147E+03 -0.83345E-04 -0.37548E-06 176 0.497E-03 0.164E-03
DAV: 16 -0.111512917704E+03 -0.46558E-04 -0.16293E-06 208 0.323E-03 0.105E-03
DAV: 17 -0.111512953919E+03 -0.36214E-04 -0.13913E-06 192 0.300E-03 0.529E-04
DAV: 18 -0.111512972292E+03 -0.18374E-04 -0.56736E-07 208 0.183E-03 0.475E-04
DAV: 19 -0.111512990487E+03 -0.18194E-04 -0.53979E-07 192 0.164E-03 0.243E-04
DAV: 20 -0.111512996625E+03 -0.61380E-05 -0.19648E-07 216 0.102E-03
58 F= -.11151300E+03 E0= -.11151699E+03 d E =-.961053E-01 mag= 2.0000
curvature: -5.46 expect dE=-0.130E+01 dE for cont linesearch -0.230E-02
trial: gam= 0.60245 g(F)= 0.237E+00 g(S)= 0.000E+00 ort = 0.435E-01 (trialstep = 0.238E+00)
search vector abs. value= 0.192E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111535324358E+03 -0.22334E-01 -0.14063E+01 208 0.144E+01 0.898E-01
DAV: 2 -0.111557860855E+03 -0.22536E-01 -0.33957E-01 244 0.193E+00 0.472E-01
DAV: 3 -0.111565863433E+03 -0.80026E-02 -0.74386E-03 264 0.357E-01 0.282E-01
DAV: 4 -0.111566188094E+03 -0.32466E-03 -0.40244E-03 252 0.269E-01 0.142E-01
DAV: 5 -0.111567765408E+03 -0.15773E-02 -0.11309E-03 256 0.143E-01 0.551E-02
DAV: 6 -0.111568154663E+03 -0.38926E-03 -0.31076E-04 248 0.694E-02 0.377E-02
DAV: 7 -0.111568295752E+03 -0.14109E-03 -0.43771E-05 248 0.279E-02 0.228E-02
DAV: 8 -0.111568534933E+03 -0.23918E-03 -0.13179E-05 212 0.144E-02 0.114E-02
DAV: 9 -0.111568774496E+03 -0.23956E-03 -0.99305E-06 200 0.129E-02 0.538E-03
DAV: 10 -0.111568854488E+03 -0.79992E-04 -0.38582E-06 216 0.815E-03 0.295E-03
DAV: 11 -0.111568957951E+03 -0.10346E-03 -0.20944E-06 176 0.627E-03 0.217E-03
DAV: 12 -0.111569063986E+03 -0.10604E-03 -0.31804E-06 196 0.599E-03 0.162E-03
DAV: 13 -0.111569113683E+03 -0.49697E-04 -0.17257E-06 216 0.392E-03 0.117E-03
DAV: 14 -0.111569145713E+03 -0.32030E-04 -0.95214E-07 200 0.282E-03 0.644E-04
DAV: 15 -0.111569170940E+03 -0.25227E-04 -0.90255E-07 208 0.227E-03 0.590E-04
DAV: 16 -0.111569182778E+03 -0.11838E-04 -0.41069E-07 224 0.177E-03 0.354E-04
DAV: 17 -0.111569195653E+03 -0.12874E-04 -0.43821E-07 208 0.155E-03 0.276E-04
DAV: 18 -0.111569200492E+03 -0.48392E-05 -0.15289E-07 224 0.974E-04
59 F= -.11156920E+03 E0= -.11157327E+03 d E =-.562039E-01 mag= 1.9998
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.056204 1 .order -0.056150 -0.062690 -0.049610
step: 0.9523(harm= 1.1410) dis= 0.11893 next Energy= -111.663229 (dE=-0.150E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111293417225E+03 0.27578E+00 -0.12561E+02 208 0.430E+01 0.279E+00
DAV: 2 -0.111613949968E+03 -0.32053E+00 -0.38121E+00 224 0.636E+00 0.159E+00
DAV: 3 -0.111647797628E+03 -0.33848E-01 -0.89923E-02 256 0.126E+00 0.911E-01
DAV: 4 -0.111637684176E+03 0.10113E-01 -0.56956E-02 248 0.970E-01 0.401E-01
DAV: 5 -0.111644755545E+03 -0.70714E-02 -0.10694E-02 260 0.441E-01 0.198E-01
DAV: 6 -0.111646132981E+03 -0.13774E-02 -0.31477E-03 232 0.218E-01 0.944E-02
DAV: 7 -0.111647595811E+03 -0.14628E-02 -0.37070E-04 232 0.786E-02 0.580E-02
DAV: 8 -0.111649001627E+03 -0.14058E-02 -0.18729E-04 232 0.552E-02 0.289E-02
DAV: 9 -0.111649995315E+03 -0.99369E-03 -0.96608E-05 232 0.395E-02 0.164E-02
DAV: 10 -0.111650796038E+03 -0.80072E-03 -0.42560E-05 240 0.238E-02 0.125E-02
DAV: 11 -0.111651624240E+03 -0.82820E-03 -0.40260E-05 192 0.214E-02 0.875E-03
DAV: 12 -0.111652373571E+03 -0.74933E-03 -0.58985E-05 240 0.217E-02 0.574E-03
DAV: 13 -0.111652746492E+03 -0.37292E-03 -0.15950E-05 208 0.114E-02 0.430E-03
DAV: 14 -0.111653079661E+03 -0.33317E-03 -0.89281E-06 200 0.698E-03 0.295E-03
DAV: 15 -0.111653419988E+03 -0.34033E-03 -0.11068E-05 204 0.652E-03 0.183E-03
DAV: 16 -0.111653566384E+03 -0.14640E-03 -0.26613E-06 200 0.362E-03 0.121E-03
DAV: 17 -0.111653697137E+03 -0.13075E-03 -0.34776E-06 200 0.361E-03 0.725E-04
DAV: 18 -0.111653745879E+03 -0.48743E-04 -0.10777E-06 232 0.223E-03 0.526E-04
DAV: 19 -0.111653767399E+03 -0.21520E-04 -0.38806E-07 216 0.149E-03 0.341E-04
DAV: 20 -0.111653784169E+03 -0.16769E-04 -0.39619E-07 216 0.132E-03 0.263E-04
DAV: 21 -0.111653788784E+03 -0.46150E-05 -0.10143E-07 216 0.796E-04
60 F= -.11165379E+03 E0= -.11165572E+03 d E =-.140792E+00 mag= 2.0000
curvature: -3.98 expect dE=-0.112E+01 dE for cont linesearch -0.136E-02
trial: gam= 1.18861 g(F)= 0.282E+00 g(S)= 0.000E+00 ort = 0.256E-01 (trialstep = 0.239E+00)
search vector abs. value= 0.305E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111660556732E+03 -0.67726E-02 -0.23309E+01 216 0.183E+01 0.118E+00
DAV: 2 -0.111701420351E+03 -0.40864E-01 -0.57514E-01 248 0.247E+00 0.634E-01
DAV: 3 -0.111713769293E+03 -0.12349E-01 -0.98795E-03 272 0.431E-01 0.362E-01
DAV: 4 -0.111713983890E+03 -0.21460E-03 -0.57401E-03 256 0.324E-01 0.140E-01
DAV: 5 -0.111716005962E+03 -0.20221E-02 -0.15275E-03 264 0.156E-01 0.632E-02
DAV: 6 -0.111716309666E+03 -0.30370E-03 -0.19199E-04 256 0.567E-02 0.354E-02
DAV: 7 -0.111716591973E+03 -0.28231E-03 -0.45834E-05 240 0.245E-02 0.205E-02
DAV: 8 -0.111716780273E+03 -0.18830E-03 -0.16107E-05 240 0.162E-02 0.806E-03
DAV: 9 -0.111716916102E+03 -0.13583E-03 -0.56895E-06 224 0.890E-03 0.346E-03
DAV: 10 -0.111716985590E+03 -0.69488E-04 -0.17140E-06 216 0.448E-03 0.234E-03
DAV: 11 -0.111717083991E+03 -0.98401E-04 -0.22196E-06 216 0.419E-03 0.154E-03
DAV: 12 -0.111717138358E+03 -0.54367E-04 -0.15840E-06 224 0.308E-03 0.104E-03
DAV: 13 -0.111717184753E+03 -0.46395E-04 -0.16473E-06 216 0.303E-03 0.707E-04
DAV: 14 -0.111717207085E+03 -0.22332E-04 -0.92621E-07 208 0.206E-03 0.576E-04
DAV: 15 -0.111717217385E+03 -0.10301E-04 -0.42675E-07 232 0.145E-03 0.346E-04
DAV: 16 -0.111717227476E+03 -0.10091E-04 -0.41752E-07 216 0.140E-03 0.227E-04
DAV: 17 -0.111717233173E+03 -0.56970E-05 -0.20480E-07 224 0.931E-04
61 F= -.11171723E+03 E0= -.11171919E+03 d E =-.634444E-01 mag= 2.0001
trial-energy change: -0.063444 1 .order -0.063411 -0.074689 -0.052134
step: 0.7927(harm= 0.7927) dis= 0.13793 next Energy= -111.777454 (dE=-0.124E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111416210552E+03 0.30102E+00 -0.12352E+02 208 0.420E+01 0.285E+00
DAV: 2 -0.111729116509E+03 -0.31291E+00 -0.38499E+00 240 0.625E+00 0.163E+00
DAV: 3 -0.111765099851E+03 -0.35983E-01 -0.85356E-02 260 0.123E+00 0.926E-01
DAV: 4 -0.111759931454E+03 0.51684E-02 -0.56703E-02 256 0.933E-01 0.415E-01
DAV: 5 -0.111767673757E+03 -0.77423E-02 -0.10351E-02 248 0.429E-01 0.202E-01
DAV: 6 -0.111769671962E+03 -0.19982E-02 -0.27000E-03 256 0.195E-01 0.967E-02
DAV: 7 -0.111770573330E+03 -0.90137E-03 -0.39646E-04 244 0.763E-02 0.740E-02
DAV: 8 -0.111770495478E+03 0.77851E-04 -0.25141E-04 264 0.584E-02 0.818E-02
DAV: 9 -0.111770622162E+03 -0.12668E-03 -0.37508E-05 232 0.231E-02 0.718E-02
DAV: 10 -0.111771686848E+03 -0.10647E-02 -0.56586E-04 232 0.792E-02 0.478E-02
DAV: 11 -0.111772316017E+03 -0.62917E-03 -0.27890E-04 256 0.543E-02 0.475E-02
DAV: 12 -0.111772496286E+03 -0.18027E-03 -0.50142E-05 256 0.250E-02 0.486E-02
DAV: 13 -0.111772554881E+03 -0.58595E-04 -0.14432E-05 240 0.139E-02 0.506E-02
DAV: 14 -0.111772349863E+03 0.20502E-03 -0.13058E-04 240 0.366E-02 0.595E-02
DAV: 15 -0.111772692296E+03 -0.34243E-03 -0.13324E-04 236 0.394E-02 0.480E-02
DAV: 16 -0.111773292110E+03 -0.59981E-03 -0.40195E-04 260 0.676E-02 0.634E-02
DAV: 17 -0.111773467617E+03 -0.17551E-03 -0.14785E-04 272 0.410E-02 0.825E-02
DAV: 18 -0.111773389519E+03 0.78098E-04 -0.23459E-04 236 0.507E-02 0.603E-02
DAV: 19 -0.111773345413E+03 0.44106E-04 -0.16389E-04 264 0.425E-02 0.449E-02
DAV: 20 -0.111773340711E+03 0.47022E-05 -0.13638E-04 248 0.421E-02 0.479E-02
DAV: 21 -0.111773032738E+03 0.30797E-03 -0.25706E-04 276 0.559E-02 0.106E-01
DAV: 22 -0.111773120106E+03 -0.87369E-04 -0.57284E-05 240 0.276E-02 0.727E-02
DAV: 23 -0.111773317271E+03 -0.19716E-03 -0.33878E-05 248 0.178E-02 0.533E-02
DAV: 24 -0.111773666418E+03 -0.34915E-03 -0.17972E-04 252 0.452E-02 0.363E-02
DAV: 25 -0.111773904597E+03 -0.23818E-03 -0.13530E-04 280 0.388E-02 0.441E-02
DAV: 26 -0.111774034980E+03 -0.13038E-03 -0.26844E-05 232 0.184E-02 0.511E-02
DAV: 27 -0.111774121941E+03 -0.86962E-04 -0.28815E-05 248 0.185E-02 0.607E-02
DAV: 28 -0.111774190122E+03 -0.68180E-04 -0.19023E-05 240 0.148E-02 0.685E-02
DAV: 29 -0.111774237106E+03 -0.46984E-04 -0.72512E-06 216 0.104E-02 0.741E-02
DAV: 30 -0.111774166362E+03 0.70743E-04 -0.25855E-05 228 0.175E-02 0.636E-02
DAV: 31 -0.111774091440E+03 0.74923E-04 -0.57269E-05 264 0.245E-02 0.512E-02
DAV: 32 -0.111773981528E+03 0.10991E-03 -0.14987E-04 248 0.419E-02 0.380E-02
DAV: 33 -0.111773907464E+03 0.74064E-04 -0.92078E-05 272 0.332E-02 0.389E-02
DAV: 34 -0.111773742194E+03 0.16527E-03 -0.94613E-05 280 0.344E-02 0.617E-02
DAV: 35 -0.111773520094E+03 0.22210E-03 -0.68857E-05 280 0.287E-02 0.982E-02
DAV: 36 -0.111773478202E+03 0.41892E-04 -0.10661E-05 220 0.130E-02 0.855E-02
DAV: 37 -0.111773613650E+03 -0.13545E-03 -0.51070E-05 248 0.231E-02 0.554E-02
DAV: 38 -0.111773802955E+03 -0.18931E-03 -0.80338E-05 272 0.301E-02 0.390E-02
DAV: 39 -0.111773927290E+03 -0.12434E-03 -0.35521E-05 272 0.210E-02 0.367E-02
DAV: 40 -0.111773975669E+03 -0.48379E-04 -0.28885E-06 208 0.708E-03 0.367E-02
DAV: 41 -0.111773992811E+03 -0.17141E-04 -0.85931E-07 200 0.336E-03 0.368E-02
DAV: 42 -0.111774000238E+03 -0.74277E-05 -0.33131E-07 208 0.198E-03
62 F= -.11177400E+03 E0= -.11177678E+03 d E =-.120211E+00 mag= 1.9998
curvature: -3.88 expect dE=-0.980E+00 dE for cont linesearch -0.281E-03
trial: gam= 0.90980 g(F)= 0.253E+00 g(S)= 0.000E+00 ort =-0.149E-01 (trialstep = 0.350E+00)
search vector abs. value= 0.275E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111712963117E+03 0.61030E-01 -0.47466E+01 216 0.256E+01 0.183E+00
DAV: 2 -0.111802493045E+03 -0.89530E-01 -0.12947E+00 260 0.367E+00 0.991E-01
DAV: 3 -0.111824062185E+03 -0.21569E-01 -0.28706E-02 256 0.709E-01 0.569E-01
DAV: 4 -0.111820249421E+03 0.38128E-02 -0.18698E-02 240 0.551E-01 0.248E-01
DAV: 5 -0.111825631779E+03 -0.53824E-02 -0.38039E-03 228 0.254E-01 0.160E-01
DAV: 6 -0.111827432089E+03 -0.18003E-02 -0.10160E-03 240 0.113E-01 0.769E-02
DAV: 7 -0.111829669300E+03 -0.22372E-02 -0.30152E-04 232 0.554E-02 0.535E-02
DAV: 8 -0.111831096353E+03 -0.14271E-02 -0.15349E-04 224 0.419E-02 0.523E-02
DAV: 9 -0.111831796409E+03 -0.70006E-03 -0.42325E-05 224 0.264E-02 0.167E-02
DAV: 10 -0.111832280144E+03 -0.48374E-03 -0.25025E-05 232 0.169E-02 0.743E-03
DAV: 11 -0.111832539714E+03 -0.25957E-03 -0.49717E-06 192 0.840E-03 0.455E-03
DAV: 12 -0.111832907708E+03 -0.36799E-03 -0.78243E-06 216 0.728E-03 0.313E-03
DAV: 13 -0.111833203173E+03 -0.29546E-03 -0.71992E-06 208 0.669E-03 0.190E-03
DAV: 14 -0.111833380886E+03 -0.17771E-03 -0.43745E-06 200 0.497E-03 0.120E-03
DAV: 15 -0.111833505451E+03 -0.12457E-03 -0.31684E-06 192 0.389E-03 0.822E-04
DAV: 16 -0.111833565003E+03 -0.59552E-04 -0.10656E-06 216 0.244E-03 0.592E-04
DAV: 17 -0.111833612149E+03 -0.47146E-04 -0.63882E-07 200 0.182E-03 0.414E-04
DAV: 18 -0.111833645616E+03 -0.33467E-04 -0.40046E-07 216 0.143E-03 0.294E-04
DAV: 19 -0.111833664080E+03 -0.18464E-04 -0.15972E-07 208 0.952E-04 0.226E-04
DAV: 20 -0.111833681567E+03 -0.17487E-04 -0.12154E-07 200 0.813E-04 0.159E-04
DAV: 21 -0.111833690010E+03 -0.84436E-05 -0.44145E-08 224 0.487E-04
63 F= -.11183369E+03 E0= -.11183895E+03 d E =-.596898E-01 mag= 2.0233
trial-energy change: -0.059690 1 .order -0.062660 -0.083657 -0.041664
step: 0.6974(harm= 0.6974) dis= 0.12506 next Energy= -111.857330 (dE=-0.833E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111730917916E+03 0.10276E+00 -0.46708E+01 216 0.254E+01 0.182E+00
DAV: 2 -0.111810700641E+03 -0.79783E-01 -0.12375E+00 244 0.362E+00 0.984E-01
DAV: 3 -0.111840373881E+03 -0.29673E-01 -0.31678E-02 248 0.737E-01 0.636E-01
DAV: 4 -0.111841529570E+03 -0.11557E-02 -0.19685E-02 236 0.552E-01 0.465E-01
DAV: 5 -0.111845929789E+03 -0.44002E-02 -0.56417E-03 256 0.292E-01 0.342E-01
DAV: 6 -0.111848571313E+03 -0.26415E-02 -0.57082E-03 224 0.254E-01 0.255E-01
DAV: 7 -0.111849031268E+03 -0.45995E-03 -0.10315E-03 236 0.121E-01 0.896E-02
DAV: 8 -0.111849758024E+03 -0.72676E-03 -0.36982E-04 232 0.629E-02 0.364E-02
DAV: 9 -0.111850314466E+03 -0.55644E-03 -0.42665E-05 256 0.269E-02 0.147E-02
DAV: 10 -0.111850721705E+03 -0.40724E-03 -0.14829E-05 192 0.134E-02 0.673E-03
DAV: 11 -0.111850923406E+03 -0.20170E-03 -0.41902E-06 208 0.734E-03 0.361E-03
DAV: 12 -0.111851108610E+03 -0.18520E-03 -0.31344E-06 168 0.497E-03 0.251E-03
DAV: 13 -0.111851273468E+03 -0.16486E-03 -0.30889E-06 200 0.417E-03 0.172E-03
DAV: 14 -0.111851420554E+03 -0.14709E-03 -0.33841E-06 184 0.422E-03 0.113E-03
DAV: 15 -0.111851510400E+03 -0.89846E-04 -0.28049E-06 216 0.378E-03 0.101E-03
DAV: 16 -0.111851542078E+03 -0.31678E-04 -0.96411E-07 208 0.232E-03 0.565E-04
DAV: 17 -0.111851575547E+03 -0.33469E-04 -0.11095E-06 196 0.219E-03 0.424E-04
DAV: 18 -0.111851584197E+03 -0.86500E-05 -0.29664E-07 240 0.123E-03
64 F= -.11185158E+03 E0= -.11185603E+03 d E =-.775840E-01 mag= 2.0111
curvature: -4.02 expect dE=-0.130E+01 dE for cont linesearch -0.552E-03
trial: gam= 0.96049 g(F)= 0.325E+00 g(S)= 0.000E+00 ort =-0.194E-01 (trialstep = 0.409E+00)
search vector abs. value= 0.283E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111765539678E+03 0.86036E-01 -0.68027E+01 216 0.304E+01 0.228E+00
DAV: 2 -0.111881001168E+03 -0.11546E+00 -0.18094E+00 252 0.441E+00 0.133E+00
DAV: 3 -0.111930306742E+03 -0.49306E-01 -0.50571E-02 256 0.933E-01 0.819E-01
DAV: 4 -0.111929950841E+03 0.35590E-03 -0.43531E-02 232 0.812E-01 0.989E-01
DAV: 5 -0.111934379070E+03 -0.44282E-02 -0.12805E-02 244 0.412E-01 0.330E-01
DAV: 6 -0.111937521099E+03 -0.31420E-02 -0.58258E-03 240 0.276E-01 0.162E-01
DAV: 7 -0.111939298718E+03 -0.17776E-02 -0.10637E-03 232 0.139E-01 0.116E-01
DAV: 8 -0.111940333563E+03 -0.10348E-02 -0.24514E-04 232 0.598E-02 0.326E-02
DAV: 9 -0.111940993902E+03 -0.66034E-03 -0.96782E-05 240 0.346E-02 0.193E-02
DAV: 10 -0.111941293240E+03 -0.29934E-03 -0.14776E-05 216 0.164E-02 0.958E-03
DAV: 11 -0.111941585544E+03 -0.29230E-03 -0.12027E-05 168 0.136E-02 0.496E-03
DAV: 12 -0.111941776390E+03 -0.19085E-03 -0.62065E-06 192 0.816E-03 0.386E-03
DAV: 13 -0.111941905064E+03 -0.12867E-03 -0.29280E-06 192 0.531E-03 0.323E-03
DAV: 14 -0.111942126576E+03 -0.22151E-03 -0.79562E-06 192 0.759E-03 0.252E-03
DAV: 15 -0.111942238826E+03 -0.11225E-03 -0.41666E-06 216 0.589E-03 0.182E-03
DAV: 16 -0.111942281320E+03 -0.42494E-04 -0.17212E-06 208 0.395E-03 0.126E-03
DAV: 17 -0.111942310694E+03 -0.29375E-04 -0.90286E-07 200 0.243E-03 0.781E-04
DAV: 18 -0.111942345109E+03 -0.34415E-04 -0.10020E-06 200 0.225E-03 0.467E-04
DAV: 19 -0.111942362274E+03 -0.17165E-04 -0.45414E-07 224 0.153E-03 0.417E-04
DAV: 20 -0.111942373645E+03 -0.11371E-04 -0.23768E-07 200 0.113E-03 0.258E-04
DAV: 21 -0.111942385158E+03 -0.11514E-04 -0.18482E-07 208 0.982E-04 0.201E-04
DAV: 22 -0.111942392199E+03 -0.70410E-05 -0.98584E-08 208 0.803E-04
65 F= -.11194239E+03 E0= -.11194602E+03 d E =-.908080E-01 mag= 1.9964
trial-energy change: -0.090808 1 .order -0.090888 -0.124967 -0.056809
step: 0.7491(harm= 0.7491) dis= 0.13958 next Energy= -111.966148 (dE=-0.115E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111846109125E+03 0.96276E-01 -0.47338E+01 216 0.254E+01 0.188E+00
DAV: 2 -0.111923752015E+03 -0.77643E-01 -0.11964E+00 244 0.358E+00 0.102E+00
DAV: 3 -0.111956979969E+03 -0.33228E-01 -0.31742E-02 256 0.750E-01 0.688E-01
DAV: 4 -0.111957169953E+03 -0.18998E-03 -0.23740E-02 240 0.600E-01 0.643E-01
DAV: 5 -0.111960461312E+03 -0.32914E-02 -0.70275E-03 240 0.319E-01 0.386E-01
DAV: 6 -0.111962795302E+03 -0.23340E-02 -0.59080E-03 224 0.264E-01 0.265E-01
DAV: 7 -0.111963389538E+03 -0.59424E-03 -0.12164E-03 232 0.133E-01 0.579E-02
DAV: 8 -0.111964245240E+03 -0.85570E-03 -0.20818E-04 224 0.499E-02 0.335E-02
DAV: 9 -0.111964666242E+03 -0.42100E-03 -0.48179E-05 232 0.256E-02 0.171E-02
DAV: 10 -0.111964912500E+03 -0.24626E-03 -0.98964E-06 192 0.134E-02 0.914E-03
DAV: 11 -0.111965130531E+03 -0.21803E-03 -0.79154E-06 168 0.101E-02 0.461E-03
DAV: 12 -0.111965311574E+03 -0.18104E-03 -0.51148E-06 192 0.723E-03 0.321E-03
DAV: 13 -0.111965395451E+03 -0.83877E-04 -0.23495E-06 216 0.440E-03 0.268E-03
DAV: 14 -0.111965482585E+03 -0.87134E-04 -0.16686E-06 184 0.353E-03 0.186E-03
DAV: 15 -0.111965627497E+03 -0.14491E-03 -0.52479E-06 200 0.597E-03 0.175E-03
DAV: 16 -0.111965672854E+03 -0.45358E-04 -0.21348E-06 232 0.407E-03 0.100E-03
DAV: 17 -0.111965701329E+03 -0.28475E-04 -0.12154E-06 192 0.283E-03 0.680E-04
DAV: 18 -0.111965721096E+03 -0.19767E-04 -0.72434E-07 208 0.195E-03 0.432E-04
DAV: 19 -0.111965737055E+03 -0.15959E-04 -0.48607E-07 204 0.157E-03 0.322E-04
DAV: 20 -0.111965745677E+03 -0.86226E-05 -0.24266E-07 224 0.110E-03
66 F= -.11196575E+03 E0= -.11196881E+03 d E =-.114161E+00 mag= 1.9860
curvature: -3.46 expect dE=-0.104E+01 dE for cont linesearch -0.311E-04
trial: gam= 0.75257 g(F)= 0.300E+00 g(S)= 0.000E+00 ort =-0.504E-02 (trialstep = 0.477E+00)
search vector abs. value= 0.189E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111918093319E+03 0.47644E-01 -0.61288E+01 216 0.294E+01 0.291E+00
DAV: 2 -0.111843298747E+03 0.74795E-01 -0.17845E+00 248 0.478E+00 0.247E+00
DAV: 3 -0.112012362292E+03 -0.16906E+00 -0.14765E-01 248 0.139E+00 0.113E+00
DAV: 4 -0.112034410149E+03 -0.22048E-01 -0.90629E-02 236 0.110E+00 0.688E-01
DAV: 5 -0.112043299198E+03 -0.88890E-02 -0.17728E-02 252 0.449E-01 0.603E-01
DAV: 6 -0.112033896209E+03 0.94030E-02 -0.13095E-02 248 0.365E-01 0.362E-01
DAV: 7 -0.112037090350E+03 -0.31941E-02 -0.35653E-03 248 0.213E-01 0.612E-01
DAV: 8 -0.112051807467E+03 -0.14717E-01 -0.98604E-03 240 0.308E-01 0.387E-01
DAV: 9 -0.112051743917E+03 0.63550E-04 -0.10042E-03 248 0.132E-01 0.154E-01
DAV: 10 -0.112052695460E+03 -0.95154E-03 -0.21698E-04 224 0.499E-02 0.289E-02
DAV: 11 -0.112054074050E+03 -0.13786E-02 -0.66430E-05 216 0.363E-02 0.159E-02
DAV: 12 -0.112054928090E+03 -0.85404E-03 -0.32131E-05 208 0.219E-02 0.170E-02
DAV: 13 -0.112055426183E+03 -0.49809E-03 -0.16756E-05 216 0.146E-02 0.105E-02
DAV: 14 -0.112055644313E+03 -0.21813E-03 -0.85015E-06 200 0.106E-02 0.464E-03
DAV: 15 -0.112055824011E+03 -0.17970E-03 -0.44162E-06 188 0.684E-03 0.247E-03
DAV: 16 -0.112055969051E+03 -0.14504E-03 -0.40778E-06 204 0.576E-03 0.216E-03
DAV: 17 -0.112056054740E+03 -0.85689E-04 -0.33794E-06 196 0.487E-03 0.114E-03
DAV: 18 -0.112056085622E+03 -0.30883E-04 -0.11502E-06 208 0.284E-03 0.110E-03
DAV: 19 -0.112056115173E+03 -0.29551E-04 -0.81652E-07 192 0.216E-03 0.837E-04
DAV: 20 -0.112056143505E+03 -0.28332E-04 -0.89039E-07 200 0.204E-03 0.557E-04
DAV: 21 -0.112056149557E+03 -0.60513E-05 -0.22271E-07 240 0.127E-03
67 F= -.11205615E+03 E0= -.11205804E+03 d E =-.904039E-01 mag= 1.9634
trial-energy change: -0.090404 1 .order -0.089960 -0.141031 -0.038889
step: 0.6519(harm= 0.6581) dis= 0.09240 next Energy= -112.063320 (dE=-0.976E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112046180364E+03 0.99631E-02 -0.83094E+00 220 0.109E+01 0.937E-01
DAV: 2 -0.112041525160E+03 0.46552E-02 -0.20312E-01 244 0.159E+00 0.102E+00
DAV: 3 -0.112058148148E+03 -0.16623E-01 -0.17674E-02 216 0.492E-01 0.457E-01
DAV: 4 -0.112061819822E+03 -0.36717E-02 -0.14248E-02 244 0.409E-01 0.856E-01
DAV: 5 -0.112059162250E+03 0.26576E-02 -0.51085E-03 240 0.260E-01 0.168E-01
DAV: 6 -0.112061663998E+03 -0.25017E-02 -0.15668E-03 224 0.149E-01 0.595E-02
DAV: 7 -0.112062383370E+03 -0.71937E-03 -0.23921E-04 240 0.593E-02 0.370E-02
DAV: 8 -0.112062736650E+03 -0.35328E-03 -0.63503E-05 216 0.257E-02 0.159E-02
DAV: 9 -0.112062926683E+03 -0.19003E-03 -0.10371E-05 200 0.124E-02 0.933E-03
DAV: 10 -0.112063062316E+03 -0.13563E-03 -0.56566E-06 184 0.100E-02 0.441E-03
DAV: 11 -0.112063143197E+03 -0.80880E-04 -0.26505E-06 208 0.683E-03 0.244E-03
DAV: 12 -0.112063203652E+03 -0.60456E-04 -0.14388E-06 216 0.382E-03 0.225E-03
DAV: 13 -0.112063233361E+03 -0.29709E-04 -0.53562E-07 208 0.221E-03 0.196E-03
DAV: 14 -0.112063299576E+03 -0.66215E-04 -0.12676E-06 200 0.332E-03 0.128E-03
DAV: 15 -0.112063351178E+03 -0.51602E-04 -0.11876E-06 224 0.342E-03 0.976E-04
DAV: 16 -0.112063378365E+03 -0.27186E-04 -0.79963E-07 216 0.305E-03 0.517E-04
DAV: 17 -0.112063393357E+03 -0.14992E-04 -0.42251E-07 224 0.181E-03 0.458E-04
DAV: 18 -0.112063402424E+03 -0.90673E-05 -0.19666E-07 208 0.117E-03
68 F= -.11206340E+03 E0= -.11206491E+03 d E =-.976567E-01 mag= 1.9556
curvature: -2.10 expect dE=-0.481E+00 dE for cont linesearch -0.999E-06
trial: gam= 0.75927 g(F)= 0.228E+00 g(S)= 0.000E+00 ort = 0.948E-03 (trialstep = 0.512E+00)
search vector abs. value= 0.132E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112011157478E+03 0.52236E-01 -0.45216E+01 216 0.254E+01 0.234E+00
DAV: 2 -0.112016354113E+03 -0.51966E-02 -0.12316E+00 248 0.392E+00 0.191E+00
DAV: 3 -0.112107221032E+03 -0.90867E-01 -0.82491E-02 256 0.111E+00 0.106E+00
DAV: 4 -0.112105937588E+03 0.12834E-02 -0.85361E-02 240 0.992E-01 0.700E-01
DAV: 5 -0.112111929449E+03 -0.59919E-02 -0.12667E-02 240 0.428E-01 0.312E-01
DAV: 6 -0.112111124165E+03 0.80528E-03 -0.53751E-03 248 0.250E-01 0.331E-01
DAV: 7 -0.112116082926E+03 -0.49588E-02 -0.25642E-03 220 0.151E-01 0.906E-02
DAV: 8 -0.112118036752E+03 -0.19538E-02 -0.37280E-04 240 0.694E-02 0.930E-02
DAV: 9 -0.112119138081E+03 -0.11013E-02 -0.17968E-04 216 0.465E-02 0.247E-02
DAV: 10 -0.112119562596E+03 -0.42452E-03 -0.55500E-05 200 0.197E-02 0.237E-02
DAV: 11 -0.112119676933E+03 -0.11434E-03 -0.10978E-05 196 0.906E-03 0.172E-02
DAV: 12 -0.112119807916E+03 -0.13098E-03 -0.74201E-06 168 0.884E-03 0.113E-02
DAV: 13 -0.112120052438E+03 -0.24452E-03 -0.89442E-06 176 0.903E-03 0.504E-03
DAV: 14 -0.112120150132E+03 -0.97693E-04 -0.30210E-06 192 0.605E-03 0.255E-03
DAV: 15 -0.112120219754E+03 -0.69623E-04 -0.15587E-06 192 0.381E-03 0.166E-03
DAV: 16 -0.112120283442E+03 -0.63688E-04 -0.11730E-06 200 0.273E-03 0.123E-03
DAV: 17 -0.112120347865E+03 -0.64423E-04 -0.18153E-06 208 0.284E-03 0.761E-04
DAV: 18 -0.112120387738E+03 -0.39873E-04 -0.15871E-06 200 0.260E-03 0.630E-04
DAV: 19 -0.112120402654E+03 -0.14916E-04 -0.52155E-07 216 0.163E-03 0.406E-04
DAV: 20 -0.112120416523E+03 -0.13869E-04 -0.47921E-07 192 0.138E-03 0.334E-04
DAV: 21 -0.112120422673E+03 -0.61501E-05 -0.17121E-07 232 0.917E-04
69 F= -.11212042E+03 E0= -.11212142E+03 d E =-.570202E-01 mag= 1.9441
trial-energy change: -0.057020 1 .order -0.057031 -0.117276 0.003214
step: 0.4981(harm= 0.4981) dis= 0.05379 next Energy= -112.120477 (dE=-0.571E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112120399103E+03 0.17420E-04 -0.32240E-02 256 0.679E-01 0.577E-02
DAV: 2 -0.112120359052E+03 0.40051E-04 -0.79540E-04 236 0.985E-02 0.590E-02
DAV: 3 -0.112120443172E+03 -0.84120E-04 -0.60847E-05 220 0.307E-02 0.203E-02
DAV: 4 -0.112120454148E+03 -0.10976E-04 -0.26393E-05 224 0.193E-02 0.285E-02
DAV: 5 -0.112120455732E+03 -0.15836E-05 -0.17116E-05 224 0.161E-02
70 F= -.11212046E+03 E0= -.11212131E+03 d E =-.570533E-01 mag= 1.9442
curvature: -1.44 expect dE=-0.165E+00 dE for cont linesearch -0.231E-07
trial: gam= 0.56808 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.146E-03 (trialstep = 0.509E+00)
search vector abs. value= 0.541E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112122270535E+03 -0.18164E-02 -0.15620E+01 224 0.149E+01 0.153E+00
DAV: 2 -0.112097141930E+03 0.25129E-01 -0.44500E-01 240 0.238E+00 0.165E+00
DAV: 3 -0.112147899241E+03 -0.50757E-01 -0.45275E-02 232 0.801E-01 0.106E+00
DAV: 4 -0.112149342387E+03 -0.14431E-02 -0.46846E-02 236 0.676E-01 0.904E-01
DAV: 5 -0.112151217313E+03 -0.18749E-02 -0.76682E-03 248 0.335E-01 0.226E-01
DAV: 6 -0.112152593617E+03 -0.13763E-02 -0.29228E-03 232 0.191E-01 0.179E-01
DAV: 7 -0.112154862199E+03 -0.22686E-02 -0.70445E-04 232 0.902E-02 0.852E-02
DAV: 8 -0.112155919228E+03 -0.10570E-02 -0.23875E-04 232 0.460E-02 0.316E-02
DAV: 9 -0.112156361749E+03 -0.44252E-03 -0.34731E-05 248 0.236E-02 0.198E-02
DAV: 10 -0.112156734608E+03 -0.37286E-03 -0.16237E-05 196 0.142E-02 0.122E-02
DAV: 11 -0.112156866599E+03 -0.13199E-03 -0.66528E-06 208 0.700E-03 0.720E-03
DAV: 12 -0.112156905002E+03 -0.38403E-04 -0.18611E-06 208 0.437E-03 0.588E-03
DAV: 13 -0.112156964170E+03 -0.59168E-04 -0.11283E-06 184 0.337E-03 0.410E-03
DAV: 14 -0.112157103962E+03 -0.13979E-03 -0.20520E-06 188 0.396E-03 0.227E-03
DAV: 15 -0.112157166970E+03 -0.63008E-04 -0.75150E-07 216 0.246E-03 0.119E-03
DAV: 16 -0.112157223092E+03 -0.56122E-04 -0.66306E-07 200 0.222E-03 0.920E-04
DAV: 17 -0.112157260991E+03 -0.37899E-04 -0.49735E-07 216 0.162E-03 0.671E-04
DAV: 18 -0.112157301573E+03 -0.40581E-04 -0.66379E-07 200 0.183E-03 0.343E-04
DAV: 19 -0.112157324529E+03 -0.22957E-04 -0.53662E-07 216 0.143E-03 0.289E-04
DAV: 20 -0.112157333997E+03 -0.94676E-05 -0.20135E-07 216 0.968E-04
71 F= -.11215733E+03 E0= -.11215789E+03 d E =-.368783E-01 mag= 1.9327
trial-energy change: -0.036878 1 .order -0.036945 -0.058478 -0.015412
step: 0.6911(harm= 0.6911) dis= 0.04395 next Energy= -112.160158 (dE=-0.397E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112155673869E+03 0.16507E-02 -0.20010E+00 220 0.535E+00 0.506E-01
DAV: 2 -0.112151580817E+03 0.40931E-02 -0.53001E-02 244 0.813E-01 0.670E-01
DAV: 3 -0.112157732134E+03 -0.61513E-02 -0.56390E-03 232 0.285E-01 0.263E-01
DAV: 4 -0.112159497161E+03 -0.17650E-02 -0.44493E-03 244 0.226E-01 0.479E-01
DAV: 5 -0.112158362381E+03 0.11348E-02 -0.16627E-03 240 0.151E-01 0.109E-01
DAV: 6 -0.112159480675E+03 -0.11183E-02 -0.41468E-04 228 0.753E-02 0.286E-02
DAV: 7 -0.112159716096E+03 -0.23542E-03 -0.56652E-05 240 0.281E-02 0.159E-02
DAV: 8 -0.112159837940E+03 -0.12184E-03 -0.15599E-05 200 0.129E-02 0.973E-03
DAV: 9 -0.112159900153E+03 -0.62214E-04 -0.38249E-06 208 0.768E-03 0.677E-03
DAV: 10 -0.112159964823E+03 -0.64670E-04 -0.21595E-06 192 0.544E-03 0.385E-03
DAV: 11 -0.112160005789E+03 -0.40966E-04 -0.98317E-07 208 0.302E-03 0.175E-03
DAV: 12 -0.112160017881E+03 -0.12091E-04 -0.39557E-07 216 0.170E-03 0.171E-03
DAV: 13 -0.112160026486E+03 -0.86050E-05 -0.12919E-07 216 0.120E-03
72 F= -.11216003E+03 E0= -.11216045E+03 d E =-.395708E-01 mag= 1.9291
curvature: -1.63 expect dE=-0.193E+00 dE for cont linesearch -0.768E-08
trial: gam= 1.06601 g(F)= 0.119E+00 g(S)= 0.000E+00 ort =-0.505E-04 (trialstep = 0.402E+00)
search vector abs. value= 0.734E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112162196682E+03 -0.21788E-02 -0.13185E+01 208 0.139E+01 0.102E+00
DAV: 2 -0.112170816714E+03 -0.86200E-02 -0.29776E-01 240 0.189E+00 0.755E-01
DAV: 3 -0.112190435422E+03 -0.19619E-01 -0.12319E-02 224 0.461E-01 0.381E-01
DAV: 4 -0.112192668527E+03 -0.22331E-02 -0.78827E-03 236 0.352E-01 0.729E-01
DAV: 5 -0.112190623919E+03 0.20446E-02 -0.25070E-03 236 0.198E-01 0.176E-01
DAV: 6 -0.112192590205E+03 -0.19663E-02 -0.12222E-03 248 0.135E-01 0.167E-01
DAV: 7 -0.112193497445E+03 -0.90724E-03 -0.43561E-04 240 0.790E-02 0.506E-02
DAV: 8 -0.112193947414E+03 -0.44997E-03 -0.92627E-05 248 0.318E-02 0.387E-02
DAV: 9 -0.112194268701E+03 -0.32129E-03 -0.43441E-05 208 0.257E-02 0.180E-02
DAV: 10 -0.112194465535E+03 -0.19683E-03 -0.24725E-05 192 0.150E-02 0.119E-02
DAV: 11 -0.112194497178E+03 -0.31643E-04 -0.10953E-05 200 0.939E-03 0.101E-02
DAV: 12 -0.112194536133E+03 -0.38955E-04 -0.32931E-06 192 0.693E-03 0.574E-03
DAV: 13 -0.112194615688E+03 -0.79555E-04 -0.27256E-06 192 0.545E-03 0.235E-03
DAV: 14 -0.112194696725E+03 -0.81036E-04 -0.14133E-06 200 0.373E-03 0.146E-03
DAV: 15 -0.112194757660E+03 -0.60935E-04 -0.72719E-07 192 0.263E-03 0.101E-03
DAV: 16 -0.112194831142E+03 -0.73483E-04 -0.13855E-06 216 0.307E-03 0.108E-03
DAV: 17 -0.112194863750E+03 -0.32607E-04 -0.62921E-07 216 0.199E-03 0.696E-04
DAV: 18 -0.112194889993E+03 -0.26243E-04 -0.57222E-07 208 0.176E-03 0.822E-04
DAV: 19 -0.112194907239E+03 -0.17246E-04 -0.50793E-07 208 0.151E-03 0.408E-04
DAV: 20 -0.112194911679E+03 -0.44403E-05 -0.14211E-07 232 0.962E-04
73 F= -.11219491E+03 E0= -.11219531E+03 d E =-.348852E-01 mag= 1.9243
trial-energy change: -0.034885 1 .order -0.034765 -0.047713 -0.021817
step: 0.7253(harm= 0.7415) dis= 0.05555 next Energy= -112.203724 (dE=-0.437E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112183118621E+03 0.11789E-01 -0.84853E+00 216 0.112E+01 0.811E-01
DAV: 2 -0.112188170526E+03 -0.50519E-02 -0.18846E-01 244 0.150E+00 0.558E-01
DAV: 3 -0.112200913721E+03 -0.12743E-01 -0.69316E-03 240 0.356E-01 0.294E-01
DAV: 4 -0.112202159673E+03 -0.12460E-02 -0.42836E-03 248 0.266E-01 0.451E-01
DAV: 5 -0.112201437652E+03 0.72202E-03 -0.15090E-03 240 0.154E-01 0.124E-01
DAV: 6 -0.112202631463E+03 -0.11938E-02 -0.63155E-04 248 0.967E-02 0.164E-01
DAV: 7 -0.112202964794E+03 -0.33333E-03 -0.35363E-04 240 0.655E-02 0.470E-02
DAV: 8 -0.112203308354E+03 -0.34356E-03 -0.67410E-05 248 0.286E-02 0.349E-02
DAV: 9 -0.112203497203E+03 -0.18885E-03 -0.31506E-05 212 0.206E-02 0.180E-02
DAV: 10 -0.112203660043E+03 -0.16284E-03 -0.18228E-05 192 0.149E-02 0.102E-02
DAV: 11 -0.112203691749E+03 -0.31706E-04 -0.89741E-06 180 0.836E-03 0.870E-03
DAV: 12 -0.112203720460E+03 -0.28711E-04 -0.33375E-06 200 0.643E-03 0.482E-03
DAV: 13 -0.112203771324E+03 -0.50864E-04 -0.24401E-06 192 0.518E-03 0.199E-03
DAV: 14 -0.112203820098E+03 -0.48774E-04 -0.81648E-07 200 0.310E-03 0.111E-03
DAV: 15 -0.112203862780E+03 -0.42682E-04 -0.50440E-07 192 0.217E-03 0.871E-04
DAV: 16 -0.112203912747E+03 -0.49967E-04 -0.87762E-07 216 0.241E-03 0.717E-04
DAV: 17 -0.112203933801E+03 -0.21054E-04 -0.36939E-07 224 0.151E-03 0.577E-04
DAV: 18 -0.112203956614E+03 -0.22813E-04 -0.53740E-07 200 0.158E-03 0.616E-04
DAV: 19 -0.112203965148E+03 -0.85340E-05 -0.26867E-07 224 0.115E-03
74 F= -.11220397E+03 E0= -.11220442E+03 d E =-.439387E-01 mag= 1.9218
curvature: -2.29 expect dE=-0.227E+00 dE for cont linesearch -0.106E-04
trial: gam= 0.81426 g(F)= 0.993E-01 g(S)= 0.000E+00 ort = 0.184E-02 (trialstep = 0.467E+00)
search vector abs. value= 0.589E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112198005544E+03 0.59511E-02 -0.14016E+01 220 0.145E+01 0.109E+00
DAV: 2 -0.112203882914E+03 -0.58774E-02 -0.32719E-01 244 0.200E+00 0.936E-01
DAV: 3 -0.112225375015E+03 -0.21492E-01 -0.16495E-02 216 0.517E-01 0.450E-01
DAV: 4 -0.112228606578E+03 -0.32316E-02 -0.10099E-02 240 0.386E-01 0.107E+00
DAV: 5 -0.112224485099E+03 0.41215E-02 -0.35805E-03 232 0.238E-01 0.262E-01
DAV: 6 -0.112227482724E+03 -0.29976E-02 -0.23901E-03 236 0.190E-01 0.111E-01
DAV: 7 -0.112229581127E+03 -0.20984E-02 -0.46134E-04 232 0.895E-02 0.444E-02
DAV: 8 -0.112230073722E+03 -0.49260E-03 -0.19970E-04 224 0.356E-02 0.359E-02
DAV: 9 -0.112230274654E+03 -0.20093E-03 -0.31177E-05 248 0.160E-02 0.332E-02
DAV: 10 -0.112230412359E+03 -0.13771E-03 -0.13620E-05 200 0.129E-02 0.279E-02
DAV: 11 -0.112230802518E+03 -0.39016E-03 -0.43332E-05 204 0.262E-02 0.126E-02
DAV: 12 -0.112230943022E+03 -0.14050E-03 -0.15965E-05 200 0.125E-02 0.103E-02
DAV: 13 -0.112230997136E+03 -0.54113E-04 -0.73960E-06 192 0.100E-02 0.656E-03
DAV: 14 -0.112231057496E+03 -0.60361E-04 -0.27842E-06 192 0.620E-03 0.355E-03
DAV: 15 -0.112231118103E+03 -0.60607E-04 -0.86892E-07 184 0.298E-03 0.186E-03
DAV: 16 -0.112231249178E+03 -0.13107E-03 -0.21418E-06 184 0.427E-03 0.127E-03
DAV: 17 -0.112231305715E+03 -0.56537E-04 -0.87638E-07 224 0.251E-03 0.968E-04
DAV: 18 -0.112231345762E+03 -0.40047E-04 -0.58976E-07 208 0.222E-03 0.595E-04
DAV: 19 -0.112231375549E+03 -0.29786E-04 -0.55004E-07 216 0.175E-03 0.529E-04
DAV: 20 -0.112231391033E+03 -0.15485E-04 -0.30367E-07 216 0.134E-03 0.282E-04
DAV: 21 -0.112231401596E+03 -0.10562E-04 -0.27110E-07 216 0.123E-03 0.188E-04
DAV: 22 -0.112231404687E+03 -0.30915E-05 -0.70281E-08 232 0.642E-04
75 F= -.11223140E+03 E0= -.11223206E+03 d E =-.274395E-01 mag= 1.9150
trial-energy change: -0.027440 1 .order -0.027462 -0.047079 -0.007845
step: 0.5604(harm= 0.5604) dis= 0.03722 next Energy= -112.232212 (dE=-0.282E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112230893803E+03 0.50779E-03 -0.56056E-01 224 0.290E+00 0.215E-01
DAV: 2 -0.112230545903E+03 0.34790E-03 -0.12512E-02 244 0.392E-01 0.182E-01
DAV: 3 -0.112231837335E+03 -0.12914E-02 -0.63487E-04 232 0.105E-01 0.846E-02
DAV: 4 -0.112231912366E+03 -0.75031E-04 -0.22016E-04 248 0.596E-02 0.105E-01
DAV: 5 -0.112231866093E+03 0.46273E-04 -0.31663E-04 232 0.652E-02 0.139E-01
DAV: 6 -0.112231942608E+03 -0.76515E-04 -0.13491E-04 236 0.476E-02 0.368E-02
DAV: 7 -0.112232035917E+03 -0.93309E-04 -0.42873E-05 240 0.217E-02 0.107E-02
DAV: 8 -0.112232094137E+03 -0.58220E-04 -0.61937E-06 184 0.889E-03 0.643E-03
DAV: 9 -0.112232111381E+03 -0.17244E-04 -0.22015E-06 224 0.490E-03 0.589E-03
DAV: 10 -0.112232126503E+03 -0.15122E-04 -0.86029E-07 184 0.344E-03 0.389E-03
DAV: 11 -0.112232161613E+03 -0.35111E-04 -0.13259E-06 184 0.436E-03 0.206E-03
DAV: 12 -0.112232170855E+03 -0.92420E-05 -0.71325E-07 224 0.275E-03
76 F= -.11223217E+03 E0= -.11223290E+03 d E =-.282057E-01 mag= 1.9139
curvature: -1.64 expect dE=-0.804E-01 dE for cont linesearch -0.683E-07
trial: gam= 0.49599 g(F)= 0.491E-01 g(S)= 0.000E+00 ort = 0.157E-03 (trialstep = 0.486E+00)
search vector abs. value= 0.194E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112239206684E+03 -0.70451E-02 -0.48046E+00 212 0.846E+00 0.622E-01
DAV: 2 -0.112238929337E+03 0.27735E-03 -0.10447E-01 244 0.114E+00 0.454E-01
DAV: 3 -0.112247743302E+03 -0.88140E-02 -0.39801E-03 228 0.263E-01 0.252E-01
DAV: 4 -0.112249479873E+03 -0.17366E-02 -0.49432E-03 244 0.259E-01 0.798E-01
DAV: 5 -0.112246688876E+03 0.27910E-02 -0.13020E-03 240 0.144E-01 0.390E-01
DAV: 6 -0.112247292559E+03 -0.60368E-03 -0.14135E-03 256 0.127E-01 0.770E-02
DAV: 7 -0.112249181024E+03 -0.18885E-02 -0.17819E-04 248 0.636E-02 0.242E-02
DAV: 8 -0.112249330831E+03 -0.14981E-03 -0.51803E-05 220 0.272E-02 0.181E-02
DAV: 9 -0.112249423825E+03 -0.92994E-04 -0.12849E-05 224 0.132E-02 0.102E-02
DAV: 10 -0.112249473930E+03 -0.50105E-04 -0.37902E-06 208 0.659E-03 0.823E-03
DAV: 11 -0.112249503350E+03 -0.29420E-04 -0.15302E-06 208 0.423E-03 0.705E-03
DAV: 12 -0.112249560142E+03 -0.56792E-04 -0.21085E-06 192 0.477E-03 0.424E-03
DAV: 13 -0.112249636111E+03 -0.75969E-04 -0.27262E-06 216 0.560E-03 0.268E-03
DAV: 14 -0.112249647417E+03 -0.11306E-04 -0.72685E-07 232 0.301E-03 0.198E-03
DAV: 15 -0.112249661727E+03 -0.14310E-04 -0.30419E-07 200 0.196E-03 0.124E-03
DAV: 16 -0.112249702087E+03 -0.40361E-04 -0.10018E-06 200 0.354E-03 0.784E-04
DAV: 17 -0.112249720498E+03 -0.18411E-04 -0.60769E-07 216 0.229E-03 0.656E-04
DAV: 18 -0.112249730319E+03 -0.98205E-05 -0.24628E-07 216 0.143E-03
77 F= -.11224973E+03 E0= -.11225094E+03 d E =-.175595E-01 mag= 1.9099
trial-energy change: -0.017559 1 .order -0.017569 -0.023900 -0.011239
step: 0.9168(harm= 0.9168) dis= 0.03063 next Energy= -112.254728 (dE=-0.226E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112246464373E+03 0.32561E-02 -0.37832E+00 216 0.751E+00 0.548E-01
DAV: 2 -0.112246040683E+03 0.42369E-03 -0.81721E-02 240 0.100E+00 0.380E-01
DAV: 3 -0.112253211369E+03 -0.71707E-02 -0.28107E-03 212 0.225E-01 0.219E-01
DAV: 4 -0.112254275957E+03 -0.10646E-02 -0.39005E-03 244 0.230E-01 0.680E-01
DAV: 5 -0.112252451863E+03 0.18241E-02 -0.10601E-03 236 0.129E-01 0.350E-01
DAV: 6 -0.112252927947E+03 -0.47608E-03 -0.12208E-03 248 0.115E-01 0.881E-02
DAV: 7 -0.112254340269E+03 -0.14123E-02 -0.15374E-04 248 0.588E-02 0.214E-02
DAV: 8 -0.112254453782E+03 -0.11351E-03 -0.40106E-05 220 0.243E-02 0.147E-02
DAV: 9 -0.112254526100E+03 -0.72318E-04 -0.82051E-06 204 0.124E-02 0.838E-03
DAV: 10 -0.112254578157E+03 -0.52057E-04 -0.35646E-06 208 0.666E-03 0.447E-03
DAV: 11 -0.112254612634E+03 -0.34477E-04 -0.22352E-06 208 0.449E-03 0.405E-03
DAV: 12 -0.112254623892E+03 -0.11258E-04 -0.54332E-07 240 0.245E-03 0.385E-03
DAV: 13 -0.112254658917E+03 -0.35025E-04 -0.13178E-06 192 0.323E-03 0.292E-03
DAV: 14 -0.112254711229E+03 -0.52312E-04 -0.21699E-06 216 0.441E-03 0.213E-03
DAV: 15 -0.112254722787E+03 -0.11558E-04 -0.61954E-07 232 0.281E-03 0.147E-03
DAV: 16 -0.112254730369E+03 -0.75823E-05 -0.19829E-07 200 0.158E-03
78 F= -.11225473E+03 E0= -.11225654E+03 d E =-.225595E-01 mag= 1.9070
curvature: -1.81 expect dE=-0.150E+00 dE for cont linesearch -0.303E-06
trial: gam= 1.65970 g(F)= 0.829E-01 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.180E+00)
search vector abs. value= 0.618E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112263316413E+03 -0.85936E-02 -0.20330E+00 216 0.547E+00 0.401E-01
DAV: 2 -0.112262076317E+03 0.12401E-02 -0.44012E-02 244 0.733E-01 0.315E-01
DAV: 3 -0.112266266275E+03 -0.41900E-02 -0.21645E-03 236 0.187E-01 0.162E-01
DAV: 4 -0.112266836784E+03 -0.57051E-03 -0.96244E-04 244 0.114E-01 0.308E-01
DAV: 5 -0.112266446095E+03 0.39069E-03 -0.38606E-04 240 0.773E-02 0.908E-02
DAV: 6 -0.112266902755E+03 -0.45666E-03 -0.28971E-04 236 0.633E-02 0.922E-02
DAV: 7 -0.112267102519E+03 -0.19976E-03 -0.83440E-05 240 0.412E-02 0.209E-02
DAV: 8 -0.112267213373E+03 -0.11085E-03 -0.32627E-05 212 0.184E-02 0.179E-02
DAV: 9 -0.112267257059E+03 -0.43686E-04 -0.58443E-06 200 0.833E-03 0.153E-02
DAV: 10 -0.112267344335E+03 -0.87276E-04 -0.92700E-06 216 0.120E-02 0.606E-03
DAV: 11 -0.112267374748E+03 -0.30413E-04 -0.79379E-06 192 0.684E-03 0.723E-03
DAV: 12 -0.112267375001E+03 -0.25321E-06 -0.19764E-06 176 0.433E-03
79 F= -.11226738E+03 E0= -.11226966E+03 d E =-.126446E-01 mag= 1.9043
trial-energy change: -0.012645 1 .order -0.012713 -0.014945 -0.010480
step: 0.6011(harm= 0.6011) dis= 0.03262 next Energy= -112.279744 (dE=-0.250E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112255513556E+03 0.11861E-01 -0.11183E+01 212 0.128E+01 0.937E-01
DAV: 2 -0.112259218343E+03 -0.37048E-02 -0.24881E-01 248 0.173E+00 0.642E-01
DAV: 3 -0.112274912928E+03 -0.15695E-01 -0.90991E-03 240 0.393E-01 0.370E-01
DAV: 4 -0.112276058135E+03 -0.11452E-02 -0.80580E-03 244 0.320E-01 0.961E-01
DAV: 5 -0.112273837683E+03 0.22205E-02 -0.21205E-03 232 0.181E-01 0.497E-01
DAV: 6 -0.112275444103E+03 -0.16064E-02 -0.32933E-03 232 0.185E-01 0.208E-01
DAV: 7 -0.112278031690E+03 -0.25876E-02 -0.58575E-04 228 0.104E-01 0.505E-02
DAV: 8 -0.112278386115E+03 -0.35443E-03 -0.22333E-04 224 0.453E-02 0.487E-02
DAV: 9 -0.112278497337E+03 -0.11122E-03 -0.35562E-05 248 0.191E-02 0.487E-02
DAV: 10 -0.112278734781E+03 -0.23744E-03 -0.71669E-05 212 0.309E-02 0.233E-02
DAV: 11 -0.112278977040E+03 -0.24226E-03 -0.70728E-05 224 0.306E-02 0.255E-02
DAV: 12 -0.112279010444E+03 -0.33404E-04 -0.47060E-05 204 0.207E-02 0.170E-02
DAV: 13 -0.112279015561E+03 -0.51175E-05 -0.19716E-05 216 0.148E-02
80 F= -.11227902E+03 E0= -.11228266E+03 d E =-.242852E-01 mag= 1.8992
curvature: -2.23 expect dE=-0.171E+00 dE for cont linesearch -0.143E-04
trial: gam= 0.95353 g(F)= 0.767E-01 g(S)= 0.000E+00 ort =-0.199E-02 (trialstep = 0.257E+00)
search vector abs. value= 0.635E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112286905660E+03 -0.78952E-02 -0.39693E+00 208 0.749E+00 0.561E-01
DAV: 2 -0.112288102703E+03 -0.11970E-02 -0.84909E-02 236 0.985E-01 0.399E-01
DAV: 3 -0.112294211575E+03 -0.61089E-02 -0.35262E-03 236 0.249E-01 0.260E-01
DAV: 4 -0.112294780862E+03 -0.56929E-03 -0.13345E-03 232 0.151E-01 0.189E-01
DAV: 5 -0.112295425821E+03 -0.64496E-03 -0.31515E-03 232 0.198E-01 0.591E-01
DAV: 6 -0.112293839086E+03 0.15867E-02 -0.17630E-03 220 0.149E-01 0.619E-02
DAV: 7 -0.112295363340E+03 -0.15243E-02 -0.31541E-04 256 0.649E-02 0.444E-02
DAV: 8 -0.112295578072E+03 -0.21473E-03 -0.10838E-04 228 0.269E-02 0.280E-02
DAV: 9 -0.112295606321E+03 -0.28249E-04 -0.11597E-05 208 0.108E-02 0.279E-02
DAV: 10 -0.112295541131E+03 0.65190E-04 -0.38519E-06 184 0.755E-03 0.296E-02
DAV: 11 -0.112295643856E+03 -0.10273E-03 -0.18115E-05 196 0.180E-02 0.155E-02
DAV: 12 -0.112295716182E+03 -0.72326E-04 -0.36774E-05 236 0.217E-02 0.666E-03
DAV: 13 -0.112295773542E+03 -0.57360E-04 -0.89803E-06 192 0.910E-03 0.363E-03
DAV: 14 -0.112295811345E+03 -0.37803E-04 -0.17894E-06 200 0.499E-03 0.196E-03
DAV: 15 -0.112295825937E+03 -0.14592E-04 -0.56170E-07 216 0.286E-03 0.140E-03
DAV: 16 -0.112295849532E+03 -0.23594E-04 -0.52609E-07 200 0.248E-03 0.933E-04
DAV: 17 -0.112295877176E+03 -0.27644E-04 -0.50361E-07 216 0.208E-03 0.533E-04
DAV: 18 -0.112295890393E+03 -0.13217E-04 -0.34583E-07 224 0.168E-03 0.443E-04
DAV: 19 -0.112295902158E+03 -0.11765E-04 -0.27360E-07 200 0.134E-03 0.384E-04
DAV: 20 -0.112295909734E+03 -0.75761E-05 -0.24873E-07 224 0.128E-03
81 F= -.11229591E+03 E0= -.11229978E+03 d E =-.168942E-01 mag= 1.8978
trial-energy change: -0.016894 1 .order -0.016494 -0.019220 -0.013769
step: 0.5819(harm= 0.9058) dis= 0.02861 next Energy= -112.305429 (dE=-0.264E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112294955782E+03 0.94638E-03 -0.63483E+00 208 0.947E+00 0.714E-01
DAV: 2 -0.112298096853E+03 -0.31411E-02 -0.13777E-01 232 0.125E+00 0.558E-01
DAV: 3 -0.112306256096E+03 -0.81592E-02 -0.65840E-03 232 0.335E-01 0.343E-01
DAV: 4 -0.112307441703E+03 -0.11856E-02 -0.22482E-03 256 0.191E-01 0.287E-01
DAV: 5 -0.112308302920E+03 -0.86122E-03 -0.56103E-03 236 0.266E-01 0.743E-01
DAV: 6 -0.112306099940E+03 0.22030E-02 -0.30557E-03 244 0.194E-01 0.759E-02
DAV: 7 -0.112308355735E+03 -0.22558E-02 -0.47319E-04 256 0.817E-02 0.546E-02
DAV: 8 -0.112308563704E+03 -0.20797E-03 -0.20392E-04 236 0.333E-02 0.367E-02
DAV: 9 -0.112308605175E+03 -0.41471E-04 -0.20886E-05 216 0.141E-02 0.372E-02
DAV: 10 -0.112308483885E+03 0.12129E-03 -0.97422E-06 200 0.110E-02 0.396E-02
DAV: 11 -0.112308625117E+03 -0.14123E-03 -0.35361E-05 204 0.240E-02 0.214E-02
DAV: 12 -0.112308670381E+03 -0.45264E-04 -0.75315E-05 256 0.309E-02 0.863E-03
DAV: 13 -0.112308726528E+03 -0.56147E-04 -0.25685E-05 200 0.129E-02 0.538E-03
DAV: 14 -0.112308766642E+03 -0.40114E-04 -0.27917E-06 204 0.636E-03 0.258E-03
DAV: 15 -0.112308779971E+03 -0.13329E-04 -0.12699E-06 208 0.411E-03 0.149E-03
DAV: 16 -0.112308794568E+03 -0.14598E-04 -0.56519E-07 208 0.264E-03 0.103E-03
DAV: 17 -0.112308807735E+03 -0.13167E-04 -0.26747E-07 208 0.170E-03 0.695E-04
DAV: 18 -0.112308818127E+03 -0.10392E-04 -0.27629E-07 216 0.159E-03 0.391E-04
DAV: 19 -0.112308825486E+03 -0.73585E-05 -0.16105E-07 208 0.105E-03
82 F= -.11230883E+03 E0= -.11231288E+03 d E =-.298099E-01 mag= 1.8975
curvature: -2.89 expect dE=-0.143E+00 dE for cont linesearch -0.307E-02
ZBRENT: increasing intervall
opt : 1.2320 next Energy= -112.307762 (dE=-0.287E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112249693652E+03 0.59124E-01 -0.25323E+01 208 0.189E+01 0.146E+00
DAV: 2 -0.112279469718E+03 -0.29776E-01 -0.59808E-01 244 0.258E+00 0.146E+00
DAV: 3 -0.112296551073E+03 -0.17081E-01 -0.35157E-02 244 0.749E-01 0.774E-01
DAV: 4 -0.112303276375E+03 -0.67253E-02 -0.10864E-02 272 0.407E-01 0.682E-01
DAV: 5 -0.112304535510E+03 -0.12591E-02 -0.20702E-02 244 0.542E-01 0.112E+00
DAV: 6 -0.112301612399E+03 0.29231E-02 -0.10044E-02 248 0.351E-01 0.309E-01
DAV: 7 -0.112306065027E+03 -0.44526E-02 -0.14628E-03 244 0.150E-01 0.106E-01
DAV: 8 -0.112306401989E+03 -0.33696E-03 -0.98768E-04 240 0.679E-02 0.102E-01
DAV: 9 -0.112306598288E+03 -0.19630E-03 -0.10564E-04 236 0.361E-02 0.836E-02
DAV: 10 -0.112306085004E+03 0.51328E-03 -0.73103E-05 216 0.285E-02 0.939E-02
DAV: 11 -0.112306563254E+03 -0.47825E-03 -0.16129E-04 228 0.517E-02 0.738E-02
DAV: 12 -0.112306805450E+03 -0.24220E-03 -0.42917E-04 256 0.719E-02 0.236E-02
DAV: 13 -0.112306981713E+03 -0.17626E-03 -0.16621E-04 244 0.323E-02 0.123E-02
DAV: 14 -0.112307120615E+03 -0.13890E-03 -0.85657E-06 192 0.137E-02 0.557E-03
DAV: 15 -0.112307181953E+03 -0.61339E-04 -0.39379E-06 200 0.798E-03 0.313E-03
DAV: 16 -0.112307218213E+03 -0.36260E-04 -0.15800E-06 200 0.450E-03 0.157E-03
DAV: 17 -0.112307241834E+03 -0.23621E-04 -0.52409E-07 208 0.243E-03 0.124E-03
DAV: 18 -0.112307280634E+03 -0.38800E-04 -0.10991E-06 192 0.288E-03 0.955E-04
DAV: 19 -0.112307293331E+03 -0.12696E-04 -0.35766E-07 224 0.176E-03 0.659E-04
DAV: 20 -0.112307313191E+03 -0.19860E-04 -0.66160E-07 200 0.241E-03 0.515E-04
DAV: 21 -0.112307325682E+03 -0.12491E-04 -0.50935E-07 216 0.180E-03 0.577E-04
DAV: 22 -0.112307328971E+03 -0.32886E-05 -0.15498E-07 240 0.108E-03
83 F= -.11230733E+03 E0= -.11231162E+03 d E =-.283134E-01 mag= 1.8981
curvature: 1.00 expect dE= 0.182E+00 dE for cont linesearch 0.148E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8802 next Energy= -112.312700 (dE=-0.337E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112296854719E+03 0.10471E-01 -0.74413E+00 208 0.102E+01 0.776E-01
DAV: 2 -0.112300035025E+03 -0.31803E-02 -0.15658E-01 244 0.134E+00 0.530E-01
DAV: 3 -0.112310403668E+03 -0.10369E-01 -0.58942E-03 236 0.314E-01 0.294E-01
DAV: 4 -0.112311472273E+03 -0.10686E-02 -0.36632E-03 232 0.214E-01 0.574E-01
DAV: 5 -0.112310595698E+03 0.87658E-03 -0.80983E-04 244 0.118E-01 0.328E-01
DAV: 6 -0.112311133311E+03 -0.53761E-03 -0.15375E-03 240 0.140E-01 0.156E-01
DAV: 7 -0.112312235713E+03 -0.11024E-02 -0.37836E-04 240 0.762E-02 0.372E-02
DAV: 8 -0.112312437300E+03 -0.20159E-03 -0.32546E-04 240 0.318E-02 0.533E-02
DAV: 9 -0.112312467012E+03 -0.29712E-04 -0.39719E-05 212 0.198E-02 0.479E-02
DAV: 10 -0.112312447562E+03 0.19449E-04 -0.13737E-05 208 0.120E-02 0.431E-02
DAV: 11 -0.112312502267E+03 -0.54704E-04 -0.15122E-04 232 0.369E-02 0.262E-02
DAV: 12 -0.112312542980E+03 -0.40713E-04 -0.86290E-05 240 0.338E-02 0.156E-02
DAV: 13 -0.112312609099E+03 -0.66119E-04 -0.12227E-05 216 0.150E-02 0.367E-03
DAV: 14 -0.112312627885E+03 -0.18786E-04 -0.22857E-06 208 0.560E-03 0.178E-03
DAV: 15 -0.112312650136E+03 -0.22251E-04 -0.64202E-07 208 0.283E-03 0.114E-03
DAV: 16 -0.112312667705E+03 -0.17569E-04 -0.35446E-07 208 0.202E-03 0.106E-03
DAV: 17 -0.112312683803E+03 -0.16098E-04 -0.40168E-07 216 0.195E-03 0.569E-04
DAV: 18 -0.112312697288E+03 -0.13485E-04 -0.34450E-07 208 0.160E-03 0.665E-04
DAV: 19 -0.112312708226E+03 -0.10938E-04 -0.33358E-07 224 0.144E-03 0.376E-04
DAV: 20 -0.112312712837E+03 -0.46115E-05 -0.14636E-07 216 0.996E-04
84 F= -.11231271E+03 E0= -.11231691E+03 d E =-.336973E-01 mag= 1.8978
curvature: -2.62 expect dE=-0.233E+00 dE for cont linesearch -0.407E-07
trial: gam= 1.10788 g(F)= 0.888E-01 g(S)= 0.000E+00 ort = 0.993E-04 (trialstep = 0.279E+00)
search vector abs. value= 0.869E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112320605523E+03 -0.78973E-02 -0.58098E+00 208 0.894E+00 0.689E-01
DAV: 2 -0.112321652770E+03 -0.10472E-02 -0.12345E-01 256 0.120E+00 0.484E-01
DAV: 3 -0.112330478750E+03 -0.88260E-02 -0.44790E-03 232 0.288E-01 0.316E-01
DAV: 4 -0.112331407307E+03 -0.92856E-03 -0.87392E-03 236 0.347E-01 0.898E-01
DAV: 5 -0.112329575996E+03 0.18313E-02 -0.25948E-03 232 0.190E-01 0.465E-01
DAV: 6 -0.112330051930E+03 -0.47593E-03 -0.22669E-03 244 0.154E-01 0.129E-01
DAV: 7 -0.112332042801E+03 -0.19909E-02 -0.40579E-04 244 0.829E-02 0.282E-02
DAV: 8 -0.112332144421E+03 -0.10162E-03 -0.17085E-04 232 0.267E-02 0.404E-02
DAV: 9 -0.112332127976E+03 0.16445E-04 -0.61651E-06 216 0.109E-02 0.399E-02
DAV: 10 -0.112332022114E+03 0.10586E-03 -0.96907E-06 200 0.123E-02 0.438E-02
DAV: 11 -0.112332170455E+03 -0.14834E-03 -0.48666E-05 228 0.283E-02 0.255E-02
DAV: 12 -0.112332217831E+03 -0.47376E-04 -0.94462E-05 252 0.346E-02 0.895E-03
DAV: 13 -0.112332254029E+03 -0.36198E-04 -0.28766E-05 216 0.131E-02 0.842E-03
DAV: 14 -0.112332294283E+03 -0.40253E-04 -0.35672E-06 208 0.877E-03 0.493E-03
DAV: 15 -0.112332309708E+03 -0.15425E-04 -0.15058E-06 200 0.474E-03 0.211E-03
DAV: 16 -0.112332319935E+03 -0.10227E-04 -0.55571E-07 208 0.249E-03 0.118E-03
DAV: 17 -0.112332333336E+03 -0.13401E-04 -0.36871E-07 208 0.206E-03 0.717E-04
DAV: 18 -0.112332349010E+03 -0.15674E-04 -0.49556E-07 208 0.220E-03 0.404E-04
DAV: 19 -0.112332355832E+03 -0.68219E-05 -0.24139E-07 240 0.141E-03
85 F= -.11233236E+03 E0= -.11233696E+03 d E =-.196430E-01 mag= 1.8967
trial-energy change: -0.019643 1 .order -0.019630 -0.024809 -0.014450
step: 0.6682(harm= 0.6682) dis= 0.03917 next Energy= -112.342421 (dE=-0.297E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112318838415E+03 0.13511E-01 -0.11290E+01 208 0.125E+01 0.946E-01
DAV: 2 -0.112325838345E+03 -0.69999E-02 -0.24229E-01 252 0.167E+00 0.617E-01
DAV: 3 -0.112339209893E+03 -0.13372E-01 -0.78202E-03 248 0.379E-01 0.453E-01
DAV: 4 -0.112339158487E+03 0.51405E-04 -0.10328E-02 240 0.389E-01 0.700E-01
DAV: 5 -0.112340131762E+03 -0.97327E-03 -0.36403E-03 248 0.230E-01 0.519E-01
DAV: 6 -0.112339886864E+03 0.24490E-03 -0.39004E-03 240 0.202E-01 0.280E-01
DAV: 7 -0.112341463275E+03 -0.15764E-02 -0.93118E-04 240 0.117E-01 0.631E-02
DAV: 8 -0.112341672423E+03 -0.20915E-03 -0.43388E-04 264 0.475E-02 0.639E-02
DAV: 9 -0.112341688109E+03 -0.15685E-04 -0.19741E-05 256 0.187E-02 0.618E-02
DAV: 10 -0.112341413797E+03 0.27431E-03 -0.42795E-05 224 0.228E-02 0.694E-02
DAV: 11 -0.112341786697E+03 -0.37290E-03 -0.16849E-04 236 0.515E-02 0.378E-02
DAV: 12 -0.112341885717E+03 -0.99020E-04 -0.17436E-04 268 0.469E-02 0.136E-02
DAV: 13 -0.112341930802E+03 -0.45084E-04 -0.61139E-05 224 0.184E-02 0.102E-02
DAV: 14 -0.112342006466E+03 -0.75665E-04 -0.12119E-05 232 0.164E-02 0.458E-03
DAV: 15 -0.112342027287E+03 -0.20821E-04 -0.21375E-06 200 0.613E-03 0.238E-03
DAV: 16 -0.112342042692E+03 -0.15405E-04 -0.71538E-07 200 0.305E-03 0.163E-03
DAV: 17 -0.112342070724E+03 -0.28032E-04 -0.85741E-07 200 0.358E-03 0.921E-04
DAV: 18 -0.112342092959E+03 -0.22235E-04 -0.10042E-06 208 0.306E-03 0.711E-04
DAV: 19 -0.112342107075E+03 -0.14115E-04 -0.50800E-07 208 0.205E-03 0.632E-04
DAV: 20 -0.112342121436E+03 -0.14361E-04 -0.55137E-07 208 0.191E-03 0.350E-04
DAV: 21 -0.112342129537E+03 -0.81013E-05 -0.32202E-07 200 0.140E-03
86 F= -.11234213E+03 E0= -.11234730E+03 d E =-.294167E-01 mag= 1.8969
curvature: -3.26 expect dE=-0.188E+00 dE for cont linesearch -0.140E-04
trial: gam= 0.65912 g(F)= 0.576E-01 g(S)= 0.000E+00 ort =-0.193E-02 (trialstep = 0.357E+00)
search vector abs. value= 0.432E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112348147452E+03 -0.60260E-02 -0.46782E+00 208 0.813E+00 0.668E-01
DAV: 2 -0.112347683092E+03 0.46436E-03 -0.10305E-01 244 0.115E+00 0.510E-01
DAV: 3 -0.112354689851E+03 -0.70068E-02 -0.59304E-03 240 0.313E-01 0.325E-01
DAV: 4 -0.112355831634E+03 -0.11418E-02 -0.76666E-03 232 0.320E-01 0.763E-01
DAV: 5 -0.112353930013E+03 0.19016E-02 -0.24561E-03 228 0.183E-01 0.251E-01
DAV: 6 -0.112355022268E+03 -0.10923E-02 -0.13532E-03 264 0.124E-01 0.151E-01
DAV: 7 -0.112356017007E+03 -0.99474E-03 -0.47627E-04 232 0.763E-02 0.387E-02
DAV: 8 -0.112356209516E+03 -0.19251E-03 -0.19015E-04 232 0.285E-02 0.537E-02
DAV: 9 -0.112356140390E+03 0.69126E-04 -0.67354E-06 224 0.127E-02 0.535E-02
DAV: 10 -0.112356143650E+03 -0.32604E-05 -0.13394E-05 204 0.158E-02
87 F= -.11235614E+03 E0= -.11236130E+03 d E =-.140141E-01 mag= 1.8966
trial-energy change: -0.014014 1 .order -0.014335 -0.020091 -0.008579
step: 0.7741(harm= 0.6228) dis= 0.03069 next Energy= -112.360646 (dE=-0.185E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112346867467E+03 0.92729E-02 -0.63958E+00 212 0.950E+00 0.777E-01
DAV: 2 -0.112347526220E+03 -0.65875E-03 -0.14109E-01 240 0.134E+00 0.559E-01
DAV: 3 -0.112356080869E+03 -0.85546E-02 -0.76626E-03 224 0.359E-01 0.368E-01
DAV: 4 -0.112357466790E+03 -0.13859E-02 -0.97677E-03 248 0.363E-01 0.859E-01
DAV: 5 -0.112355358064E+03 0.21087E-02 -0.30867E-03 236 0.205E-01 0.306E-01
DAV: 6 -0.112356585576E+03 -0.12275E-02 -0.17312E-03 260 0.140E-01 0.161E-01
DAV: 7 -0.112357965192E+03 -0.13796E-02 -0.55332E-04 228 0.838E-02 0.477E-02
DAV: 8 -0.112358152345E+03 -0.18715E-03 -0.13441E-04 224 0.298E-02 0.534E-02
DAV: 9 -0.112358087799E+03 0.64546E-04 -0.63252E-06 232 0.116E-02 0.537E-02
DAV: 10 -0.112358136579E+03 -0.48780E-04 -0.18087E-05 196 0.182E-02 0.414E-02
DAV: 11 -0.112358327525E+03 -0.19095E-03 -0.12244E-04 236 0.455E-02 0.183E-02
DAV: 12 -0.112358369434E+03 -0.41909E-04 -0.23901E-05 224 0.166E-02 0.137E-02
DAV: 13 -0.112358416031E+03 -0.46598E-04 -0.20577E-05 200 0.148E-02 0.127E-02
DAV: 14 -0.112358457739E+03 -0.41708E-04 -0.31038E-06 216 0.707E-03 0.538E-03
DAV: 15 -0.112358484284E+03 -0.26545E-04 -0.15517E-06 192 0.460E-03 0.169E-03
DAV: 16 -0.112358507360E+03 -0.23076E-04 -0.76165E-07 208 0.303E-03 0.129E-03
DAV: 17 -0.112358527398E+03 -0.20037E-04 -0.47383E-07 200 0.229E-03 0.763E-04
DAV: 18 -0.112358552215E+03 -0.24817E-04 -0.56931E-07 200 0.198E-03 0.894E-04
DAV: 19 -0.112358566509E+03 -0.14294E-04 -0.39631E-07 208 0.166E-03 0.815E-04
DAV: 20 -0.112358576403E+03 -0.98934E-05 -0.32673E-07 208 0.140E-03
88 F= -.11235858E+03 E0= -.11236353E+03 d E =-.164469E-01 mag= 1.8964
curvature: -1.62 expect dE=-0.194E+00 dE for cont linesearch -0.717E-03
ZBRENT: interpolating
opt : 0.6216 next Energy= -112.359632 (dE=-0.175E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112358170547E+03 0.39596E-03 -0.85471E-01 232 0.348E+00 0.282E-01
DAV: 2 -0.112358059222E+03 0.11133E-03 -0.18868E-02 236 0.488E-01 0.223E-01
DAV: 3 -0.112359217383E+03 -0.11582E-02 -0.10836E-03 236 0.137E-01 0.124E-01
DAV: 4 -0.112359351443E+03 -0.13406E-03 -0.12665E-03 252 0.129E-01 0.254E-01
DAV: 5 -0.112359199444E+03 0.15200E-03 -0.40480E-04 244 0.772E-02 0.880E-02
DAV: 6 -0.112359413977E+03 -0.21453E-03 -0.22874E-04 244 0.507E-02 0.942E-02
DAV: 7 -0.112359534385E+03 -0.12041E-03 -0.13610E-04 236 0.403E-02 0.306E-02
DAV: 8 -0.112359579857E+03 -0.45472E-04 -0.35045E-05 216 0.158E-02 0.216E-02
DAV: 9 -0.112359571677E+03 0.81804E-05 -0.18348E-06 256 0.605E-03
89 F= -.11235957E+03 E0= -.11236455E+03 d E =-.174421E-01 mag= 1.8966
curvature: -2.38 expect dE=-0.185E+00 dE for cont linesearch -0.901E-07
trial: gam= 1.26941 g(F)= 0.778E-01 g(S)= 0.000E+00 ort =-0.128E-03 (trialstep = 0.229E+00)
search vector abs. value= 0.774E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112368881373E+03 -0.93015E-02 -0.32919E+00 212 0.693E+00 0.499E-01
DAV: 2 -0.112370135188E+03 -0.12538E-02 -0.68853E-02 256 0.928E-01 0.376E-01
DAV: 3 -0.112374112405E+03 -0.39772E-02 -0.30663E-03 236 0.218E-01 0.235E-01
DAV: 4 -0.112374545721E+03 -0.43332E-03 -0.35672E-03 232 0.204E-01 0.528E-01
DAV: 5 -0.112373566838E+03 0.97888E-03 -0.97118E-04 232 0.121E-01 0.215E-01
DAV: 6 -0.112374097258E+03 -0.53042E-03 -0.13612E-03 256 0.115E-01 0.180E-01
DAV: 7 -0.112374527016E+03 -0.42976E-03 -0.55581E-04 240 0.860E-02 0.509E-02
DAV: 8 -0.112374821251E+03 -0.29423E-03 -0.39491E-04 248 0.398E-02 0.673E-02
DAV: 9 -0.112374919632E+03 -0.98381E-04 -0.11815E-04 240 0.371E-02 0.479E-02
DAV: 10 -0.112374936769E+03 -0.17138E-04 -0.13472E-04 240 0.416E-02 0.249E-02
DAV: 11 -0.112374959009E+03 -0.22239E-04 -0.31133E-05 192 0.191E-02 0.144E-02
DAV: 12 -0.112374961241E+03 -0.22329E-05 -0.18543E-05 216 0.151E-02
90 F= -.11237496E+03 E0= -.11237913E+03 d E =-.153896E-01 mag= 1.8954
trial-energy change: -0.015390 1 .order -0.015403 -0.017773 -0.013033
step: 0.8582(harm= 0.8582) dis= 0.05075 next Energy= -112.392897 (dE=-0.333E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112343765943E+03 0.31193E-01 -0.24841E+01 208 0.190E+01 0.137E+00
DAV: 2 -0.112369070390E+03 -0.25304E-01 -0.54294E-01 248 0.260E+00 0.869E-01
DAV: 3 -0.112387534195E+03 -0.18464E-01 -0.19575E-02 232 0.557E-01 0.585E-01
DAV: 4 -0.112388323024E+03 -0.78883E-03 -0.22449E-02 244 0.561E-01 0.157E+00
DAV: 5 -0.112383854800E+03 0.44682E-02 -0.83240E-03 240 0.335E-01 0.685E-01
DAV: 6 -0.112386613528E+03 -0.27587E-02 -0.69325E-03 248 0.278E-01 0.267E-01
DAV: 7 -0.112391084762E+03 -0.44712E-02 -0.17095E-03 244 0.155E-01 0.767E-02
DAV: 8 -0.112391706007E+03 -0.62125E-03 -0.84292E-04 224 0.564E-02 0.818E-02
DAV: 9 -0.112391834562E+03 -0.12855E-03 -0.14378E-04 220 0.345E-02 0.694E-02
DAV: 10 -0.112391863954E+03 -0.29392E-04 -0.83775E-05 216 0.269E-02 0.540E-02
DAV: 11 -0.112391972879E+03 -0.10893E-03 -0.20698E-04 232 0.501E-02 0.261E-02
DAV: 12 -0.112392136778E+03 -0.16390E-03 -0.34764E-05 200 0.239E-02 0.826E-03
DAV: 13 -0.112392245809E+03 -0.10903E-03 -0.66040E-06 192 0.102E-02 0.106E-02
DAV: 14 -0.112392321417E+03 -0.75607E-04 -0.29622E-06 192 0.661E-03 0.344E-03
DAV: 15 -0.112392384299E+03 -0.62882E-04 -0.14310E-06 200 0.393E-03 0.282E-03
DAV: 16 -0.112392468983E+03 -0.84684E-04 -0.22319E-06 176 0.474E-03 0.304E-03
DAV: 17 -0.112392527878E+03 -0.58895E-04 -0.19477E-06 208 0.424E-03 0.108E-03
DAV: 18 -0.112392579194E+03 -0.51316E-04 -0.15247E-06 208 0.355E-03 0.903E-04
DAV: 19 -0.112392614589E+03 -0.35395E-04 -0.10653E-06 208 0.277E-03 0.446E-04
DAV: 20 -0.112392627877E+03 -0.13288E-04 -0.37161E-07 232 0.165E-03 0.391E-04
DAV: 21 -0.112392637155E+03 -0.92776E-05 -0.16621E-07 216 0.965E-04
91 F= -.11239264E+03 E0= -.11239391E+03 d E =-.330655E-01 mag= 1.8927
curvature: -4.28 expect dE=-0.297E+00 dE for cont linesearch -0.653E-05
trial: gam= 0.87724 g(F)= 0.694E-01 g(S)= 0.000E+00 ort =-0.109E-02 (trialstep = 0.355E+00)
search vector abs. value= 0.663E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112397218110E+03 -0.45902E-02 -0.63920E+00 224 0.976E+00 0.666E-01
DAV: 2 -0.112401714840E+03 -0.44967E-02 -0.13235E-01 236 0.128E+00 0.547E-01
DAV: 3 -0.112406807529E+03 -0.50927E-02 -0.78580E-03 216 0.349E-01 0.324E-01
DAV: 4 -0.112407489168E+03 -0.68164E-03 -0.21413E-03 256 0.181E-01 0.216E-01
DAV: 5 -0.112408310413E+03 -0.82125E-03 -0.34937E-03 232 0.213E-01 0.575E-01
DAV: 6 -0.112406913156E+03 0.13973E-02 -0.19641E-03 232 0.155E-01 0.755E-02
DAV: 7 -0.112408537446E+03 -0.16243E-02 -0.35723E-04 248 0.696E-02 0.516E-02
DAV: 8 -0.112408695827E+03 -0.15838E-03 -0.17776E-04 232 0.306E-02 0.309E-02
DAV: 9 -0.112408728808E+03 -0.32981E-04 -0.22718E-05 216 0.155E-02 0.272E-02
DAV: 10 -0.112408777900E+03 -0.49093E-04 -0.23714E-05 224 0.139E-02 0.187E-02
DAV: 11 -0.112408852998E+03 -0.75097E-04 -0.25680E-05 208 0.179E-02 0.804E-03
DAV: 12 -0.112408905035E+03 -0.52037E-04 -0.83105E-06 176 0.108E-02 0.500E-03
DAV: 13 -0.112408939028E+03 -0.33993E-04 -0.17418E-06 200 0.522E-03 0.402E-03
DAV: 14 -0.112408970620E+03 -0.31592E-04 -0.11470E-06 176 0.449E-03 0.183E-03
DAV: 15 -0.112408994418E+03 -0.23797E-04 -0.61002E-07 208 0.263E-03 0.983E-04
DAV: 16 -0.112409016720E+03 -0.22302E-04 -0.46038E-07 200 0.198E-03 0.704E-04
DAV: 17 -0.112409050231E+03 -0.33512E-04 -0.95496E-07 200 0.256E-03 0.690E-04
DAV: 18 -0.112409063442E+03 -0.13211E-04 -0.38002E-07 224 0.174E-03 0.430E-04
DAV: 19 -0.112409075121E+03 -0.11679E-04 -0.31991E-07 200 0.157E-03 0.282E-04
DAV: 20 -0.112409082750E+03 -0.76295E-05 -0.18504E-07 216 0.984E-04
92 F= -.11240908E+03 E0= -.11240961E+03 d E =-.164456E-01 mag= 1.8961
trial-energy change: -0.016446 1 .order -0.016418 -0.024295 -0.008541
step: 0.5470(harm= 0.5470) dis= 0.03041 next Energy= -112.411370 (dE=-0.187E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112407934476E+03 0.11406E-02 -0.18805E+00 216 0.530E+00 0.362E-01
DAV: 2 -0.112408757496E+03 -0.82302E-03 -0.38504E-02 244 0.689E-01 0.306E-01
DAV: 3 -0.112410561365E+03 -0.18039E-02 -0.23216E-03 232 0.189E-01 0.167E-01
DAV: 4 -0.112410777482E+03 -0.21612E-03 -0.59075E-04 260 0.963E-02 0.120E-01
DAV: 5 -0.112411015935E+03 -0.23845E-03 -0.10550E-03 232 0.117E-01 0.304E-01
DAV: 6 -0.112410649991E+03 0.36594E-03 -0.56833E-04 228 0.832E-02 0.329E-02
DAV: 7 -0.112411129462E+03 -0.47947E-03 -0.10232E-04 248 0.367E-02 0.234E-02
DAV: 8 -0.112411195211E+03 -0.65748E-04 -0.36161E-05 204 0.153E-02 0.149E-02
DAV: 9 -0.112411208071E+03 -0.12860E-04 -0.57378E-06 208 0.780E-03 0.129E-02
DAV: 10 -0.112411238063E+03 -0.29992E-04 -0.60595E-06 200 0.744E-03 0.802E-03
DAV: 11 -0.112411279930E+03 -0.41867E-04 -0.62074E-06 204 0.842E-03 0.448E-03
DAV: 12 -0.112411294557E+03 -0.14627E-04 -0.20504E-06 200 0.534E-03 0.249E-03
DAV: 13 -0.112411305763E+03 -0.11206E-04 -0.52035E-07 200 0.270E-03 0.163E-03
DAV: 14 -0.112411319712E+03 -0.13949E-04 -0.33216E-07 192 0.232E-03 0.915E-04
DAV: 15 -0.112411330704E+03 -0.10992E-04 -0.18964E-07 208 0.144E-03 0.501E-04
DAV: 16 -0.112411339240E+03 -0.85359E-05 -0.11130E-07 200 0.971E-04
93 F= -.11241134E+03 E0= -.11241162E+03 d E =-.187021E-01 mag= 1.8986
curvature: -2.65 expect dE=-0.981E-01 dE for cont linesearch -0.487E-06
trial: gam= 0.50072 g(F)= 0.370E-01 g(S)= 0.000E+00 ort =-0.349E-03 (trialstep = 0.393E+00)
search vector abs. value= 0.203E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112417930932E+03 -0.66002E-02 -0.22097E+00 216 0.580E+00 0.391E-01
DAV: 2 -0.112419234543E+03 -0.13036E-02 -0.45565E-02 240 0.764E-01 0.328E-01
DAV: 3 -0.112420765753E+03 -0.15312E-02 -0.25512E-03 244 0.208E-01 0.179E-01
DAV: 4 -0.112421042168E+03 -0.27641E-03 -0.99461E-04 248 0.124E-01 0.137E-01
DAV: 5 -0.112421263730E+03 -0.22156E-03 -0.11349E-03 236 0.120E-01 0.347E-01
DAV: 6 -0.112420832395E+03 0.43134E-03 -0.65380E-04 236 0.909E-02 0.362E-02
DAV: 7 -0.112421403534E+03 -0.57114E-03 -0.93641E-05 240 0.385E-02 0.242E-02
DAV: 8 -0.112421498808E+03 -0.95274E-04 -0.20644E-05 224 0.191E-02 0.791E-03
DAV: 9 -0.112421544504E+03 -0.45695E-04 -0.68748E-06 196 0.842E-03 0.695E-03
DAV: 10 -0.112421568481E+03 -0.23977E-04 -0.28048E-06 200 0.465E-03 0.593E-03
DAV: 11 -0.112421575637E+03 -0.71562E-05 -0.48868E-07 208 0.257E-03
94 F= -.11242158E+03 E0= -.11242175E+03 d E =-.102364E-01 mag= 1.8995
trial-energy change: -0.010236 1 .order -0.010293 -0.014497 -0.006088
step: 0.6997(harm= 0.6778) dis= 0.01861 next Energy= -112.423922 (dE=-0.126E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112421497130E+03 0.71351E-04 -0.13435E+00 208 0.452E+00 0.307E-01
DAV: 2 -0.112422224014E+03 -0.72688E-03 -0.27747E-02 236 0.596E-01 0.266E-01
DAV: 3 -0.112423186157E+03 -0.96214E-03 -0.15874E-03 244 0.164E-01 0.139E-01
DAV: 4 -0.112423366714E+03 -0.18056E-03 -0.61252E-04 248 0.981E-02 0.114E-01
DAV: 5 -0.112423488433E+03 -0.12172E-03 -0.73664E-04 236 0.971E-02 0.271E-01
DAV: 6 -0.112423263644E+03 0.22479E-03 -0.41127E-04 236 0.724E-02 0.283E-02
DAV: 7 -0.112423612802E+03 -0.34916E-03 -0.58611E-05 244 0.301E-02 0.179E-02
DAV: 8 -0.112423686249E+03 -0.73447E-04 -0.10823E-05 184 0.144E-02 0.594E-03
DAV: 9 -0.112423725108E+03 -0.38859E-04 -0.52180E-06 200 0.710E-03 0.537E-03
DAV: 10 -0.112423743823E+03 -0.18715E-04 -0.14936E-06 208 0.353E-03 0.457E-03
DAV: 11 -0.112423750841E+03 -0.70182E-05 -0.32429E-07 200 0.196E-03
95 F= -.11242375E+03 E0= -.11242387E+03 d E =-.124116E-01 mag= 1.9003
curvature: -1.85 expect dE=-0.704E-01 dE for cont linesearch -0.178E-04
trial: gam= 1.09568 g(F)= 0.380E-01 g(S)= 0.000E+00 ort =-0.139E-02 (trialstep = 0.331E+00)
search vector abs. value= 0.279E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112428295962E+03 -0.45521E-02 -0.19489E+00 208 0.548E+00 0.359E-01
DAV: 2 -0.112429732095E+03 -0.14361E-02 -0.40747E-02 236 0.709E-01 0.338E-01
DAV: 3 -0.112430902954E+03 -0.11709E-02 -0.23719E-03 232 0.195E-01 0.182E-01
DAV: 4 -0.112431194123E+03 -0.29117E-03 -0.63958E-04 256 0.110E-01 0.136E-01
DAV: 5 -0.112431479731E+03 -0.28561E-03 -0.13088E-03 236 0.132E-01 0.320E-01
DAV: 6 -0.112431032009E+03 0.44772E-03 -0.64387E-04 232 0.891E-02 0.342E-02
DAV: 7 -0.112431561673E+03 -0.52966E-03 -0.97496E-05 236 0.406E-02 0.180E-02
DAV: 8 -0.112431635588E+03 -0.73914E-04 -0.19818E-05 200 0.188E-02 0.952E-03
DAV: 9 -0.112431670866E+03 -0.35278E-04 -0.37716E-06 192 0.843E-03 0.610E-03
DAV: 10 -0.112431715758E+03 -0.44893E-04 -0.33490E-06 176 0.685E-03 0.330E-03
DAV: 11 -0.112431732224E+03 -0.16465E-04 -0.90274E-07 216 0.394E-03 0.255E-03
DAV: 12 -0.112431738715E+03 -0.64911E-05 -0.41600E-07 232 0.261E-03
96 F= -.11243174E+03 E0= -.11243175E+03 d E =-.798787E-02 mag= 1.9018
trial-energy change: -0.007988 1 .order -0.008009 -0.012064 -0.003954
step: 0.4926(harm= 0.4926) dis= 0.01498 next Energy= -112.432723 (dE=-0.897E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112431917554E+03 -0.18533E-03 -0.46304E-01 216 0.267E+00 0.175E-01
DAV: 2 -0.112432233183E+03 -0.31563E-03 -0.96373E-03 244 0.345E-01 0.165E-01
DAV: 3 -0.112432504890E+03 -0.27171E-03 -0.56594E-04 240 0.953E-02 0.860E-02
DAV: 4 -0.112432565941E+03 -0.61051E-04 -0.15411E-04 252 0.536E-02 0.675E-02
DAV: 5 -0.112432645063E+03 -0.79122E-04 -0.30863E-04 232 0.640E-02 0.151E-01
DAV: 6 -0.112432556299E+03 0.88764E-04 -0.14945E-04 228 0.429E-02 0.150E-02
DAV: 7 -0.112432684944E+03 -0.12865E-03 -0.22803E-05 224 0.194E-02 0.946E-03
DAV: 8 -0.112432716492E+03 -0.31547E-04 -0.47463E-06 184 0.963E-03 0.447E-03
DAV: 9 -0.112432732886E+03 -0.16394E-04 -0.11836E-06 196 0.443E-03 0.271E-03
DAV: 10 -0.112432753204E+03 -0.20318E-04 -0.77719E-07 192 0.327E-03 0.156E-03
DAV: 11 -0.112432762085E+03 -0.88808E-05 -0.26455E-07 224 0.177E-03
97 F= -.11243276E+03 E0= -.11243274E+03 d E =-.901124E-02 mag= 1.9027
curvature: -1.88 expect dE=-0.445E-01 dE for cont linesearch -0.431E-06
trial: gam= 0.58226 g(F)= 0.236E-01 g(S)= 0.000E+00 ort = 0.253E-03 (trialstep = 0.363E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112437001039E+03 -0.42478E-02 -0.11395E+00 208 0.422E+00 0.277E-01
DAV: 2 -0.112438385059E+03 -0.13840E-02 -0.23991E-02 228 0.549E-01 0.175E-01
DAV: 3 -0.112438758451E+03 -0.37339E-03 -0.10189E-03 248 0.129E-01 0.107E-01
DAV: 4 -0.112438774629E+03 -0.16178E-04 -0.30969E-04 248 0.751E-02 0.804E-02
DAV: 5 -0.112438807974E+03 -0.33345E-04 -0.60638E-04 244 0.854E-02 0.206E-01
DAV: 6 -0.112438749956E+03 0.58018E-04 -0.25740E-04 232 0.590E-02 0.467E-02
DAV: 7 -0.112438908715E+03 -0.15876E-03 -0.65283E-05 240 0.280E-02 0.181E-02
DAV: 8 -0.112438989649E+03 -0.80934E-04 -0.66904E-06 172 0.130E-02 0.800E-03
DAV: 9 -0.112439019647E+03 -0.29998E-04 -0.37665E-06 192 0.810E-03 0.383E-03
DAV: 10 -0.112439031940E+03 -0.12293E-04 -0.91840E-07 200 0.402E-03 0.190E-03
DAV: 11 -0.112439047589E+03 -0.15649E-04 -0.65198E-07 192 0.319E-03 0.922E-04
DAV: 12 -0.112439063581E+03 -0.15992E-04 -0.32724E-07 192 0.221E-03 0.961E-04
DAV: 13 -0.112439071605E+03 -0.80239E-05 -0.17585E-07 216 0.159E-03
98 F= -.11243907E+03 E0= -.11243893E+03 d E =-.630952E-02 mag= 1.9045
trial-energy change: -0.006310 1 .order -0.006298 -0.008648 -0.003949
step: 0.6689(harm= 0.6689) dis= 0.01678 next Energy= -112.440720 (dE=-0.796E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112439277522E+03 -0.21394E-03 -0.80501E-01 224 0.355E+00 0.232E-01
DAV: 2 -0.112440242715E+03 -0.96519E-03 -0.16942E-02 240 0.461E-01 0.145E-01
DAV: 3 -0.112440503474E+03 -0.26076E-03 -0.70587E-04 252 0.107E-01 0.897E-02
DAV: 4 -0.112440506541E+03 -0.30665E-05 -0.22213E-04 240 0.633E-02 0.612E-02
DAV: 5 -0.112440518715E+03 -0.12174E-04 -0.41169E-04 244 0.709E-02 0.174E-01
DAV: 6 -0.112440479200E+03 0.39515E-04 -0.18197E-04 224 0.490E-02 0.369E-02
DAV: 7 -0.112440604579E+03 -0.12538E-03 -0.43401E-05 232 0.230E-02 0.152E-02
DAV: 8 -0.112440663765E+03 -0.59187E-04 -0.48312E-06 172 0.110E-02 0.666E-03
DAV: 9 -0.112440687080E+03 -0.23315E-04 -0.26488E-06 184 0.679E-03 0.319E-03
DAV: 10 -0.112440696178E+03 -0.90982E-05 -0.65865E-07 200 0.338E-03
99 F= -.11244070E+03 E0= -.11244049E+03 d E =-.793409E-02 mag= 1.9058
curvature: -1.66 expect dE=-0.295E-01 dE for cont linesearch -0.348E-06
trial: gam= 0.79082 g(F)= 0.177E-01 g(S)= 0.000E+00 ort =-0.157E-03 (trialstep = 0.425E+00)
search vector abs. value= 0.915E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112442998498E+03 -0.23114E-02 -0.11631E+00 216 0.424E+00 0.323E-01
DAV: 2 -0.112443873305E+03 -0.87481E-03 -0.27406E-02 240 0.588E-01 0.299E-01
DAV: 3 -0.112444683935E+03 -0.81063E-03 -0.18349E-03 240 0.167E-01 0.126E-01
DAV: 4 -0.112444769589E+03 -0.85653E-04 -0.86804E-04 244 0.113E-01 0.205E-01
DAV: 5 -0.112444684001E+03 0.85587E-04 -0.82396E-04 236 0.104E-01 0.170E-01
DAV: 6 -0.112444832625E+03 -0.14862E-03 -0.23193E-04 228 0.623E-02 0.361E-02
DAV: 7 -0.112444943549E+03 -0.11092E-03 -0.60725E-05 248 0.276E-02 0.131E-02
DAV: 8 -0.112445000102E+03 -0.56553E-04 -0.40551E-06 192 0.949E-03 0.863E-03
DAV: 9 -0.112445025545E+03 -0.25443E-04 -0.33334E-06 192 0.714E-03 0.384E-03
DAV: 10 -0.112445043399E+03 -0.17854E-04 -0.11223E-06 216 0.458E-03 0.209E-03
DAV: 11 -0.112445058742E+03 -0.15343E-04 -0.56180E-07 200 0.297E-03 0.125E-03
DAV: 12 -0.112445074971E+03 -0.16229E-04 -0.28593E-07 216 0.200E-03 0.948E-04
DAV: 13 -0.112445090444E+03 -0.15473E-04 -0.31748E-07 216 0.174E-03 0.620E-04
DAV: 14 -0.112445094767E+03 -0.43229E-05 -0.10223E-07 232 0.995E-04
100 F= -.11244509E+03 E0= -.11244484E+03 d E =-.439859E-02 mag= 1.9069
trial-energy change: -0.004399 1 .order -0.004364 -0.007478 -0.001250
step: 0.5097(harm= 0.5097) dis= 0.01270 next Energy= -112.445186 (dE=-0.449E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112445140774E+03 -0.50330E-04 -0.46819E-02 232 0.851E-01 0.641E-02
DAV: 2 -0.112445153938E+03 -0.13164E-04 -0.11011E-03 240 0.118E-01 0.597E-02
DAV: 3 -0.112445210733E+03 -0.56795E-04 -0.73376E-05 224 0.333E-02 0.252E-02
DAV: 4 -0.112445214830E+03 -0.40964E-05 -0.29858E-05 216 0.215E-02
101 F= -.11244521E+03 E0= -.11244470E+03 d E =-.451865E-02 mag= 1.9069
curvature: -1.32 expect dE=-0.101E-01 dE for cont linesearch -0.195E-07
trial: gam= 0.41066 g(F)= 0.765E-02 g(S)= 0.000E+00 ort =-0.367E-04 (trialstep = 0.442E+00)
search vector abs. value= 0.231E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112447280704E+03 -0.20700E-02 -0.32047E-01 232 0.216E+00 0.145E-01
DAV: 2 -0.112447404849E+03 -0.12414E-03 -0.71220E-03 256 0.286E-01 0.131E-01
DAV: 3 -0.112447666280E+03 -0.26143E-03 -0.44256E-04 240 0.789E-02 0.662E-02
DAV: 4 -0.112447762771E+03 -0.96491E-04 -0.12373E-04 264 0.477E-02 0.587E-02
DAV: 5 -0.112447741716E+03 0.21055E-04 -0.23508E-04 232 0.550E-02 0.121E-01
DAV: 6 -0.112447734308E+03 0.74079E-05 -0.96680E-05 236 0.357E-02
102 F= -.11244773E+03 E0= -.11244746E+03 d E =-.251948E-02 mag= 1.9065
trial-energy change: -0.002519 1 .order -0.002586 -0.003370 -0.001802
step: 0.9491(harm= 0.9491) dis= 0.01062 next Energy= -112.448836 (dE=-0.362E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112448192420E+03 -0.45070E-03 -0.42326E-01 248 0.248E+00 0.187E-01
DAV: 2 -0.112447922682E+03 0.26974E-03 -0.99940E-03 244 0.347E-01 0.232E-01
DAV: 3 -0.112448530529E+03 -0.60785E-03 -0.82422E-04 224 0.105E-01 0.887E-02
DAV: 4 -0.112448763404E+03 -0.23287E-03 -0.34813E-04 252 0.714E-02 0.130E-01
DAV: 5 -0.112448693621E+03 0.69783E-04 -0.33399E-04 240 0.675E-02 0.101E-01
DAV: 6 -0.112448774013E+03 -0.80392E-04 -0.82785E-05 232 0.354E-02 0.157E-02
DAV: 7 -0.112448823662E+03 -0.49649E-04 -0.22597E-05 216 0.173E-02 0.761E-03
DAV: 8 -0.112448845170E+03 -0.21507E-04 -0.25522E-06 200 0.634E-03 0.491E-03
DAV: 9 -0.112448857608E+03 -0.12438E-04 -0.92570E-07 192 0.398E-03 0.230E-03
DAV: 10 -0.112448864501E+03 -0.68938E-05 -0.65617E-07 216 0.249E-03
103 F= -.11244886E+03 E0= -.11244849E+03 d E =-.364967E-02 mag= 1.9055
curvature: -1.43 expect dE=-0.216E-01 dE for cont linesearch -0.154E-07
trial: gam= 1.97010 g(F)= 0.151E-01 g(S)= 0.000E+00 ort = 0.157E-04 (trialstep = 0.120E+00)
search vector abs. value= 0.105E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112450264394E+03 -0.14068E-02 -0.11802E-01 224 0.134E+00 0.811E-02
DAV: 2 -0.112450439296E+03 -0.17490E-03 -0.26049E-03 232 0.172E-01 0.668E-02
DAV: 3 -0.112450434578E+03 0.47174E-05 -0.11460E-04 240 0.441E-02 0.431E-02
DAV: 4 -0.112450457243E+03 -0.22665E-04 -0.34776E-05 240 0.246E-02 0.298E-02
DAV: 5 -0.112450475279E+03 -0.18036E-04 -0.64278E-05 232 0.299E-02 0.704E-02
DAV: 6 -0.112450456900E+03 0.18379E-04 -0.36571E-05 228 0.223E-02 0.769E-03
DAV: 7 -0.112450483763E+03 -0.26863E-04 -0.39276E-06 192 0.870E-03 0.507E-03
DAV: 8 -0.112450489408E+03 -0.56450E-05 -0.19937E-06 200 0.593E-03
104 F= -.11245049E+03 E0= -.11245009E+03 d E =-.162491E-02 mag= 1.9052
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001625 1 .order -0.001617 -0.001807 -0.001427
step: 0.4788(harm= 0.5692) dis= 0.01087 next Energy= -112.453160 (dE=-0.430E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112451097614E+03 -0.61385E-03 -0.10615E+00 216 0.401E+00 0.244E-01
DAV: 2 -0.112452643303E+03 -0.15457E-02 -0.23627E-02 236 0.518E-01 0.206E-01
DAV: 3 -0.112452617565E+03 0.25738E-04 -0.10685E-03 244 0.133E-01 0.133E-01
DAV: 4 -0.112452821764E+03 -0.20420E-03 -0.31915E-04 240 0.743E-02 0.915E-02
DAV: 5 -0.112452934452E+03 -0.11269E-03 -0.57974E-04 236 0.899E-02 0.215E-01
DAV: 6 -0.112452757984E+03 0.17647E-03 -0.33584E-04 236 0.676E-02 0.258E-02
DAV: 7 -0.112452983913E+03 -0.22593E-03 -0.39004E-05 232 0.271E-02 0.151E-02
DAV: 8 -0.112453008065E+03 -0.24152E-04 -0.14158E-05 204 0.153E-02 0.662E-03
DAV: 9 -0.112453023642E+03 -0.15577E-04 -0.20816E-06 200 0.676E-03 0.434E-03
DAV: 10 -0.112453037362E+03 -0.13720E-04 -0.16996E-06 216 0.529E-03 0.202E-03
DAV: 11 -0.112453041664E+03 -0.43022E-05 -0.33843E-07 216 0.232E-03
105 F= -.11245304E+03 E0= -.11245254E+03 d E =-.417716E-02 mag= 1.9049
curvature: -1.89 expect dE=-0.135E-01 dE for cont linesearch -0.108E-03
ZBRENT: extrapolating
opt : 0.5714 next Energy= -112.453155 (dE=-0.429E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112453029767E+03 0.75956E-05 -0.70624E-02 232 0.103E+00 0.629E-02
DAV: 2 -0.112453132743E+03 -0.10298E-03 -0.15583E-03 228 0.133E-01 0.519E-02
DAV: 3 -0.112453126078E+03 0.66650E-05 -0.69338E-05 228 0.343E-02
106 F= -.11245313E+03 E0= -.11245271E+03 d E =-.426158E-02 mag= 1.9048
curvature: -1.98 expect dE=-0.190E-01 dE for cont linesearch -0.250E-06
trial: gam= 0.64918 g(F)= 0.958E-02 g(S)= 0.000E+00 ort = 0.115E-03 (trialstep = 0.210E+00)
search vector abs. value= 0.538E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112454471957E+03 -0.13392E-02 -0.22282E-01 240 0.185E+00 0.144E-01
DAV: 2 -0.112454646208E+03 -0.17425E-03 -0.57073E-03 252 0.266E-01 0.166E-01
DAV: 3 -0.112454640926E+03 0.52823E-05 -0.46683E-04 236 0.830E-02 0.601E-02
DAV: 4 -0.112454700755E+03 -0.59829E-04 -0.14481E-04 256 0.477E-02 0.707E-02
DAV: 5 -0.112454721527E+03 -0.20772E-04 -0.17008E-04 236 0.486E-02 0.104E-01
DAV: 6 -0.112454723773E+03 -0.22458E-05 -0.86238E-05 232 0.358E-02
107 F= -.11245472E+03 E0= -.11245417E+03 d E =-.159769E-02 mag= 1.9048
trial-energy change: -0.001598 1 .order -0.001688 -0.002028 -0.001347
step: 0.6256(harm= 0.6256) dis= 0.01053 next Energy= -112.456147 (dE=-0.302E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112454548220E+03 0.17331E-03 -0.87527E-01 224 0.366E+00 0.263E-01
DAV: 2 -0.112455501740E+03 -0.95352E-03 -0.22199E-02 236 0.520E-01 0.257E-01
DAV: 3 -0.112455531283E+03 -0.29543E-04 -0.14600E-03 236 0.152E-01 0.116E-01
DAV: 4 -0.112455739712E+03 -0.20843E-03 -0.39791E-04 248 0.800E-02 0.107E-01
DAV: 5 -0.112455828919E+03 -0.89207E-04 -0.51799E-04 236 0.850E-02 0.203E-01
DAV: 6 -0.112455746418E+03 0.82501E-04 -0.30864E-04 232 0.690E-02 0.194E-02
DAV: 7 -0.112455978963E+03 -0.23255E-03 -0.45907E-05 216 0.277E-02 0.150E-02
DAV: 8 -0.112456029600E+03 -0.50637E-04 -0.10994E-05 172 0.138E-02 0.829E-03
DAV: 9 -0.112456070060E+03 -0.40460E-04 -0.29152E-06 216 0.741E-03 0.473E-03
DAV: 10 -0.112456108169E+03 -0.38109E-04 -0.15849E-06 192 0.558E-03 0.219E-03
DAV: 11 -0.112456120156E+03 -0.11988E-04 -0.61386E-07 224 0.296E-03 0.167E-03
DAV: 12 -0.112456129887E+03 -0.97303E-05 -0.17304E-07 200 0.153E-03
108 F= -.11245613E+03 E0= -.11245551E+03 d E =-.300381E-02 mag= 1.9048
curvature: -1.74 expect dE=-0.143E-01 dE for cont linesearch -0.994E-07
trial: gam= 0.87512 g(F)= 0.823E-02 g(S)= 0.000E+00 ort =-0.554E-04 (trialstep = 0.293E+00)
search vector abs. value= 0.493E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112457517788E+03 -0.13976E-02 -0.34892E-01 248 0.231E+00 0.160E-01
DAV: 2 -0.112457490353E+03 0.27435E-04 -0.82539E-03 240 0.316E-01 0.155E-01
DAV: 3 -0.112457900671E+03 -0.41032E-03 -0.54261E-04 228 0.880E-02 0.673E-02
DAV: 4 -0.112458031285E+03 -0.13061E-03 -0.18680E-04 252 0.569E-02 0.835E-02
DAV: 5 -0.112457970776E+03 0.60509E-04 -0.19497E-04 244 0.518E-02 0.102E-01
DAV: 6 -0.112458034935E+03 -0.64160E-04 -0.90516E-05 244 0.362E-02 0.119E-02
DAV: 7 -0.112458090895E+03 -0.55960E-04 -0.16625E-05 232 0.149E-02 0.106E-02
DAV: 8 -0.112458109207E+03 -0.18312E-04 -0.34488E-06 208 0.713E-03 0.694E-03
DAV: 9 -0.112458122881E+03 -0.13673E-04 -0.10439E-06 216 0.404E-03 0.481E-03
DAV: 10 -0.112458143796E+03 -0.20916E-04 -0.85795E-07 192 0.366E-03 0.227E-03
DAV: 11 -0.112458150335E+03 -0.65384E-05 -0.45388E-07 200 0.219E-03
109 F= -.11245815E+03 E0= -.11245748E+03 d E =-.202045E-02 mag= 1.9036
trial-energy change: -0.002020 1 .order -0.001972 -0.002398 -0.001545
step: 0.6041(harm= 0.8244) dis= 0.00920 next Energy= -112.459028 (dE=-0.290E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112458623997E+03 -0.48020E-03 -0.39257E-01 224 0.245E+00 0.170E-01
DAV: 2 -0.112458633382E+03 -0.93848E-05 -0.92763E-03 248 0.336E-01 0.163E-01
DAV: 3 -0.112459055625E+03 -0.42224E-03 -0.60488E-04 240 0.932E-02 0.716E-02
DAV: 4 -0.112459185032E+03 -0.12941E-03 -0.20999E-04 252 0.605E-02 0.891E-02
DAV: 5 -0.112459129396E+03 0.55636E-04 -0.21892E-04 240 0.549E-02 0.109E-01
DAV: 6 -0.112459186182E+03 -0.56786E-04 -0.10246E-04 240 0.386E-02 0.129E-02
DAV: 7 -0.112459248164E+03 -0.61982E-04 -0.19522E-05 232 0.160E-02 0.118E-02
DAV: 8 -0.112459266670E+03 -0.18506E-04 -0.39366E-06 208 0.762E-03 0.784E-03
DAV: 9 -0.112459280834E+03 -0.14165E-04 -0.12306E-06 216 0.435E-03 0.550E-03
DAV: 10 -0.112459303993E+03 -0.23159E-04 -0.10649E-06 192 0.415E-03 0.252E-03
DAV: 11 -0.112459311141E+03 -0.71481E-05 -0.60511E-07 216 0.261E-03
110 F= -.11245931E+03 E0= -.11245859E+03 d E =-.318125E-02 mag= 1.9020
curvature: -2.06 expect dE=-0.115E-01 dE for cont linesearch -0.199E-03
ZBRENT: increasing intervall
opt : 1.2261 next Energy= -112.458747 (dE=-0.262E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112455963818E+03 0.33402E-02 -0.15687E+00 208 0.492E+00 0.341E-01
DAV: 2 -0.112456392868E+03 -0.42905E-03 -0.37415E-02 244 0.675E-01 0.327E-01
DAV: 3 -0.112457930349E+03 -0.15375E-02 -0.24329E-03 224 0.188E-01 0.145E-01
DAV: 4 -0.112458329730E+03 -0.39938E-03 -0.90374E-04 252 0.124E-01 0.196E-01
DAV: 5 -0.112458154357E+03 0.17537E-03 -0.86803E-04 240 0.109E-01 0.203E-01
DAV: 6 -0.112458363850E+03 -0.20949E-03 -0.37396E-04 240 0.751E-02 0.283E-02
DAV: 7 -0.112458542306E+03 -0.17846E-03 -0.80393E-05 264 0.318E-02 0.244E-02
DAV: 8 -0.112458595355E+03 -0.53049E-04 -0.13728E-05 208 0.139E-02 0.160E-02
DAV: 9 -0.112458630742E+03 -0.35387E-04 -0.49129E-06 208 0.817E-03 0.115E-02
DAV: 10 -0.112458689685E+03 -0.58943E-04 -0.43229E-06 200 0.849E-03 0.462E-03
DAV: 11 -0.112458709117E+03 -0.19432E-04 -0.24008E-06 200 0.508E-03 0.385E-03
DAV: 12 -0.112458716859E+03 -0.77415E-05 -0.87740E-07 216 0.318E-03
111 F= -.11245872E+03 E0= -.11245792E+03 d E =-.258697E-02 mag= 1.8991
curvature: 5.84 expect dE= 0.122E+00 dE for cont linesearch 0.191E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8230 next Energy= -112.459550 (dE=-0.342E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112458352865E+03 0.35625E-03 -0.65963E-01 216 0.318E+00 0.216E-01
DAV: 2 -0.112458755400E+03 -0.40254E-03 -0.15354E-02 232 0.432E-01 0.200E-01
DAV: 3 -0.112459211379E+03 -0.45598E-03 -0.96200E-04 220 0.117E-01 0.898E-02
DAV: 4 -0.112459357215E+03 -0.14584E-03 -0.28771E-04 256 0.730E-02 0.970E-02
DAV: 5 -0.112459397547E+03 -0.40332E-04 -0.36653E-04 248 0.706E-02 0.160E-01
DAV: 6 -0.112459379157E+03 0.18390E-04 -0.19709E-04 224 0.520E-02 0.162E-02
DAV: 7 -0.112459509156E+03 -0.13000E-03 -0.32758E-05 240 0.217E-02 0.156E-02
DAV: 8 -0.112459527626E+03 -0.18471E-04 -0.66718E-06 200 0.970E-03 0.102E-02
DAV: 9 -0.112459542968E+03 -0.15342E-04 -0.20128E-06 192 0.561E-03 0.717E-03
DAV: 10 -0.112459569695E+03 -0.26727E-04 -0.17324E-06 208 0.536E-03 0.325E-03
DAV: 11 -0.112459574208E+03 -0.45127E-05 -0.98442E-07 216 0.359E-03
112 F= -.11245957E+03 E0= -.11245884E+03 d E =-.344432E-02 mag= 1.9000
curvature: -0.73 expect dE=-0.647E-02 dE for cont linesearch -0.206E-07
trial: gam= 1.01743 g(F)= 0.888E-02 g(S)= 0.000E+00 ort = 0.374E-04 (trialstep = 0.328E+00)
search vector abs. value= 0.600E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112461300824E+03 -0.17311E-02 -0.45968E-01 216 0.267E+00 0.201E-01
DAV: 2 -0.112460744689E+03 0.55614E-03 -0.11322E-02 252 0.368E-01 0.261E-01
DAV: 3 -0.112461601856E+03 -0.85717E-03 -0.10065E-03 232 0.117E-01 0.999E-02
DAV: 4 -0.112461925105E+03 -0.32325E-03 -0.37609E-04 252 0.783E-02 0.126E-01
DAV: 5 -0.112461866904E+03 0.58201E-04 -0.33883E-04 240 0.682E-02 0.118E-01
DAV: 6 -0.112461965091E+03 -0.98187E-04 -0.12397E-04 240 0.423E-02 0.161E-02
DAV: 7 -0.112462047012E+03 -0.81921E-04 -0.28319E-05 256 0.192E-02 0.144E-02
DAV: 8 -0.112462067704E+03 -0.20692E-04 -0.57199E-06 176 0.862E-03 0.988E-03
DAV: 9 -0.112462079544E+03 -0.11841E-04 -0.16571E-06 216 0.511E-03 0.650E-03
DAV: 10 -0.112462102052E+03 -0.22507E-04 -0.14300E-06 192 0.479E-03 0.284E-03
DAV: 11 -0.112462108651E+03 -0.65994E-05 -0.80048E-07 208 0.338E-03
113 F= -.11246211E+03 E0= -.11246131E+03 d E =-.253444E-02 mag= 1.8985
trial-energy change: -0.002534 1 .order -0.002535 -0.002926 -0.002143
step: 1.2249(harm= 1.2249) dis= 0.02233 next Energy= -112.465038 (dE=-0.546E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112458879014E+03 0.32230E-02 -0.34338E+00 208 0.731E+00 0.562E-01
DAV: 2 -0.112456717925E+03 0.21611E-02 -0.86088E-02 248 0.102E+00 0.743E-01
DAV: 3 -0.112462103849E+03 -0.53859E-02 -0.78162E-03 232 0.328E-01 0.317E-01
DAV: 4 -0.112463874140E+03 -0.17703E-02 -0.40987E-03 244 0.243E-01 0.493E-01
DAV: 5 -0.112463094425E+03 0.77972E-03 -0.26310E-03 240 0.189E-01 0.243E-01
DAV: 6 -0.112464157856E+03 -0.10634E-02 -0.78763E-04 224 0.108E-01 0.433E-02
DAV: 7 -0.112464517698E+03 -0.35984E-03 -0.18781E-04 256 0.473E-02 0.409E-02
DAV: 8 -0.112464634002E+03 -0.11630E-03 -0.43826E-05 216 0.221E-02 0.292E-02
DAV: 9 -0.112464695330E+03 -0.61328E-04 -0.13076E-05 216 0.128E-02 0.208E-02
DAV: 10 -0.112464823973E+03 -0.12864E-03 -0.14577E-05 208 0.146E-02 0.847E-03
DAV: 11 -0.112464870511E+03 -0.46538E-04 -0.77640E-06 200 0.101E-02 0.746E-03
DAV: 12 -0.112464887892E+03 -0.17381E-04 -0.36357E-06 216 0.661E-03 0.384E-03
DAV: 13 -0.112464903574E+03 -0.15682E-04 -0.72078E-07 208 0.353E-03 0.218E-03
DAV: 14 -0.112464940050E+03 -0.36476E-04 -0.70017E-07 192 0.377E-03 0.142E-03
DAV: 15 -0.112464961854E+03 -0.21804E-04 -0.36691E-07 216 0.197E-03 0.816E-04
DAV: 16 -0.112464975564E+03 -0.13710E-04 -0.19999E-07 216 0.140E-03 0.518E-04
DAV: 17 -0.112464997289E+03 -0.21725E-04 -0.42703E-07 208 0.173E-03 0.622E-04
DAV: 18 -0.112465009911E+03 -0.12622E-04 -0.24414E-07 224 0.138E-03 0.486E-04
DAV: 19 -0.112465016393E+03 -0.64826E-05 -0.15853E-07 216 0.128E-03
114 F= -.11246502E+03 E0= -.11246415E+03 d E =-.544219E-02 mag= 1.8929
curvature: -4.12 expect dE=-0.115E+00 dE for cont linesearch -0.642E-06
trial: gam= 3.14281 g(F)= 0.279E-01 g(S)= 0.000E+00 ort =-0.967E-04 (trialstep = 0.491E-01)
search vector abs. value= 0.620E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112466111201E+03 -0.11013E-02 -0.10890E-01 248 0.130E+00 0.842E-02
DAV: 2 -0.112466182477E+03 -0.71277E-04 -0.24948E-03 240 0.169E-01 0.581E-02
DAV: 3 -0.112466257413E+03 -0.74936E-04 -0.11357E-04 236 0.431E-02 0.338E-02
DAV: 4 -0.112466281115E+03 -0.23702E-04 -0.48649E-05 248 0.327E-02 0.321E-02
DAV: 5 -0.112466274399E+03 0.67159E-05 -0.42917E-05 244 0.238E-02
115 F= -.11246627E+03 E0= -.11246573E+03 d E =-.125801E-02 mag= 1.8925
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001258 1 .order -0.001299 -0.001355 -0.001243
step: 0.1964(harm= 0.5978) dis= 0.01099 next Energy= -112.473261 (dE=-0.824E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112467669840E+03 -0.13887E-02 -0.97775E-01 228 0.389E+00 0.253E-01
DAV: 2 -0.112468539492E+03 -0.86965E-03 -0.22397E-02 248 0.508E-01 0.163E-01
DAV: 3 -0.112469113327E+03 -0.57383E-03 -0.91174E-04 240 0.124E-01 0.994E-02
DAV: 4 -0.112469236834E+03 -0.12351E-03 -0.65338E-04 252 0.113E-01 0.182E-01
DAV: 5 -0.112469207548E+03 0.29286E-04 -0.21663E-04 240 0.573E-02 0.596E-02
DAV: 6 -0.112469318259E+03 -0.11071E-03 -0.79220E-05 240 0.352E-02 0.177E-02
DAV: 7 -0.112469424216E+03 -0.10596E-03 -0.33746E-05 216 0.229E-02 0.296E-02
DAV: 8 -0.112469449268E+03 -0.25052E-04 -0.84356E-06 184 0.106E-02 0.127E-02
DAV: 9 -0.112469474761E+03 -0.25493E-04 -0.33555E-06 200 0.699E-03 0.886E-03
DAV: 10 -0.112469514558E+03 -0.39797E-04 -0.39080E-06 200 0.791E-03 0.529E-03
DAV: 11 -0.112469530997E+03 -0.16439E-04 -0.18879E-06 200 0.518E-03 0.609E-03
DAV: 12 -0.112469537949E+03 -0.69522E-05 -0.11801E-06 212 0.400E-03
116 F= -.11246954E+03 E0= -.11246864E+03 d E =-.452156E-02 mag= 1.8909
curvature: -3.12 expect dE=-0.457E-01 dE for cont linesearch -0.177E-02
ZBRENT: increasing intervall
opt : 0.4911 next Energy= -112.473136 (dE=-0.812E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112465518469E+03 0.40125E-02 -0.39178E+00 208 0.778E+00 0.504E-01
DAV: 2 -0.112469623448E+03 -0.41050E-02 -0.90434E-02 248 0.102E+00 0.334E-01
DAV: 3 -0.112471797997E+03 -0.21745E-02 -0.36904E-03 240 0.250E-01 0.202E-01
DAV: 4 -0.112472177628E+03 -0.37963E-03 -0.23478E-03 252 0.218E-01 0.316E-01
DAV: 5 -0.112472093778E+03 0.83850E-04 -0.89004E-04 232 0.115E-01 0.864E-02
DAV: 6 -0.112472517832E+03 -0.42405E-03 -0.28965E-04 228 0.703E-02 0.360E-02
DAV: 7 -0.112472748802E+03 -0.23097E-03 -0.16934E-04 240 0.460E-02 0.664E-02
DAV: 8 -0.112472792011E+03 -0.43209E-04 -0.37915E-05 224 0.222E-02 0.303E-02
DAV: 9 -0.112472852079E+03 -0.60067E-04 -0.14047E-05 208 0.144E-02 0.213E-02
DAV: 10 -0.112472947733E+03 -0.95655E-04 -0.20501E-05 200 0.165E-02 0.182E-02
DAV: 11 -0.112473006554E+03 -0.58821E-04 -0.85932E-06 208 0.129E-02 0.164E-02
DAV: 12 -0.112473030155E+03 -0.23601E-04 -0.80950E-06 208 0.106E-02 0.435E-03
DAV: 13 -0.112473043320E+03 -0.13165E-04 -0.14301E-06 200 0.511E-03 0.308E-03
DAV: 14 -0.112473065821E+03 -0.22500E-04 -0.72316E-07 184 0.435E-03 0.169E-03
DAV: 15 -0.112473089225E+03 -0.23404E-04 -0.46711E-07 208 0.240E-03 0.102E-03
DAV: 16 -0.112473102164E+03 -0.12939E-04 -0.22081E-07 224 0.162E-03 0.691E-04
DAV: 17 -0.112473121438E+03 -0.19274E-04 -0.43803E-07 192 0.203E-03 0.690E-04
DAV: 18 -0.112473137915E+03 -0.16477E-04 -0.41938E-07 216 0.195E-03 0.632E-04
DAV: 19 -0.112473143134E+03 -0.52196E-05 -0.20584E-07 216 0.151E-03
117 F= -.11247314E+03 E0= -.11247222E+03 d E =-.812674E-02 mag= 1.8876
curvature: -6.34 expect dE=-0.607E-01 dE for cont linesearch -0.324E-03
ZBRENT: extrapolating
opt : 0.6175 next Energy= -112.473499 (dE=-0.848E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112472119538E+03 0.10184E-02 -0.72072E-01 224 0.334E+00 0.215E-01
DAV: 2 -0.112472781831E+03 -0.66229E-03 -0.16518E-02 248 0.436E-01 0.138E-01
DAV: 3 -0.112473208915E+03 -0.42708E-03 -0.64020E-04 236 0.106E-01 0.852E-02
DAV: 4 -0.112473281284E+03 -0.72369E-04 -0.45156E-04 252 0.962E-02 0.134E-01
DAV: 5 -0.112473287942E+03 -0.66584E-05 -0.15604E-04 244 0.486E-02 0.393E-02
DAV: 6 -0.112473359375E+03 -0.71432E-04 -0.51517E-05 240 0.290E-02 0.166E-02
DAV: 7 -0.112473417851E+03 -0.58477E-04 -0.31046E-05 232 0.204E-02 0.288E-02
DAV: 8 -0.112473429981E+03 -0.12129E-04 -0.70645E-06 192 0.994E-03 0.131E-02
DAV: 9 -0.112473444375E+03 -0.14394E-04 -0.28419E-06 200 0.636E-03 0.925E-03
DAV: 10 -0.112473468594E+03 -0.24219E-04 -0.42007E-06 208 0.776E-03 0.782E-03
DAV: 11 -0.112473483402E+03 -0.14809E-04 -0.19267E-06 200 0.594E-03 0.769E-03
DAV: 12 -0.112473490156E+03 -0.67538E-05 -0.15690E-06 216 0.472E-03
118 F= -.11247349E+03 E0= -.11247255E+03 d E =-.847376E-02 mag= 1.8865
curvature: -6.96 expect dE=-0.880E-01 dE for cont linesearch -0.927E-06
trial: gam= 0.41229 g(F)= 0.126E-01 g(S)= 0.000E+00 ort = 0.287E-03 (trialstep = 0.163E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112474789197E+03 -0.13058E-02 -0.24192E-01 216 0.192E+00 0.147E-01
DAV: 2 -0.112474989699E+03 -0.20050E-03 -0.62850E-03 232 0.281E-01 0.176E-01
DAV: 3 -0.112475035761E+03 -0.46062E-04 -0.48910E-04 232 0.874E-02 0.631E-02
DAV: 4 -0.112475084103E+03 -0.48341E-04 -0.17869E-04 244 0.567E-02 0.792E-02
DAV: 5 -0.112475114988E+03 -0.30886E-04 -0.19830E-04 236 0.537E-02 0.120E-01
DAV: 6 -0.112475083012E+03 0.31976E-04 -0.10162E-04 236 0.393E-02 0.120E-02
DAV: 7 -0.112475171961E+03 -0.88949E-04 -0.18513E-05 196 0.165E-02 0.105E-02
DAV: 8 -0.112475186472E+03 -0.14510E-04 -0.38151E-06 196 0.750E-03 0.848E-03
DAV: 9 -0.112475198258E+03 -0.11787E-04 -0.12742E-06 192 0.521E-03 0.482E-03
DAV: 10 -0.112475223548E+03 -0.25290E-04 -0.15295E-06 200 0.478E-03 0.294E-03
DAV: 11 -0.112475228695E+03 -0.51473E-05 -0.83238E-07 216 0.386E-03
119 F= -.11247523E+03 E0= -.11247428E+03 d E =-.173854E-02 mag= 1.8862
trial-energy change: -0.001739 1 .order -0.001735 -0.002078 -0.001392
step: 0.4932(harm= 0.4932) dis= 0.01143 next Energy= -112.476638 (dE=-0.315E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112474868702E+03 0.35485E-03 -0.99655E-01 208 0.389E+00 0.298E-01
DAV: 2 -0.112475804174E+03 -0.93547E-03 -0.25976E-02 232 0.571E-01 0.363E-01
DAV: 3 -0.112475960666E+03 -0.15649E-03 -0.20463E-03 232 0.177E-01 0.129E-01
DAV: 4 -0.112476212061E+03 -0.25140E-03 -0.70799E-04 248 0.113E-01 0.154E-01
DAV: 5 -0.112476336404E+03 -0.12434E-03 -0.80155E-04 236 0.108E-01 0.251E-01
DAV: 6 -0.112476147762E+03 0.18864E-03 -0.42298E-04 232 0.792E-02 0.272E-02
DAV: 7 -0.112476491680E+03 -0.34392E-03 -0.74283E-05 228 0.333E-02 0.206E-02
DAV: 8 -0.112476531857E+03 -0.40176E-04 -0.14790E-05 192 0.141E-02 0.165E-02
DAV: 9 -0.112476559245E+03 -0.27389E-04 -0.48910E-06 188 0.988E-03 0.960E-03
DAV: 10 -0.112476622371E+03 -0.63126E-04 -0.65285E-06 204 0.976E-03 0.598E-03
DAV: 11 -0.112476636886E+03 -0.14515E-04 -0.36399E-06 200 0.811E-03 0.370E-03
DAV: 12 -0.112476640065E+03 -0.31786E-05 -0.19007E-06 176 0.514E-03
120 F= -.11247664E+03 E0= -.11247566E+03 d E =-.314991E-02 mag= 1.8859
curvature: -2.29 expect dE=-0.240E-01 dE for cont linesearch -0.112E-05
trial: gam= 0.83092 g(F)= 0.105E-01 g(S)= 0.000E+00 ort = 0.241E-03 (trialstep = 0.229E+00)
search vector abs. value= 0.926E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112478228689E+03 -0.15918E-02 -0.33795E-01 216 0.224E+00 0.154E-01
DAV: 2 -0.112478640900E+03 -0.41221E-03 -0.80449E-03 232 0.304E-01 0.185E-01
DAV: 3 -0.112478666415E+03 -0.25516E-04 -0.54080E-04 224 0.909E-02 0.723E-02
DAV: 4 -0.112478713896E+03 -0.47481E-04 -0.16865E-04 244 0.588E-02 0.841E-02
DAV: 5 -0.112478800315E+03 -0.86419E-04 -0.26944E-04 240 0.614E-02 0.140E-01
DAV: 6 -0.112478686353E+03 0.11396E-03 -0.12230E-04 228 0.423E-02 0.193E-02
DAV: 7 -0.112478805228E+03 -0.11887E-03 -0.22356E-05 196 0.186E-02 0.113E-02
DAV: 8 -0.112478825610E+03 -0.20382E-04 -0.55947E-06 204 0.870E-03 0.859E-03
DAV: 9 -0.112478834965E+03 -0.93547E-05 -0.13531E-06 180 0.521E-03
121 F= -.11247883E+03 E0= -.11247787E+03 d E =-.219490E-02 mag= 1.8855
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002195 1 .order -0.002181 -0.002446 -0.001916
step: 0.9155(harm= 1.0568) dis= 0.01900 next Energy= -112.482288 (dE=-0.565E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112476904762E+03 0.19208E-02 -0.30415E+00 208 0.671E+00 0.465E-01
DAV: 2 -0.112480912769E+03 -0.40080E-02 -0.73481E-02 232 0.917E-01 0.586E-01
DAV: 3 -0.112481007217E+03 -0.94447E-04 -0.51483E-03 224 0.278E-01 0.221E-01
DAV: 4 -0.112481590737E+03 -0.58352E-03 -0.14825E-03 260 0.174E-01 0.236E-01
DAV: 5 -0.112482124465E+03 -0.53373E-03 -0.23663E-03 236 0.181E-01 0.426E-01
DAV: 6 -0.112481133393E+03 0.99107E-03 -0.10731E-03 236 0.123E-01 0.706E-02
DAV: 7 -0.112482053236E+03 -0.91984E-03 -0.19676E-04 236 0.556E-02 0.339E-02
DAV: 8 -0.112482151650E+03 -0.98414E-04 -0.51875E-05 248 0.245E-02 0.232E-02
DAV: 9 -0.112482184826E+03 -0.33176E-04 -0.11042E-05 196 0.144E-02 0.171E-02
DAV: 10 -0.112482235835E+03 -0.51009E-04 -0.86966E-06 196 0.108E-02 0.125E-02
DAV: 11 -0.112482289072E+03 -0.53236E-04 -0.67727E-06 192 0.126E-02 0.935E-03
DAV: 12 -0.112482305983E+03 -0.16911E-04 -0.56960E-06 216 0.850E-03 0.393E-03
DAV: 13 -0.112482315225E+03 -0.92423E-05 -0.80711E-07 216 0.377E-03
122 F= -.11248232E+03 E0= -.11248133E+03 d E =-.567516E-02 mag= 1.8845
curvature: -4.44 expect dE=-0.332E-01 dE for cont linesearch -0.143E-03
ZBRENT: extrapolating
opt : 1.0935 next Energy= -112.482469 (dE=-0.583E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112482119335E+03 0.18665E-03 -0.20445E-01 232 0.174E+00 0.121E-01
DAV: 2 -0.112482351963E+03 -0.23263E-03 -0.49020E-03 236 0.238E-01 0.151E-01
DAV: 3 -0.112482379007E+03 -0.27044E-04 -0.34443E-04 224 0.723E-02 0.567E-02
DAV: 4 -0.112482417131E+03 -0.38125E-04 -0.11126E-04 248 0.471E-02 0.706E-02
DAV: 5 -0.112482456525E+03 -0.39394E-04 -0.17179E-04 236 0.483E-02 0.109E-01
DAV: 6 -0.112482393580E+03 0.62945E-04 -0.73777E-05 236 0.331E-02 0.148E-02
DAV: 7 -0.112482466562E+03 -0.72982E-04 -0.14332E-05 196 0.146E-02 0.890E-03
DAV: 8 -0.112482480673E+03 -0.14111E-04 -0.35479E-06 188 0.666E-03 0.712E-03
DAV: 9 -0.112482487686E+03 -0.70136E-05 -0.87749E-07 188 0.402E-03
123 F= -.11248249E+03 E0= -.11248154E+03 d E =-.584762E-02 mag= 1.8841
curvature: -4.78 expect dE=-0.493E-01 dE for cont linesearch -0.529E-07
trial: gam= 1.01457 g(F)= 0.103E-01 g(S)= 0.000E+00 ort =-0.320E-04 (trialstep = 0.352E+00)
search vector abs. value= 0.106E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112483073686E+03 -0.59301E-03 -0.10895E+00 208 0.403E+00 0.344E-01
DAV: 2 -0.112482095494E+03 0.97819E-03 -0.29159E-02 248 0.605E-01 0.537E-01
DAV: 3 -0.112483644422E+03 -0.15489E-02 -0.33695E-03 232 0.213E-01 0.199E-01
DAV: 4 -0.112484540918E+03 -0.89650E-03 -0.18556E-03 244 0.151E-01 0.337E-01
DAV: 5 -0.112484079541E+03 0.46138E-03 -0.94620E-04 240 0.113E-01 0.120E-01
DAV: 6 -0.112484604538E+03 -0.52500E-03 -0.27330E-04 236 0.647E-02 0.294E-02
DAV: 7 -0.112484696248E+03 -0.91711E-04 -0.45700E-05 232 0.241E-02 0.171E-02
DAV: 8 -0.112484737557E+03 -0.41309E-04 -0.11392E-05 200 0.119E-02 0.119E-02
DAV: 9 -0.112484753769E+03 -0.16212E-04 -0.29385E-06 208 0.647E-03 0.937E-03
DAV: 10 -0.112484784780E+03 -0.31011E-04 -0.35498E-06 208 0.722E-03 0.449E-03
DAV: 11 -0.112484804612E+03 -0.19832E-04 -0.19912E-06 208 0.500E-03 0.316E-03
DAV: 12 -0.112484809646E+03 -0.50337E-05 -0.11328E-06 216 0.345E-03
124 F= -.11248481E+03 E0= -.11248382E+03 d E =-.232196E-02 mag= 1.8819
trial-energy change: -0.002322 1 .order -0.002319 -0.003624 -0.001014
step: 0.4893(harm= 0.4893) dis= 0.00931 next Energy= -112.485003 (dE=-0.252E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112484740131E+03 0.64481E-04 -0.16427E-01 216 0.156E+00 0.132E-01
DAV: 2 -0.112484540177E+03 0.19995E-03 -0.43358E-03 244 0.233E-01 0.209E-01
DAV: 3 -0.112484793557E+03 -0.25338E-03 -0.49339E-04 232 0.815E-02 0.696E-02
DAV: 4 -0.112484944537E+03 -0.15098E-03 -0.22671E-04 244 0.543E-02 0.109E-01
DAV: 5 -0.112484894598E+03 0.49938E-04 -0.13308E-04 232 0.433E-02 0.561E-02
DAV: 6 -0.112484962884E+03 -0.68285E-04 -0.41345E-05 228 0.254E-02 0.106E-02
DAV: 7 -0.112484986168E+03 -0.23284E-04 -0.69919E-06 192 0.993E-03 0.619E-03
DAV: 8 -0.112484996584E+03 -0.10416E-04 -0.21182E-06 188 0.519E-03 0.493E-03
DAV: 9 -0.112485002498E+03 -0.59142E-05 -0.57091E-07 192 0.283E-03
125 F= -.11248500E+03 E0= -.11248400E+03 d E =-.251481E-02 mag= 1.8808
curvature: -2.51 expect dE=-0.184E-01 dE for cont linesearch -0.162E-06
trial: gam= 0.70606 g(F)= 0.734E-02 g(S)= 0.000E+00 ort =-0.826E-04 (trialstep = 0.380E+00)
search vector abs. value= 0.598E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112485509061E+03 -0.51248E-03 -0.82041E-01 216 0.355E+00 0.319E-01
DAV: 2 -0.112484426931E+03 0.10821E-02 -0.23191E-02 248 0.558E-01 0.545E-01
DAV: 3 -0.112485695620E+03 -0.12687E-02 -0.31094E-03 236 0.205E-01 0.207E-01
DAV: 4 -0.112486371063E+03 -0.67544E-03 -0.17999E-03 244 0.143E-01 0.298E-01
DAV: 5 -0.112486293045E+03 0.78018E-04 -0.73715E-04 240 0.997E-02 0.102E-01
DAV: 6 -0.112486603672E+03 -0.31063E-03 -0.18910E-04 220 0.555E-02 0.235E-02
DAV: 7 -0.112486671641E+03 -0.67969E-04 -0.31781E-05 232 0.205E-02 0.140E-02
DAV: 8 -0.112486718561E+03 -0.46920E-04 -0.58495E-06 180 0.892E-03 0.826E-03
DAV: 9 -0.112486742749E+03 -0.24187E-04 -0.15228E-06 192 0.508E-03 0.455E-03
DAV: 10 -0.112486765072E+03 -0.22323E-04 -0.10613E-06 184 0.481E-03 0.191E-03
DAV: 11 -0.112486777627E+03 -0.12555E-04 -0.77186E-07 232 0.284E-03 0.169E-03
DAV: 12 -0.112486780046E+03 -0.24187E-05 -0.18943E-07 224 0.141E-03
126 F= -.11248678E+03 E0= -.11248573E+03 d E =-.177755E-02 mag= 1.8798
trial-energy change: -0.001778 1 .order -0.001777 -0.002767 -0.000788
step: 0.5309(harm= 0.5309) dis= 0.00716 next Energy= -112.486937 (dE=-0.193E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112486732161E+03 0.45466E-04 -0.12983E-01 208 0.141E+00 0.124E-01
DAV: 2 -0.112486487414E+03 0.24475E-03 -0.36122E-03 248 0.220E-01 0.219E-01
DAV: 3 -0.112486720903E+03 -0.23349E-03 -0.47820E-04 240 0.804E-02 0.741E-02
DAV: 4 -0.112486865435E+03 -0.14453E-03 -0.23962E-04 240 0.533E-02 0.101E-01
DAV: 5 -0.112486862421E+03 0.30146E-05 -0.10717E-04 232 0.387E-02 0.469E-02
DAV: 6 -0.112486902722E+03 -0.40301E-04 -0.29742E-05 228 0.223E-02 0.896E-03
DAV: 7 -0.112486918879E+03 -0.16157E-04 -0.48150E-06 192 0.843E-03 0.499E-03
DAV: 8 -0.112486931516E+03 -0.12637E-04 -0.13487E-06 176 0.404E-03 0.341E-03
DAV: 9 -0.112486938168E+03 -0.66517E-05 -0.30431E-07 192 0.211E-03
127 F= -.11248694E+03 E0= -.11248586E+03 d E =-.193567E-02 mag= 1.8793
curvature: -2.18 expect dE=-0.981E-02 dE for cont linesearch -0.176E-06
trial: gam= 0.60503 g(F)= 0.450E-02 g(S)= 0.000E+00 ort =-0.694E-04 (trialstep = 0.410E+00)
search vector abs. value= 0.263E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112487514778E+03 -0.58326E-03 -0.38051E-01 208 0.245E+00 0.162E-01
DAV: 2 -0.112487970093E+03 -0.45532E-03 -0.93029E-03 240 0.339E-01 0.101E-01
DAV: 3 -0.112488074927E+03 -0.10483E-03 -0.38150E-04 240 0.817E-02 0.647E-02
DAV: 4 -0.112488128393E+03 -0.53466E-04 -0.17137E-04 248 0.537E-02 0.531E-02
DAV: 5 -0.112488100895E+03 0.27499E-04 -0.15681E-04 236 0.464E-02 0.139E-01
DAV: 6 -0.112488073580E+03 0.27314E-04 -0.12107E-04 236 0.417E-02 0.282E-02
DAV: 7 -0.112488190552E+03 -0.11697E-03 -0.39636E-05 256 0.212E-02 0.203E-02
DAV: 8 -0.112488219920E+03 -0.29368E-04 -0.80193E-06 208 0.990E-03 0.101E-02
DAV: 9 -0.112488227413E+03 -0.74933E-05 -0.13765E-06 184 0.447E-03
128 F= -.11248823E+03 E0= -.11248708E+03 d E =-.128925E-02 mag= 1.8800
trial-energy change: -0.001289 1 .order -0.001332 -0.001827 -0.000836
step: 0.7559(harm= 0.7559) dis= 0.00679 next Energy= -112.488622 (dE=-0.168E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112488072984E+03 0.14694E-03 -0.27081E-01 224 0.207E+00 0.139E-01
DAV: 2 -0.112488385953E+03 -0.31297E-03 -0.66810E-03 236 0.288E-01 0.869E-02
DAV: 3 -0.112488454948E+03 -0.68995E-04 -0.29062E-04 240 0.711E-02 0.552E-02
DAV: 4 -0.112488500169E+03 -0.45221E-04 -0.11342E-04 232 0.440E-02 0.434E-02
DAV: 5 -0.112488487119E+03 0.13050E-04 -0.11776E-04 236 0.398E-02 0.126E-01
DAV: 6 -0.112488456387E+03 0.30732E-04 -0.94445E-05 236 0.368E-02 0.230E-02
DAV: 7 -0.112488556315E+03 -0.99927E-04 -0.25549E-05 248 0.181E-02 0.156E-02
DAV: 8 -0.112488583322E+03 -0.27007E-04 -0.63336E-06 208 0.906E-03 0.738E-03
DAV: 9 -0.112488591267E+03 -0.79450E-05 -0.98973E-07 208 0.383E-03
129 F= -.11248859E+03 E0= -.11248739E+03 d E =-.165310E-02 mag= 1.8808
curvature: -2.23 expect dE=-0.108E-01 dE for cont linesearch -0.382E-06
trial: gam= 1.04820 g(F)= 0.485E-02 g(S)= 0.000E+00 ort = 0.671E-04 (trialstep = 0.372E+00)
search vector abs. value= 0.339E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112489285309E+03 -0.70199E-03 -0.37306E-01 224 0.244E+00 0.179E-01
DAV: 2 -0.112489402775E+03 -0.11747E-03 -0.93617E-03 236 0.343E-01 0.240E-01
DAV: 3 -0.112489689193E+03 -0.28642E-03 -0.78038E-04 232 0.108E-01 0.776E-02
DAV: 4 -0.112489817871E+03 -0.12868E-03 -0.22640E-04 256 0.633E-02 0.934E-02
DAV: 5 -0.112489896058E+03 -0.78187E-04 -0.27029E-04 236 0.628E-02 0.141E-01
DAV: 6 -0.112489814970E+03 0.81088E-04 -0.13923E-04 236 0.429E-02 0.240E-02
DAV: 7 -0.112489976147E+03 -0.16118E-03 -0.30058E-05 224 0.199E-02 0.139E-02
DAV: 8 -0.112490001028E+03 -0.24881E-04 -0.71152E-06 200 0.753E-03 0.110E-02
DAV: 9 -0.112490008716E+03 -0.76884E-05 -0.15805E-06 192 0.520E-03
130 F= -.11249001E+03 E0= -.11248881E+03 d E =-.141745E-02 mag= 1.8816
trial-energy change: -0.001417 1 .order -0.001450 -0.001831 -0.001069
step: 0.8933(harm= 0.8933) dis= 0.01116 next Energy= -112.490791 (dE=-0.220E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112489312002E+03 0.68903E-03 -0.73308E-01 212 0.342E+00 0.253E-01
DAV: 2 -0.112489589291E+03 -0.27729E-03 -0.18561E-02 244 0.482E-01 0.339E-01
DAV: 3 -0.112490178254E+03 -0.58896E-03 -0.15749E-03 236 0.153E-01 0.110E-01
DAV: 4 -0.112490401320E+03 -0.22307E-03 -0.43948E-04 256 0.882E-02 0.125E-01
DAV: 5 -0.112490535476E+03 -0.13416E-03 -0.52257E-04 240 0.880E-02 0.200E-01
DAV: 6 -0.112490350087E+03 0.18539E-03 -0.28142E-04 236 0.605E-02 0.373E-02
DAV: 7 -0.112490656410E+03 -0.30632E-03 -0.65116E-05 228 0.284E-02 0.204E-02
DAV: 8 -0.112490693260E+03 -0.36851E-04 -0.13549E-05 200 0.100E-02 0.168E-02
DAV: 9 -0.112490707087E+03 -0.13827E-04 -0.37875E-06 184 0.786E-03 0.133E-02
DAV: 10 -0.112490769608E+03 -0.62520E-04 -0.12258E-05 200 0.127E-02 0.725E-03
DAV: 11 -0.112490808014E+03 -0.38406E-04 -0.39003E-06 188 0.938E-03 0.513E-03
DAV: 12 -0.112490824552E+03 -0.16538E-04 -0.19205E-06 200 0.532E-03 0.225E-03
DAV: 13 -0.112490833713E+03 -0.91611E-05 -0.38483E-07 232 0.243E-03
131 F= -.11249083E+03 E0= -.11248958E+03 d E =-.224245E-02 mag= 1.8827
curvature: -3.08 expect dE=-0.178E-01 dE for cont linesearch -0.743E-07
trial: gam= 1.19711 g(F)= 0.578E-02 g(S)= 0.000E+00 ort = 0.286E-04 (trialstep = 0.297E+00)
search vector abs. value= 0.545E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112491226627E+03 -0.40208E-03 -0.41269E-01 216 0.256E+00 0.171E-01
DAV: 2 -0.112491557712E+03 -0.33108E-03 -0.90556E-03 236 0.336E-01 0.122E-01
DAV: 3 -0.112491805294E+03 -0.24758E-03 -0.52450E-04 236 0.892E-02 0.942E-02
DAV: 4 -0.112491866497E+03 -0.61203E-04 -0.16020E-04 244 0.519E-02 0.455E-02
DAV: 5 -0.112491954131E+03 -0.87634E-04 -0.19394E-04 256 0.545E-02 0.102E-01
DAV: 6 -0.112491868849E+03 0.85282E-04 -0.10038E-04 236 0.378E-02 0.393E-02
DAV: 7 -0.112491976911E+03 -0.10806E-03 -0.20936E-05 208 0.177E-02 0.145E-02
DAV: 8 -0.112492007636E+03 -0.30725E-04 -0.93796E-06 196 0.856E-03 0.943E-03
DAV: 9 -0.112492018680E+03 -0.11044E-04 -0.13710E-06 224 0.503E-03 0.809E-03
DAV: 10 -0.112492056792E+03 -0.38112E-04 -0.42818E-06 200 0.950E-03 0.429E-03
DAV: 11 -0.112492075348E+03 -0.18555E-04 -0.12094E-06 216 0.450E-03 0.333E-03
DAV: 12 -0.112492089017E+03 -0.13669E-04 -0.14308E-06 192 0.487E-03 0.187E-03
DAV: 13 -0.112492095676E+03 -0.66591E-05 -0.36223E-07 232 0.230E-03
132 F= -.11249210E+03 E0= -.11249081E+03 d E =-.126196E-02 mag= 1.8829
trial-energy change: -0.001262 1 .order -0.001243 -0.001724 -0.000762
step: 0.5314(harm= 0.5314) dis= 0.00905 next Energy= -112.492378 (dE=-0.154E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112491861933E+03 0.22708E-03 -0.25868E-01 216 0.203E+00 0.135E-01
DAV: 2 -0.112492058595E+03 -0.19666E-03 -0.56719E-03 236 0.266E-01 0.994E-02
DAV: 3 -0.112492214498E+03 -0.15590E-03 -0.33479E-04 236 0.712E-02 0.738E-02
DAV: 4 -0.112492248494E+03 -0.33996E-04 -0.98227E-05 244 0.411E-02 0.365E-02
DAV: 5 -0.112492304682E+03 -0.56188E-04 -0.12697E-04 228 0.439E-02 0.842E-02
DAV: 6 -0.112492246963E+03 0.57719E-04 -0.63716E-05 224 0.304E-02 0.287E-02
DAV: 7 -0.112492319762E+03 -0.72799E-04 -0.12677E-05 196 0.141E-02 0.115E-02
DAV: 8 -0.112492341042E+03 -0.21281E-04 -0.60261E-06 176 0.712E-03 0.729E-03
DAV: 9 -0.112492349804E+03 -0.87622E-05 -0.10034E-06 208 0.425E-03
133 F= -.11249235E+03 E0= -.11249105E+03 d E =-.151609E-02 mag= 1.8829
curvature: -2.49 expect dE=-0.102E-01 dE for cont linesearch -0.837E-07
trial: gam= 0.72159 g(F)= 0.412E-02 g(S)= 0.000E+00 ort =-0.428E-04 (trialstep = 0.344E+00)
search vector abs. value= 0.324E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112492735300E+03 -0.39426E-03 -0.33779E-01 228 0.229E+00 0.171E-01
DAV: 2 -0.112492775225E+03 -0.39925E-04 -0.77108E-03 232 0.308E-01 0.179E-01
DAV: 3 -0.112493116198E+03 -0.34097E-03 -0.58255E-04 232 0.914E-02 0.816E-02
DAV: 4 -0.112493163149E+03 -0.46951E-04 -0.13072E-04 256 0.478E-02 0.692E-02
DAV: 5 -0.112493239032E+03 -0.75883E-04 -0.29382E-04 236 0.623E-02 0.152E-01
DAV: 6 -0.112493124988E+03 0.11404E-03 -0.15178E-04 228 0.447E-02 0.282E-02
DAV: 7 -0.112493305678E+03 -0.18069E-03 -0.33487E-05 220 0.203E-02 0.133E-02
DAV: 8 -0.112493328535E+03 -0.22857E-04 -0.67461E-06 196 0.693E-03 0.113E-02
DAV: 9 -0.112493346747E+03 -0.18212E-04 -0.23920E-06 192 0.527E-03 0.828E-03
DAV: 10 -0.112493393889E+03 -0.47142E-04 -0.41256E-06 188 0.828E-03 0.349E-03
DAV: 11 -0.112493409123E+03 -0.15234E-04 -0.17543E-06 200 0.449E-03 0.237E-03
DAV: 12 -0.112493417375E+03 -0.82520E-05 -0.42823E-07 216 0.230E-03
134 F= -.11249342E+03 E0= -.11249209E+03 d E =-.106757E-02 mag= 1.8837
trial-energy change: -0.001068 1 .order -0.001039 -0.001403 -0.000675
step: 0.6620(harm= 0.6620) dis= 0.00839 next Energy= -112.493702 (dE=-0.135E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112493161448E+03 0.24767E-03 -0.29023E-01 216 0.212E+00 0.158E-01
DAV: 2 -0.112493187289E+03 -0.25841E-04 -0.66066E-03 236 0.285E-01 0.169E-01
DAV: 3 -0.112493473624E+03 -0.28633E-03 -0.49978E-04 236 0.846E-02 0.740E-02
DAV: 4 -0.112493514040E+03 -0.40417E-04 -0.11039E-04 248 0.441E-02 0.646E-02
DAV: 5 -0.112493580813E+03 -0.66773E-04 -0.24815E-04 228 0.573E-02 0.139E-01
DAV: 6 -0.112493484858E+03 0.95955E-04 -0.12667E-04 224 0.408E-02 0.243E-02
DAV: 7 -0.112493640008E+03 -0.15515E-03 -0.26664E-05 216 0.183E-02 0.116E-02
DAV: 8 -0.112493660862E+03 -0.20854E-04 -0.52108E-06 200 0.635E-03 0.993E-03
DAV: 9 -0.112493677587E+03 -0.16725E-04 -0.19358E-06 184 0.482E-03 0.713E-03
DAV: 10 -0.112493720108E+03 -0.42521E-04 -0.27588E-06 188 0.689E-03 0.310E-03
DAV: 11 -0.112493733594E+03 -0.13486E-04 -0.12985E-06 200 0.386E-03 0.213E-03
DAV: 12 -0.112493740554E+03 -0.69602E-05 -0.32313E-07 216 0.200E-03
135 F= -.11249374E+03 E0= -.11249241E+03 d E =-.139075E-02 mag= 1.8848
curvature: -2.63 expect dE=-0.135E-01 dE for cont linesearch -0.279E-07
trial: gam= 1.23511 g(F)= 0.516E-02 g(S)= 0.000E+00 ort = 0.185E-04 (trialstep = 0.242E+00)
search vector abs. value= 0.546E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112494325956E+03 -0.59236E-03 -0.26661E-01 216 0.198E+00 0.155E-01
DAV: 2 -0.112494285544E+03 0.40412E-04 -0.60361E-03 228 0.269E-01 0.179E-01
DAV: 3 -0.112494637982E+03 -0.35244E-03 -0.44083E-04 224 0.806E-02 0.700E-02
DAV: 4 -0.112494726267E+03 -0.88285E-04 -0.14456E-04 252 0.461E-02 0.787E-02
DAV: 5 -0.112494691476E+03 0.34791E-04 -0.20351E-04 236 0.532E-02 0.140E-01
DAV: 6 -0.112494650682E+03 0.40793E-04 -0.13328E-04 228 0.422E-02 0.168E-02
DAV: 7 -0.112494785705E+03 -0.13502E-03 -0.27024E-05 224 0.169E-02 0.105E-02
DAV: 8 -0.112494802559E+03 -0.16854E-04 -0.43774E-06 208 0.599E-03 0.967E-03
DAV: 9 -0.112494823569E+03 -0.21010E-04 -0.27922E-06 200 0.584E-03 0.571E-03
DAV: 10 -0.112494852448E+03 -0.28879E-04 -0.22428E-06 192 0.570E-03 0.269E-03
DAV: 11 -0.112494862071E+03 -0.96230E-05 -0.12172E-06 204 0.391E-03
136 F= -.11249486E+03 E0= -.11249353E+03 d E =-.112152E-02 mag= 1.8861
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001122 1 .order -0.001112 -0.001252 -0.000973
step: 0.9661(harm= 1.0849) dis= 0.01545 next Energy= -112.496551 (dE=-0.281E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112491646079E+03 0.32064E-02 -0.23995E+00 216 0.594E+00 0.466E-01
DAV: 2 -0.112492419224E+03 -0.77315E-03 -0.55054E-02 244 0.811E-01 0.549E-01
DAV: 3 -0.112494916085E+03 -0.24969E-02 -0.41090E-03 232 0.244E-01 0.211E-01
DAV: 4 -0.112495609090E+03 -0.69300E-03 -0.12421E-03 252 0.137E-01 0.213E-01
DAV: 5 -0.112495487997E+03 0.12109E-03 -0.15562E-03 228 0.151E-01 0.392E-01
DAV: 6 -0.112495198709E+03 0.28929E-03 -0.10831E-03 224 0.120E-01 0.693E-02
DAV: 7 -0.112496033724E+03 -0.83501E-03 -0.22118E-04 240 0.500E-02 0.286E-02
DAV: 8 -0.112496109665E+03 -0.75941E-04 -0.34665E-05 224 0.154E-02 0.259E-02
DAV: 9 -0.112496192446E+03 -0.82782E-04 -0.18217E-05 200 0.138E-02 0.171E-02
DAV: 10 -0.112496312872E+03 -0.12043E-03 -0.15809E-05 204 0.150E-02 0.795E-03
DAV: 11 -0.112496353984E+03 -0.41112E-04 -0.88933E-06 200 0.103E-02 0.465E-03
DAV: 12 -0.112496375694E+03 -0.21710E-04 -0.11685E-06 184 0.431E-03 0.268E-03
DAV: 13 -0.112496410754E+03 -0.35060E-04 -0.81251E-07 184 0.332E-03 0.111E-03
DAV: 14 -0.112496440806E+03 -0.30052E-04 -0.36612E-07 200 0.194E-03 0.106E-03
DAV: 15 -0.112496470743E+03 -0.29937E-04 -0.39418E-07 200 0.196E-03 0.560E-04
DAV: 16 -0.112496501602E+03 -0.30860E-04 -0.42495E-07 216 0.179E-03 0.466E-04
DAV: 17 -0.112496518885E+03 -0.17283E-04 -0.24812E-07 200 0.132E-03 0.245E-04
DAV: 18 -0.112496528121E+03 -0.92363E-05 -0.13916E-07 224 0.907E-04
137 F= -.11249653E+03 E0= -.11249525E+03 d E =-.278757E-02 mag= 1.8909
curvature: -5.61 expect dE=-0.358E-01 dE for cont linesearch -0.276E-04
trial: gam= 1.12202 g(F)= 0.638E-02 g(S)= 0.000E+00 ort = 0.518E-03 (trialstep = 0.277E+00)
search vector abs. value= 0.763E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112497138341E+03 -0.61946E-03 -0.49340E-01 216 0.264E+00 0.191E-01
DAV: 2 -0.112497405451E+03 -0.26711E-03 -0.10274E-02 232 0.343E-01 0.135E-01
DAV: 3 -0.112497873155E+03 -0.46770E-03 -0.50385E-04 228 0.905E-02 0.107E-01
DAV: 4 -0.112497910169E+03 -0.37014E-04 -0.17334E-04 236 0.520E-02 0.504E-02
DAV: 5 -0.112497948149E+03 -0.37980E-04 -0.17822E-04 256 0.506E-02 0.119E-01
DAV: 6 -0.112497883551E+03 0.64598E-04 -0.12579E-04 232 0.410E-02 0.355E-02
DAV: 7 -0.112498001276E+03 -0.11773E-03 -0.25659E-05 220 0.183E-02 0.111E-02
DAV: 8 -0.112498021454E+03 -0.20178E-04 -0.56436E-06 208 0.657E-03 0.998E-03
DAV: 9 -0.112498041886E+03 -0.20431E-04 -0.22067E-06 184 0.594E-03 0.612E-03
DAV: 10 -0.112498070721E+03 -0.28835E-04 -0.21337E-06 200 0.586E-03 0.323E-03
DAV: 11 -0.112498074828E+03 -0.41074E-05 -0.10536E-06 204 0.399E-03
138 F= -.11249807E+03 E0= -.11249681E+03 d E =-.154671E-02 mag= 1.8917
trial-energy change: -0.001547 1 .order -0.001564 -0.001925 -0.001202
step: 0.7361(harm= 0.7361) dis= 0.01374 next Energy= -112.499090 (dE=-0.256E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112496429538E+03 0.16412E-02 -0.13610E+00 216 0.438E+00 0.318E-01
DAV: 2 -0.112497346768E+03 -0.91723E-03 -0.28450E-02 228 0.570E-01 0.230E-01
DAV: 3 -0.112498504355E+03 -0.11576E-02 -0.14522E-03 228 0.152E-01 0.183E-01
DAV: 4 -0.112498587110E+03 -0.82755E-04 -0.48242E-04 228 0.864E-02 0.875E-02
DAV: 5 -0.112498729297E+03 -0.14219E-03 -0.54624E-04 236 0.881E-02 0.216E-01
DAV: 6 -0.112498537218E+03 0.19208E-03 -0.38080E-04 228 0.710E-02 0.565E-02
DAV: 7 -0.112498859189E+03 -0.32197E-03 -0.72046E-05 228 0.313E-02 0.177E-02
DAV: 8 -0.112498906452E+03 -0.47263E-04 -0.14899E-05 216 0.104E-02 0.156E-02
DAV: 9 -0.112498955036E+03 -0.48585E-04 -0.52487E-06 192 0.904E-03 0.976E-03
DAV: 10 -0.112499018323E+03 -0.63286E-04 -0.45500E-06 208 0.853E-03 0.482E-03
DAV: 11 -0.112499029287E+03 -0.10964E-04 -0.24089E-06 204 0.595E-03 0.292E-03
DAV: 12 -0.112499039927E+03 -0.10639E-04 -0.73731E-07 192 0.334E-03 0.143E-03
DAV: 13 -0.112499052352E+03 -0.12425E-04 -0.19569E-07 200 0.165E-03 0.844E-04
DAV: 14 -0.112499072355E+03 -0.20004E-04 -0.21011E-07 200 0.147E-03 0.437E-04
DAV: 15 -0.112499085489E+03 -0.13134E-04 -0.12123E-07 216 0.101E-03 0.361E-04
DAV: 16 -0.112499095747E+03 -0.10258E-04 -0.88756E-08 200 0.827E-04 0.311E-04
DAV: 17 -0.112499109061E+03 -0.13314E-04 -0.20407E-07 208 0.111E-03 0.295E-04
DAV: 18 -0.112499112001E+03 -0.29404E-05 -0.58738E-08 232 0.694E-04
139 F= -.11249911E+03 E0= -.11249786E+03 d E =-.258388E-02 mag= 1.8932
curvature: -4.04 expect dE=-0.182E-01 dE for cont linesearch -0.287E-06
trial: gam= 0.86620 g(F)= 0.452E-02 g(S)= 0.000E+00 ort = 0.736E-04 (trialstep = 0.369E+00)
search vector abs. value= 0.619E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112498902874E+03 0.20619E-03 -0.75298E-01 232 0.324E+00 0.240E-01
DAV: 2 -0.112499296079E+03 -0.39321E-03 -0.16003E-02 244 0.430E-01 0.227E-01
DAV: 3 -0.112500014513E+03 -0.71843E-03 -0.97160E-04 228 0.121E-01 0.122E-01
DAV: 4 -0.112500130188E+03 -0.11567E-03 -0.25584E-04 236 0.612E-02 0.912E-02
DAV: 5 -0.112500074891E+03 0.55297E-04 -0.42257E-04 244 0.779E-02 0.211E-01
DAV: 6 -0.112499953783E+03 0.12111E-03 -0.30570E-04 228 0.634E-02 0.288E-02
DAV: 7 -0.112500202677E+03 -0.24889E-03 -0.46990E-05 256 0.251E-02 0.133E-02
DAV: 8 -0.112500228147E+03 -0.25469E-04 -0.74538E-06 200 0.764E-03 0.114E-02
DAV: 9 -0.112500257102E+03 -0.28955E-04 -0.27321E-06 208 0.606E-03 0.693E-03
DAV: 10 -0.112500286279E+03 -0.29177E-04 -0.21849E-06 200 0.634E-03 0.315E-03
DAV: 11 -0.112500291056E+03 -0.47775E-05 -0.11244E-06 212 0.361E-03
140 F= -.11250029E+03 E0= -.11249908E+03 d E =-.117906E-02 mag= 1.8945
trial-energy change: -0.001179 1 .order -0.001213 -0.001688 -0.000738
step: 0.6549(harm= 0.6549) dis= 0.01067 next Energy= -112.500612 (dE=-0.150E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112499713458E+03 0.57282E-03 -0.45480E-01 224 0.252E+00 0.186E-01
DAV: 2 -0.112499952078E+03 -0.23862E-03 -0.96512E-03 252 0.334E-01 0.177E-01
DAV: 3 -0.112500370042E+03 -0.41796E-03 -0.58868E-04 232 0.944E-02 0.931E-02
DAV: 4 -0.112500443839E+03 -0.73797E-04 -0.15264E-04 232 0.476E-02 0.703E-02
DAV: 5 -0.112500405599E+03 0.38240E-04 -0.25132E-04 244 0.603E-02 0.161E-01
DAV: 6 -0.112500335532E+03 0.70067E-04 -0.18229E-04 232 0.490E-02 0.207E-02
DAV: 7 -0.112500491386E+03 -0.15585E-03 -0.27244E-05 232 0.192E-02 0.102E-02
DAV: 8 -0.112500511925E+03 -0.20539E-04 -0.42827E-06 200 0.600E-03 0.863E-03
DAV: 9 -0.112500538014E+03 -0.26089E-04 -0.15908E-06 200 0.486E-03 0.501E-03
DAV: 10 -0.112500564101E+03 -0.26087E-04 -0.12497E-06 208 0.474E-03 0.234E-03
DAV: 11 -0.112500568568E+03 -0.44670E-05 -0.58505E-07 212 0.262E-03
141 F= -.11250057E+03 E0= -.11249939E+03 d E =-.145657E-02 mag= 1.8957
curvature: -4.43 expect dE=-0.219E-01 dE for cont linesearch -0.248E-06
trial: gam= 1.03120 g(F)= 0.494E-02 g(S)= 0.000E+00 ort =-0.589E-04 (trialstep = 0.373E+00)
search vector abs. value= 0.707E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112500319425E+03 0.24468E-03 -0.86639E-01 216 0.355E+00 0.299E-01
DAV: 2 -0.112499804746E+03 0.51468E-03 -0.20931E-02 244 0.504E-01 0.473E-01
DAV: 3 -0.112500792622E+03 -0.98788E-03 -0.21136E-03 224 0.171E-01 0.138E-01
DAV: 4 -0.112501336351E+03 -0.54373E-03 -0.75087E-04 256 0.992E-02 0.166E-01
DAV: 5 -0.112501254534E+03 0.81817E-04 -0.63423E-04 224 0.980E-02 0.182E-01
DAV: 6 -0.112501331241E+03 -0.76707E-04 -0.31315E-04 228 0.655E-02 0.350E-02
DAV: 7 -0.112501583780E+03 -0.25254E-03 -0.59256E-05 248 0.264E-02 0.159E-02
DAV: 8 -0.112501623712E+03 -0.39932E-04 -0.86312E-06 216 0.883E-03 0.131E-02
DAV: 9 -0.112501666343E+03 -0.42631E-04 -0.49562E-06 208 0.810E-03 0.902E-03
DAV: 10 -0.112501728918E+03 -0.62576E-04 -0.25313E-06 200 0.632E-03 0.358E-03
DAV: 11 -0.112501746109E+03 -0.17191E-04 -0.14347E-06 216 0.396E-03 0.241E-03
DAV: 12 -0.112501757558E+03 -0.11449E-04 -0.30734E-07 200 0.189E-03 0.139E-03
DAV: 13 -0.112501779529E+03 -0.21971E-04 -0.26546E-07 200 0.175E-03 0.623E-04
DAV: 14 -0.112501798113E+03 -0.18584E-04 -0.16547E-07 216 0.137E-03 0.754E-04
DAV: 15 -0.112501816674E+03 -0.18560E-04 -0.18357E-07 208 0.145E-03 0.331E-04
DAV: 16 -0.112501833945E+03 -0.17272E-04 -0.21108E-07 208 0.137E-03 0.229E-04
DAV: 17 -0.112501843139E+03 -0.91934E-05 -0.11441E-07 224 0.936E-04
142 F= -.11250184E+03 E0= -.11250077E+03 d E =-.127457E-02 mag= 1.8993
trial-energy change: -0.001275 1 .order -0.001251 -0.001821 -0.000681
step: 0.5958(harm= 0.5958) dis= 0.00960 next Energy= -112.502023 (dE=-0.145E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112501512631E+03 0.32131E-03 -0.30870E-01 224 0.212E+00 0.180E-01
DAV: 2 -0.112501242403E+03 0.27023E-03 -0.74862E-03 252 0.302E-01 0.284E-01
DAV: 3 -0.112501641077E+03 -0.39867E-03 -0.77205E-04 240 0.104E-01 0.844E-02
DAV: 4 -0.112501838948E+03 -0.19787E-03 -0.29800E-04 256 0.618E-02 0.106E-01
DAV: 5 -0.112501796239E+03 0.42709E-04 -0.24035E-04 236 0.598E-02 0.105E-01
DAV: 6 -0.112501836214E+03 -0.39975E-04 -0.10671E-04 232 0.392E-02 0.183E-02
DAV: 7 -0.112501932270E+03 -0.96057E-04 -0.21064E-05 240 0.157E-02 0.912E-03
DAV: 8 -0.112501950609E+03 -0.18338E-04 -0.30691E-06 208 0.557E-03 0.737E-03
DAV: 9 -0.112501967695E+03 -0.17087E-04 -0.13337E-06 208 0.443E-03 0.458E-03
DAV: 10 -0.112501994679E+03 -0.26983E-04 -0.82708E-07 208 0.354E-03 0.192E-03
DAV: 11 -0.112502002761E+03 -0.80825E-05 -0.39893E-07 200 0.214E-03
143 F= -.11250200E+03 E0= -.11250100E+03 d E =-.143419E-02 mag= 1.9010
curvature: -4.31 expect dE=-0.213E-01 dE for cont linesearch -0.543E-06
trial: gam= 0.97545 g(F)= 0.493E-02 g(S)= 0.000E+00 ort =-0.943E-04 (trialstep = 0.410E+00)
search vector abs. value= 0.720E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112501742399E+03 0.25228E-03 -0.94679E-01 216 0.376E+00 0.297E-01
DAV: 2 -0.112501468469E+03 0.27393E-03 -0.21229E-02 252 0.512E-01 0.432E-01
DAV: 3 -0.112502446859E+03 -0.97839E-03 -0.18692E-03 232 0.167E-01 0.140E-01
DAV: 4 -0.112502838181E+03 -0.39132E-03 -0.71156E-04 256 0.103E-01 0.157E-01
DAV: 5 -0.112502872270E+03 -0.34089E-04 -0.67708E-04 232 0.992E-02 0.205E-01
DAV: 6 -0.112502864546E+03 0.77240E-05 -0.35266E-04 228 0.692E-02 0.356E-02
DAV: 7 -0.112503140653E+03 -0.27611E-03 -0.54535E-05 240 0.271E-02 0.141E-02
DAV: 8 -0.112503195589E+03 -0.54936E-04 -0.82395E-06 192 0.877E-03 0.108E-02
DAV: 9 -0.112503246977E+03 -0.51388E-04 -0.30697E-06 200 0.681E-03 0.741E-03
DAV: 10 -0.112503309905E+03 -0.62928E-04 -0.20465E-06 192 0.505E-03 0.277E-03
DAV: 11 -0.112503325404E+03 -0.15498E-04 -0.83594E-07 216 0.302E-03 0.208E-03
DAV: 12 -0.112503337204E+03 -0.11800E-04 -0.25116E-07 208 0.170E-03 0.113E-03
DAV: 13 -0.112503358444E+03 -0.21239E-04 -0.21471E-07 200 0.151E-03 0.671E-04
DAV: 14 -0.112503377261E+03 -0.18817E-04 -0.15429E-07 208 0.126E-03 0.769E-04
DAV: 15 -0.112503393106E+03 -0.15845E-04 -0.16040E-07 216 0.124E-03 0.310E-04
DAV: 16 -0.112503407628E+03 -0.14522E-04 -0.17311E-07 208 0.113E-03 0.207E-04
DAV: 17 -0.112503416314E+03 -0.86859E-05 -0.10877E-07 216 0.852E-04
144 F= -.11250342E+03 E0= -.11250251E+03 d E =-.141355E-02 mag= 1.9041
trial-energy change: -0.001414 1 .order -0.001370 -0.001983 -0.000758
step: 0.6033(harm= 0.6635) dis= 0.00872 next Energy= -112.503599 (dE=-0.160E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112503290728E+03 0.11690E-03 -0.21050E-01 248 0.177E+00 0.141E-01
DAV: 2 -0.112503169191E+03 0.12154E-03 -0.47322E-03 252 0.242E-01 0.206E-01
DAV: 3 -0.112503415017E+03 -0.24583E-03 -0.43286E-04 240 0.796E-02 0.677E-02
DAV: 4 -0.112503493211E+03 -0.78194E-04 -0.17624E-04 256 0.503E-02 0.807E-02
DAV: 5 -0.112503498779E+03 -0.55682E-05 -0.16610E-04 236 0.488E-02 0.942E-02
DAV: 6 -0.112503500938E+03 -0.21590E-05 -0.78115E-05 236 0.335E-02
145 F= -.11250350E+03 E0= -.11250273E+03 d E =-.149818E-02 mag= 1.9049
curvature: -4.66 expect dE=-0.101E-01 dE for cont linesearch -0.211E-04
ZBRENT: extrapolating
opt : 0.6897 next Energy= -112.503526 (dE=-0.152E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112503512393E+03 -0.13614E-04 -0.42008E-02 248 0.793E-01 0.654E-02
DAV: 2 -0.112503505650E+03 0.67428E-05 -0.97319E-04 244 0.110E-01 0.986E-02
DAV: 3 -0.112503541596E+03 -0.35945E-04 -0.95412E-05 232 0.375E-02 0.319E-02
DAV: 4 -0.112503560045E+03 -0.18449E-04 -0.40411E-05 240 0.240E-02 0.398E-02
DAV: 5 -0.112503576818E+03 -0.16773E-04 -0.35985E-05 232 0.229E-02 0.404E-02
DAV: 6 -0.112503584535E+03 -0.77171E-05 -0.15295E-05 228 0.157E-02
146 F= -.11250358E+03 E0= -.11250278E+03 d E =-.158177E-02 mag= 1.9056
curvature: -5.45 expect dE=-0.149E-01 dE for cont linesearch -0.376E-06
trial: gam= 0.53291 g(F)= 0.273E-02 g(S)= 0.000E+00 ort =-0.705E-04 (trialstep = 0.466E+00)
search vector abs. value= 0.231E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112503835273E+03 -0.25846E-03 -0.33480E-01 224 0.228E+00 0.159E-01
DAV: 2 -0.112503967427E+03 -0.13215E-03 -0.67888E-03 212 0.296E-01 0.956E-02
DAV: 3 -0.112504163649E+03 -0.19622E-03 -0.31310E-04 264 0.756E-02 0.747E-02
DAV: 4 -0.112504218176E+03 -0.54527E-04 -0.16763E-04 240 0.512E-02 0.618E-02
DAV: 5 -0.112504245384E+03 -0.27208E-04 -0.84947E-05 232 0.340E-02 0.418E-02
DAV: 6 -0.112504289178E+03 -0.43794E-04 -0.46517E-05 236 0.256E-02 0.348E-02
DAV: 7 -0.112504352100E+03 -0.62921E-04 -0.14916E-05 220 0.150E-02 0.849E-03
DAV: 8 -0.112504398845E+03 -0.46745E-04 -0.23646E-06 184 0.635E-03 0.410E-03
DAV: 9 -0.112504432372E+03 -0.33527E-04 -0.69155E-07 200 0.350E-03 0.265E-03
DAV: 10 -0.112504462999E+03 -0.30627E-04 -0.53023E-07 208 0.254E-03 0.100E-03
DAV: 11 -0.112504471925E+03 -0.89263E-05 -0.14041E-07 240 0.122E-03
147 F= -.11250447E+03 E0= -.11250367E+03 d E =-.887391E-03 mag= 1.9064
trial-energy change: -0.000887 1 .order -0.000851 -0.001255 -0.000447
step: 0.7238(harm= 0.7238) dis= 0.00686 next Energy= -112.504559 (dE=-0.975E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112504407113E+03 0.55886E-04 -0.10254E-01 224 0.126E+00 0.876E-02
DAV: 2 -0.112504456913E+03 -0.49800E-04 -0.20730E-03 212 0.164E-01 0.530E-02
DAV: 3 -0.112504496604E+03 -0.39692E-04 -0.98217E-05 256 0.424E-02 0.413E-02
DAV: 4 -0.112504513334E+03 -0.16729E-04 -0.50657E-05 236 0.283E-02 0.329E-02
DAV: 5 -0.112504517731E+03 -0.43977E-05 -0.25820E-05 224 0.189E-02
148 F= -.11250452E+03 E0= -.11250357E+03 d E =-.933197E-03 mag= 1.9067
curvature: -3.10 expect dE=-0.787E-02 dE for cont linesearch -0.111E-05
trial: gam= 0.92475 g(F)= 0.253E-02 g(S)= 0.000E+00 ort =-0.908E-04 (trialstep = 0.517E+00)
search vector abs. value= 0.221E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112504755456E+03 -0.24212E-03 -0.35565E-01 216 0.236E+00 0.156E-01
DAV: 2 -0.112505018401E+03 -0.26295E-03 -0.67831E-03 220 0.293E-01 0.103E-01
DAV: 3 -0.112505209731E+03 -0.19133E-03 -0.31633E-04 232 0.743E-02 0.705E-02
DAV: 4 -0.112505209229E+03 0.50157E-06 -0.10885E-04 248 0.396E-02 0.315E-02
DAV: 5 -0.112505216560E+03 -0.73313E-05 -0.64633E-05 248 0.307E-02
149 F= -.11250522E+03 E0= -.11250391E+03 d E =-.698829E-03 mag= 1.9078
trial-energy change: -0.000699 1 .order -0.000797 -0.001268 -0.000326
step: 0.6962(harm= 0.6962) dis= 0.00689 next Energy= -112.505371 (dE=-0.853E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112505230699E+03 -0.21470E-04 -0.42586E-02 232 0.817E-01 0.544E-02
DAV: 2 -0.112505362320E+03 -0.13162E-03 -0.79692E-04 240 0.100E-01 0.326E-02
DAV: 3 -0.112505388605E+03 -0.26285E-04 -0.34432E-05 240 0.234E-02 0.262E-02
DAV: 4 -0.112505400776E+03 -0.12170E-04 -0.19901E-05 232 0.175E-02 0.167E-02
DAV: 5 -0.112505430728E+03 -0.29952E-04 -0.72823E-06 176 0.114E-02 0.117E-02
DAV: 6 -0.112505455145E+03 -0.24417E-04 -0.37288E-06 184 0.787E-03 0.108E-02
DAV: 7 -0.112505464519E+03 -0.93737E-05 -0.11808E-06 184 0.452E-03
150 F= -.11250546E+03 E0= -.11250479E+03 d E =-.946787E-03 mag= 1.9087
curvature: -3.14 expect dE=-0.746E-02 dE for cont linesearch -0.502E-05
trial: gam= 0.83209 g(F)= 0.237E-02 g(S)= 0.000E+00 ort = 0.188E-03 (trialstep = 0.553E+00)
search vector abs. value= 0.180E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112505532505E+03 -0.77360E-04 -0.34611E-01 216 0.233E+00 0.190E-01
DAV: 2 -0.112505495440E+03 0.37065E-04 -0.82380E-03 252 0.326E-01 0.236E-01
DAV: 3 -0.112505769560E+03 -0.27412E-03 -0.82617E-04 240 0.107E-01 0.764E-02
DAV: 4 -0.112505880811E+03 -0.11125E-03 -0.25285E-04 256 0.620E-02 0.991E-02
DAV: 5 -0.112505809388E+03 0.71423E-04 -0.26126E-04 236 0.613E-02 0.118E-01
DAV: 6 -0.112505856737E+03 -0.47349E-04 -0.12253E-04 232 0.425E-02 0.107E-02
DAV: 7 -0.112505973479E+03 -0.11674E-03 -0.21644E-05 216 0.175E-02 0.683E-03
DAV: 8 -0.112506009032E+03 -0.35553E-04 -0.16415E-06 192 0.490E-03 0.438E-03
DAV: 9 -0.112506050085E+03 -0.41053E-04 -0.13154E-06 176 0.438E-03 0.181E-03
DAV: 10 -0.112506080411E+03 -0.30326E-04 -0.56591E-07 200 0.269E-03 0.111E-03
DAV: 11 -0.112506097246E+03 -0.16835E-04 -0.23819E-07 208 0.186E-03 0.920E-04
DAV: 12 -0.112506125241E+03 -0.27996E-04 -0.45374E-07 200 0.231E-03 0.757E-04
DAV: 13 -0.112506140393E+03 -0.15151E-04 -0.20219E-07 224 0.147E-03 0.515E-04
DAV: 14 -0.112506150795E+03 -0.10403E-04 -0.12984E-07 208 0.113E-03 0.463E-04
DAV: 15 -0.112506157402E+03 -0.66068E-05 -0.63256E-08 216 0.738E-04
151 F= -.11250616E+03 E0= -.11250558E+03 d E =-.692884E-03 mag= 1.9116
trial-energy change: -0.000693 1 .order -0.000610 -0.001400 0.000180
step: 0.5043(harm= 0.4903) dis= 0.00452 next Energy= -112.506165 (dE=-0.701E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112506174806E+03 -0.24010E-04 -0.27073E-03 248 0.206E-01 0.169E-02
DAV: 2 -0.112506166242E+03 0.85637E-05 -0.64627E-05 240 0.290E-02
152 F= -.11250617E+03 E0= -.11250569E+03 d E =-.701723E-03 mag= 1.9116
curvature: -1.66 expect dE=-0.306E-02 dE for cont linesearch -0.670E-07
trial: gam= 0.90131 g(F)= 0.185E-02 g(S)= 0.000E+00 ort =-0.270E-04 (trialstep = 0.543E+00)
search vector abs. value= 0.164E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112506317241E+03 -0.14244E-03 -0.28504E-01 216 0.212E+00 0.146E-01
DAV: 2 -0.112506573693E+03 -0.25645E-03 -0.57291E-03 236 0.273E-01 0.150E-01
DAV: 3 -0.112506631053E+03 -0.57360E-04 -0.40824E-04 236 0.809E-02 0.692E-02
DAV: 4 -0.112506690866E+03 -0.59813E-04 -0.13054E-04 248 0.435E-02 0.667E-02
DAV: 5 -0.112506711328E+03 -0.20461E-04 -0.17161E-04 240 0.484E-02 0.114E-01
DAV: 6 -0.112506679889E+03 0.31438E-04 -0.10859E-04 244 0.390E-02 0.118E-02
DAV: 7 -0.112506757597E+03 -0.77708E-04 -0.11384E-05 208 0.138E-02 0.535E-03
DAV: 8 -0.112506772261E+03 -0.14664E-04 -0.12985E-06 184 0.466E-03 0.316E-03
DAV: 9 -0.112506787874E+03 -0.15613E-04 -0.70592E-07 192 0.341E-03 0.137E-03
DAV: 10 -0.112506798548E+03 -0.10674E-04 -0.27854E-07 208 0.183E-03 0.802E-04
DAV: 11 -0.112506802660E+03 -0.41118E-05 -0.82922E-08 208 0.113E-03
153 F= -.11250680E+03 E0= -.11250623E+03 d E =-.636418E-03 mag= 1.9120
trial-energy change: -0.000636 1 .order -0.000641 -0.000990 -0.000293
step: 0.7716(harm= 0.7716) dis= 0.00523 next Energy= -112.506869 (dE=-0.703E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112506785125E+03 0.13423E-04 -0.50252E-02 256 0.889E-01 0.626E-02
DAV: 2 -0.112506822998E+03 -0.37873E-04 -0.99373E-04 236 0.114E-01 0.600E-02
DAV: 3 -0.112506827035E+03 -0.40371E-05 -0.70302E-05 236 0.339E-02
154 F= -.11250683E+03 E0= -.11250631E+03 d E =-.660793E-03 mag= 1.9120
curvature: -3.48 expect dE=-0.876E-02 dE for cont linesearch -0.110E-05
trial: gam= 1.13151 g(F)= 0.252E-02 g(S)= 0.000E+00 ort = 0.721E-04 (trialstep = 0.408E+00)
search vector abs. value= 0.237E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112507236594E+03 -0.41360E-03 -0.21282E-01 236 0.183E+00 0.134E-01
DAV: 2 -0.112507337754E+03 -0.10116E-03 -0.39122E-03 240 0.226E-01 0.807E-02
DAV: 3 -0.112507428798E+03 -0.91045E-04 -0.17451E-04 248 0.568E-02 0.648E-02
DAV: 4 -0.112507500930E+03 -0.72132E-04 -0.14668E-04 244 0.448E-02 0.749E-02
DAV: 5 -0.112507519932E+03 -0.19002E-04 -0.61069E-05 240 0.296E-02 0.546E-02
DAV: 6 -0.112507525550E+03 -0.56184E-05 -0.50735E-05 236 0.240E-02
155 F= -.11250753E+03 E0= -.11250711E+03 d E =-.698516E-03 mag= 1.9117
trial-energy change: -0.000699 1 .order -0.000744 -0.001061 -0.000427
step: 0.6825(harm= 0.6825) dis= 0.00565 next Energy= -112.507715 (dE=-0.888E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112507562243E+03 -0.42311E-04 -0.96854E-02 236 0.123E+00 0.899E-02
DAV: 2 -0.112507582179E+03 -0.19936E-04 -0.18776E-03 232 0.158E-01 0.624E-02
DAV: 3 -0.112507678978E+03 -0.96799E-04 -0.10268E-04 228 0.391E-02 0.351E-02
DAV: 4 -0.112507715912E+03 -0.36935E-04 -0.70555E-05 232 0.306E-02 0.713E-02
DAV: 5 -0.112507693137E+03 0.22776E-04 -0.28082E-05 236 0.207E-02 0.164E-02
DAV: 6 -0.112507724294E+03 -0.31157E-04 -0.88262E-06 184 0.122E-02 0.129E-02
DAV: 7 -0.112507746660E+03 -0.22366E-04 -0.31729E-06 196 0.829E-03 0.326E-03
DAV: 8 -0.112507758064E+03 -0.11404E-04 -0.60633E-07 208 0.307E-03 0.161E-03
DAV: 9 -0.112507766687E+03 -0.86226E-05 -0.18697E-07 216 0.173E-03
156 F= -.11250777E+03 E0= -.11250715E+03 d E =-.939652E-03 mag= 1.9113
curvature: -3.11 expect dE=-0.406E-02 dE for cont linesearch -0.121E-05
trial: gam= 0.52968 g(F)= 0.131E-02 g(S)= 0.000E+00 ort = 0.959E-04 (trialstep = 0.463E+00)
search vector abs. value= 0.806E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112508024167E+03 -0.26610E-03 -0.10794E-01 240 0.127E+00 0.898E-02
DAV: 2 -0.112508075170E+03 -0.51003E-04 -0.22452E-03 240 0.165E-01 0.613E-02
DAV: 3 -0.112508180019E+03 -0.10485E-03 -0.97965E-05 236 0.435E-02 0.461E-02
DAV: 4 -0.112508195244E+03 -0.15225E-04 -0.41019E-05 248 0.239E-02 0.214E-02
DAV: 5 -0.112508196164E+03 -0.91980E-06 -0.33210E-05 232 0.220E-02
157 F= -.11250820E+03 E0= -.11250721E+03 d E =-.429477E-03 mag= 1.9114
trial-energy change: -0.000429 1 .order -0.000431 -0.000628 -0.000233
step: 0.7362(harm= 0.7362) dis= 0.00374 next Energy= -112.508266 (dE=-0.499E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112508213659E+03 -0.18415E-04 -0.37706E-02 236 0.751E-01 0.540E-02
DAV: 2 -0.112508243828E+03 -0.30169E-04 -0.77717E-04 232 0.971E-02 0.379E-02
DAV: 3 -0.112508279058E+03 -0.35230E-04 -0.36321E-05 228 0.256E-02 0.234E-02
DAV: 4 -0.112508290269E+03 -0.11211E-04 -0.12474E-05 216 0.143E-02 0.153E-02
DAV: 5 -0.112508295680E+03 -0.54113E-05 -0.20218E-05 228 0.160E-02
158 F= -.11250830E+03 E0= -.11250739E+03 d E =-.528993E-03 mag= 1.9115
curvature: -2.19 expect dE=-0.302E-02 dE for cont linesearch -0.156E-05
trial: gam= 1.05901 g(F)= 0.138E-02 g(S)= 0.000E+00 ort = 0.759E-04 (trialstep = 0.394E+00)
search vector abs. value= 0.106E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112508557565E+03 -0.26730E-03 -0.11312E-01 236 0.129E+00 0.109E-01
DAV: 2 -0.112508254186E+03 0.30338E-03 -0.25020E-03 256 0.176E-01 0.146E-01
DAV: 3 -0.112508607642E+03 -0.35346E-03 -0.24414E-04 240 0.585E-02 0.521E-02
DAV: 4 -0.112508705300E+03 -0.97659E-04 -0.12064E-04 248 0.402E-02 0.730E-02
DAV: 5 -0.112508670541E+03 0.34760E-04 -0.98096E-05 232 0.368E-02 0.591E-02
DAV: 6 -0.112508717935E+03 -0.47395E-04 -0.29924E-05 228 0.213E-02 0.673E-03
DAV: 7 -0.112508740449E+03 -0.22514E-04 -0.49950E-06 208 0.856E-03 0.388E-03
DAV: 8 -0.112508752012E+03 -0.11563E-04 -0.11141E-06 200 0.356E-03 0.253E-03
DAV: 9 -0.112508761290E+03 -0.92780E-05 -0.33986E-07 200 0.219E-03
159 F= -.11250876E+03 E0= -.11250812E+03 d E =-.465610E-03 mag= 1.9110
trial-energy change: -0.000466 1 .order -0.000461 -0.000577 -0.000346
step: 0.9879(harm= 0.9879) dis= 0.00562 next Energy= -112.509018 (dE=-0.722E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112508620497E+03 0.13151E-03 -0.25666E-01 232 0.194E+00 0.162E-01
DAV: 2 -0.112508017132E+03 0.60336E-03 -0.55395E-03 248 0.262E-01 0.202E-01
DAV: 3 -0.112508760755E+03 -0.74362E-03 -0.50689E-04 224 0.841E-02 0.754E-02
DAV: 4 -0.112508913082E+03 -0.15233E-03 -0.23785E-04 248 0.571E-02 0.106E-01
DAV: 5 -0.112508861059E+03 0.52023E-04 -0.21757E-04 240 0.543E-02 0.917E-02
DAV: 6 -0.112508933475E+03 -0.72416E-04 -0.66834E-05 244 0.323E-02 0.111E-02
DAV: 7 -0.112508981093E+03 -0.47618E-04 -0.13338E-05 240 0.132E-02 0.622E-03
DAV: 8 -0.112509002391E+03 -0.21298E-04 -0.15786E-06 184 0.459E-03 0.406E-03
DAV: 9 -0.112509019860E+03 -0.17469E-04 -0.66836E-07 200 0.319E-03 0.187E-03
DAV: 10 -0.112509031217E+03 -0.11357E-04 -0.33866E-07 216 0.188E-03 0.111E-03
DAV: 11 -0.112509035782E+03 -0.45650E-05 -0.10871E-07 216 0.102E-03
160 F= -.11250904E+03 E0= -.11250834E+03 d E =-.740102E-03 mag= 1.9099
curvature: -3.57 expect dE=-0.739E-02 dE for cont linesearch -0.147E-05
trial: gam= 1.51635 g(F)= 0.207E-02 g(S)= 0.000E+00 ort = 0.659E-04 (trialstep = 0.204E+00)
search vector abs. value= 0.266E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112509224135E+03 -0.19292E-03 -0.85330E-02 232 0.112E+00 0.839E-02
DAV: 2 -0.112509118981E+03 0.10515E-03 -0.17356E-03 240 0.146E-01 0.710E-02
DAV: 3 -0.112509334649E+03 -0.21567E-03 -0.99516E-05 244 0.404E-02 0.357E-02
DAV: 4 -0.112509349286E+03 -0.14637E-04 -0.34014E-05 228 0.236E-02 0.291E-02
DAV: 5 -0.112509325708E+03 0.23578E-04 -0.49802E-05 244 0.259E-02 0.681E-02
DAV: 6 -0.112509335119E+03 -0.94111E-05 -0.30071E-05 248 0.202E-02
161 F= -.11250934E+03 E0= -.11250867E+03 d E =-.299337E-03 mag= 1.9094
trial-energy change: -0.000299 1 .order -0.000343 -0.000442 -0.000244
step: 0.4560(harm= 0.4560) dis= 0.00470 next Energy= -112.509530 (dE=-0.494E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112509269597E+03 0.56111E-04 -0.13011E-01 256 0.138E+00 0.105E-01
DAV: 2 -0.112509111150E+03 0.15845E-03 -0.26639E-03 244 0.180E-01 0.907E-02
DAV: 3 -0.112509443001E+03 -0.33185E-03 -0.15678E-04 240 0.503E-02 0.447E-02
DAV: 4 -0.112509469700E+03 -0.26699E-04 -0.53352E-05 248 0.294E-02 0.379E-02
DAV: 5 -0.112509444688E+03 0.25012E-04 -0.78706E-05 240 0.324E-02 0.852E-02
DAV: 6 -0.112509453228E+03 -0.85399E-05 -0.47673E-05 248 0.255E-02
162 F= -.11250945E+03 E0= -.11250876E+03 d E =-.417446E-03 mag= 1.9087
curvature: -2.80 expect dE=-0.513E-02 dE for cont linesearch -0.362E-07
trial: gam= 0.92330 g(F)= 0.184E-02 g(S)= 0.000E+00 ort = 0.186E-04 (trialstep = 0.254E+00)
search vector abs. value= 0.245E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112509651942E+03 -0.20725E-03 -0.12545E-01 256 0.136E+00 0.102E-01
DAV: 2 -0.112509501086E+03 0.15086E-03 -0.25140E-03 240 0.173E-01 0.741E-02
DAV: 3 -0.112509830737E+03 -0.32965E-03 -0.12373E-04 224 0.460E-02 0.421E-02
DAV: 4 -0.112509842418E+03 -0.11681E-04 -0.36470E-05 232 0.257E-02 0.219E-02
DAV: 5 -0.112509864824E+03 -0.22406E-04 -0.48007E-05 220 0.251E-02 0.661E-02
DAV: 6 -0.112509856058E+03 0.87663E-05 -0.26329E-05 224 0.188E-02
163 F= -.11250986E+03 E0= -.11250912E+03 d E =-.402830E-03 mag= 1.9081
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000403 1 .order -0.000418 -0.000471 -0.000364
step: 1.0178(harm= 1.1140) dis= 0.01117 next Energy= -112.510485 (dE=-0.103E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112508198603E+03 0.16662E-02 -0.11284E+00 224 0.407E+00 0.303E-01
DAV: 2 -0.112507755441E+03 0.44316E-03 -0.22517E-02 236 0.516E-01 0.206E-01
DAV: 3 -0.112509899685E+03 -0.21442E-02 -0.93301E-04 220 0.127E-01 0.118E-01
DAV: 4 -0.112510025414E+03 -0.12573E-03 -0.34590E-04 236 0.802E-02 0.562E-02
DAV: 5 -0.112510176098E+03 -0.15068E-03 -0.36262E-04 236 0.674E-02 0.182E-01
DAV: 6 -0.112510109610E+03 0.66489E-04 -0.18960E-04 240 0.489E-02 0.433E-02
DAV: 7 -0.112510290196E+03 -0.18059E-03 -0.50871E-05 256 0.251E-02 0.218E-02
DAV: 8 -0.112510415289E+03 -0.12509E-03 -0.98524E-06 180 0.130E-02 0.791E-03
DAV: 9 -0.112510462872E+03 -0.47583E-04 -0.24526E-06 192 0.597E-03 0.320E-03
DAV: 10 -0.112510500477E+03 -0.37605E-04 -0.12993E-06 200 0.349E-03 0.202E-03
DAV: 11 -0.112510517961E+03 -0.17484E-04 -0.40469E-07 224 0.185E-03 0.146E-03
DAV: 12 -0.112510533155E+03 -0.15194E-04 -0.18737E-07 184 0.125E-03 0.915E-04
DAV: 13 -0.112510554752E+03 -0.21597E-04 -0.20942E-07 208 0.131E-03 0.716E-04
DAV: 14 -0.112510573835E+03 -0.19083E-04 -0.19402E-07 216 0.134E-03 0.537E-04
DAV: 15 -0.112510583454E+03 -0.96185E-05 -0.10722E-07 216 0.914E-04
164 F= -.11251058E+03 E0= -.11250970E+03 d E =-.113023E-02 mag= 1.9058
curvature: -7.29 expect dE=-0.140E-01 dE for cont linesearch -0.182E-04
trial: gam= 0.80931 g(F)= 0.192E-02 g(S)= 0.000E+00 ort = 0.247E-03 (trialstep = 0.407E+00)
search vector abs. value= 0.184E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112510766309E+03 -0.19247E-03 -0.22080E-01 240 0.177E+00 0.173E-01
DAV: 2 -0.112509838095E+03 0.92821E-03 -0.52501E-03 248 0.255E-01 0.244E-01
DAV: 3 -0.112510755763E+03 -0.91767E-03 -0.62756E-04 228 0.915E-02 0.842E-02
DAV: 4 -0.112511038888E+03 -0.28313E-03 -0.33232E-04 248 0.608E-02 0.128E-01
DAV: 5 -0.112510939543E+03 0.99346E-04 -0.21731E-04 232 0.544E-02 0.791E-02
DAV: 6 -0.112511064642E+03 -0.12510E-03 -0.64447E-05 236 0.308E-02 0.109E-02
DAV: 7 -0.112511110817E+03 -0.46176E-04 -0.90916E-06 200 0.118E-02 0.639E-03
DAV: 8 -0.112511140283E+03 -0.29465E-04 -0.29790E-06 200 0.684E-03 0.347E-03
DAV: 9 -0.112511156418E+03 -0.16135E-04 -0.87455E-07 208 0.373E-03 0.179E-03
DAV: 10 -0.112511168661E+03 -0.12244E-04 -0.50311E-07 192 0.224E-03 0.111E-03
DAV: 11 -0.112511173653E+03 -0.49922E-05 -0.14980E-07 232 0.128E-03
165 F= -.11251117E+03 E0= -.11251023E+03 d E =-.590200E-03 mag= 1.9043
trial-energy change: -0.000590 1 .order -0.000599 -0.000863 -0.000336
step: 0.6671(harm= 0.6671) dis= 0.00633 next Energy= -112.511290 (dE=-0.707E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112511111269E+03 0.57392E-04 -0.90032E-02 240 0.113E+00 0.110E-01
DAV: 2 -0.112510683129E+03 0.42814E-03 -0.21361E-03 240 0.163E-01 0.156E-01
DAV: 3 -0.112511096383E+03 -0.41325E-03 -0.25330E-04 232 0.584E-02 0.528E-02
DAV: 4 -0.112511213797E+03 -0.11741E-03 -0.12795E-04 240 0.381E-02 0.776E-02
DAV: 5 -0.112511171951E+03 0.41846E-04 -0.88653E-05 244 0.350E-02 0.541E-02
DAV: 6 -0.112511224909E+03 -0.52958E-04 -0.28167E-05 224 0.206E-02 0.691E-03
DAV: 7 -0.112511249567E+03 -0.24658E-04 -0.41244E-06 200 0.794E-03 0.417E-03
DAV: 8 -0.112511266557E+03 -0.16991E-04 -0.12782E-06 184 0.444E-03 0.238E-03
DAV: 9 -0.112511277476E+03 -0.10919E-04 -0.40242E-07 208 0.254E-03 0.118E-03
DAV: 10 -0.112511285790E+03 -0.83137E-05 -0.24757E-07 200 0.156E-03
166 F= -.11251129E+03 E0= -.11251030E+03 d E =-.702336E-03 mag= 1.9033
curvature: -2.90 expect dE=-0.554E-02 dE for cont linesearch -0.160E-07
trial: gam= 1.16008 g(F)= 0.191E-02 g(S)= 0.000E+00 ort =-0.101E-04 (trialstep = 0.317E+00)
search vector abs. value= 0.266E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112511391295E+03 -0.11382E-03 -0.19790E-01 224 0.165E+00 0.140E-01
DAV: 2 -0.112510881439E+03 0.50986E-03 -0.39483E-03 244 0.211E-01 0.163E-01
DAV: 3 -0.112511538184E+03 -0.65675E-03 -0.34241E-04 232 0.690E-02 0.606E-02
DAV: 4 -0.112511650135E+03 -0.11195E-03 -0.11908E-04 244 0.401E-02 0.767E-02
DAV: 5 -0.112511631713E+03 0.18422E-04 -0.15924E-04 244 0.454E-02 0.103E-01
DAV: 6 -0.112511661534E+03 -0.29821E-04 -0.72580E-05 240 0.317E-02 0.101E-02
DAV: 7 -0.112511722920E+03 -0.61387E-04 -0.84711E-06 200 0.111E-02 0.495E-03
DAV: 8 -0.112511752181E+03 -0.29261E-04 -0.18026E-06 180 0.498E-03 0.220E-03
DAV: 9 -0.112511764619E+03 -0.12437E-04 -0.49077E-07 216 0.251E-03 0.113E-03
DAV: 10 -0.112511773367E+03 -0.87484E-05 -0.20863E-07 192 0.146E-03
167 F= -.11251177E+03 E0= -.11251075E+03 d E =-.487578E-03 mag= 1.9023
trial-energy change: -0.000488 1 .order -0.000490 -0.000603 -0.000377
step: 0.8460(harm= 0.8460) dis= 0.01089 next Energy= -112.512090 (dE=-0.804E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112511025766E+03 0.73885E-03 -0.55142E-01 216 0.276E+00 0.233E-01
DAV: 2 -0.112509961681E+03 0.10641E-02 -0.10957E-02 244 0.351E-01 0.266E-01
DAV: 3 -0.112511554935E+03 -0.15933E-02 -0.93739E-04 232 0.113E-01 0.101E-01
DAV: 4 -0.112511793251E+03 -0.23832E-03 -0.32573E-04 248 0.664E-02 0.132E-01
DAV: 5 -0.112511763977E+03 0.29274E-04 -0.45408E-04 240 0.759E-02 0.172E-01
DAV: 6 -0.112511823797E+03 -0.59819E-04 -0.19180E-04 232 0.517E-02 0.197E-02
DAV: 7 -0.112511969544E+03 -0.14575E-03 -0.31303E-05 232 0.198E-02 0.878E-03
DAV: 8 -0.112512027232E+03 -0.57687E-04 -0.35393E-06 180 0.732E-03 0.418E-03
DAV: 9 -0.112512055579E+03 -0.28347E-04 -0.10802E-06 216 0.388E-03 0.205E-03
DAV: 10 -0.112512072084E+03 -0.16506E-04 -0.44138E-07 200 0.220E-03 0.125E-03
DAV: 11 -0.112512083944E+03 -0.11859E-04 -0.21998E-07 192 0.131E-03 0.825E-04
DAV: 12 -0.112512090934E+03 -0.69904E-05 -0.80677E-08 232 0.801E-04
168 F= -.11251209E+03 E0= -.11251100E+03 d E =-.805145E-03 mag= 1.9008
curvature: -5.93 expect dE=-0.232E-01 dE for cont linesearch -0.143E-05
trial: gam= 1.83822 g(F)= 0.391E-02 g(S)= 0.000E+00 ort = 0.803E-04 (trialstep = 0.120E+00)
search vector abs. value= 0.942E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112512321628E+03 -0.23768E-03 -0.10459E-01 224 0.120E+00 0.955E-02
DAV: 2 -0.112512125495E+03 0.19613E-03 -0.20081E-03 248 0.150E-01 0.753E-02
DAV: 3 -0.112512436463E+03 -0.31097E-03 -0.13621E-04 236 0.457E-02 0.420E-02
DAV: 4 -0.112512443730E+03 -0.72666E-05 -0.31239E-05 232 0.227E-02
169 F= -.11251244E+03 E0= -.11251124E+03 d E =-.352796E-03 mag= 1.9002
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000353 1 .order -0.000432 -0.000486 -0.000377
step: 0.4781(harm= 0.5370) dis= 0.01224 next Energy= -112.513182 (dE=-0.109E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112511183622E+03 0.12528E-02 -0.93831E-01 232 0.360E+00 0.286E-01
DAV: 2 -0.112510738599E+03 0.44502E-03 -0.17882E-02 248 0.445E-01 0.168E-01
DAV: 3 -0.112512408652E+03 -0.16701E-02 -0.63587E-04 232 0.108E-01 0.975E-02
DAV: 4 -0.112512570395E+03 -0.16174E-03 -0.31454E-04 256 0.767E-02 0.591E-02
DAV: 5 -0.112512743914E+03 -0.17352E-03 -0.13178E-04 240 0.429E-02 0.245E-02
DAV: 6 -0.112512834585E+03 -0.90672E-04 -0.21975E-05 216 0.166E-02 0.237E-02
DAV: 7 -0.112512893672E+03 -0.59087E-04 -0.17599E-05 236 0.143E-02 0.354E-02
DAV: 8 -0.112512949623E+03 -0.55952E-04 -0.90630E-06 200 0.121E-02 0.381E-03
DAV: 9 -0.112512995644E+03 -0.46020E-04 -0.23880E-06 208 0.575E-03 0.364E-03
DAV: 10 -0.112513021735E+03 -0.26091E-04 -0.63517E-07 208 0.326E-03 0.110E-03
DAV: 11 -0.112513042884E+03 -0.21149E-04 -0.24993E-07 208 0.193E-03 0.950E-04
DAV: 12 -0.112513069307E+03 -0.26423E-04 -0.28127E-07 192 0.181E-03 0.568E-04
DAV: 13 -0.112513095295E+03 -0.25987E-04 -0.42502E-07 216 0.204E-03 0.411E-04
DAV: 14 -0.112513106117E+03 -0.10823E-04 -0.21130E-07 224 0.136E-03 0.358E-04
DAV: 15 -0.112513113051E+03 -0.69337E-05 -0.11841E-07 192 0.851E-04
170 F= -.11251311E+03 E0= -.11251196E+03 d E =-.102212E-02 mag= 1.8989
curvature: -6.10 expect dE=-0.823E-02 dE for cont linesearch -0.988E-06
trial: gam= 0.40280 g(F)= 0.135E-02 g(S)= 0.000E+00 ort = 0.124E-03 (trialstep = 0.191E+00)
search vector abs. value= 0.167E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112513270045E+03 -0.16393E-03 -0.44926E-02 256 0.778E-01 0.609E-02
DAV: 2 -0.112513227316E+03 0.42729E-04 -0.84215E-04 240 0.949E-02 0.387E-02
DAV: 3 -0.112513337320E+03 -0.11000E-03 -0.32222E-05 232 0.250E-02 0.224E-02
DAV: 4 -0.112513341692E+03 -0.43716E-05 -0.15401E-05 208 0.163E-02
171 F= -.11251334E+03 E0= -.11251209E+03 d E =-.228641E-03 mag= 1.8986
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000229 1 .order -0.000236 -0.000267 -0.000205
step: 0.7649(harm= 0.8226) dis= 0.00817 next Energy= -112.513688 (dE=-0.575E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112512894730E+03 0.44259E-03 -0.40407E-01 248 0.233E+00 0.185E-01
DAV: 2 -0.112512729381E+03 0.16535E-03 -0.76068E-03 224 0.284E-01 0.114E-01
DAV: 3 -0.112513503305E+03 -0.77392E-03 -0.25662E-04 244 0.703E-02 0.705E-02
DAV: 4 -0.112513565656E+03 -0.62351E-04 -0.16644E-04 240 0.511E-02 0.282E-02
DAV: 5 -0.112513625844E+03 -0.60188E-04 -0.51613E-05 240 0.262E-02 0.596E-02
DAV: 6 -0.112513608276E+03 0.17568E-04 -0.21279E-05 232 0.177E-02 0.112E-02
DAV: 7 -0.112513646635E+03 -0.38359E-04 -0.62233E-06 192 0.109E-02 0.118E-02
DAV: 8 -0.112513677435E+03 -0.30800E-04 -0.31488E-06 188 0.653E-03 0.315E-03
DAV: 9 -0.112513692988E+03 -0.15552E-04 -0.71512E-07 232 0.342E-03 0.151E-03
DAV: 10 -0.112513705091E+03 -0.12103E-04 -0.29123E-07 208 0.174E-03 0.704E-04
DAV: 11 -0.112513709675E+03 -0.45842E-05 -0.12132E-07 240 0.977E-04
172 F= -.11251371E+03 E0= -.11251251E+03 d E =-.596624E-03 mag= 1.8980
curvature: -4.88 expect dE=-0.532E-02 dE for cont linesearch -0.131E-04
trial: gam= 0.64100 g(F)= 0.109E-02 g(S)= 0.000E+00 ort = 0.212E-03 (trialstep = 0.306E+00)
search vector abs. value= 0.824E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112513901384E+03 -0.19629E-03 -0.55708E-02 228 0.878E-01 0.761E-02
DAV: 2 -0.112513841788E+03 0.59596E-04 -0.11140E-03 244 0.116E-01 0.633E-02
DAV: 3 -0.112513970301E+03 -0.12851E-03 -0.81588E-05 244 0.350E-02 0.277E-02
DAV: 4 -0.112513991077E+03 -0.20776E-04 -0.24987E-05 232 0.189E-02 0.338E-02
DAV: 5 -0.112513961838E+03 0.29239E-04 -0.31651E-05 248 0.205E-02 0.487E-02
DAV: 6 -0.112513981008E+03 -0.19170E-04 -0.16419E-05 220 0.159E-02 0.998E-03
DAV: 7 -0.112513994407E+03 -0.13399E-04 -0.34332E-06 216 0.645E-03 0.321E-03
DAV: 8 -0.112514001464E+03 -0.70573E-05 -0.70494E-07 208 0.328E-03
173 F= -.11251400E+03 E0= -.11251277E+03 d E =-.291790E-03 mag= 1.8975
trial-energy change: -0.000292 1 .order -0.000291 -0.000375 -0.000206
step: 0.6815(harm= 0.6815) dis= 0.00458 next Energy= -112.514127 (dE=-0.417E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112513978079E+03 0.16328E-04 -0.83912E-02 240 0.108E+00 0.933E-02
DAV: 2 -0.112513899484E+03 0.78595E-04 -0.16775E-03 240 0.142E-01 0.767E-02
DAV: 3 -0.112514080701E+03 -0.18122E-03 -0.12046E-04 232 0.426E-02 0.340E-02
DAV: 4 -0.112514107441E+03 -0.26740E-04 -0.37179E-05 244 0.231E-02 0.411E-02
DAV: 5 -0.112514069148E+03 0.38293E-04 -0.47302E-05 244 0.249E-02 0.600E-02
DAV: 6 -0.112514092762E+03 -0.23614E-04 -0.24666E-05 232 0.195E-02 0.126E-02
DAV: 7 -0.112514110781E+03 -0.18019E-04 -0.50244E-06 208 0.778E-03 0.385E-03
DAV: 8 -0.112514119632E+03 -0.88509E-05 -0.10577E-06 204 0.400E-03
174 F= -.11251412E+03 E0= -.11251285E+03 d E =-.409957E-03 mag= 1.8968
curvature: -2.29 expect dE=-0.222E-02 dE for cont linesearch -0.199E-07
trial: gam= 1.06327 g(F)= 0.967E-03 g(S)= 0.000E+00 ort =-0.846E-05 (trialstep = 0.306E+00)
search vector abs. value= 0.103E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112514233472E+03 -0.12269E-03 -0.72659E-02 228 0.102E+00 0.761E-02
DAV: 2 -0.112514236789E+03 -0.33172E-05 -0.13041E-03 236 0.125E-01 0.429E-02