Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C N O H
POSCAR found : 4 types and 41 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 196 x 196 x 196...
creating 32 CUFFT plans with grid size 196 x 196 x 196...
creating 32 CUFFT plans with grid size 196 x 196 x 196...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.147914465085E+04 0.14791E+04 -0.18958E+04 222 0.520E+02
DAV: 2 0.724564959812E+03 -0.75458E+03 -0.73183E+03 327 0.887E+01
DAV: 3 0.105802705311E+02 -0.71398E+03 -0.67897E+03 282 0.106E+02
DAV: 4 -0.275758469035E+03 -0.28634E+03 -0.28273E+03 246 0.859E+01
DAV: 5 -0.309906791584E+03 -0.34148E+02 -0.33925E+02 219 0.331E+01 0.267E+01
DAV: 6 -0.292785113057E+03 0.17122E+02 -0.48568E+01 237 0.205E+01 0.150E+01
DAV: 7 -0.289312845145E+03 0.34723E+01 -0.13210E+01 246 0.119E+01 0.754E+00
DAV: 8 -0.288466647325E+03 0.84620E+00 -0.30258E+00 228 0.559E+00 0.281E+00
DAV: 9 -0.288378472243E+03 0.88175E-01 -0.40580E-01 246 0.216E+00 0.103E+00
DAV: 10 -0.288360907700E+03 0.17565E-01 -0.80292E-02 228 0.105E+00 0.371E-01
DAV: 11 -0.288357839816E+03 0.30679E-02 -0.17563E-02 228 0.477E-01 0.242E-01
DAV: 12 -0.288360602446E+03 -0.27626E-02 -0.58632E-03 228 0.283E-01 0.164E-01
DAV: 13 -0.288367789590E+03 -0.71871E-02 -0.33531E-03 228 0.224E-01 0.103E-01
DAV: 14 -0.288380624787E+03 -0.12835E-01 -0.38156E-03 228 0.219E-01 0.566E-02
DAV: 15 -0.288389559523E+03 -0.89347E-02 -0.16636E-03 237 0.131E-01 0.423E-02
DAV: 16 -0.288396434869E+03 -0.68753E-02 -0.34656E-04 255 0.533E-02 0.285E-02
DAV: 17 -0.288404640964E+03 -0.82061E-02 -0.45780E-04 228 0.435E-02 0.180E-02
DAV: 18 -0.288408285249E+03 -0.36443E-02 -0.11172E-04 210 0.222E-02 0.121E-02
DAV: 19 -0.288411818127E+03 -0.35329E-02 -0.14677E-04 201 0.225E-02 0.678E-03
DAV: 20 -0.288413300735E+03 -0.14826E-02 -0.41917E-05 192 0.134E-02 0.462E-03
DAV: 21 -0.288414402478E+03 -0.11017E-02 -0.38847E-05 210 0.135E-02 0.294E-03
DAV: 22 -0.288414812097E+03 -0.40962E-03 -0.70341E-06 156 0.693E-03 0.181E-03
DAV: 23 -0.288415065738E+03 -0.25364E-03 -0.36194E-06 147 0.447E-03 0.113E-03
DAV: 24 -0.288415172877E+03 -0.10714E-03 -0.17707E-06 147 0.278E-03 0.850E-04
DAV: 25 -0.288415246043E+03 -0.73165E-04 -0.88363E-07 147 0.216E-03 0.434E-04
DAV: 26 -0.288415285876E+03 -0.39833E-04 -0.53620E-07 138 0.154E-03 0.279E-04
DAV: 27 -0.288415302019E+03 -0.16144E-04 -0.22372E-07 156 0.989E-04 0.172E-04
DAV: 28 -0.288415314398E+03 -0.12379E-04 -0.13206E-07 120 0.742E-04 0.976E-05
DAV: 29 -0.288415318892E+03 -0.44943E-05 -0.59254E-08 147 0.489E-04
1 F= -.28841532E+03 E0= -.28842414E+03 d E =-.288415E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.159E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.159E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.193112559221E+03 0.95303E+02 -0.39385E+03 192 0.202E+02 0.383E+01
DAV: 2 -0.218831417966E+03 -0.25719E+02 -0.31321E+02 246 0.516E+01 0.166E+01
DAV: 3 -0.213992301899E+03 0.48391E+01 -0.12701E+01 228 0.138E+01 0.788E+00
DAV: 4 -0.212726430181E+03 0.12659E+01 -0.54294E+00 246 0.810E+00 0.174E+00
DAV: 5 -0.212679681098E+03 0.46749E-01 -0.76548E-01 246 0.313E+00 0.121E+00
DAV: 6 -0.212665731159E+03 0.13950E-01 -0.88885E-02 237 0.101E+00 0.557E-01
DAV: 7 -0.212661570339E+03 0.41608E-02 -0.16986E-02 228 0.459E-01 0.248E-01
DAV: 8 -0.212665183232E+03 -0.36129E-02 -0.76871E-03 228 0.355E-01 0.126E-01
DAV: 9 -0.212672748566E+03 -0.75653E-02 -0.42515E-03 246 0.222E-01 0.835E-02
DAV: 10 -0.212680628109E+03 -0.78795E-02 -0.15118E-03 237 0.122E-01 0.478E-02
DAV: 11 -0.212687563830E+03 -0.69357E-02 -0.74372E-04 237 0.715E-02 0.307E-02
DAV: 12 -0.212693993686E+03 -0.64299E-02 -0.66065E-04 237 0.627E-02 0.186E-02
DAV: 13 -0.212697537144E+03 -0.35435E-02 -0.26012E-04 246 0.397E-02 0.118E-02
DAV: 14 -0.212699372139E+03 -0.18350E-02 -0.75545E-05 228 0.223E-02 0.758E-03
DAV: 15 -0.212700370199E+03 -0.99806E-03 -0.22771E-05 174 0.124E-02 0.549E-03
DAV: 16 -0.212701056107E+03 -0.68591E-03 -0.18169E-05 183 0.111E-02 0.289E-03
DAV: 17 -0.212701388640E+03 -0.33253E-03 -0.56932E-06 165 0.623E-03 0.171E-03
DAV: 18 -0.212701572387E+03 -0.18375E-03 -0.37718E-06 156 0.474E-03 0.943E-04
DAV: 19 -0.212701685125E+03 -0.11274E-03 -0.22881E-06 156 0.332E-03 0.470E-04
DAV: 20 -0.212701715956E+03 -0.30831E-04 -0.75844E-07 156 0.186E-03 0.366E-04
DAV: 21 -0.212701745373E+03 -0.29417E-04 -0.52641E-07 138 0.148E-03 0.266E-04
DAV: 22 -0.212701752867E+03 -0.74947E-05 -0.17489E-07 147 0.872E-04
2 F= -.21270175E+03 E0= -.21270564E+03 d E =0.757136E+02
trial-energy change: 75.713566 1 .order 164.408899 -15.905700 344.723498
step: 0.0441(harm= 0.0441) dis= 0.01328 next Energy= -288.766083 (dE=-0.351E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.282341968718E+03 -0.69640E+02 -0.36849E+03 192 0.195E+02 0.260E+01
DAV: 2 -0.296988848066E+03 -0.14647E+02 -0.27468E+02 216 0.449E+01 0.216E+01
DAV: 3 -0.290645535872E+03 0.63433E+01 -0.18232E+01 237 0.153E+01 0.128E+01
DAV: 4 -0.289669816484E+03 0.97572E+00 -0.21059E+01 228 0.140E+01 0.737E+00
DAV: 5 -0.289031023969E+03 0.63879E+00 -0.61319E+00 237 0.812E+00 0.230E+00
DAV: 6 -0.289045395395E+03 -0.14371E-01 -0.65328E-01 237 0.285E+00 0.958E-01
DAV: 7 -0.289053770848E+03 -0.83755E-02 -0.85844E-02 255 0.887E-01 0.559E-01
DAV: 8 -0.289056616447E+03 -0.28456E-02 -0.11562E-02 246 0.357E-01 0.264E-01
DAV: 9 -0.289062309538E+03 -0.56931E-02 -0.76773E-03 246 0.283E-01 0.143E-01
DAV: 10 -0.289065885012E+03 -0.35755E-02 -0.10566E-03 237 0.111E-01 0.109E-01
DAV: 11 -0.289069283675E+03 -0.33987E-02 -0.93128E-04 264 0.986E-02 0.520E-02
DAV: 12 -0.289073319296E+03 -0.40356E-02 -0.93498E-04 255 0.953E-02 0.428E-02
DAV: 13 -0.289074870803E+03 -0.15515E-02 -0.16215E-04 237 0.405E-02 0.375E-02
DAV: 14 -0.289077106570E+03 -0.22358E-02 -0.25344E-04 237 0.374E-02 0.165E-02
DAV: 15 -0.289078864537E+03 -0.17580E-02 -0.26624E-04 228 0.366E-02 0.134E-02
DAV: 16 -0.289079423628E+03 -0.55909E-03 -0.29663E-05 219 0.162E-02 0.784E-03
DAV: 17 -0.289080061886E+03 -0.63826E-03 -0.16738E-05 174 0.130E-02 0.455E-03
DAV: 18 -0.289080327138E+03 -0.26525E-03 -0.56605E-06 165 0.720E-03 0.388E-03
DAV: 19 -0.289080485174E+03 -0.15804E-03 -0.27058E-06 147 0.476E-03 0.168E-03
DAV: 20 -0.289080624103E+03 -0.13893E-03 -0.29728E-06 156 0.373E-03 0.102E-03
DAV: 21 -0.289080697607E+03 -0.73504E-04 -0.12372E-06 147 0.241E-03 0.562E-04
DAV: 22 -0.289080738418E+03 -0.40811E-04 -0.73926E-07 147 0.168E-03 0.411E-04
DAV: 23 -0.289080764830E+03 -0.26411E-04 -0.40614E-07 147 0.136E-03 0.212E-04
DAV: 24 -0.289080774031E+03 -0.92010E-05 -0.17476E-07 147 0.914E-04
3 F= -.28908077E+03 E0= -.28908961E+03 d E =-.665455E+00
curvature: -0.02 expect dE=-0.281E+00 dE for cont linesearch -0.280E+00
ZBRENT: interpolating
opt : 0.0820 next Energy= -289.349988 (dE=-0.935E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.289574361311E+03 -0.49360E+00 -0.52472E+00 192 0.751E+00 0.660E-01
DAV: 2 -0.289588351016E+03 -0.13990E-01 -0.19107E-01 228 0.118E+00 0.326E-01
DAV: 3 -0.289586900859E+03 0.14502E-02 -0.45152E-03 228 0.254E-01 0.188E-01
DAV: 4 -0.289587296977E+03 -0.39612E-03 -0.27796E-03 228 0.171E-01 0.580E-02
DAV: 5 -0.289587350151E+03 -0.53174E-04 -0.27589E-04 237 0.571E-02 0.259E-02
DAV: 6 -0.289587383676E+03 -0.33524E-04 -0.47654E-05 228 0.252E-02 0.106E-02
DAV: 7 -0.289587427665E+03 -0.43989E-04 -0.77971E-06 147 0.120E-02 0.517E-03
DAV: 8 -0.289587474012E+03 -0.46347E-04 -0.40779E-06 129 0.716E-03 0.272E-03
DAV: 9 -0.289587521150E+03 -0.47138E-04 -0.27232E-06 138 0.552E-03 0.185E-03
DAV: 10 -0.289587579909E+03 -0.58759E-04 -0.40530E-06 147 0.572E-03 0.111E-03
DAV: 11 -0.289587610895E+03 -0.30986E-04 -0.17326E-06 138 0.359E-03 0.761E-04
DAV: 12 -0.289587639209E+03 -0.28314E-04 -0.14462E-06 129 0.283E-03 0.488E-04
DAV: 13 -0.289587656907E+03 -0.17698E-04 -0.85753E-07 138 0.210E-03 0.371E-04
DAV: 14 -0.289587663120E+03 -0.62136E-05 -0.36807E-07 156 0.133E-03
4 F= -.28958766E+03 E0= -.28959653E+03 d E =-.117234E+01
curvature: -0.02 expect dE=-0.211E+00 dE for cont linesearch -0.208E+00
ZBRENT: interpolating
opt : 0.3495 next Energy= -291.319500 (dE=-0.290E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.289723962523E+03 -0.13631E+00 -0.27318E+02 189 0.547E+01 0.583E+00
DAV: 2 -0.290535490955E+03 -0.81153E+00 -0.10355E+01 228 0.888E+00 0.279E+00
DAV: 3 -0.290403202054E+03 0.13229E+00 -0.36371E-01 228 0.217E+00 0.140E+00
DAV: 4 -0.290376600011E+03 0.26602E-01 -0.13603E-01 246 0.137E+00 0.451E-01
DAV: 5 -0.290377440768E+03 -0.84076E-03 -0.24735E-02 237 0.585E-01 0.201E-01
DAV: 6 -0.290377661208E+03 -0.22044E-03 -0.33692E-03 255 0.225E-01 0.924E-02
DAV: 7 -0.290378495467E+03 -0.83426E-03 -0.65422E-04 219 0.143E-01 0.524E-02
DAV: 8 -0.290379590156E+03 -0.10947E-02 -0.24416E-04 237 0.949E-02 0.249E-02
DAV: 9 -0.290380653695E+03 -0.10635E-02 -0.21215E-04 246 0.734E-02 0.191E-02
DAV: 10 -0.290381865537E+03 -0.12118E-02 -0.11814E-04 255 0.582E-02 0.962E-03
DAV: 11 -0.290382576016E+03 -0.71048E-03 -0.79494E-05 219 0.384E-02 0.718E-03
DAV: 12 -0.290383040216E+03 -0.46420E-03 -0.22183E-05 192 0.180E-02 0.524E-03
DAV: 13 -0.290383480901E+03 -0.44068E-03 -0.14394E-05 165 0.118E-02 0.286E-03
DAV: 14 -0.290383782327E+03 -0.30143E-03 -0.10135E-05 165 0.929E-03 0.214E-03
DAV: 15 -0.290383961138E+03 -0.17881E-03 -0.46051E-06 165 0.616E-03 0.123E-03
DAV: 16 -0.290384063897E+03 -0.10276E-03 -0.27256E-06 147 0.360E-03 0.939E-04
DAV: 17 -0.290384123085E+03 -0.59189E-04 -0.12233E-06 147 0.306E-03 0.542E-04
DAV: 18 -0.290384154216E+03 -0.31131E-04 -0.77687E-07 147 0.212E-03 0.451E-04
DAV: 19 -0.290384168657E+03 -0.14440E-04 -0.29614E-07 147 0.139E-03 0.191E-04
DAV: 20 -0.290384182281E+03 -0.13625E-04 -0.24365E-07 147 0.103E-03 0.187E-04
DAV: 21 -0.290384186729E+03 -0.44482E-05 -0.90141E-08 147 0.750E-04
5 F= -.29038419E+03 E0= -.29038812E+03 d E =-.196887E+01
curvature: -0.18 expect dE=-0.220E+01 dE for cont linesearch -0.119E+01
ZBRENT: interpolating
opt : 0.2282 next Energy= -291.013442 (dE=-0.260E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.290671443620E+03 -0.28726E+00 -0.57465E+01 186 0.249E+01 0.256E+00
DAV: 2 -0.290811317842E+03 -0.13987E+00 -0.23017E+00 243 0.420E+00 0.137E+00
DAV: 3 -0.290778860306E+03 0.32458E-01 -0.73885E-02 237 0.110E+00 0.752E-01
DAV: 4 -0.290777987237E+03 0.87307E-03 -0.48230E-02 228 0.717E-01 0.281E-01
DAV: 5 -0.290778452185E+03 -0.46495E-03 -0.57950E-03 228 0.251E-01 0.108E-01
DAV: 6 -0.290779018822E+03 -0.56664E-03 -0.80822E-04 237 0.103E-01 0.434E-02
DAV: 7 -0.290779561617E+03 -0.54280E-03 -0.13355E-04 237 0.428E-02 0.198E-02
DAV: 8 -0.290780004137E+03 -0.44252E-03 -0.59215E-05 210 0.319E-02 0.103E-02
DAV: 9 -0.290780297522E+03 -0.29339E-03 -0.33343E-05 210 0.231E-02 0.745E-03
DAV: 10 -0.290780623281E+03 -0.32576E-03 -0.32470E-05 201 0.252E-02 0.493E-03
DAV: 11 -0.290780823027E+03 -0.19975E-03 -0.27512E-05 210 0.222E-02 0.378E-03
DAV: 12 -0.290780939909E+03 -0.11688E-03 -0.14075E-05 165 0.188E-02 0.302E-03
DAV: 13 -0.290781008316E+03 -0.68407E-04 -0.92770E-06 165 0.137E-02 0.234E-03
DAV: 14 -0.290781039971E+03 -0.31655E-04 -0.42010E-06 156 0.877E-03 0.168E-03
DAV: 15 -0.290781063537E+03 -0.23565E-04 -0.18933E-06 147 0.635E-03 0.126E-03
DAV: 16 -0.290781093660E+03 -0.30124E-04 -0.32964E-06 156 0.112E-02 0.112E-03
DAV: 17 -0.290781097577E+03 -0.39166E-05 -0.28299E-06 156 0.509E-03
6 F= -.29078110E+03 E0= -.29078635E+03 d E =-.236578E+01
curvature: -0.09 expect dE=-0.176E+00 dE for cont linesearch -0.476E-01
ZBRENT: interpolating
opt : 0.2543 next Energy= -290.818414 (dE=-0.240E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.290819902505E+03 -0.38809E-01 -0.26381E+00 189 0.538E+00 0.531E-01
DAV: 2 -0.290826006758E+03 -0.61043E-02 -0.97047E-02 228 0.882E-01 0.271E-01
DAV: 3 -0.290824895321E+03 0.11114E-02 -0.31895E-03 204 0.221E-01 0.140E-01
DAV: 4 -0.290824907773E+03 -0.12452E-04 -0.18109E-03 237 0.147E-01 0.479E-02
DAV: 5 -0.290824919618E+03 -0.11844E-04 -0.25330E-04 228 0.580E-02 0.189E-02
DAV: 6 -0.290824939777E+03 -0.20159E-04 -0.28856E-05 210 0.228E-02 0.928E-03
DAV: 7 -0.290824969442E+03 -0.29665E-04 -0.39438E-06 147 0.128E-02 0.493E-03
DAV: 8 -0.290825011906E+03 -0.42465E-04 -0.62892E-06 138 0.161E-02 0.268E-03
DAV: 9 -0.290825047757E+03 -0.35850E-04 -0.73360E-06 147 0.138E-02 0.217E-03
DAV: 10 -0.290825074831E+03 -0.27074E-04 -0.40622E-06 129 0.982E-03 0.150E-03
DAV: 11 -0.290825101614E+03 -0.26783E-04 -0.30570E-06 156 0.864E-03 0.854E-04
DAV: 12 -0.290825122334E+03 -0.20719E-04 -0.19236E-06 129 0.642E-03 0.570E-04
DAV: 13 -0.290825134602E+03 -0.12269E-04 -0.11745E-06 147 0.388E-03 0.457E-04
DAV: 14 -0.290825142731E+03 -0.81283E-05 -0.51934E-07 138 0.230E-03
7 F= -.29082514E+03 E0= -.29082963E+03 d E =-.240982E+01
curvature: -0.07 expect dE=-0.141E+00 dE for cont linesearch -0.103E-02
ZBRENT: interpolating
opt : 0.2593 next Energy= -290.826381 (dE=-0.241E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.290826132813E+03 -0.99821E-03 -0.96609E-02 192 0.103E+00 0.102E-01
DAV: 2 -0.290826361184E+03 -0.22837E-03 -0.35955E-03 228 0.169E-01 0.529E-02
DAV: 3 -0.290826321248E+03 0.39936E-04 -0.12015E-04 219 0.427E-02 0.272E-02
DAV: 4 -0.290826320318E+03 0.93049E-06 -0.67626E-05 219 0.275E-02
8 F= -.29082632E+03 E0= -.29083075E+03 d E =-.241100E+01
curvature: -0.09 expect dE=-0.178E+00 dE for cont linesearch -0.770E-06
trial: gam= 0.12900 g(F)= 0.204E+01 g(S)= 0.000E+00 ort =-0.118E-01 (trialstep = 0.852E+00)
search vector abs. value= 0.230E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.291089019628E+03 -0.26270E+00 -0.23253E+02 189 0.553E+01 0.417E+00
DAV: 2 -0.291627834858E+03 -0.53882E+00 -0.69773E+00 210 0.861E+00 0.273E+00
DAV: 3 -0.291552347416E+03 0.75487E-01 -0.28090E-01 246 0.216E+00 0.158E+00
DAV: 4 -0.291561344736E+03 -0.89973E-02 -0.14617E-01 225 0.131E+00 0.577E-01
DAV: 5 -0.291565211596E+03 -0.38669E-02 -0.13967E-02 246 0.500E-01 0.249E-01
DAV: 6 -0.291565779323E+03 -0.56773E-03 -0.39241E-03 237 0.224E-01 0.114E-01
DAV: 7 -0.291566109769E+03 -0.33045E-03 -0.54532E-04 219 0.820E-02 0.517E-02
DAV: 8 -0.291566417954E+03 -0.30819E-03 -0.13557E-04 228 0.427E-02 0.216E-02
DAV: 9 -0.291566758934E+03 -0.34098E-03 -0.70200E-05 237 0.290E-02 0.100E-02
DAV: 10 -0.291567133847E+03 -0.37491E-03 -0.18420E-05 174 0.148E-02 0.674E-03
DAV: 11 -0.291567408966E+03 -0.27512E-03 -0.15720E-05 192 0.101E-02 0.414E-03
DAV: 12 -0.291567671361E+03 -0.26240E-03 -0.12913E-05 168 0.844E-03 0.222E-03
DAV: 13 -0.291567795964E+03 -0.12460E-03 -0.51279E-06 165 0.536E-03 0.174E-03
DAV: 14 -0.291567896127E+03 -0.10016E-03 -0.48151E-06 141 0.470E-03 0.101E-03
DAV: 15 -0.291567943926E+03 -0.47800E-04 -0.17518E-06 147 0.303E-03 0.488E-04
DAV: 16 -0.291567971486E+03 -0.27560E-04 -0.10940E-06 141 0.204E-03 0.379E-04
DAV: 17 -0.291567987434E+03 -0.15948E-04 -0.53619E-07 147 0.147E-03 0.299E-04
DAV: 18 -0.291567996861E+03 -0.94273E-05 -0.28901E-07 141 0.106E-03
9 F= -.29156800E+03 E0= -.29157219E+03 d E =-.741677E+00
trial-energy change: -0.741677 1 .order -0.686680 -1.736515 0.363154
step: 0.7218(harm= 0.7045) dis= 0.07044 next Energy= -291.595516 (dE=-0.769E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.291584080452E+03 -0.16093E-01 -0.54531E+00 186 0.838E+00 0.666E-01
DAV: 2 -0.291596116244E+03 -0.12036E-01 -0.18143E-01 225 0.136E+00 0.442E-01
DAV: 3 -0.291594106462E+03 0.20098E-02 -0.79397E-03 237 0.362E-01 0.248E-01
DAV: 4 -0.291595144827E+03 -0.10384E-02 -0.41321E-03 204 0.220E-01 0.987E-02
DAV: 5 -0.291595243821E+03 -0.98993E-04 -0.50624E-04 228 0.911E-02 0.386E-02
DAV: 6 -0.291595268821E+03 -0.25000E-04 -0.10649E-04 237 0.358E-02 0.175E-02
DAV: 7 -0.291595286345E+03 -0.17525E-04 -0.10025E-05 120 0.122E-02 0.801E-03
DAV: 8 -0.291595304371E+03 -0.18025E-04 -0.52014E-06 147 0.810E-03 0.327E-03
DAV: 9 -0.291595320024E+03 -0.15654E-04 -0.27543E-06 129 0.582E-03 0.148E-03
DAV: 10 -0.291595336720E+03 -0.16695E-04 -0.15198E-06 147 0.387E-03 0.130E-03
DAV: 11 -0.291595350692E+03 -0.13973E-04 -0.99192E-07 132 0.257E-03 0.917E-04
DAV: 12 -0.291595365324E+03 -0.14631E-04 -0.10499E-06 144 0.254E-03 0.428E-04
DAV: 13 -0.291595374821E+03 -0.94976E-05 -0.70749E-07 141 0.183E-03
10 F= -.29159537E+03 E0= -.29159963E+03 d E =-.769055E+00
curvature: -0.39 expect dE=-0.487E+00 dE for cont linesearch -0.238E-06
trial: gam= 0.60181 g(F)= 0.124E+01 g(S)= 0.000E+00 ort = 0.118E-02 (trialstep = 0.826E+00)
search vector abs. value= 0.208E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.291051000787E+03 0.54436E+00 -0.21483E+02 186 0.511E+01 0.419E+00
DAV: 2 -0.291538551956E+03 -0.48755E+00 -0.65712E+00 246 0.806E+00 0.258E+00
DAV: 3 -0.291462079446E+03 0.76473E-01 -0.24563E-01 234 0.205E+00 0.153E+00
DAV: 4 -0.291458501091E+03 0.35784E-02 -0.14466E-01 237 0.137E+00 0.538E-01
DAV: 5 -0.291462423902E+03 -0.39228E-02 -0.18396E-02 246 0.528E-01 0.236E-01
DAV: 6 -0.291462577278E+03 -0.15338E-03 -0.38605E-03 228 0.218E-01 0.113E-01
DAV: 7 -0.291462799447E+03 -0.22217E-03 -0.63209E-04 237 0.981E-02 0.538E-02
DAV: 8 -0.291463262617E+03 -0.46317E-03 -0.12843E-04 237 0.560E-02 0.194E-02
DAV: 9 -0.291463640633E+03 -0.37802E-03 -0.65269E-05 237 0.369E-02 0.130E-02
DAV: 10 -0.291464125404E+03 -0.48477E-03 -0.35831E-05 183 0.312E-02 0.710E-03
DAV: 11 -0.291464571655E+03 -0.44625E-03 -0.43738E-05 201 0.298E-02 0.469E-03
DAV: 12 -0.291464946282E+03 -0.37463E-03 -0.37699E-05 183 0.242E-02 0.281E-03
DAV: 13 -0.291465087578E+03 -0.14130E-03 -0.91745E-06 165 0.106E-02 0.244E-03
DAV: 14 -0.291465137718E+03 -0.50140E-04 -0.18669E-06 156 0.417E-03 0.167E-03
DAV: 15 -0.291465264814E+03 -0.12710E-03 -0.59033E-06 144 0.534E-03 0.126E-03
DAV: 16 -0.291465278094E+03 -0.13279E-04 -0.98494E-07 156 0.270E-03 0.913E-04
DAV: 17 -0.291465311650E+03 -0.33556E-04 -0.93617E-07 144 0.264E-03 0.540E-04
DAV: 18 -0.291465337443E+03 -0.25794E-04 -0.67318E-07 144 0.182E-03 0.426E-04
DAV: 19 -0.291465347526E+03 -0.10082E-04 -0.25026E-07 147 0.110E-03 0.250E-04
DAV: 20 -0.291465356848E+03 -0.93227E-05 -0.15910E-07 141 0.105E-03
11 F= -.29146536E+03 E0= -.29146978E+03 d E =0.130018E+00
trial-energy change: 0.130018 1 .order 0.181628 -1.026729 1.389986
step: 0.3771(harm= 0.3509) dis= 0.03587 next Energy= -291.834710 (dE=-0.239E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.291701539900E+03 -0.23619E+00 -0.63713E+01 186 0.279E+01 0.230E+00
DAV: 2 -0.291854869632E+03 -0.15333E+00 -0.22855E+00 216 0.460E+00 0.155E+00
DAV: 3 -0.291828954502E+03 0.25915E-01 -0.86289E-02 228 0.122E+00 0.956E-01
DAV: 4 -0.291831708608E+03 -0.27541E-02 -0.64718E-02 237 0.933E-01 0.372E-01
DAV: 5 -0.291832716131E+03 -0.10075E-02 -0.93160E-03 237 0.380E-01 0.168E-01
DAV: 6 -0.291832948420E+03 -0.23229E-03 -0.17584E-03 228 0.147E-01 0.635E-02
DAV: 7 -0.291833064964E+03 -0.11654E-03 -0.21384E-04 255 0.595E-02 0.292E-02
DAV: 8 -0.291833212187E+03 -0.14722E-03 -0.48567E-05 219 0.301E-02 0.146E-02
DAV: 9 -0.291833345513E+03 -0.13333E-03 -0.23071E-05 210 0.213E-02 0.713E-03
DAV: 10 -0.291833525160E+03 -0.17965E-03 -0.14626E-05 174 0.199E-02 0.504E-03
DAV: 11 -0.291833661898E+03 -0.13674E-03 -0.10904E-05 165 0.158E-02 0.390E-03
DAV: 12 -0.291833770463E+03 -0.10856E-03 -0.85434E-06 159 0.123E-02 0.215E-03
DAV: 13 -0.291833863568E+03 -0.93106E-04 -0.52273E-06 165 0.853E-03 0.107E-03
DAV: 14 -0.291833911675E+03 -0.48107E-04 -0.26440E-06 141 0.502E-03 0.837E-04
DAV: 15 -0.291833944580E+03 -0.32905E-04 -0.15883E-06 147 0.321E-03 0.378E-04
DAV: 16 -0.291833963879E+03 -0.19299E-04 -0.81191E-07 150 0.208E-03 0.255E-04
DAV: 17 -0.291833973862E+03 -0.99833E-05 -0.38307E-07 138 0.139E-03
12 F= -.29183397E+03 E0= -.29183855E+03 d E =-.238599E+00
curvature: -0.29 expect dE=-0.249E+00 dE for cont linesearch -0.117E-06
trial: gam= 0.64381 g(F)= 0.851E+00 g(S)= 0.000E+00 ort =-0.911E-03 (trialstep = 0.736E+00)
search vector abs. value= 0.171E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.291553665818E+03 0.28030E+00 -0.13498E+02 186 0.412E+01 0.296E+00
DAV: 2 -0.291818566627E+03 -0.26490E+00 -0.38040E+00 225 0.598E+00 0.186E+00
DAV: 3 -0.291774844438E+03 0.43722E-01 -0.13653E-01 246 0.155E+00 0.107E+00
DAV: 4 -0.291776730399E+03 -0.18860E-02 -0.10331E-01 228 0.119E+00 0.351E-01
DAV: 5 -0.291778052009E+03 -0.13216E-02 -0.16374E-02 219 0.469E-01 0.190E-01
DAV: 6 -0.291778172834E+03 -0.12083E-03 -0.26255E-03 228 0.189E-01 0.859E-02
DAV: 7 -0.291778318432E+03 -0.14560E-03 -0.69590E-04 219 0.113E-01 0.392E-02
DAV: 8 -0.291778510997E+03 -0.19256E-03 -0.98502E-05 228 0.429E-02 0.181E-02
DAV: 9 -0.291778737084E+03 -0.22609E-03 -0.54166E-05 228 0.338E-02 0.930E-03
DAV: 10 -0.291779011606E+03 -0.27452E-03 -0.21656E-05 192 0.286E-02 0.680E-03
DAV: 11 -0.291779292372E+03 -0.28077E-03 -0.25852E-05 210 0.274E-02 0.398E-03
DAV: 12 -0.291779569224E+03 -0.27685E-03 -0.24685E-05 201 0.274E-02 0.288E-03
DAV: 13 -0.291779719853E+03 -0.15063E-03 -0.17053E-05 174 0.160E-02 0.240E-03
DAV: 14 -0.291779749430E+03 -0.29577E-04 -0.28514E-06 156 0.570E-03 0.231E-03
DAV: 15 -0.291779774619E+03 -0.25189E-04 -0.87899E-07 138 0.287E-03 0.163E-03
DAV: 16 -0.291779841734E+03 -0.67115E-04 -0.23454E-06 156 0.376E-03 0.995E-04
DAV: 17 -0.291779863404E+03 -0.21670E-04 -0.61429E-07 147 0.189E-03 0.925E-04
DAV: 18 -0.291779880402E+03 -0.16998E-04 -0.57077E-07 147 0.229E-03 0.517E-04
DAV: 19 -0.291779893309E+03 -0.12907E-04 -0.38684E-07 147 0.145E-03 0.441E-04
DAV: 20 -0.291779899936E+03 -0.66269E-05 -0.26195E-07 147 0.150E-03
13 F= -.29177990E+03 E0= -.29178442E+03 d E =0.540739E-01
trial-energy change: 0.054074 1 .order 0.077064 -0.625761 0.779888
step: 0.3457(harm= 0.3277) dis= 0.02390 next Energy= -291.983289 (dE=-0.149E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.291916378889E+03 -0.13649E+00 -0.37979E+01 186 0.219E+01 0.167E+00
DAV: 2 -0.291994429409E+03 -0.78051E-01 -0.12355E+00 228 0.334E+00 0.108E+00
DAV: 3 -0.291979902247E+03 0.14527E-01 -0.45181E-02 246 0.886E-01 0.653E-01
DAV: 4 -0.291981901363E+03 -0.19991E-02 -0.36735E-02 237 0.705E-01 0.245E-01
DAV: 5 -0.291982359243E+03 -0.45788E-03 -0.61128E-03 228 0.301E-01 0.117E-01
DAV: 6 -0.291982517069E+03 -0.15783E-03 -0.12072E-03 219 0.127E-01 0.539E-02
DAV: 7 -0.291982586358E+03 -0.69289E-04 -0.25407E-04 255 0.687E-02 0.225E-02
DAV: 8 -0.291982670620E+03 -0.84262E-04 -0.39132E-05 219 0.261E-02 0.122E-02
DAV: 9 -0.291982743220E+03 -0.72601E-04 -0.16206E-05 183 0.189E-02 0.510E-03
DAV: 10 -0.291982843937E+03 -0.10072E-03 -0.11655E-05 165 0.171E-02 0.392E-03
DAV: 11 -0.291982924671E+03 -0.80734E-04 -0.70048E-06 165 0.134E-02 0.293E-03
DAV: 12 -0.291983009490E+03 -0.84819E-04 -0.70617E-06 156 0.137E-02 0.136E-03
DAV: 13 -0.291983060510E+03 -0.51020E-04 -0.65232E-06 165 0.985E-03 0.111E-03
DAV: 14 -0.291983076482E+03 -0.15972E-04 -0.20085E-06 156 0.445E-03 0.984E-04
DAV: 15 -0.291983087284E+03 -0.10802E-04 -0.73916E-07 156 0.220E-03 0.663E-04
DAV: 16 -0.291983107579E+03 -0.20295E-04 -0.77955E-07 156 0.223E-03 0.446E-04
DAV: 17 -0.291983112994E+03 -0.54147E-05 -0.29523E-07 156 0.126E-03
14 F= -.29198311E+03 E0= -.29198770E+03 d E =-.149139E+00
curvature: -0.33 expect dE=-0.112E+00 dE for cont linesearch -0.191E-08
trial: gam= 0.37234 g(F)= 0.340E+00 g(S)= 0.000E+00 ort =-0.996E-04 (trialstep = 0.658E+00)
search vector abs. value= 0.577E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.291973705106E+03 0.94025E-02 -0.27679E+01 186 0.192E+01 0.120E+00
DAV: 2 -0.292001699773E+03 -0.27995E-01 -0.58422E-01 234 0.252E+00 0.778E-01
DAV: 3 -0.291998450701E+03 0.32491E-02 -0.32196E-02 246 0.663E-01 0.477E-01
DAV: 4 -0.291998332534E+03 0.11817E-03 -0.80677E-03 237 0.326E-01 0.180E-01
DAV: 5 -0.291998511792E+03 -0.17926E-03 -0.15148E-03 228 0.159E-01 0.552E-02
DAV: 6 -0.291998611196E+03 -0.99404E-04 -0.40548E-04 237 0.703E-02 0.343E-02
DAV: 7 -0.291998752258E+03 -0.14106E-03 -0.70962E-05 219 0.296E-02 0.151E-02
DAV: 8 -0.291998912829E+03 -0.16057E-03 -0.18267E-05 192 0.153E-02 0.718E-03
DAV: 9 -0.291999100915E+03 -0.18809E-03 -0.19381E-05 186 0.130E-02 0.478E-03
DAV: 10 -0.291999288537E+03 -0.18762E-03 -0.15971E-05 180 0.102E-02 0.253E-03
DAV: 11 -0.291999401492E+03 -0.11296E-03 -0.92230E-06 174 0.729E-03 0.170E-03
DAV: 12 -0.291999463718E+03 -0.62226E-04 -0.28323E-06 165 0.419E-03 0.971E-04
DAV: 13 -0.291999524313E+03 -0.60595E-04 -0.51130E-06 162 0.387E-03 0.719E-04
DAV: 14 -0.291999538379E+03 -0.14066E-04 -0.51072E-07 156 0.180E-03 0.543E-04
DAV: 15 -0.291999556972E+03 -0.18593E-04 -0.61419E-07 141 0.155E-03 0.264E-04
DAV: 16 -0.291999565501E+03 -0.85290E-05 -0.22873E-07 147 0.983E-04
15 F= -.29199957E+03 E0= -.29200434E+03 d E =-.164525E-01
trial-energy change: -0.016453 1 .order -0.016455 -0.223670 0.190759
step: 0.3551(harm= 0.3551) dis= 0.01764 next Energy= -292.043471 (dE=-0.604E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292038052041E+03 -0.38495E-01 -0.58633E+00 186 0.885E+00 0.556E-01
DAV: 2 -0.292043795126E+03 -0.57431E-02 -0.12369E-01 213 0.116E+00 0.359E-01
DAV: 3 -0.292043105844E+03 0.68928E-03 -0.67973E-03 246 0.307E-01 0.217E-01
DAV: 4 -0.292043138199E+03 -0.32355E-04 -0.18928E-03 219 0.158E-01 0.796E-02
DAV: 5 -0.292043151710E+03 -0.13510E-04 -0.30762E-04 228 0.723E-02 0.267E-02
DAV: 6 -0.292043167644E+03 -0.15935E-04 -0.91468E-05 237 0.343E-02 0.152E-02
DAV: 7 -0.292043200586E+03 -0.32942E-04 -0.16420E-05 165 0.152E-02 0.649E-03
DAV: 8 -0.292043237560E+03 -0.36974E-04 -0.39575E-06 147 0.750E-03 0.325E-03
DAV: 9 -0.292043285845E+03 -0.48285E-04 -0.40668E-06 147 0.595E-03 0.205E-03
DAV: 10 -0.292043341199E+03 -0.55355E-04 -0.36128E-06 150 0.482E-03 0.123E-03
DAV: 11 -0.292043382618E+03 -0.41418E-04 -0.33828E-06 171 0.381E-03 0.714E-04
DAV: 12 -0.292043404776E+03 -0.22158E-04 -0.85684E-07 156 0.213E-03 0.471E-04
DAV: 13 -0.292043422738E+03 -0.17962E-04 -0.63670E-07 132 0.163E-03 0.317E-04
DAV: 14 -0.292043430358E+03 -0.76196E-05 -0.31550E-07 174 0.108E-03
16 F= -.29204343E+03 E0= -.29204811E+03 d E =-.603174E-01
curvature: -0.30 expect dE=-0.557E-01 dE for cont linesearch -0.164E-08
trial: gam= 0.53497 g(F)= 0.185E+00 g(S)= 0.000E+00 ort =-0.560E-04 (trialstep = 0.597E+00)
search vector abs. value= 0.350E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292074527435E+03 -0.31105E-01 -0.15208E+01 186 0.142E+01 0.770E-01
DAV: 2 -0.292093923413E+03 -0.19396E-01 -0.27957E-01 213 0.168E+00 0.513E-01
DAV: 3 -0.292092571342E+03 0.13521E-02 -0.92993E-03 237 0.377E-01 0.315E-01
DAV: 4 -0.292093238847E+03 -0.66751E-03 -0.51976E-03 219 0.295E-01 0.864E-02
DAV: 5 -0.292093324686E+03 -0.85839E-04 -0.10963E-03 228 0.125E-01 0.598E-02
DAV: 6 -0.292093334716E+03 -0.10030E-04 -0.18115E-04 237 0.470E-02 0.317E-02
DAV: 7 -0.292093362330E+03 -0.27614E-04 -0.31891E-05 192 0.243E-02 0.143E-02
DAV: 8 -0.292093403132E+03 -0.40802E-04 -0.13824E-05 165 0.168E-02 0.504E-03
DAV: 9 -0.292093446894E+03 -0.43762E-04 -0.91700E-06 165 0.127E-02 0.357E-03
DAV: 10 -0.292093496547E+03 -0.49653E-04 -0.36624E-06 156 0.901E-03 0.238E-03
DAV: 11 -0.292093554355E+03 -0.57808E-04 -0.53334E-06 165 0.874E-03 0.148E-03
DAV: 12 -0.292093599770E+03 -0.45415E-04 -0.28865E-06 165 0.606E-03 0.869E-04
DAV: 13 -0.292093623903E+03 -0.24134E-04 -0.14703E-06 141 0.353E-03 0.632E-04
DAV: 14 -0.292093639422E+03 -0.15518E-04 -0.94360E-07 156 0.267E-03 0.414E-04
DAV: 15 -0.292093654308E+03 -0.14887E-04 -0.69141E-07 132 0.180E-03 0.283E-04
DAV: 16 -0.292093660939E+03 -0.66303E-05 -0.34699E-07 156 0.141E-03
17 F= -.29209366E+03 E0= -.29209798E+03 d E =-.502306E-01
trial-energy change: -0.050231 1 .order -0.050544 -0.110297 0.009210
step: 0.5507(harm= 0.5514) dis= 0.02765 next Energy= -292.094021 (dE=-0.506E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292093908013E+03 -0.25370E-03 -0.93086E-02 186 0.111E+00 0.619E-02
DAV: 2 -0.292094025069E+03 -0.11706E-03 -0.17394E-03 219 0.133E-01 0.404E-02
DAV: 3 -0.292094017816E+03 0.72526E-05 -0.56537E-05 213 0.300E-02
18 F= -.29209402E+03 E0= -.29209836E+03 d E =-.505875E-01
curvature: -0.52 expect dE=-0.897E-01 dE for cont linesearch -0.147E-06
trial: gam= 0.92845 g(F)= 0.172E+00 g(S)= 0.000E+00 ort =-0.314E-03 (trialstep = 0.435E+00)
search vector abs. value= 0.473E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292136017167E+03 -0.41992E-01 -0.84438E+00 186 0.106E+01 0.645E-01
DAV: 2 -0.292146850367E+03 -0.10833E-01 -0.16621E-01 213 0.129E+00 0.410E-01
DAV: 3 -0.292146488763E+03 0.36160E-03 -0.57243E-03 237 0.286E-01 0.238E-01
DAV: 4 -0.292147157653E+03 -0.66889E-03 -0.27352E-03 204 0.221E-01 0.588E-02
DAV: 5 -0.292147209064E+03 -0.51411E-04 -0.60913E-04 228 0.887E-02 0.371E-02
DAV: 6 -0.292147213544E+03 -0.44800E-05 -0.14884E-04 210 0.435E-02 0.182E-02
DAV: 7 -0.292147225959E+03 -0.12415E-04 -0.27607E-05 201 0.212E-02 0.828E-03
DAV: 8 -0.292147241413E+03 -0.15454E-04 -0.46872E-06 138 0.875E-03 0.300E-03
DAV: 9 -0.292147253771E+03 -0.12358E-04 -0.21908E-06 147 0.491E-03 0.169E-03
DAV: 10 -0.292147265363E+03 -0.11592E-04 -0.10756E-06 147 0.284E-03 0.120E-03
DAV: 11 -0.292147278938E+03 -0.13575E-04 -0.12297E-06 129 0.277E-03 0.795E-04
DAV: 12 -0.292147289269E+03 -0.10331E-04 -0.13033E-06 147 0.350E-03 0.131E-03
DAV: 13 -0.292147292823E+03 -0.35533E-05 -0.51261E-07 156 0.185E-03
19 F= -.29214729E+03 E0= -.29215153E+03 d E =-.532750E-01
trial-energy change: -0.053275 1 .order -0.053359 -0.074617 -0.032102
step: 0.7637(harm= 0.7637) dis= 0.03763 next Energy= -292.159497 (dE=-0.655E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292153123819E+03 -0.58345E-02 -0.48177E+00 186 0.800E+00 0.490E-01
DAV: 2 -0.292159236858E+03 -0.61130E-02 -0.94520E-02 225 0.969E-01 0.312E-01
DAV: 3 -0.292158991620E+03 0.24524E-03 -0.31259E-03 225 0.211E-01 0.180E-01
DAV: 4 -0.292159376839E+03 -0.38522E-03 -0.15857E-03 207 0.165E-01 0.445E-02
DAV: 5 -0.292159403521E+03 -0.26682E-04 -0.33479E-04 228 0.664E-02 0.274E-02
DAV: 6 -0.292159409372E+03 -0.58517E-05 -0.87921E-05 210 0.331E-02
20 F= -.29215941E+03 E0= -.29216357E+03 d E =-.653916E-01
curvature: -1.05 expect dE=-0.169E+00 dE for cont linesearch -0.837E-06
trial: gam= 0.90484 g(F)= 0.160E+00 g(S)= 0.000E+00 ort = 0.613E-03 (trialstep = 0.432E+00)
search vector abs. value= 0.548E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292171656269E+03 -0.12253E-01 -0.96752E+00 186 0.114E+01 0.776E-01
DAV: 2 -0.292185735742E+03 -0.14079E-01 -0.22950E-01 237 0.155E+00 0.469E-01
DAV: 3 -0.292185084001E+03 0.65174E-03 -0.10620E-02 237 0.382E-01 0.276E-01
DAV: 4 -0.292185446654E+03 -0.36265E-03 -0.25894E-03 204 0.216E-01 0.981E-02
DAV: 5 -0.292185609883E+03 -0.16323E-03 -0.55462E-04 237 0.873E-02 0.333E-02
DAV: 6 -0.292185645194E+03 -0.35311E-04 -0.10568E-04 228 0.375E-02 0.180E-02
DAV: 7 -0.292185689946E+03 -0.44752E-04 -0.15238E-05 156 0.156E-02 0.793E-03
DAV: 8 -0.292185736771E+03 -0.46825E-04 -0.85799E-06 165 0.106E-02 0.350E-03
DAV: 9 -0.292185773000E+03 -0.36230E-04 -0.25193E-06 156 0.666E-03 0.215E-03
DAV: 10 -0.292185806297E+03 -0.33296E-04 -0.18484E-06 138 0.422E-03 0.144E-03
DAV: 11 -0.292185845707E+03 -0.39410E-04 -0.22817E-06 165 0.387E-03 0.854E-04
DAV: 12 -0.292185872632E+03 -0.26925E-04 -0.15659E-06 147 0.269E-03 0.634E-04
DAV: 13 -0.292185891377E+03 -0.18745E-04 -0.12079E-06 156 0.196E-03 0.337E-04
DAV: 14 -0.292185903239E+03 -0.11863E-04 -0.65606E-07 147 0.149E-03 0.291E-04
DAV: 15 -0.292185909420E+03 -0.61807E-05 -0.33907E-07 147 0.101E-03
21 F= -.29218591E+03 E0= -.29218998E+03 d E =-.265000E-01
trial-energy change: -0.026500 1 .order -0.026032 -0.069466 0.017403
step: 0.3474(harm= 0.3452) dis= 0.02039 next Energy= -292.187605 (dE=-0.282E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292187068303E+03 -0.11651E-02 -0.36930E-01 186 0.222E+00 0.153E-01
DAV: 2 -0.292187605084E+03 -0.53678E-03 -0.89384E-03 234 0.305E-01 0.922E-02
DAV: 3 -0.292187573239E+03 0.31845E-04 -0.41171E-04 210 0.761E-02 0.543E-02
DAV: 4 -0.292187584010E+03 -0.10771E-04 -0.11421E-04 204 0.450E-02 0.190E-02
DAV: 5 -0.292187587748E+03 -0.37383E-05 -0.21012E-05 171 0.178E-02
22 F= -.29218759E+03 E0= -.29219168E+03 d E =-.281784E-01
curvature: -0.59 expect dE=-0.646E-01 dE for cont linesearch -0.137E-07
trial: gam= 0.68679 g(F)= 0.110E+00 g(S)= 0.000E+00 ort = 0.113E-03 (trialstep = 0.415E+00)
search vector abs. value= 0.369E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292202646030E+03 -0.15062E-01 -0.68211E+00 186 0.946E+00 0.598E-01
DAV: 2 -0.292212758245E+03 -0.10112E-01 -0.14418E-01 216 0.123E+00 0.387E-01
DAV: 3 -0.292211902526E+03 0.85572E-03 -0.53243E-03 234 0.297E-01 0.228E-01
DAV: 4 -0.292212119655E+03 -0.21713E-03 -0.26018E-03 216 0.207E-01 0.681E-02
DAV: 5 -0.292212176323E+03 -0.56668E-04 -0.47571E-04 237 0.813E-02 0.360E-02
DAV: 6 -0.292212189967E+03 -0.13644E-04 -0.14392E-04 219 0.432E-02 0.185E-02
DAV: 7 -0.292212200269E+03 -0.10302E-04 -0.26190E-05 192 0.205E-02 0.874E-03
DAV: 8 -0.292212218904E+03 -0.18636E-04 -0.56973E-06 138 0.877E-03 0.350E-03
DAV: 9 -0.292212233694E+03 -0.14790E-04 -0.22592E-06 147 0.567E-03 0.160E-03
DAV: 10 -0.292212248917E+03 -0.15223E-04 -0.16888E-06 147 0.453E-03 0.136E-03
DAV: 11 -0.292212261002E+03 -0.12085E-04 -0.93927E-07 138 0.273E-03 0.947E-04
DAV: 12 -0.292212270248E+03 -0.92455E-05 -0.72854E-07 147 0.235E-03
23 F= -.29221227E+03 E0= -.29221631E+03 d E =-.246825E-01
trial-energy change: -0.024682 1 .order -0.024697 -0.045607 -0.003786
step: 0.4523(harm= 0.4523) dis= 0.01207 next Energy= -292.212456 (dE=-0.249E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292212372040E+03 -0.11104E-03 -0.55957E-02 189 0.857E-01 0.540E-02
DAV: 2 -0.292212455448E+03 -0.83408E-04 -0.11939E-03 219 0.111E-01 0.351E-02
DAV: 3 -0.292212449520E+03 0.59271E-05 -0.43654E-05 225 0.271E-02
24 F= -.29221245E+03 E0= -.29221648E+03 d E =-.248618E-01
curvature: -0.76 expect dE=-0.682E-01 dE for cont linesearch -0.350E-07
trial: gam= 0.81163 g(F)= 0.900E-01 g(S)= 0.000E+00 ort = 0.130E-03 (trialstep = 0.422E+00)
search vector abs. value= 0.333E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292229194025E+03 -0.16739E-01 -0.68212E+00 186 0.937E+00 0.603E-01
DAV: 2 -0.292239774007E+03 -0.10580E-01 -0.15237E-01 225 0.123E+00 0.361E-01
DAV: 3 -0.292239299126E+03 0.47488E-03 -0.42845E-03 204 0.277E-01 0.216E-01
DAV: 4 -0.292240005648E+03 -0.70652E-03 -0.35576E-03 216 0.236E-01 0.709E-02
DAV: 5 -0.292239977876E+03 0.27773E-04 -0.68236E-04 219 0.101E-01 0.404E-02
DAV: 6 -0.292239983486E+03 -0.56102E-05 -0.19984E-04 219 0.457E-02 0.187E-02
DAV: 7 -0.292239987776E+03 -0.42904E-05 -0.23040E-05 201 0.190E-02
25 F= -.29223999E+03 E0= -.29224400E+03 d E =-.275383E-01
trial-energy change: -0.027538 1 .order -0.027524 -0.038042 -0.017006
step: 0.7636(harm= 0.7636) dis= 0.02131 next Energy= -292.246847 (dE=-0.344E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292239595163E+03 0.38832E-03 -0.44650E+00 186 0.760E+00 0.486E-01
DAV: 2 -0.292246619409E+03 -0.70242E-02 -0.10041E-01 234 0.996E-01 0.291E-01
DAV: 3 -0.292246263037E+03 0.35637E-03 -0.28076E-03 207 0.224E-01 0.175E-01
DAV: 4 -0.292246718747E+03 -0.45571E-03 -0.23923E-03 207 0.193E-01 0.582E-02
DAV: 5 -0.292246701657E+03 0.17090E-04 -0.46197E-04 219 0.826E-02 0.334E-02
DAV: 6 -0.292246710152E+03 -0.84949E-05 -0.13974E-04 219 0.380E-02 0.151E-02
DAV: 7 -0.292246717914E+03 -0.77628E-05 -0.15091E-05 174 0.158E-02
26 F= -.29224672E+03 E0= -.29225071E+03 d E =-.342684E-01
curvature: -1.41 expect dE=-0.202E+00 dE for cont linesearch -0.232E-05
trial: gam= 1.58735 g(F)= 0.143E+00 g(S)= 0.000E+00 ort =-0.741E-03 (trialstep = 0.167E+00)
search vector abs. value= 0.980E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292261421894E+03 -0.14712E-01 -0.29457E+00 186 0.612E+00 0.394E-01
DAV: 2 -0.292266210391E+03 -0.47885E-02 -0.67706E-02 225 0.806E-01 0.232E-01
DAV: 3 -0.292266171301E+03 0.39091E-04 -0.17159E-03 225 0.163E-01 0.139E-01
DAV: 4 -0.292266537191E+03 -0.36589E-03 -0.12985E-03 219 0.142E-01 0.417E-02
DAV: 5 -0.292266534548E+03 0.26435E-05 -0.20921E-04 219 0.583E-02 0.254E-02
DAV: 6 -0.292266542149E+03 -0.76011E-05 -0.10465E-04 219 0.370E-02 0.113E-02
DAV: 7 -0.292266548525E+03 -0.63766E-05 -0.14952E-05 183 0.154E-02
27 F= -.29226655E+03 E0= -.29227052E+03 d E =-.198306E-01
trial-energy change: -0.019831 1 .order -0.019809 -0.023691 -0.015926
step: 0.5086(harm= 0.5086) dis= 0.02752 next Energy= -292.282860 (dE=-0.361E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292261492021E+03 0.50501E-02 -0.12404E+01 186 0.126E+01 0.802E-01
DAV: 2 -0.292281484801E+03 -0.19993E-01 -0.28034E-01 225 0.162E+00 0.475E-01
DAV: 3 -0.292281320694E+03 0.16411E-03 -0.71415E-03 237 0.326E-01 0.282E-01
DAV: 4 -0.292282727633E+03 -0.14069E-02 -0.50353E-03 219 0.277E-01 0.818E-02
DAV: 5 -0.292282711375E+03 0.16257E-04 -0.79236E-04 219 0.113E-01 0.492E-02
DAV: 6 -0.292282730529E+03 -0.19154E-04 -0.40390E-04 219 0.716E-02 0.227E-02
DAV: 7 -0.292282743204E+03 -0.12675E-04 -0.63466E-05 219 0.305E-02 0.104E-02
DAV: 8 -0.292282767328E+03 -0.24124E-04 -0.72575E-06 138 0.117E-02 0.471E-03
DAV: 9 -0.292282790870E+03 -0.23542E-04 -0.35174E-06 156 0.844E-03 0.207E-03
DAV: 10 -0.292282815231E+03 -0.24361E-04 -0.21093E-06 147 0.646E-03 0.141E-03
DAV: 11 -0.292282839068E+03 -0.23836E-04 -0.14689E-06 156 0.489E-03 0.134E-03
DAV: 12 -0.292282855675E+03 -0.16608E-04 -0.96284E-07 147 0.374E-03 0.763E-04
DAV: 13 -0.292282870031E+03 -0.14356E-04 -0.86626E-07 147 0.314E-03 0.511E-04
DAV: 14 -0.292282879203E+03 -0.91720E-05 -0.55470E-07 147 0.219E-03
28 F= -.29228288E+03 E0= -.29228682E+03 d E =-.361613E-01
curvature: -1.75 expect dE=-0.152E+00 dE for cont linesearch -0.514E-06
trial: gam= 0.58300 g(F)= 0.867E-01 g(S)= 0.000E+00 ort =-0.536E-03 (trialstep = 0.235E+00)
search vector abs. value= 0.419E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292293189416E+03 -0.10319E-01 -0.27938E+00 186 0.586E+00 0.357E-01
DAV: 2 -0.292297926024E+03 -0.47366E-02 -0.63515E-02 225 0.766E-01 0.212E-01
DAV: 3 -0.292297915336E+03 0.10688E-04 -0.17686E-03 225 0.166E-01 0.125E-01
DAV: 4 -0.292298146577E+03 -0.23124E-03 -0.88104E-04 207 0.140E-01 0.304E-02
DAV: 5 -0.292298176144E+03 -0.29567E-04 -0.22952E-04 219 0.539E-02 0.232E-02
DAV: 6 -0.292298174682E+03 0.14612E-05 -0.41948E-05 210 0.245E-02
29 F= -.29229817E+03 E0= -.29230210E+03 d E =-.152955E-01
trial-energy change: -0.015295 1 .order -0.015328 -0.020311 -0.010346
step: 0.4791(harm= 0.4791) dis= 0.02116 next Energy= -292.303578 (dE=-0.207E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292298105118E+03 0.71025E-04 -0.30137E+00 186 0.609E+00 0.373E-01
DAV: 2 -0.292303222524E+03 -0.51174E-02 -0.68733E-02 228 0.796E-01 0.221E-01
DAV: 3 -0.292303218128E+03 0.43965E-05 -0.18955E-03 237 0.173E-01 0.130E-01
DAV: 4 -0.292303460816E+03 -0.24269E-03 -0.94590E-04 219 0.147E-01 0.312E-02
DAV: 5 -0.292303495655E+03 -0.34839E-04 -0.25224E-04 219 0.565E-02 0.242E-02
DAV: 6 -0.292303498570E+03 -0.29155E-05 -0.43874E-05 210 0.250E-02
30 F= -.29230350E+03 E0= -.29230741E+03 d E =-.206194E-01
curvature: -1.16 expect dE=-0.576E-01 dE for cont linesearch -0.111E-08
trial: gam= 0.56301 g(F)= 0.495E-01 g(S)= 0.000E+00 ort =-0.200E-04 (trialstep = 0.284E+00)
search vector abs. value= 0.182E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292309372170E+03 -0.58765E-02 -0.17320E+00 186 0.450E+00 0.297E-01
DAV: 2 -0.292312302024E+03 -0.29299E-02 -0.40811E-02 216 0.602E-01 0.168E-01
DAV: 3 -0.292312311948E+03 -0.99241E-05 -0.13265E-03 237 0.131E-01 0.976E-02
DAV: 4 -0.292312403076E+03 -0.91129E-04 -0.49187E-04 210 0.102E-01 0.254E-02
DAV: 5 -0.292312422026E+03 -0.18949E-04 -0.12869E-04 228 0.404E-02 0.162E-02
DAV: 6 -0.292312425674E+03 -0.36480E-05 -0.20585E-05 192 0.176E-02
31 F= -.29231243E+03 E0= -.29231634E+03 d E =-.892710E-02
trial-energy change: -0.008927 1 .order -0.008904 -0.014053 -0.003756
step: 0.3874(harm= 0.3874) dis= 0.01242 next Energy= -292.313088 (dE=-0.959E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292312697939E+03 -0.27591E-03 -0.23060E-01 192 0.165E+00 0.109E-01
DAV: 2 -0.292313096257E+03 -0.39832E-03 -0.54996E-03 219 0.222E-01 0.617E-02
DAV: 3 -0.292313092382E+03 0.38753E-05 -0.17692E-04 237 0.485E-02 0.361E-02
DAV: 4 -0.292313105141E+03 -0.12759E-04 -0.67572E-05 228 0.387E-02 0.965E-03
DAV: 5 -0.292313112303E+03 -0.71624E-05 -0.17511E-05 174 0.158E-02
32 F= -.29231311E+03 E0= -.29231703E+03 d E =-.961373E-02
curvature: -0.71 expect dE=-0.265E-01 dE for cont linesearch -0.326E-06
trial: gam= 0.75376 g(F)= 0.371E-01 g(S)= 0.000E+00 ort =-0.289E-03 (trialstep = 0.305E+00)
search vector abs. value= 0.140E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292317303747E+03 -0.41986E-02 -0.14702E+00 186 0.414E+00 0.275E-01
DAV: 2 -0.292319671974E+03 -0.23682E-02 -0.34419E-02 216 0.555E-01 0.157E-01
DAV: 3 -0.292319715688E+03 -0.43714E-04 -0.12037E-03 228 0.131E-01 0.900E-02
DAV: 4 -0.292319876250E+03 -0.16056E-03 -0.46411E-04 207 0.888E-02 0.269E-02
DAV: 5 -0.292319887254E+03 -0.11003E-04 -0.94983E-05 219 0.378E-02 0.145E-02
DAV: 6 -0.292319888845E+03 -0.15914E-05 -0.18242E-05 150 0.160E-02
33 F= -.29231989E+03 E0= -.29232382E+03 d E =-.677654E-02
trial-energy change: -0.006777 1 .order -0.006735 -0.011234 -0.002236
step: 0.3777(harm= 0.3803) dis= 0.01029 next Energy= -292.320158 (dE=-0.705E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292320028748E+03 -0.14149E-03 -0.84959E-02 192 0.994E-01 0.670E-02
DAV: 2 -0.292320168356E+03 -0.13961E-03 -0.20015E-03 213 0.134E-01 0.375E-02
DAV: 3 -0.292320169833E+03 -0.14770E-05 -0.69900E-05 228 0.319E-02
34 F= -.29232017E+03 E0= -.29232410E+03 d E =-.705753E-02
curvature: -0.72 expect dE=-0.150E-01 dE for cont linesearch -0.567E-06
trial: gam= 0.53611 g(F)= 0.208E-01 g(S)= 0.000E+00 ort = 0.332E-03 (trialstep = 0.319E+00)
search vector abs. value= 0.615E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292323612152E+03 -0.34438E-02 -0.65836E-01 186 0.289E+00 0.184E-01
DAV: 2 -0.292324634281E+03 -0.10221E-02 -0.14446E-02 216 0.383E-01 0.108E-01
DAV: 3 -0.292324614747E+03 0.19535E-04 -0.50962E-04 237 0.911E-02 0.620E-02
DAV: 4 -0.292324699734E+03 -0.84988E-04 -0.22728E-04 213 0.560E-02 0.195E-02
DAV: 5 -0.292324710969E+03 -0.11234E-04 -0.36401E-05 201 0.227E-02 0.975E-03
DAV: 6 -0.292324714515E+03 -0.35460E-05 -0.46027E-06 147 0.765E-03
35 F= -.29232471E+03 E0= -.29232866E+03 d E =-.454468E-02
trial-energy change: -0.004545 1 .order -0.004492 -0.006702 -0.002282
step: 0.4685(harm= 0.4841) dis= 0.00667 next Energy= -292.325253 (dE=-0.508E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292325065363E+03 -0.35439E-03 -0.14461E-01 189 0.136E+00 0.859E-02
DAV: 2 -0.292325301157E+03 -0.23579E-03 -0.32367E-03 216 0.181E-01 0.501E-02
DAV: 3 -0.292325295997E+03 0.51599E-05 -0.11008E-04 237 0.427E-02 0.290E-02
DAV: 4 -0.292325316396E+03 -0.20399E-04 -0.51379E-05 201 0.269E-02 0.925E-03
DAV: 5 -0.292325320400E+03 -0.40040E-05 -0.76819E-06 147 0.112E-02
36 F= -.29232532E+03 E0= -.29232928E+03 d E =-.515057E-02
curvature: -0.70 expect dE=-0.618E-02 dE for cont linesearch -0.540E-05
trial: gam= 0.41053 g(F)= 0.880E-02 g(S)= 0.000E+00 ort = 0.687E-03 (trialstep = 0.349E+00)
search vector abs. value= 0.197E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292326694679E+03 -0.13783E-02 -0.20853E-01 192 0.165E+00 0.109E-01
DAV: 2 -0.292327066504E+03 -0.37183E-03 -0.54349E-03 204 0.237E-01 0.706E-02
DAV: 3 -0.292327043304E+03 0.23201E-04 -0.21960E-04 225 0.553E-02 0.409E-02
DAV: 4 -0.292327050101E+03 -0.67970E-05 -0.73117E-05 204 0.340E-02
37 F= -.29232705E+03 E0= -.29233102E+03 d E =-.172970E-02
trial-energy change: -0.001730 1 .order -0.001722 -0.003170 -0.000275
step: 0.3822(harm= 0.3822) dis= 0.00270 next Energy= -292.327056 (dE=-0.174E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292327062964E+03 -0.19660E-04 -0.18855E-03 219 0.157E-01 0.132E-02
DAV: 2 -0.292327066393E+03 -0.34289E-05 -0.52081E-05 219 0.234E-02
38 F= -.29232707E+03 E0= -.29233104E+03 d E =-.174599E-02
curvature: -0.42 expect dE=-0.286E-02 dE for cont linesearch -0.137E-06
trial: gam= 0.81186 g(F)= 0.690E-02 g(S)= 0.000E+00 ort = 0.807E-04 (trialstep = 0.350E+00)
search vector abs. value= 0.200E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292328425917E+03 -0.13630E-02 -0.19221E-01 192 0.159E+00 0.102E-01
DAV: 2 -0.292328743709E+03 -0.31779E-03 -0.44374E-03 207 0.216E-01 0.660E-02
DAV: 3 -0.292328726451E+03 0.17258E-04 -0.17959E-04 219 0.534E-02 0.363E-02
DAV: 4 -0.292328748803E+03 -0.22351E-04 -0.67043E-05 204 0.328E-02 0.107E-02
DAV: 5 -0.292328752651E+03 -0.38482E-05 -0.10408E-05 147 0.126E-02
39 F= -.29232875E+03 E0= -.29233273E+03 d E =-.168626E-02
trial-energy change: -0.001686 1 .order -0.001662 -0.002439 -0.000885
step: 0.5497(harm= 0.5497) dis= 0.00384 next Energy= -292.328980 (dE=-0.191E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292328912056E+03 -0.16325E-03 -0.62464E-02 186 0.904E-01 0.576E-02
DAV: 2 -0.292329019149E+03 -0.10709E-03 -0.14628E-03 216 0.124E-01 0.369E-02
DAV: 3 -0.292329012006E+03 0.71428E-05 -0.55408E-05 219 0.299E-02
40 F= -.29232901E+03 E0= -.29233299E+03 d E =-.194561E-02
curvature: -0.79 expect dE=-0.524E-02 dE for cont linesearch -0.115E-06
trial: gam= 0.93239 g(F)= 0.663E-02 g(S)= 0.000E+00 ort = 0.540E-04 (trialstep = 0.324E+00)
search vector abs. value= 0.241E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292330218457E+03 -0.11993E-02 -0.19637E-01 186 0.160E+00 0.101E-01
DAV: 2 -0.292330521749E+03 -0.30329E-03 -0.43360E-03 213 0.213E-01 0.672E-02
DAV: 3 -0.292330503950E+03 0.17798E-04 -0.15986E-04 225 0.501E-02 0.373E-02
DAV: 4 -0.292330526627E+03 -0.22677E-04 -0.69935E-05 195 0.344E-02 0.937E-03
DAV: 5 -0.292330529835E+03 -0.32081E-05 -0.14337E-05 165 0.144E-02
41 F= -.29233053E+03 E0= -.29233451E+03 d E =-.151783E-02
trial-energy change: -0.001518 1 .order -0.001484 -0.002162 -0.000806
step: 0.5160(harm= 0.5160) dis= 0.00362 next Energy= -292.330735 (dE=-0.172E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292330668364E+03 -0.14174E-03 -0.69770E-02 186 0.953E-01 0.590E-02
DAV: 2 -0.292330781752E+03 -0.11339E-03 -0.15849E-03 204 0.129E-01 0.393E-02
DAV: 3 -0.292330772911E+03 0.88414E-05 -0.54625E-05 219 0.295E-02
42 F= -.29233077E+03 E0= -.29233476E+03 d E =-.176090E-02
curvature: -0.93 expect dE=-0.690E-02 dE for cont linesearch -0.320E-06
trial: gam= 1.11459 g(F)= 0.740E-02 g(S)= 0.000E+00 ort = 0.910E-04 (trialstep = 0.233E+00)
search vector abs. value= 0.376E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292331996984E+03 -0.12152E-02 -0.14331E-01 186 0.134E+00 0.871E-02
DAV: 2 -0.292332184747E+03 -0.18776E-03 -0.28849E-03 213 0.172E-01 0.557E-02
DAV: 3 -0.292332183292E+03 0.14552E-05 -0.98599E-05 237 0.388E-02
43 F= -.29233218E+03 E0= -.29233618E+03 d E =-.141038E-02
trial-energy change: -0.001410 1 .order -0.001411 -0.001744 -0.001078
step: 0.6094(harm= 0.6094) dis= 0.00631 next Energy= -292.333057 (dE=-0.228E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292332567463E+03 -0.38272E-03 -0.37585E-01 186 0.217E+00 0.141E-01
DAV: 2 -0.292333063268E+03 -0.49580E-03 -0.75296E-03 216 0.277E-01 0.896E-02
DAV: 3 -0.292333051488E+03 0.11780E-04 -0.25480E-04 228 0.624E-02 0.462E-02
DAV: 4 -0.292333108250E+03 -0.56762E-04 -0.98711E-05 213 0.380E-02 0.107E-02
DAV: 5 -0.292333112179E+03 -0.39292E-05 -0.15346E-05 156 0.152E-02
44 F= -.29233311E+03 E0= -.29233713E+03 d E =-.233927E-02
curvature: -1.53 expect dE=-0.115E-01 dE for cont linesearch -0.519E-08
trial: gam= 1.01862 g(F)= 0.752E-02 g(S)= 0.000E+00 ort = 0.113E-04 (trialstep = 0.249E+00)
search vector abs. value= 0.465E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292334253712E+03 -0.11455E-02 -0.21980E-01 186 0.166E+00 0.102E-01
DAV: 2 -0.292334564600E+03 -0.31089E-03 -0.46166E-03 204 0.218E-01 0.656E-02
DAV: 3 -0.292334554645E+03 0.99550E-05 -0.15359E-04 243 0.463E-02 0.355E-02
DAV: 4 -0.292334591512E+03 -0.36868E-04 -0.54796E-05 189 0.284E-02 0.834E-03
DAV: 5 -0.292334595605E+03 -0.40926E-05 -0.81962E-06 147 0.110E-02
45 F= -.29233460E+03 E0= -.29233863E+03 d E =-.148343E-02
trial-energy change: -0.001483 1 .order -0.001461 -0.001873 -0.001048
step: 0.5643(harm= 0.5643) dis= 0.00742 next Energy= -292.335238 (dE=-0.213E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292334741589E+03 -0.15008E-03 -0.35400E-01 186 0.211E+00 0.129E-01
DAV: 2 -0.292335240553E+03 -0.49896E-03 -0.74278E-03 195 0.276E-01 0.834E-02
DAV: 3 -0.292335220604E+03 0.19950E-04 -0.24732E-04 246 0.588E-02 0.452E-02
DAV: 4 -0.292335273918E+03 -0.53315E-04 -0.90087E-05 204 0.364E-02 0.107E-02
DAV: 5 -0.292335279269E+03 -0.53509E-05 -0.13579E-05 156 0.142E-02
46 F= -.29233528E+03 E0= -.29233934E+03 d E =-.216709E-02
curvature: -1.74 expect dE=-0.120E-01 dE for cont linesearch -0.147E-06
trial: gam= 0.90943 g(F)= 0.690E-02 g(S)= 0.000E+00 ort =-0.626E-04 (trialstep = 0.312E+00)
search vector abs. value= 0.453E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292336158981E+03 -0.88506E-03 -0.34140E-01 186 0.207E+00 0.127E-01
DAV: 2 -0.292336677061E+03 -0.51808E-03 -0.74992E-03 213 0.274E-01 0.860E-02
DAV: 3 -0.292336639990E+03 0.37071E-04 -0.20496E-04 228 0.576E-02 0.466E-02
DAV: 4 -0.292336689494E+03 -0.49504E-04 -0.10326E-04 198 0.389E-02 0.104E-02
DAV: 5 -0.292336695412E+03 -0.59185E-05 -0.16693E-05 183 0.155E-02
47 F= -.29233670E+03 E0= -.29234078E+03 d E =-.141614E-02
trial-energy change: -0.001416 1 .order -0.001391 -0.002134 -0.000649
step: 0.4481(harm= 0.4481) dis= 0.00638 next Energy= -292.336813 (dE=-0.153E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292336742296E+03 -0.52802E-04 -0.65257E-02 192 0.907E-01 0.556E-02
DAV: 2 -0.292336840258E+03 -0.97962E-04 -0.14482E-03 234 0.120E-01 0.374E-02
DAV: 3 -0.292336834898E+03 0.53597E-05 -0.37424E-05 183 0.249E-02
48 F= -.29233683E+03 E0= -.29234093E+03 d E =-.155563E-02
curvature: -1.48 expect dE=-0.106E-01 dE for cont linesearch -0.309E-06
trial: gam= 1.01720 g(F)= 0.712E-02 g(S)= 0.000E+00 ort = 0.971E-04 (trialstep = 0.283E+00)
search vector abs. value= 0.542E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292337839047E+03 -0.99879E-03 -0.34328E-01 186 0.205E+00 0.126E-01
DAV: 2 -0.292338326268E+03 -0.48722E-03 -0.72669E-03 225 0.268E-01 0.840E-02
DAV: 3 -0.292338310180E+03 0.16088E-04 -0.22218E-04 225 0.569E-02 0.437E-02
DAV: 4 -0.292338376677E+03 -0.66497E-04 -0.86954E-05 213 0.352E-02 0.105E-02
DAV: 5 -0.292338382920E+03 -0.62432E-05 -0.12730E-05 165 0.135E-02
49 F= -.29233838E+03 E0= -.29234249E+03 d E =-.154802E-02
trial-energy change: -0.001548 1 .order -0.001503 -0.002047 -0.000959
step: 0.4614(harm= 0.5334) dis= 0.00769 next Energy= -292.338695 (dE=-0.186E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292338573326E+03 -0.19665E-03 -0.13625E-01 186 0.129E+00 0.786E-02
DAV: 2 -0.292338769410E+03 -0.19608E-03 -0.29501E-03 225 0.170E-01 0.525E-02
DAV: 3 -0.292338762107E+03 0.73028E-05 -0.84636E-05 225 0.353E-02
50 F= -.29233876E+03 E0= -.29234288E+03 d E =-.192721E-02
curvature: -1.83 expect dE=-0.113E-01 dE for cont linesearch -0.359E-04
trial: gam= 0.74167 g(F)= 0.619E-02 g(S)= 0.000E+00 ort = 0.103E-02 (trialstep = 0.319E+00)
search vector abs. value= 0.375E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292340023729E+03 -0.12543E-02 -0.31895E-01 186 0.196E+00 0.123E-01
DAV: 2 -0.292340427622E+03 -0.40389E-03 -0.65769E-03 216 0.255E-01 0.822E-02
DAV: 3 -0.292340412334E+03 0.15288E-04 -0.21219E-04 234 0.561E-02 0.438E-02
DAV: 4 -0.292340484215E+03 -0.71881E-04 -0.10625E-04 213 0.391E-02 0.115E-02
DAV: 5 -0.292340489111E+03 -0.48956E-05 -0.16231E-05 183 0.160E-02
51 F= -.29234049E+03 E0= -.29234459E+03 d E =-.172700E-02
trial-energy change: -0.001727 1 .order -0.001674 -0.002217 -0.001132
step: 0.5418(harm= 0.6519) dis= 0.00790 next Energy= -292.340902 (dE=-0.214E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292340794341E+03 -0.31013E-03 -0.15691E-01 186 0.137E+00 0.847E-02
DAV: 2 -0.292341012257E+03 -0.21792E-03 -0.33446E-03 225 0.181E-01 0.571E-02
DAV: 3 -0.292341001043E+03 0.11215E-04 -0.10008E-04 237 0.389E-02 0.312E-02
DAV: 4 -0.292341036669E+03 -0.35626E-04 -0.55539E-05 195 0.283E-02 0.823E-03
DAV: 5 -0.292341039739E+03 -0.30698E-05 -0.83030E-06 147 0.118E-02
52 F= -.29234104E+03 E0= -.29234513E+03 d E =-.227763E-02
curvature: -1.57 expect dE=-0.925E-02 dE for cont linesearch -0.566E-04
trial: gam= 0.97424 g(F)= 0.590E-02 g(S)= 0.000E+00 ort = 0.116E-02 (trialstep = 0.312E+00)
search vector abs. value= 0.438E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292342168997E+03 -0.11323E-02 -0.40213E-01 186 0.221E+00 0.132E-01
DAV: 2 -0.292342746768E+03 -0.57777E-03 -0.86945E-03 207 0.291E-01 0.885E-02
DAV: 3 -0.292342714797E+03 0.31971E-04 -0.24288E-04 225 0.605E-02 0.493E-02
DAV: 4 -0.292342792574E+03 -0.77778E-04 -0.15632E-04 198 0.479E-02 0.132E-02
DAV: 5 -0.292342795747E+03 -0.31723E-05 -0.28062E-05 201 0.198E-02
53 F= -.29234280E+03 E0= -.29234687E+03 d E =-.175601E-02
trial-energy change: -0.001756 1 .order -0.001728 -0.002192 -0.001265
step: 0.7370(harm= 0.7370) dis= 0.01206 next Energy= -292.343632 (dE=-0.259E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292342513361E+03 0.27921E-03 -0.74924E-01 186 0.301E+00 0.180E-01
DAV: 2 -0.292343608205E+03 -0.10948E-02 -0.16286E-02 204 0.398E-01 0.121E-01
DAV: 3 -0.292343544047E+03 0.64158E-04 -0.45189E-04 228 0.828E-02 0.676E-02
DAV: 4 -0.292343670634E+03 -0.12659E-03 -0.29538E-04 207 0.657E-02 0.182E-02
DAV: 5 -0.292343675004E+03 -0.43700E-05 -0.54683E-05 219 0.276E-02
54 F= -.29234368E+03 E0= -.29234773E+03 d E =-.263527E-02
curvature: -2.29 expect dE=-0.208E-01 dE for cont linesearch -0.531E-07
trial: gam= 1.82746 g(F)= 0.908E-02 g(S)= 0.000E+00 ort =-0.318E-04 (trialstep = 0.112E+00)
search vector abs. value= 0.155E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292344269338E+03 -0.59870E-03 -0.19203E-01 186 0.150E+00 0.911E-02
DAV: 2 -0.292344573579E+03 -0.30424E-03 -0.42519E-03 207 0.197E-01 0.588E-02
DAV: 3 -0.292344568231E+03 0.53487E-05 -0.10091E-04 228 0.375E-02 0.324E-02
DAV: 4 -0.292344604038E+03 -0.35808E-04 -0.58879E-05 204 0.298E-02 0.786E-03
DAV: 5 -0.292344607595E+03 -0.35569E-05 -0.11122E-05 165 0.122E-02
55 F= -.29234461E+03 E0= -.29234866E+03 d E =-.932591E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000933 1 .order -0.000905 -0.001010 -0.000799
step: 0.4477(harm= 0.5359) dis= 0.01417 next Energy= -292.346093 (dE=-0.242E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292343312069E+03 0.12920E-02 -0.17261E+00 189 0.449E+00 0.272E-01
DAV: 2 -0.292345951094E+03 -0.26390E-02 -0.37719E-02 216 0.590E-01 0.177E-01
DAV: 3 -0.292345864577E+03 0.86517E-04 -0.93553E-04 219 0.113E-01 0.964E-02
DAV: 4 -0.292346108841E+03 -0.24426E-03 -0.49401E-04 204 0.868E-02 0.221E-02
DAV: 5 -0.292346123607E+03 -0.14765E-04 -0.98342E-05 219 0.345E-02 0.144E-02
DAV: 6 -0.292346129241E+03 -0.56345E-05 -0.25283E-05 183 0.164E-02
56 F= -.29234613E+03 E0= -.29235016E+03 d E =-.245424E-02
curvature: -4.41 expect dE=-0.378E-01 dE for cont linesearch -0.104E-03
ZBRENT: extrapolating
opt : 0.5706 next Energy= -292.346247 (dE=-0.257E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292345851577E+03 0.27203E-03 -0.23170E-01 192 0.165E+00 0.100E-01
DAV: 2 -0.292346212888E+03 -0.36131E-03 -0.50459E-03 207 0.216E-01 0.648E-02
DAV: 3 -0.292346203017E+03 0.98705E-05 -0.12496E-04 228 0.413E-02 0.349E-02
DAV: 4 -0.292346235813E+03 -0.32796E-04 -0.62431E-05 195 0.309E-02 0.786E-03
DAV: 5 -0.292346240926E+03 -0.51125E-05 -0.11692E-05 165 0.122E-02
57 F= -.29234624E+03 E0= -.29235027E+03 d E =-.256592E-02
curvature: -4.98 expect dE=-0.576E-01 dE for cont linesearch -0.463E-05
trial: gam= 0.93124 g(F)= 0.116E-01 g(S)= 0.000E+00 ort =-0.380E-03 (trialstep = 0.204E+00)
search vector abs. value= 0.145E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292346854595E+03 -0.61878E-03 -0.63051E-01 186 0.273E+00 0.162E-01
DAV: 2 -0.292347907009E+03 -0.10524E-02 -0.14127E-02 204 0.364E-01 0.107E-01
DAV: 3 -0.292347864656E+03 0.42353E-04 -0.34639E-04 246 0.690E-02 0.593E-02
DAV: 4 -0.292347937209E+03 -0.72553E-04 -0.17702E-04 204 0.521E-02 0.128E-02
DAV: 5 -0.292347945062E+03 -0.78529E-05 -0.36214E-05 210 0.215E-02
58 F= -.29234795E+03 E0= -.29235196E+03 d E =-.170414E-02
trial-energy change: -0.001704 1 .order -0.001670 -0.002281 -0.001060
step: 0.3805(harm= 0.3805) dis= 0.01166 next Energy= -292.348371 (dE=-0.213E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292347593967E+03 0.34324E-03 -0.47532E-01 186 0.237E+00 0.141E-01
DAV: 2 -0.292348394570E+03 -0.80060E-03 -0.10707E-02 207 0.317E-01 0.930E-02
DAV: 3 -0.292348361399E+03 0.33171E-04 -0.26000E-04 237 0.598E-02 0.515E-02
DAV: 4 -0.292348412046E+03 -0.50647E-04 -0.13442E-04 204 0.455E-02 0.113E-02
DAV: 5 -0.292348418659E+03 -0.66129E-05 -0.27244E-05 201 0.190E-02
59 F= -.29234842E+03 E0= -.29235242E+03 d E =-.217773E-02
curvature: -2.47 expect dE=-0.186E-01 dE for cont linesearch -0.616E-08
trial: gam= 0.60562 g(F)= 0.754E-02 g(S)= 0.000E+00 ort =-0.190E-04 (trialstep = 0.239E+00)
search vector abs. value= 0.608E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292349136294E+03 -0.72425E-03 -0.36782E-01 186 0.209E+00 0.124E-01
DAV: 2 -0.292349769814E+03 -0.63352E-03 -0.83199E-03 216 0.280E-01 0.826E-02
DAV: 3 -0.292349741147E+03 0.28668E-04 -0.19653E-04 243 0.555E-02 0.468E-02
DAV: 4 -0.292349785370E+03 -0.44223E-04 -0.11883E-04 204 0.440E-02 0.109E-02
DAV: 5 -0.292349791234E+03 -0.58643E-05 -0.23704E-05 183 0.178E-02
60 F= -.29234979E+03 E0= -.29235378E+03 d E =-.137258E-02
trial-energy change: -0.001373 1 .order -0.001338 -0.001798 -0.000877
step: 0.4667(harm= 0.4667) dis= 0.00910 next Energy= -292.350174 (dE=-0.176E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292349643485E+03 0.14188E-03 -0.33377E-01 186 0.199E+00 0.118E-01
DAV: 2 -0.292350215922E+03 -0.57244E-03 -0.75461E-03 216 0.267E-01 0.788E-02
DAV: 3 -0.292350186973E+03 0.28949E-04 -0.17716E-04 234 0.529E-02 0.446E-02
DAV: 4 -0.292350223314E+03 -0.36341E-04 -0.10947E-04 207 0.423E-02 0.104E-02
DAV: 5 -0.292350228034E+03 -0.47202E-05 -0.22112E-05 183 0.172E-02
61 F= -.29235023E+03 E0= -.29235420E+03 d E =-.180938E-02
curvature: -1.89 expect dE=-0.114E-01 dE for cont linesearch -0.174E-07
trial: gam= 0.82616 g(F)= 0.606E-02 g(S)= 0.000E+00 ort =-0.237E-04 (trialstep = 0.285E+00)
search vector abs. value= 0.475E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292350886023E+03 -0.66271E-03 -0.41593E-01 186 0.222E+00 0.129E-01
DAV: 2 -0.292351572278E+03 -0.68625E-03 -0.91017E-03 204 0.289E-01 0.871E-02
DAV: 3 -0.292351541898E+03 0.30380E-04 -0.21582E-04 228 0.586E-02 0.487E-02
DAV: 4 -0.292351592140E+03 -0.50242E-04 -0.12574E-04 219 0.436E-02 0.110E-02
DAV: 5 -0.292351597567E+03 -0.54265E-05 -0.23556E-05 201 0.176E-02
62 F= -.29235160E+03 E0= -.29235559E+03 d E =-.136953E-02
trial-energy change: -0.001370 1 .order -0.001346 -0.001719 -0.000973
step: 0.6557(harm= 0.6557) dis= 0.01121 next Energy= -292.352208 (dE=-0.198E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292351058287E+03 0.53385E-03 -0.70783E-01 186 0.290E+00 0.168E-01
DAV: 2 -0.292352218509E+03 -0.11602E-02 -0.15475E-02 204 0.377E-01 0.114E-01
DAV: 3 -0.292352165134E+03 0.53374E-04 -0.36688E-04 228 0.762E-02 0.635E-02
DAV: 4 -0.292352247868E+03 -0.82734E-04 -0.21400E-04 219 0.568E-02 0.143E-02
DAV: 5 -0.292352255500E+03 -0.76316E-05 -0.40276E-05 210 0.230E-02
63 F= -.29235226E+03 E0= -.29235627E+03 d E =-.202747E-02
curvature: -2.58 expect dE=-0.133E-01 dE for cont linesearch -0.131E-07
trial: gam= 0.84679 g(F)= 0.515E-02 g(S)= 0.000E+00 ort =-0.155E-04 (trialstep = 0.359E+00)
search vector abs. value= 0.392E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292352228122E+03 0.19747E-04 -0.56568E-01 186 0.260E+00 0.155E-01
DAV: 2 -0.292353192734E+03 -0.96461E-03 -0.12997E-02 204 0.348E-01 0.105E-01
DAV: 3 -0.292353134559E+03 0.58175E-04 -0.32463E-04 228 0.700E-02 0.598E-02
DAV: 4 -0.292353193090E+03 -0.58531E-04 -0.17971E-04 213 0.526E-02 0.131E-02
DAV: 5 -0.292353200088E+03 -0.69979E-05 -0.34494E-05 201 0.217E-02
64 F= -.29235320E+03 E0= -.29235723E+03 d E =-.944588E-03
trial-energy change: -0.000945 1 .order -0.000920 -0.001843 0.000004
step: 0.3580(harm= 0.3580) dis= 0.00555 next Energy= -292.353175 (dE=-0.920E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292353203769E+03 -0.10679E-04 -0.60022E-06 147 0.909E-03 0.369E-03
DAV: 2 -0.292353206405E+03 -0.26360E-05 -0.84181E-07 147 0.366E-03
65 F= -.29235321E+03 E0= -.29235723E+03 d E =-.950905E-03
curvature: -1.37 expect dE=-0.561E-02 dE for cont linesearch -0.108E-06
trial: gam= 0.80565 g(F)= 0.411E-02 g(S)= 0.000E+00 ort = 0.556E-04 (trialstep = 0.359E+00)
search vector abs. value= 0.297E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292353667958E+03 -0.46419E-03 -0.40156E-01 186 0.216E+00 0.125E-01
DAV: 2 -0.292354279900E+03 -0.61194E-03 -0.85169E-03 207 0.277E-01 0.867E-02
DAV: 3 -0.292354246915E+03 0.32986E-04 -0.21399E-04 234 0.556E-02 0.487E-02
DAV: 4 -0.292354295877E+03 -0.48963E-04 -0.11645E-04 213 0.422E-02 0.111E-02
DAV: 5 -0.292354301222E+03 -0.53443E-05 -0.21947E-05 201 0.172E-02
66 F= -.29235430E+03 E0= -.29235832E+03 d E =-.109482E-02
trial-energy change: -0.001095 1 .order -0.001083 -0.001488 -0.000678
step: 0.6585(harm= 0.6585) dis= 0.01036 next Energy= -292.354573 (dE=-0.137E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292354146608E+03 0.14927E-03 -0.28092E-01 186 0.181E+00 0.105E-01
DAV: 2 -0.292354581906E+03 -0.43530E-03 -0.59828E-03 204 0.232E-01 0.723E-02
DAV: 3 -0.292354558885E+03 0.23020E-04 -0.14744E-04 228 0.465E-02 0.408E-02
DAV: 4 -0.292354593197E+03 -0.34312E-04 -0.82518E-05 213 0.356E-02 0.943E-03
DAV: 5 -0.292354597371E+03 -0.41743E-05 -0.15244E-05 174 0.147E-02
67 F= -.29235460E+03 E0= -.29235861E+03 d E =-.139097E-02
curvature: -2.35 expect dE=-0.121E-01 dE for cont linesearch -0.963E-13
trial: gam= 1.25817 g(F)= 0.515E-02 g(S)= 0.000E+00 ort = 0.348E-07 (trialstep = 0.238E+00)
search vector abs. value= 0.521E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292355086176E+03 -0.49298E-03 -0.32178E-01 186 0.194E+00 0.111E-01
DAV: 2 -0.292355574953E+03 -0.48878E-03 -0.66897E-03 207 0.248E-01 0.756E-02
DAV: 3 -0.292355554618E+03 0.20335E-04 -0.16199E-04 225 0.486E-02 0.412E-02
DAV: 4 -0.292355594522E+03 -0.39903E-04 -0.80537E-05 213 0.351E-02 0.888E-03
DAV: 5 -0.292355599220E+03 -0.46980E-05 -0.14194E-05 174 0.133E-02
68 F= -.29235560E+03 E0= -.29235960E+03 d E =-.100185E-02
trial-energy change: -0.001002 1 .order -0.000983 -0.001228 -0.000739
step: 0.5983(harm= 0.5983) dis= 0.01259 next Energy= -292.356139 (dE=-0.154E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292355022144E+03 0.57238E-03 -0.73446E-01 186 0.293E+00 0.168E-01
DAV: 2 -0.292356131193E+03 -0.11090E-02 -0.15289E-02 207 0.375E-01 0.114E-01
DAV: 3 -0.292356082697E+03 0.48496E-04 -0.37255E-04 234 0.736E-02 0.624E-02
DAV: 4 -0.292356171754E+03 -0.89057E-04 -0.18465E-04 213 0.532E-02 0.135E-02
DAV: 5 -0.292356180109E+03 -0.83545E-05 -0.33711E-05 201 0.203E-02
69 F= -.29235618E+03 E0= -.29236017E+03 d E =-.158274E-02
curvature: -3.02 expect dE=-0.142E-01 dE for cont linesearch -0.533E-08
trial: gam= 0.88694 g(F)= 0.470E-02 g(S)= 0.000E+00 ort = 0.959E-05 (trialstep = 0.310E+00)
search vector abs. value= 0.457E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292356434160E+03 -0.26241E-03 -0.49622E-01 186 0.241E+00 0.138E-01
DAV: 2 -0.292357221991E+03 -0.78783E-03 -0.10640E-02 198 0.315E-01 0.941E-02
DAV: 3 -0.292357184954E+03 0.37037E-04 -0.25330E-04 234 0.602E-02 0.529E-02
DAV: 4 -0.292357242087E+03 -0.57133E-04 -0.12426E-04 207 0.457E-02 0.111E-02
DAV: 5 -0.292357250220E+03 -0.81329E-05 -0.26304E-05 201 0.183E-02
70 F= -.29235725E+03 E0= -.29236124E+03 d E =-.107011E-02
trial-energy change: -0.001070 1 .order -0.001052 -0.001460 -0.000644
step: 0.5555(harm= 0.5555) dis= 0.01107 next Energy= -292.357487 (dE=-0.131E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292357007629E+03 0.23446E-03 -0.30976E-01 186 0.191E+00 0.109E-01
DAV: 2 -0.292357499151E+03 -0.49152E-03 -0.66372E-03 198 0.249E-01 0.742E-02
DAV: 3 -0.292357474770E+03 0.24381E-04 -0.15741E-04 237 0.475E-02 0.416E-02
DAV: 4 -0.292357508369E+03 -0.33599E-04 -0.76826E-05 213 0.363E-02 0.877E-03
DAV: 5 -0.292357514296E+03 -0.59270E-05 -0.16355E-05 192 0.147E-02
71 F= -.29235751E+03 E0= -.29236151E+03 d E =-.133419E-02
curvature: -2.70 expect dE=-0.137E-01 dE for cont linesearch -0.756E-08
trial: gam= 1.08954 g(F)= 0.508E-02 g(S)= 0.000E+00 ort = 0.113E-04 (trialstep = 0.277E+00)
search vector abs. value= 0.593E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292357801067E+03 -0.29270E-03 -0.50493E-01 186 0.242E+00 0.137E-01
DAV: 2 -0.292358612496E+03 -0.81143E-03 -0.10787E-02 198 0.311E-01 0.954E-02
DAV: 3 -0.292358577169E+03 0.35327E-04 -0.23230E-04 225 0.589E-02 0.542E-02
DAV: 4 -0.292358639456E+03 -0.62287E-04 -0.13525E-04 216 0.480E-02 0.110E-02
DAV: 5 -0.292358646275E+03 -0.68190E-05 -0.29554E-05 201 0.192E-02
72 F= -.29235865E+03 E0= -.29236265E+03 d E =-.113198E-02
trial-energy change: -0.001132 1 .order -0.001108 -0.001410 -0.000806
step: 0.6466(harm= 0.6466) dis= 0.01467 next Energy= -292.359162 (dE=-0.165E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292357690684E+03 0.94877E-03 -0.90285E-01 186 0.324E+00 0.184E-01
DAV: 2 -0.292359129667E+03 -0.14390E-02 -0.19320E-02 198 0.417E-01 0.128E-01
DAV: 3 -0.292359061596E+03 0.68071E-04 -0.41574E-04 225 0.787E-02 0.728E-02
DAV: 4 -0.292359174890E+03 -0.11329E-03 -0.24443E-04 216 0.645E-02 0.148E-02
DAV: 5 -0.292359185505E+03 -0.10615E-04 -0.53961E-05 219 0.259E-02 0.943E-03
DAV: 6 -0.292359190341E+03 -0.48362E-05 -0.63692E-06 141 0.964E-03
73 F= -.29235919E+03 E0= -.29236320E+03 d E =-.167605E-02
curvature: -3.77 expect dE=-0.308E-01 dE for cont linesearch -0.477E-07
trial: gam= 1.64160 g(F)= 0.818E-02 g(S)= 0.000E+00 ort =-0.274E-04 (trialstep = 0.124E+00)
search vector abs. value= 0.168E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292359590280E+03 -0.40478E-03 -0.28979E-01 186 0.183E+00 0.105E-01
DAV: 2 -0.292360056916E+03 -0.46664E-03 -0.62383E-03 198 0.236E-01 0.719E-02
DAV: 3 -0.292360038658E+03 0.18258E-04 -0.12868E-04 234 0.439E-02 0.409E-02
DAV: 4 -0.292360079649E+03 -0.40991E-04 -0.83791E-05 213 0.368E-02 0.883E-03
DAV: 5 -0.292360084272E+03 -0.46229E-05 -0.16848E-05 192 0.152E-02
74 F= -.29236008E+03 E0= -.29236409E+03 d E =-.893931E-03
trial-energy change: -0.000894 1 .order -0.000871 -0.001007 -0.000734
step: 0.4568(harm= 0.4568) dis= 0.01679 next Energy= -292.361047 (dE=-0.186E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292357631807E+03 0.24478E-02 -0.20924E+00 186 0.492E+00 0.283E-01
DAV: 2 -0.292360956005E+03 -0.33242E-02 -0.45222E-02 198 0.635E-01 0.193E-01
DAV: 3 -0.292360801816E+03 0.15419E-03 -0.93956E-04 225 0.119E-01 0.111E-01
DAV: 4 -0.292361117895E+03 -0.31608E-03 -0.61993E-04 213 0.100E-01 0.242E-02
DAV: 5 -0.292361135005E+03 -0.17110E-04 -0.12875E-04 219 0.414E-02 0.146E-02
DAV: 6 -0.292361142453E+03 -0.74475E-05 -0.22622E-05 192 0.162E-02
75 F= -.29236114E+03 E0= -.29236514E+03 d E =-.195211E-02
curvature: -4.72 expect dE=-0.233E-01 dE for cont linesearch -0.717E-05
trial: gam= 0.49807 g(F)= 0.494E-02 g(S)= 0.000E+00 ort = 0.505E-03 (trialstep = 0.190E+00)
search vector abs. value= 0.471E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292361613541E+03 -0.47854E-03 -0.19890E-01 186 0.154E+00 0.901E-02
DAV: 2 -0.292361943608E+03 -0.33007E-03 -0.44276E-03 195 0.202E-01 0.603E-02
DAV: 3 -0.292361929641E+03 0.13967E-04 -0.10098E-04 237 0.387E-02 0.346E-02
DAV: 4 -0.292361962291E+03 -0.32649E-04 -0.59094E-05 213 0.316E-02 0.759E-03
DAV: 5 -0.292361967553E+03 -0.52621E-05 -0.11450E-05 174 0.128E-02
76 F= -.29236197E+03 E0= -.29236597E+03 d E =-.825100E-03
trial-energy change: -0.000825 1 .order -0.000806 -0.000989 -0.000622
step: 0.5130(harm= 0.5130) dis= 0.00965 next Energy= -292.362475 (dE=-0.133E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292361586590E+03 0.37570E-03 -0.57067E-01 186 0.260E+00 0.151E-01
DAV: 2 -0.292362516594E+03 -0.93000E-03 -0.12689E-02 195 0.343E-01 0.102E-01
DAV: 3 -0.292362463824E+03 0.52769E-04 -0.28717E-04 234 0.660E-02 0.592E-02
DAV: 4 -0.292362551470E+03 -0.87646E-04 -0.18024E-04 198 0.553E-02 0.132E-02
DAV: 5 -0.292362558580E+03 -0.71096E-05 -0.36732E-05 201 0.225E-02
77 F= -.29236256E+03 E0= -.29236656E+03 d E =-.141613E-02
curvature: -2.33 expect dE=-0.936E-02 dE for cont linesearch -0.281E-05
trial: gam= 0.83939 g(F)= 0.402E-02 g(S)= 0.000E+00 ort = 0.239E-03 (trialstep = 0.255E+00)
search vector abs. value= 0.376E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292362946119E+03 -0.39465E-03 -0.28790E-01 186 0.186E+00 0.108E-01
DAV: 2 -0.292363397489E+03 -0.45137E-03 -0.63061E-03 207 0.245E-01 0.717E-02
DAV: 3 -0.292363373940E+03 0.23549E-04 -0.15520E-04 222 0.485E-02 0.418E-02
DAV: 4 -0.292363417297E+03 -0.43357E-04 -0.89272E-05 207 0.393E-02 0.102E-02
DAV: 5 -0.292363423040E+03 -0.57432E-05 -0.17527E-05 192 0.154E-02
78 F= -.29236342E+03 E0= -.29236741E+03 d E =-.864460E-03
trial-energy change: -0.000864 1 .order -0.000845 -0.001077 -0.000614
step: 0.5930(harm= 0.5930) dis= 0.00942 next Energy= -292.363811 (dE=-0.125E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292363014079E+03 0.40322E-03 -0.50592E-01 186 0.247E+00 0.143E-01
DAV: 2 -0.292363794003E+03 -0.77992E-03 -0.11034E-02 204 0.325E-01 0.952E-02
DAV: 3 -0.292363751163E+03 0.42840E-04 -0.27461E-04 222 0.643E-02 0.555E-02
DAV: 4 -0.292363826338E+03 -0.75175E-04 -0.15542E-04 198 0.518E-02 0.135E-02
DAV: 5 -0.292363834812E+03 -0.84742E-05 -0.31091E-05 210 0.203E-02
79 F= -.29236383E+03 E0= -.29236782E+03 d E =-.127623E-02
curvature: -2.64 expect dE=-0.107E-01 dE for cont linesearch -0.901E-07
trial: gam= 1.07308 g(F)= 0.407E-02 g(S)= 0.000E+00 ort =-0.358E-04 (trialstep = 0.256E+00)
search vector abs. value= 0.473E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292364090136E+03 -0.26380E-03 -0.35871E-01 186 0.208E+00 0.120E-01
DAV: 2 -0.292364642224E+03 -0.55209E-03 -0.77061E-03 207 0.272E-01 0.795E-02
DAV: 3 -0.292364615513E+03 0.26711E-04 -0.17169E-04 213 0.516E-02 0.459E-02
DAV: 4 -0.292364668273E+03 -0.52760E-04 -0.11759E-04 207 0.452E-02 0.107E-02
DAV: 5 -0.292364673127E+03 -0.48540E-05 -0.25040E-05 210 0.183E-02
80 F= -.29236467E+03 E0= -.29236865E+03 d E =-.838315E-03
trial-energy change: -0.000838 1 .order -0.000823 -0.001034 -0.000612
step: 0.6289(harm= 0.6289) dis= 0.01074 next Energy= -292.365103 (dE=-0.127E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292363932384E+03 0.73589E-03 -0.75646E-01 186 0.302E+00 0.174E-01
DAV: 2 -0.292365070328E+03 -0.11379E-02 -0.16189E-02 207 0.395E-01 0.116E-01
DAV: 3 -0.292365006606E+03 0.63722E-04 -0.36340E-04 216 0.749E-02 0.666E-02
DAV: 4 -0.292365130512E+03 -0.12391E-03 -0.24457E-04 207 0.655E-02 0.154E-02
DAV: 5 -0.292365138792E+03 -0.82791E-05 -0.52928E-05 219 0.264E-02
81 F= -.29236514E+03 E0= -.29236911E+03 d E =-.130398E-02
curvature: -3.69 expect dE=-0.167E-01 dE for cont linesearch -0.253E-07
trial: gam= 1.04999 g(F)= 0.453E-02 g(S)= 0.000E+00 ort = 0.180E-04 (trialstep = 0.276E+00)
search vector abs. value= 0.567E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292365402300E+03 -0.27179E-03 -0.46383E-01 186 0.237E+00 0.136E-01
DAV: 2 -0.292366093360E+03 -0.69106E-03 -0.97726E-03 207 0.309E-01 0.913E-02
DAV: 3 -0.292366057800E+03 0.35560E-04 -0.23235E-04 222 0.608E-02 0.521E-02
DAV: 4 -0.292366139498E+03 -0.81698E-04 -0.14791E-04 198 0.496E-02 0.127E-02
DAV: 5 -0.292366145450E+03 -0.59521E-05 -0.29335E-05 201 0.203E-02
82 F= -.29236615E+03 E0= -.29237011E+03 d E =-.100666E-02
trial-energy change: -0.001007 1 .order -0.000986 -0.001257 -0.000715
step: 0.6409(harm= 0.6409) dis= 0.01172 next Energy= -292.366598 (dE=-0.146E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292365358641E+03 0.78086E-03 -0.81036E-01 186 0.314E+00 0.179E-01
DAV: 2 -0.292366546554E+03 -0.11879E-02 -0.16997E-02 207 0.407E-01 0.121E-01
DAV: 3 -0.292366478798E+03 0.67756E-04 -0.40522E-04 222 0.800E-02 0.685E-02
DAV: 4 -0.292366630691E+03 -0.15189E-03 -0.25507E-04 207 0.653E-02 0.166E-02
DAV: 5 -0.292366640607E+03 -0.99155E-05 -0.50605E-05 219 0.263E-02
83 F= -.29236664E+03 E0= -.29237061E+03 d E =-.150182E-02
curvature: -3.99 expect dE=-0.235E-01 dE for cont linesearch -0.726E-07
trial: gam= 1.30278 g(F)= 0.589E-02 g(S)= 0.000E+00 ort = 0.321E-04 (trialstep = 0.194E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292366920932E+03 -0.29024E-03 -0.39996E-01 186 0.221E+00 0.126E-01
DAV: 2 -0.292367503345E+03 -0.58241E-03 -0.83342E-03 207 0.287E-01 0.855E-02
DAV: 3 -0.292367478118E+03 0.25227E-04 -0.20486E-04 225 0.577E-02 0.484E-02
DAV: 4 -0.292367560398E+03 -0.82280E-04 -0.13475E-04 207 0.470E-02 0.124E-02
DAV: 5 -0.292367564919E+03 -0.45212E-05 -0.26350E-05 192 0.199E-02
84 F= -.29236756E+03 E0= -.29237153E+03 d E =-.924313E-03
trial-energy change: -0.000924 1 .order -0.000894 -0.001148 -0.000641
step: 0.4384(harm= 0.4384) dis= 0.00988 next Energy= -292.367940 (dE=-0.130E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292367011546E+03 0.54885E-03 -0.63906E-01 186 0.279E+00 0.160E-01
DAV: 2 -0.292367932112E+03 -0.92057E-03 -0.13270E-02 207 0.362E-01 0.108E-01
DAV: 3 -0.292367886281E+03 0.45831E-04 -0.32780E-04 228 0.727E-02 0.612E-02
DAV: 4 -0.292368010151E+03 -0.12387E-03 -0.21428E-04 210 0.589E-02 0.155E-02
DAV: 5 -0.292368016474E+03 -0.63228E-05 -0.42956E-05 219 0.248E-02
85 F= -.29236802E+03 E0= -.29237197E+03 d E =-.137587E-02
curvature: -3.78 expect dE=-0.226E-01 dE for cont linesearch -0.861E-06
trial: gam= 1.02765 g(F)= 0.597E-02 g(S)= 0.000E+00 ort = 0.153E-03 (trialstep = 0.217E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292368273562E+03 -0.26341E-03 -0.55463E-01 186 0.261E+00 0.151E-01
DAV: 2 -0.292369061457E+03 -0.78789E-03 -0.11504E-02 204 0.340E-01 0.100E-01
DAV: 3 -0.292369026664E+03 0.34792E-04 -0.28258E-04 234 0.673E-02 0.570E-02
DAV: 4 -0.292369139077E+03 -0.11241E-03 -0.18998E-04 195 0.546E-02 0.146E-02
DAV: 5 -0.292369145399E+03 -0.63220E-05 -0.36915E-05 219 0.230E-02
86 F= -.29236915E+03 E0= -.29237310E+03 d E =-.112893E-02
trial-energy change: -0.001129 1 .order -0.001111 -0.001330 -0.000893
step: 0.6607(harm= 0.6607) dis= 0.01624 next Energy= -292.370040 (dE=-0.202E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292366508105E+03 0.26310E-02 -0.23151E+00 186 0.533E+00 0.310E-01
DAV: 2 -0.292369916520E+03 -0.34084E-02 -0.48053E-02 207 0.695E-01 0.205E-01
DAV: 3 -0.292369745460E+03 0.17106E-03 -0.11869E-03 225 0.137E-01 0.117E-01
DAV: 4 -0.292370103762E+03 -0.35830E-03 -0.78667E-04 207 0.111E-01 0.296E-02
DAV: 5 -0.292370128470E+03 -0.24708E-04 -0.15292E-04 228 0.468E-02 0.168E-02
DAV: 6 -0.292370137086E+03 -0.86163E-05 -0.42638E-05 219 0.216E-02
87 F= -.29237014E+03 E0= -.29237409E+03 d E =-.212061E-02
curvature: -6.16 expect dE=-0.492E-01 dE for cont linesearch -0.116E-04
trial: gam= 1.36432 g(F)= 0.798E-02 g(S)= 0.000E+00 ort = 0.463E-03 (trialstep = 0.157E+00)
search vector abs. value= 0.222E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292370447125E+03 -0.31866E-03 -0.56313E-01 186 0.264E+00 0.153E-01
DAV: 2 -0.292371209654E+03 -0.76253E-03 -0.11509E-02 204 0.340E-01 0.101E-01
DAV: 3 -0.292371190903E+03 0.18751E-04 -0.29415E-04 222 0.672E-02 0.557E-02
DAV: 4 -0.292371313635E+03 -0.12273E-03 -0.16447E-04 207 0.516E-02 0.130E-02
DAV: 5 -0.292371321913E+03 -0.82782E-05 -0.31272E-05 201 0.206E-02
88 F= -.29237132E+03 E0= -.29237527E+03 d E =-.118483E-02
trial-energy change: -0.001185 1 .order -0.001167 -0.001356 -0.000978
step: 0.5643(harm= 0.5643) dis= 0.01880 next Energy= -292.372567 (dE=-0.243E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292367001556E+03 0.43121E-02 -0.37581E+00 186 0.682E+00 0.395E-01
DAV: 2 -0.292372421397E+03 -0.54198E-02 -0.77349E-02 207 0.881E-01 0.260E-01
DAV: 3 -0.292372167366E+03 0.25403E-03 -0.19757E-03 225 0.175E-01 0.146E-01
DAV: 4 -0.292372750012E+03 -0.58265E-03 -0.11666E-03 207 0.138E-01 0.350E-02
DAV: 5 -0.292372781682E+03 -0.31671E-04 -0.22920E-04 219 0.556E-02 0.215E-02
DAV: 6 -0.292372790698E+03 -0.90153E-05 -0.66617E-05 213 0.270E-02
89 F= -.29237279E+03 E0= -.29237673E+03 d E =-.265361E-02
curvature: -7.27 expect dE=-0.428E-01 dE for cont linesearch -0.321E-04
trial: gam= 0.70208 g(F)= 0.589E-02 g(S)= 0.000E+00 ort = 0.989E-03 (trialstep = 0.239E+00)
search vector abs. value= 0.117E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292373022795E+03 -0.24111E-03 -0.68855E-01 186 0.292E+00 0.171E-01
DAV: 2 -0.292373986394E+03 -0.96360E-03 -0.14356E-02 198 0.379E-01 0.111E-01
DAV: 3 -0.292373966573E+03 0.19822E-04 -0.37758E-04 231 0.747E-02 0.617E-02
DAV: 4 -0.292374089583E+03 -0.12301E-03 -0.19179E-04 198 0.563E-02 0.142E-02
DAV: 5 -0.292374100317E+03 -0.10734E-04 -0.38164E-05 228 0.221E-02 0.916E-03
DAV: 6 -0.292374106474E+03 -0.61564E-05 -0.11039E-05 168 0.113E-02
90 F= -.29237411E+03 E0= -.29237803E+03 d E =-.131578E-02
trial-energy change: -0.001316 1 .order -0.001318 -0.001572 -0.001063
step: 0.7381(harm= 0.7381) dis= 0.01708 next Energy= -292.375220 (dE=-0.243E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292370665825E+03 0.34345E-02 -0.30088E+00 186 0.610E+00 0.356E-01
DAV: 2 -0.292374964092E+03 -0.42983E-02 -0.62738E-02 207 0.794E-01 0.232E-01
DAV: 3 -0.292374788300E+03 0.17579E-03 -0.16618E-03 225 0.157E-01 0.130E-01
DAV: 4 -0.292375237869E+03 -0.44957E-03 -0.86418E-04 207 0.119E-01 0.301E-02
DAV: 5 -0.292375269520E+03 -0.31651E-04 -0.17182E-04 219 0.470E-02 0.192E-02
DAV: 6 -0.292375278170E+03 -0.86503E-05 -0.53764E-05 213 0.241E-02
91 F= -.29237528E+03 E0= -.29237919E+03 d E =-.248747E-02
curvature: -6.54 expect dE=-0.607E-01 dE for cont linesearch -0.875E-05
trial: gam= 1.63806 g(F)= 0.928E-02 g(S)= 0.000E+00 ort = 0.395E-03 (trialstep = 0.122E+00)
search vector abs. value= 0.324E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292375607072E+03 -0.33755E-03 -0.49331E-01 186 0.247E+00 0.143E-01
DAV: 2 -0.292376297661E+03 -0.69059E-03 -0.10181E-02 207 0.318E-01 0.941E-02
DAV: 3 -0.292376284333E+03 0.13328E-04 -0.25199E-04 225 0.612E-02 0.523E-02
DAV: 4 -0.292376369985E+03 -0.85652E-04 -0.14046E-04 207 0.486E-02 0.118E-02
DAV: 5 -0.292376377927E+03 -0.79426E-05 -0.28727E-05 201 0.193E-02
92 F= -.29237638E+03 E0= -.29238029E+03 d E =-.109976E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001100 1 .order -0.001086 -0.001212 -0.000961
step: 0.4884(harm= 0.5882) dis= 0.01869 next Energy= -292.378198 (dE=-0.292E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292371678056E+03 0.46919E-02 -0.44399E+00 186 0.740E+00 0.428E-01
DAV: 2 -0.292378069419E+03 -0.63914E-02 -0.91628E-02 216 0.954E-01 0.282E-01
DAV: 3 -0.292377781403E+03 0.28802E-03 -0.22809E-03 225 0.185E-01 0.158E-01
DAV: 4 -0.292378380070E+03 -0.59867E-03 -0.13141E-03 207 0.149E-01 0.364E-02
DAV: 5 -0.292378418663E+03 -0.38593E-04 -0.27161E-04 219 0.595E-02 0.232E-02
DAV: 6 -0.292378429891E+03 -0.11228E-04 -0.89942E-05 213 0.312E-02 0.129E-02
DAV: 7 -0.292378432990E+03 -0.30987E-05 -0.10472E-05 174 0.130E-02
93 F= -.29237843E+03 E0= -.29238234E+03 d E =-.315482E-02
curvature: -9.15 expect dE=-0.662E-01 dE for cont linesearch -0.284E-03
ZBRENT: increasing intervall
opt : 1.2209 next Energy= -292.377311 (dE=-0.203E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292349893413E+03 0.28536E-01 -0.17752E+01 186 0.148E+01 0.862E-01
DAV: 2 -0.292376309540E+03 -0.26416E-01 -0.36829E-01 216 0.191E+00 0.565E-01
DAV: 3 -0.292374879477E+03 0.14301E-02 -0.93779E-03 228 0.373E-01 0.320E-01
DAV: 4 -0.292376766093E+03 -0.18866E-02 -0.49720E-03 216 0.291E-01 0.720E-02
DAV: 5 -0.292376946364E+03 -0.18027E-03 -0.10364E-03 228 0.116E-01 0.447E-02
DAV: 6 -0.292376979393E+03 -0.33029E-04 -0.30897E-04 219 0.588E-02 0.246E-02
DAV: 7 -0.292376987303E+03 -0.79101E-05 -0.42453E-05 219 0.250E-02
94 F= -.29237699E+03 E0= -.29238088E+03 d E =-.170913E-02
curvature: 36.21 expect dE= 0.149E+01 dE for cont linesearch 0.540E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7177 next Energy= -292.378796 (dE=-0.352E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292365942367E+03 0.11037E-01 -0.83727E+00 186 0.102E+01 0.591E-01
DAV: 2 -0.292378238548E+03 -0.12296E-01 -0.17466E-01 210 0.132E+00 0.389E-01
DAV: 3 -0.292377611716E+03 0.62683E-03 -0.44091E-03 237 0.256E-01 0.220E-01
DAV: 4 -0.292378764309E+03 -0.11526E-02 -0.27221E-03 216 0.214E-01 0.533E-02
DAV: 5 -0.292378820631E+03 -0.56322E-04 -0.57699E-04 228 0.858E-02 0.341E-02
DAV: 6 -0.292378830393E+03 -0.97622E-05 -0.19125E-04 207 0.455E-02 0.183E-02
DAV: 7 -0.292378829247E+03 0.11461E-05 -0.25506E-05 201 0.194E-02
95 F= -.29237883E+03 E0= -.29238273E+03 d E =-.355108E-02
curvature: -2.43 expect dE=-0.316E-01 dE for cont linesearch -0.186E-06
trial: gam= 1.34203 g(F)= 0.130E-01 g(S)= 0.000E+00 ort = 0.157E-03 (trialstep = 0.131E+00)
search vector abs. value= 0.596E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292378874665E+03 -0.44272E-04 -0.99896E-01 186 0.350E+00 0.202E-01
DAV: 2 -0.292380277578E+03 -0.14029E-02 -0.20462E-02 195 0.450E-01 0.136E-01
DAV: 3 -0.292380228224E+03 0.49354E-04 -0.49623E-04 234 0.892E-02 0.761E-02
DAV: 4 -0.292380376455E+03 -0.14823E-03 -0.33458E-04 216 0.727E-02 0.187E-02
DAV: 5 -0.292380380225E+03 -0.37702E-05 -0.66441E-05 219 0.303E-02
96 F= -.29238038E+03 E0= -.29238428E+03 d E =-.155098E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001551 1 .order -0.001527 -0.001727 -0.001327
step: 0.5237(harm= 0.5648) dis= 0.02769 next Energy= -292.382555 (dE=-0.373E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292369094790E+03 0.11282E-01 -0.89992E+00 186 0.105E+01 0.612E-01
DAV: 2 -0.292382296278E+03 -0.13201E-01 -0.18633E-01 216 0.136E+00 0.407E-01
DAV: 3 -0.292381644100E+03 0.65218E-03 -0.45041E-03 225 0.268E-01 0.229E-01
DAV: 4 -0.292382767698E+03 -0.11236E-02 -0.29139E-03 210 0.216E-01 0.546E-02
DAV: 5 -0.292382814748E+03 -0.47050E-04 -0.58054E-04 219 0.894E-02 0.333E-02
DAV: 6 -0.292382830912E+03 -0.16163E-04 -0.16987E-04 219 0.431E-02 0.178E-02
DAV: 7 -0.292382834322E+03 -0.34108E-05 -0.22982E-05 201 0.190E-02
97 F= -.29238283E+03 E0= -.29238672E+03 d E =-.400508E-02
curvature: -12.65 expect dE=-0.131E+00 dE for cont linesearch -0.118E-03
ZBRENT: extrapolating
opt : 0.6430 next Energy= -292.382975 (dE=-0.415E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292381716182E+03 0.11147E-02 -0.83076E-01 186 0.320E+00 0.186E-01
DAV: 2 -0.292382897201E+03 -0.11810E-02 -0.17174E-02 207 0.412E-01 0.123E-01
DAV: 3 -0.292382855515E+03 0.41685E-04 -0.42060E-04 219 0.811E-02 0.688E-02
DAV: 4 -0.292382969282E+03 -0.11377E-03 -0.26550E-04 210 0.655E-02 0.164E-02
DAV: 5 -0.292382978703E+03 -0.94206E-05 -0.52988E-05 219 0.268E-02
98 F= -.29238298E+03 E0= -.29238686E+03 d E =-.414946E-02
curvature: -15.07 expect dE=-0.217E+00 dE for cont linesearch -0.503E-05
trial: gam= 1.04450 g(F)= 0.144E-01 g(S)= 0.000E+00 ort =-0.446E-03 (trialstep = 0.210E+00)
search vector abs. value= 0.664E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292381032168E+03 0.19371E-02 -0.27937E+00 186 0.585E+00 0.339E-01
DAV: 2 -0.292385125657E+03 -0.40935E-02 -0.57615E-02 207 0.753E-01 0.227E-01
DAV: 3 -0.292384953921E+03 0.17174E-03 -0.13776E-03 225 0.147E-01 0.126E-01
DAV: 4 -0.292385306769E+03 -0.35285E-03 -0.89226E-04 210 0.120E-01 0.304E-02
DAV: 5 -0.292385318723E+03 -0.11954E-04 -0.17789E-04 219 0.503E-02 0.181E-02
DAV: 6 -0.292385329177E+03 -0.10454E-04 -0.52724E-05 219 0.243E-02 0.984E-03
DAV: 7 -0.292385333212E+03 -0.40353E-05 -0.60125E-06 165 0.109E-02
99 F= -.29238533E+03 E0= -.29238922E+03 d E =-.235451E-02
trial-energy change: -0.002355 1 .order -0.002326 -0.002923 -0.001729
step: 0.5129(harm= 0.5129) dis= 0.02845 next Energy= -292.386556 (dE=-0.358E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292377694079E+03 0.76351E-02 -0.58548E+00 186 0.846E+00 0.491E-01
DAV: 2 -0.292386162948E+03 -0.84689E-02 -0.11973E-01 216 0.109E+00 0.328E-01
DAV: 3 -0.292385766181E+03 0.39677E-03 -0.29184E-03 225 0.213E-01 0.181E-01
DAV: 4 -0.292386454495E+03 -0.68831E-03 -0.18076E-03 219 0.170E-01 0.428E-02
DAV: 5 -0.292386480497E+03 -0.26002E-04 -0.35284E-04 219 0.708E-02 0.256E-02
DAV: 6 -0.292386498414E+03 -0.17917E-04 -0.10524E-04 219 0.344E-02 0.141E-02
DAV: 7 -0.292386504364E+03 -0.59498E-05 -0.12629E-05 183 0.156E-02
100 F= -.29238650E+03 E0= -.29239038E+03 d E =-.352566E-02
curvature: -12.21 expect dE=-0.178E+00 dE for cont linesearch -0.405E-05
trial: gam= 1.00630 g(F)= 0.146E-01 g(S)= 0.000E+00 ort =-0.469E-03 (trialstep = 0.262E+00)
search vector abs. value= 0.686E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292382732192E+03 0.37662E-02 -0.43853E+00 186 0.731E+00 0.425E-01
DAV: 2 -0.292388939368E+03 -0.62072E-02 -0.87458E-02 207 0.932E-01 0.283E-01
DAV: 3 -0.292388670858E+03 0.26851E-03 -0.21935E-03 234 0.186E-01 0.155E-01
DAV: 4 -0.292389173946E+03 -0.50309E-03 -0.12501E-03 207 0.141E-01 0.344E-02
DAV: 5 -0.292389202849E+03 -0.28903E-04 -0.23985E-04 228 0.587E-02 0.205E-02
DAV: 6 -0.292389217086E+03 -0.14237E-04 -0.50592E-05 210 0.238E-02 0.108E-02
DAV: 7 -0.292389224595E+03 -0.75092E-05 -0.60005E-06 174 0.105E-02
101 F= -.29238922E+03 E0= -.29239310E+03 d E =-.272023E-02
trial-energy change: -0.002720 1 .order -0.002696 -0.003695 -0.001697
step: 0.4836(harm= 0.4836) dis= 0.02705 next Energy= -292.389921 (dE=-0.342E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292385232144E+03 0.39849E-02 -0.31628E+00 186 0.621E+00 0.361E-01
DAV: 2 -0.292389694032E+03 -0.44619E-02 -0.63164E-02 207 0.792E-01 0.240E-01
DAV: 3 -0.292389506867E+03 0.18716E-03 -0.15856E-03 225 0.158E-01 0.131E-01
DAV: 4 -0.292389878870E+03 -0.37200E-03 -0.90559E-04 207 0.120E-01 0.292E-02
DAV: 5 -0.292389900345E+03 -0.21475E-04 -0.17322E-04 228 0.502E-02 0.176E-02
DAV: 6 -0.292389912205E+03 -0.11860E-04 -0.38391E-05 204 0.207E-02 0.929E-03
DAV: 7 -0.292389918618E+03 -0.64123E-05 -0.43396E-06 156 0.907E-03
102 F= -.29238992E+03 E0= -.29239380E+03 d E =-.341425E-02
curvature: -11.74 expect dE=-0.120E+00 dE for cont linesearch -0.120E-05
trial: gam= 0.65578 g(F)= 0.102E-01 g(S)= 0.000E+00 ort =-0.265E-03 (trialstep = 0.306E+00)
search vector abs. value= 0.305E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292388114441E+03 0.17978E-02 -0.25794E+00 186 0.560E+00 0.329E-01
DAV: 2 -0.292391701699E+03 -0.35873E-02 -0.51575E-02 207 0.717E-01 0.218E-01
DAV: 3 -0.292391541416E+03 0.16028E-03 -0.14436E-03 225 0.144E-01 0.116E-01
DAV: 4 -0.292391855876E+03 -0.31446E-03 -0.65553E-04 216 0.102E-01 0.263E-02
DAV: 5 -0.292391878201E+03 -0.22325E-04 -0.12217E-04 219 0.416E-02 0.148E-02
DAV: 6 -0.292391886991E+03 -0.87900E-05 -0.21897E-05 195 0.162E-02
103 F= -.29239189E+03 E0= -.29239577E+03 d E =-.196837E-02
trial-energy change: -0.001968 1 .order -0.001950 -0.003060 -0.000840
step: 0.4216(harm= 0.4216) dis= 0.01543 next Energy= -292.392027 (dE=-0.211E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292391506383E+03 0.37182E-03 -0.36921E-01 186 0.212E+00 0.125E-01
DAV: 2 -0.292392026998E+03 -0.52062E-03 -0.73666E-03 207 0.271E-01 0.824E-02
DAV: 3 -0.292392009515E+03 0.17483E-04 -0.20326E-04 219 0.544E-02 0.433E-02
DAV: 4 -0.292392056621E+03 -0.47106E-04 -0.91692E-05 213 0.382E-02 0.977E-03
DAV: 5 -0.292392063059E+03 -0.64378E-05 -0.16405E-05 183 0.155E-02
104 F= -.29239206E+03 E0= -.29239594E+03 d E =-.214444E-02
curvature: -6.43 expect dE=-0.423E-01 dE for cont linesearch -0.128E-05
trial: gam= 0.62914 g(F)= 0.659E-02 g(S)= 0.000E+00 ort =-0.246E-03 (trialstep = 0.329E+00)
search vector abs. value= 0.127E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292391925619E+03 0.13100E-03 -0.11886E+00 186 0.380E+00 0.228E-01
DAV: 2 -0.292393529732E+03 -0.16041E-02 -0.24025E-02 198 0.491E-01 0.151E-01
DAV: 3 -0.292393446564E+03 0.83168E-04 -0.69937E-04 234 0.102E-01 0.808E-02
DAV: 4 -0.292393621052E+03 -0.17449E-03 -0.34821E-04 225 0.716E-02 0.191E-02
DAV: 5 -0.292393630125E+03 -0.90730E-05 -0.63852E-05 219 0.302E-02
105 F= -.29239363E+03 E0= -.29239751E+03 d E =-.156707E-02
trial-energy change: -0.001567 1 .order -0.001515 -0.002117 -0.000913
step: 0.5073(harm= 0.5786) dis= 0.01170 next Energy= -292.393886 (dE=-0.182E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292393460380E+03 0.16067E-03 -0.34878E-01 186 0.206E+00 0.124E-01
DAV: 2 -0.292393939146E+03 -0.47877E-03 -0.70940E-03 207 0.266E-01 0.815E-02
DAV: 3 -0.292393920511E+03 0.18635E-04 -0.20150E-04 237 0.552E-02 0.439E-02
DAV: 4 -0.292393976815E+03 -0.56304E-04 -0.10360E-04 228 0.391E-02 0.106E-02
DAV: 5 -0.292393981312E+03 -0.44964E-05 -0.18671E-05 192 0.169E-02
106 F= -.29239398E+03 E0= -.29239786E+03 d E =-.191825E-02
curvature: -5.24 expect dE=-0.254E-01 dE for cont linesearch -0.242E-04
trial: gam= 0.61756 g(F)= 0.485E-02 g(S)= 0.000E+00 ort = 0.765E-03 (trialstep = 0.365E+00)
search vector abs. value= 0.542E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292394619492E+03 -0.64268E-03 -0.60179E-01 186 0.272E+00 0.162E-01
DAV: 2 -0.292395397875E+03 -0.77838E-03 -0.11901E-02 207 0.348E-01 0.110E-01
DAV: 3 -0.292395345264E+03 0.52611E-04 -0.37860E-04 234 0.756E-02 0.595E-02
DAV: 4 -0.292395432744E+03 -0.87480E-04 -0.19470E-04 207 0.538E-02 0.146E-02
DAV: 5 -0.292395438003E+03 -0.52591E-05 -0.36976E-05 219 0.224E-02
107 F= -.29239544E+03 E0= -.29239931E+03 d E =-.145669E-02
trial-energy change: -0.001457 1 .order -0.001417 -0.001942 -0.000893
step: 0.6750(harm= 0.6750) dis= 0.00991 next Energy= -292.395778 (dE=-0.180E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292395222965E+03 0.20978E-03 -0.43548E-01 186 0.232E+00 0.138E-01
DAV: 2 -0.292395787529E+03 -0.56456E-03 -0.86417E-03 219 0.297E-01 0.932E-02
DAV: 3 -0.292395750940E+03 0.36588E-04 -0.27285E-04 234 0.645E-02 0.508E-02
DAV: 4 -0.292395817971E+03 -0.67031E-04 -0.14266E-04 210 0.461E-02 0.126E-02
DAV: 5 -0.292395822160E+03 -0.41890E-05 -0.26107E-05 183 0.193E-02
108 F= -.29239582E+03 E0= -.29239970E+03 d E =-.184085E-02
curvature: -3.44 expect dE=-0.259E-01 dE for cont linesearch -0.105E-05
trial: gam= 1.79180 g(F)= 0.752E-02 g(S)= 0.000E+00 ort =-0.129E-03 (trialstep = 0.128E+00)
search vector abs. value= 0.181E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292396294001E+03 -0.47603E-03 -0.24192E-01 186 0.172E+00 0.105E-01
DAV: 2 -0.292396601388E+03 -0.30739E-03 -0.47425E-03 210 0.221E-01 0.682E-02
DAV: 3 -0.292396586337E+03 0.15052E-04 -0.14461E-04 219 0.476E-02 0.362E-02
DAV: 4 -0.292396625789E+03 -0.39452E-04 -0.76365E-05 201 0.330E-02 0.908E-03
DAV: 5 -0.292396628305E+03 -0.25162E-05 -0.12972E-05 174 0.143E-02
109 F= -.29239663E+03 E0= -.29240050E+03 d E =-.806145E-03
trial-energy change: -0.000806 1 .order -0.000775 -0.000932 -0.000619
step: 0.3805(harm= 0.3805) dis= 0.01034 next Energy= -292.397209 (dE=-0.139E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292396023297E+03 0.60249E-03 -0.94583E-01 186 0.341E+00 0.207E-01
DAV: 2 -0.292397209403E+03 -0.11861E-02 -0.18472E-02 207 0.436E-01 0.135E-01
DAV: 3 -0.292397138696E+03 0.70708E-04 -0.56940E-04 225 0.939E-02 0.713E-02
DAV: 4 -0.292397275325E+03 -0.13663E-03 -0.29304E-04 210 0.647E-02 0.174E-02
DAV: 5 -0.292397280740E+03 -0.54149E-05 -0.52622E-05 219 0.275E-02
110 F= -.29239728E+03 E0= -.29240116E+03 d E =-.145858E-02
curvature: -4.73 expect dE=-0.244E-01 dE for cont linesearch -0.124E-06
trial: gam= 0.51546 g(F)= 0.516E-02 g(S)= 0.000E+00 ort = 0.690E-04 (trialstep = 0.178E+00)
search vector abs. value= 0.534E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292397897511E+03 -0.62219E-03 -0.13040E-01 192 0.126E+00 0.774E-02
DAV: 2 -0.292398059871E+03 -0.16236E-03 -0.24673E-03 210 0.161E-01 0.512E-02
DAV: 3 -0.292398053513E+03 0.63581E-05 -0.87977E-05 237 0.371E-02
111 F= -.29239805E+03 E0= -.29240193E+03 d E =-.772773E-03
trial-energy change: -0.000773 1 .order -0.000770 -0.000926 -0.000613
step: 0.5277(harm= 0.5277) dis= 0.00776 next Energy= -292.398651 (dE=-0.137E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292398087904E+03 -0.28033E-04 -0.49664E-01 192 0.246E+00 0.154E-01
DAV: 2 -0.292398648543E+03 -0.56064E-03 -0.90542E-03 192 0.310E-01 0.101E-01
DAV: 3 -0.292398624200E+03 0.24344E-04 -0.34694E-04 246 0.724E-02 0.495E-02
DAV: 4 -0.292398687960E+03 -0.63760E-04 -0.13719E-04 219 0.427E-02 0.128E-02
DAV: 5 -0.292398692240E+03 -0.42801E-05 -0.17593E-05 165 0.170E-02
112 F= -.29239869E+03 E0= -.29240257E+03 d E =-.141150E-02
curvature: -2.71 expect dE=-0.176E-01 dE for cont linesearch -0.511E-06
trial: gam= 1.30762 g(F)= 0.651E-02 g(S)= 0.000E+00 ort =-0.100E-03 (trialstep = 0.136E+00)
search vector abs. value= 0.975E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292399336177E+03 -0.64822E-03 -0.13211E-01 192 0.126E+00 0.779E-02
DAV: 2 -0.292399493115E+03 -0.15694E-03 -0.24441E-03 210 0.161E-01 0.517E-02
DAV: 3 -0.292399486406E+03 0.67089E-05 -0.83643E-05 219 0.368E-02
113 F= -.29239949E+03 E0= -.29240336E+03 d E =-.794166E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000794 1 .order -0.000790 -0.000866 -0.000713
step: 0.5434(harm= 0.7657) dis= 0.01066 next Energy= -292.401134 (dE=-0.244E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292399524266E+03 -0.31151E-04 -0.11804E+00 186 0.378E+00 0.236E-01
DAV: 2 -0.292400834963E+03 -0.13107E-02 -0.21322E-02 207 0.476E-01 0.155E-01
DAV: 3 -0.292400765812E+03 0.69151E-04 -0.76349E-04 228 0.109E-01 0.752E-02
DAV: 4 -0.292400899242E+03 -0.13343E-03 -0.35217E-04 195 0.681E-02 0.204E-02
DAV: 5 -0.292400903625E+03 -0.43829E-05 -0.50171E-05 219 0.283E-02
114 F= -.29240090E+03 E0= -.29240478E+03 d E =-.221138E-02
curvature: -5.12 expect dE=-0.250E-01 dE for cont linesearch -0.131E-03
ZBRENT: extrapolating
opt : 0.7192 next Energy= -292.401043 (dE=-0.235E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292400781504E+03 0.11774E-03 -0.22109E-01 192 0.164E+00 0.101E-01
DAV: 2 -0.292401047552E+03 -0.26605E-03 -0.41129E-03 219 0.208E-01 0.670E-02
DAV: 3 -0.292401035971E+03 0.11581E-04 -0.13898E-04 228 0.477E-02 0.333E-02
DAV: 4 -0.292401066899E+03 -0.30927E-04 -0.70168E-05 210 0.308E-02 0.924E-03
DAV: 5 -0.292401070090E+03 -0.31911E-05 -0.10065E-05 156 0.134E-02
115 F= -.29240107E+03 E0= -.29240494E+03 d E =-.237785E-02
curvature: -5.42 expect dE=-0.416E-01 dE for cont linesearch -0.335E-07
trial: gam= 1.12576 g(F)= 0.767E-02 g(S)= 0.000E+00 ort =-0.245E-04 (trialstep = 0.188E+00)
search vector abs. value= 0.131E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292401885762E+03 -0.81886E-03 -0.33117E-01 192 0.201E+00 0.124E-01
DAV: 2 -0.292402289903E+03 -0.40414E-03 -0.63116E-03 219 0.257E-01 0.835E-02
DAV: 3 -0.292402265179E+03 0.24724E-04 -0.21942E-04 219 0.594E-02 0.416E-02
DAV: 4 -0.292402306333E+03 -0.41154E-04 -0.11887E-04 210 0.396E-02 0.117E-02
DAV: 5 -0.292402307832E+03 -0.14996E-05 -0.18205E-05 174 0.170E-02
116 F= -.29240231E+03 E0= -.29240618E+03 d E =-.123774E-02
trial-energy change: -0.001238 1 .order -0.001190 -0.001434 -0.000947
step: 0.3598(harm= 0.5526) dis= 0.00800 next Energy= -292.402779 (dE=-0.171E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292402662539E+03 -0.35621E-03 -0.27875E-01 192 0.184E+00 0.114E-01
DAV: 2 -0.292403003740E+03 -0.34120E-03 -0.53317E-03 210 0.236E-01 0.767E-02
DAV: 3 -0.292402982974E+03 0.20767E-04 -0.18434E-04 210 0.546E-02 0.384E-02
DAV: 4 -0.292403016780E+03 -0.33806E-04 -0.10171E-04 219 0.367E-02 0.109E-02
DAV: 5 -0.292403017841E+03 -0.10614E-05 -0.15931E-05 174 0.160E-02
117 F= -.29240302E+03 E0= -.29240689E+03 d E =-.194775E-02
curvature: -3.42 expect dE=-0.149E-01 dE for cont linesearch -0.195E-03
ZBRENT: increasing intervall
opt : 0.7041 next Energy= -292.403166 (dE=-0.210E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292401848361E+03 0.11684E-02 -0.11135E+00 186 0.368E+00 0.227E-01
DAV: 2 -0.292403188112E+03 -0.13398E-02 -0.21207E-02 216 0.471E-01 0.153E-01
DAV: 3 -0.292403093451E+03 0.94661E-04 -0.73737E-04 219 0.109E-01 0.762E-02
DAV: 4 -0.292403220709E+03 -0.12726E-03 -0.39678E-04 210 0.725E-02 0.212E-02
DAV: 5 -0.292403221466E+03 -0.75692E-06 -0.64642E-05 219 0.310E-02
118 F= -.29240322E+03 E0= -.29240710E+03 d E =-.215138E-02
curvature: -2.59 expect dE=-0.355E-01 dE for cont linesearch -0.666E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5658 next Energy= -292.403349 (dE=-0.228E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292403131758E+03 0.88951E-04 -0.17898E-01 192 0.147E+00 0.913E-02
DAV: 2 -0.292403334710E+03 -0.20295E-03 -0.33395E-03 228 0.188E-01 0.613E-02
DAV: 3 -0.292403324011E+03 0.10699E-04 -0.12405E-04 228 0.436E-02 0.298E-02
DAV: 4 -0.292403349077E+03 -0.25066E-04 -0.59824E-05 219 0.279E-02 0.785E-03
DAV: 5 -0.292403351527E+03 -0.24508E-05 -0.75831E-06 147 0.112E-02
119 F= -.29240335E+03 E0= -.29240723E+03 d E =-.228144E-02
curvature: -4.93 expect dE=-0.413E-01 dE for cont linesearch -0.571E-05
trial: gam= 1.11675 g(F)= 0.837E-02 g(S)= 0.000E+00 ort = 0.390E-03 (trialstep = 0.200E+00)
search vector abs. value= 0.173E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292404114948E+03 -0.76587E-03 -0.50835E-01 192 0.249E+00 0.154E-01
DAV: 2 -0.292404709678E+03 -0.59473E-03 -0.96781E-03 207 0.318E-01 0.101E-01
DAV: 3 -0.292404676264E+03 0.33414E-04 -0.32475E-04 216 0.695E-02 0.483E-02
DAV: 4 -0.292404728211E+03 -0.51947E-04 -0.15126E-04 198 0.446E-02 0.122E-02
DAV: 5 -0.292404728985E+03 -0.77367E-06 -0.21981E-05 183 0.182E-02
120 F= -.29240473E+03 E0= -.29240860E+03 d E =-.137746E-02
trial-energy change: -0.001377 1 .order -0.001376 -0.001760 -0.000991
step: 0.4572(harm= 0.4572) dis= 0.01136 next Energy= -292.405365 (dE=-0.201E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292404424074E+03 0.30414E-03 -0.84549E-01 186 0.321E+00 0.198E-01
DAV: 2 -0.292405441195E+03 -0.10171E-02 -0.16204E-02 216 0.411E-01 0.130E-01
DAV: 3 -0.292405385009E+03 0.56186E-04 -0.52951E-04 216 0.896E-02 0.629E-02
DAV: 4 -0.292405474684E+03 -0.89675E-04 -0.25886E-04 219 0.585E-02 0.162E-02
DAV: 5 -0.292405476187E+03 -0.15036E-05 -0.40968E-05 210 0.248E-02
121 F= -.29240548E+03 E0= -.29240935E+03 d E =-.212466E-02
curvature: -4.49 expect dE=-0.362E-01 dE for cont linesearch -0.903E-05
trial: gam= 0.89066 g(F)= 0.806E-02 g(S)= 0.000E+00 ort = 0.590E-03 (trialstep = 0.251E+00)
search vector abs. value= 0.146E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292406158213E+03 -0.68353E-03 -0.70531E-01 186 0.293E+00 0.180E-01
DAV: 2 -0.292407006900E+03 -0.84869E-03 -0.13465E-02 201 0.374E-01 0.118E-01
DAV: 3 -0.292406968233E+03 0.38667E-04 -0.47729E-04 228 0.835E-02 0.572E-02
DAV: 4 -0.292407046917E+03 -0.78684E-04 -0.18441E-04 210 0.499E-02 0.142E-02
DAV: 5 -0.292407053609E+03 -0.66921E-05 -0.26027E-05 183 0.192E-02
122 F= -.29240705E+03 E0= -.29241093E+03 d E =-.157742E-02
trial-energy change: -0.001577 1 .order -0.001525 -0.002159 -0.000892
step: 0.3801(harm= 0.4282) dis= 0.00839 next Energy= -292.407289 (dE=-0.181E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292407142414E+03 -0.95497E-04 -0.18548E-01 192 0.150E+00 0.920E-02
DAV: 2 -0.292407368822E+03 -0.22641E-03 -0.35533E-03 210 0.192E-01 0.604E-02
DAV: 3 -0.292407360671E+03 0.81507E-05 -0.12418E-04 228 0.427E-02 0.293E-02
DAV: 4 -0.292407383659E+03 -0.22988E-04 -0.48781E-05 201 0.258E-02 0.731E-03
DAV: 5 -0.292407387312E+03 -0.36524E-05 -0.67419E-06 147 0.101E-02
123 F= -.29240739E+03 E0= -.29241126E+03 d E =-.191112E-02
curvature: -3.37 expect dE=-0.153E-01 dE for cont linesearch -0.285E-04
ZBRENT: extrapolating
opt : 0.4387 next Energy= -292.407420 (dE=-0.194E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292407384299E+03 -0.64003E-06 -0.38523E-02 192 0.685E-01 0.418E-02
DAV: 2 -0.292407432422E+03 -0.48122E-04 -0.73813E-04 219 0.874E-02 0.275E-02
DAV: 3 -0.292407431683E+03 0.73813E-06 -0.24823E-05 192 0.195E-02
124 F= -.29240743E+03 E0= -.29241130E+03 d E =-.195550E-02
curvature: -3.86 expect dE=-0.236E-01 dE for cont linesearch -0.977E-06
trial: gam= 0.87053 g(F)= 0.611E-02 g(S)= 0.000E+00 ort = 0.192E-03 (trialstep = 0.289E+00)
search vector abs. value= 0.117E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292407982544E+03 -0.55012E-03 -0.74505E-01 186 0.299E+00 0.186E-01
DAV: 2 -0.292408817631E+03 -0.83509E-03 -0.13802E-02 207 0.379E-01 0.122E-01
DAV: 3 -0.292408783914E+03 0.33718E-04 -0.49595E-04 216 0.856E-02 0.581E-02
DAV: 4 -0.292408872703E+03 -0.88789E-04 -0.20109E-04 219 0.524E-02 0.141E-02
DAV: 5 -0.292408877349E+03 -0.46462E-05 -0.29268E-05 183 0.207E-02
125 F= -.29240888E+03 E0= -.29241275E+03 d E =-.144567E-02
trial-energy change: -0.001446 1 .order -0.001416 -0.001813 -0.001018
step: 0.6589(harm= 0.6589) dis= 0.01273 next Energy= -292.409500 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292408107134E+03 0.76557E-03 -0.12282E+00 186 0.384E+00 0.238E-01
DAV: 2 -0.292409543726E+03 -0.14366E-02 -0.23062E-02 207 0.489E-01 0.156E-01
DAV: 3 -0.292409469111E+03 0.74615E-04 -0.79882E-04 213 0.109E-01 0.754E-02
DAV: 4 -0.292409608091E+03 -0.13898E-03 -0.34203E-04 216 0.684E-02 0.183E-02
DAV: 5 -0.292409615552E+03 -0.74615E-05 -0.52648E-05 210 0.275E-02
126 F= -.29240962E+03 E0= -.29241349E+03 d E =-.218387E-02
curvature: -6.15 expect dE=-0.513E-01 dE for cont linesearch -0.167E-05
trial: gam= 1.26709 g(F)= 0.833E-02 g(S)= 0.000E+00 ort = 0.179E-03 (trialstep = 0.216E+00)
search vector abs. value= 0.197E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292410234478E+03 -0.62639E-03 -0.70290E-01 186 0.290E+00 0.180E-01
DAV: 2 -0.292411075479E+03 -0.84100E-03 -0.13352E-02 207 0.373E-01 0.118E-01
DAV: 3 -0.292411033600E+03 0.41878E-04 -0.45492E-04 216 0.835E-02 0.563E-02
DAV: 4 -0.292411121559E+03 -0.87959E-04 -0.21075E-04 198 0.530E-02 0.153E-02
DAV: 5 -0.292411125070E+03 -0.35112E-05 -0.31533E-05 201 0.222E-02
127 F= -.29241113E+03 E0= -.29241500E+03 d E =-.150952E-02
trial-energy change: -0.001510 1 .order -0.001469 -0.001848 -0.001091
step: 0.4099(harm= 0.5268) dis= 0.01024 next Energy= -292.411644 (dE=-0.203E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292411134373E+03 -0.12814E-04 -0.56757E-01 186 0.261E+00 0.162E-01
DAV: 2 -0.292411813945E+03 -0.67957E-03 -0.10766E-02 207 0.335E-01 0.106E-01
DAV: 3 -0.292411776897E+03 0.37048E-04 -0.36618E-04 216 0.750E-02 0.504E-02
DAV: 4 -0.292411846397E+03 -0.69499E-04 -0.17032E-04 207 0.475E-02 0.137E-02
DAV: 5 -0.292411849553E+03 -0.31566E-05 -0.24493E-05 174 0.199E-02
128 F= -.29241185E+03 E0= -.29241572E+03 d E =-.223400E-02
curvature: -5.21 expect dE=-0.312E-01 dE for cont linesearch -0.900E-04
ZBRENT: increasing intervall
opt : 0.7979 next Energy= -292.411321 (dE=-0.171E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.292408679334E+03 0.31671E-02 -0.22682E+00 186 0.522E+00 0.324E-01
DAV: 2 -0.292411389821E+03 -0.27105E-02 -0.42912E-02 207 0.669E-01 0.212E-01
DAV: 3 -0.292411215297E+03 0.17452E-03 -0.14710E-03 216 0.150E-01 0.101E-01