Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-SXM2-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-SXM2-16GB
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C H N O
POSCAR found : 4 types and 1100 ions
NWRITE = -1
NWRITE = -1
NWRITE = -1
NWRITE = -1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 160 x 160 x 160...
creating 32 CUFFT plans with grid size 160 x 160 x 160...
creating 32 CUFFT plans with grid size 160 x 160 x 160...
creating 32 CUFFT plans with grid size 160 x 160 x 160...
FFT: planning ...
WAVECAR not read
prediction of wavefunctions initialized - no I/O
######################################################################
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.191564585506E+05 0.19156E+05 -0.14021E+06 4552 0.108E+03
DAV: 2 -0.512629556041E+04 -0.24283E+05 -0.23355E+05 5896 0.286E+02
DAV: 3 -0.762770309610E+04 -0.25014E+04 -0.24659E+04 5352 0.952E+01
DAV: 4 -0.770741398368E+04 -0.79711E+02 -0.79231E+02 5656 0.181E+01
DAV: 5 -0.771015456206E+04 -0.27406E+01 -0.27356E+01 5920 0.317E+00 0.138E+02
DAV: 6 -0.725773442042E+04 0.45242E+03 -0.83569E+02 5248 0.206E+01 0.802E+01
DAV: 7 -0.720649496897E+04 0.51239E+02 -0.37204E+02 6144 0.195E+01 0.552E+01
DAV: 8 -0.716507579944E+04 0.41419E+02 -0.14518E+02 6064 0.171E+01 0.324E+01
DAV: 9 -0.715070749351E+04 0.14368E+02 -0.11406E+02 6088 0.109E+01 0.206E+01
DAV: 10 -0.714842003461E+04 0.22875E+01 -0.50478E+01 5568 0.611E+00 0.149E+01
DAV: 11 -0.714774002481E+04 0.68001E+00 -0.10305E+01 5664 0.380E+00 0.125E+01
DAV: 12 -0.714650994533E+04 0.12301E+01 -0.14796E+01 5776 0.310E+00 0.850E+00
DAV: 13 -0.714630503812E+04 0.20491E+00 -0.68130E+00 5728 0.223E+00 0.595E+00
DAV: 14 -0.714588330396E+04 0.42173E+00 -0.37451E+00 5568 0.157E+00 0.465E+00
DAV: 15 -0.714567576853E+04 0.20754E+00 -0.24749E+00 5600 0.968E-01 0.404E+00
DAV: 16 -0.714561548970E+04 0.60279E-01 -0.23885E+00 6056 0.651E-01 0.227E+00
DAV: 17 -0.714556470567E+04 0.50784E-01 -0.28227E-01 5640 0.454E-01 0.164E+00
DAV: 18 -0.714557617657E+04 -0.11471E-01 -0.22418E-01 5576 0.328E-01 0.137E+00
DAV: 19 -0.714557399098E+04 0.21856E-02 -0.15716E-01 5064 0.257E-01 0.813E-01
DAV: 20 -0.714558620054E+04 -0.12210E-01 -0.55971E-02 5248 0.183E-01 0.122E+00
DAV: 21 -0.714558756465E+04 -0.13641E-02 -0.10050E-01 5248 0.148E-01 0.689E-01
DAV: 22 -0.714559250836E+04 -0.49437E-02 -0.15045E-02 5104 0.107E-01 0.389E-01
DAV: 23 -0.714559745822E+04 -0.49499E-02 -0.10151E-02 5184 0.791E-02 0.334E-01
DAV: 24 -0.714560069419E+04 -0.32360E-02 -0.10535E-02 5104 0.640E-02 0.236E-01
DAV: 25 -0.714560542507E+04 -0.47309E-02 -0.60059E-03 5160 0.549E-02 0.192E-01
DAV: 26 -0.714560912276E+04 -0.36977E-02 -0.30002E-03 5216 0.448E-02 0.110E-01
DAV: 27 -0.714561127294E+04 -0.21502E-02 -0.12702E-03 5384 0.304E-02 0.101E-01
DAV: 28 -0.714561274776E+04 -0.14748E-02 -0.58572E-04 5256 0.213E-02 0.538E-02
DAV: 29 -0.714561366875E+04 -0.92099E-03 -0.30124E-04 5392 0.145E-02 0.493E-02
DAV: 30 -0.714561431092E+04 -0.64217E-03 -0.22473E-04 5336 0.111E-02 0.445E-02
DAV: 31 -0.714561465694E+04 -0.34601E-03 -0.16929E-04 4736 0.829E-03 0.266E-02
DAV: 32 -0.714561490525E+04 -0.24832E-03 -0.59656E-05 4392 0.553E-03 0.181E-02
DAV: 33 -0.714561504194E+04 -0.13669E-03 -0.27757E-05 3800 0.416E-03 0.115E-02
DAV: 34 -0.714561513894E+04 -0.96994E-04 -0.14112E-05 3664 0.299E-03 0.754E-03
DAV: 35 -0.714561519460E+04 -0.55661E-04 -0.70425E-06 3584 0.207E-03 0.637E-03
DAV: 36 -0.714561523462E+04 -0.40025E-04 -0.43339E-06 3528 0.157E-03 0.446E-03
DAV: 37 -0.714561526178E+04 -0.27153E-04 -0.34010E-06 3504 0.119E-03 0.465E-03
DAV: 38 -0.714561527658E+04 -0.14801E-04 -0.19463E-06 3464 0.938E-04 0.226E-03
DAV: 39 -0.714561528756E+04 -0.10986E-04 -0.12788E-06 3440 0.726E-04 0.179E-03
DAV: 40 -0.714561529209E+04 -0.45262E-05 -0.73269E-07 3488 0.525E-04
1 T= 773. E= -.70357740E+04 F= -.71456153E+04 E0= -.71456125E+04 EK= 0.10981E+03 SP= 0.00E+00 SK= 0.34E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.705381626551E+04 0.91799E+02 -0.15714E+04 4544 0.930E+01 0.471E+01
DAV: 2 -0.708883067429E+04 -0.35014E+02 -0.55560E+02 5496 0.165E+01 0.303E+01
DAV: 3 -0.708363156069E+04 0.51991E+01 -0.43697E+01 5664 0.613E+00 0.198E+01
DAV: 4 -0.708172132956E+04 0.19102E+01 -0.28524E+01 6048 0.487E+00 0.140E+01
DAV: 5 -0.708140157857E+04 0.31975E+00 -0.15842E+01 5808 0.324E+00 0.881E+00
DAV: 6 -0.708041095661E+04 0.99062E+00 -0.61042E+00 5864 0.214E+00 0.401E+00
DAV: 7 -0.708027363968E+04 0.13732E+00 -0.31688E+00 5440 0.129E+00 0.287E+00
DAV: 8 -0.708027217402E+04 0.14657E-02 -0.22715E+00 5656 0.910E-01 0.244E+00
DAV: 9 -0.708018051518E+04 0.91659E-01 -0.58098E-01 5592 0.560E-01 0.122E+00
DAV: 10 -0.708018044094E+04 0.74234E-04 -0.13950E-01 5432 0.337E-01 0.859E-01
DAV: 11 -0.708017485353E+04 0.55874E-02 -0.62607E-02 5240 0.228E-01 0.505E-01
DAV: 12 -0.708017384190E+04 0.10116E-02 -0.33567E-02 5208 0.129E-01 0.345E-01
DAV: 13 -0.708017300749E+04 0.83440E-03 -0.12344E-02 5304 0.834E-02 0.214E-01
DAV: 14 -0.708017276654E+04 0.24095E-03 -0.47385E-03 5320 0.566E-02 0.121E-01
DAV: 15 -0.708017275873E+04 0.78064E-05 -0.13442E-03 5272 0.335E-02 0.712E-02
DAV: 16 -0.708017285008E+04 -0.91350E-04 -0.45715E-04 5328 0.206E-02 0.498E-02
DAV: 17 -0.708017293505E+04 -0.84971E-04 -0.20294E-04 5272 0.147E-02 0.372E-02
DAV: 18 -0.708017301490E+04 -0.79849E-04 -0.10259E-04 5280 0.109E-02 0.225E-02
DAV: 19 -0.708017310128E+04 -0.86377E-04 -0.68108E-05 4608 0.793E-03 0.160E-02
DAV: 20 -0.708017316179E+04 -0.60512E-04 -0.43768E-05 3824 0.532E-03 0.117E-02
DAV: 21 -0.708017321432E+04 -0.52532E-04 -0.19232E-05 3592 0.399E-03 0.722E-03
DAV: 22 -0.708017326719E+04 -0.52869E-04 -0.10755E-05 3608 0.330E-03 0.451E-03
DAV: 23 -0.708017329839E+04 -0.31193E-04 -0.67438E-06 3544 0.211E-03 0.316E-03
DAV: 24 -0.708017331606E+04 -0.17676E-04 -0.31238E-06 3496 0.131E-03 0.223E-03
DAV: 25 -0.708017333034E+04 -0.14273E-04 -0.18308E-06 3432 0.954E-04 0.145E-03
DAV: 26 -0.708017333786E+04 -0.75222E-05 -0.93564E-07 3440 0.622E-04
2 T= 5435. E= -.62846458E+04 F= -.70801733E+04 E0= -.70802114E+04 EK= 0.77205E+03 SP= 0.71E+00 SK= 0.23E+02
Information: wavefunction orthogonal band 2187 0.8900
Information: wavefunction orthogonal band 2191 0.8982
Information: wavefunction orthogonal band 2198 0.8898
Information: wavefunction orthogonal band 2200 0.8496
Information: wavefunction orthogonal band 2201 0.8647
Information: wavefunction orthogonal band 2202 0.8953
Information: wavefunction orthogonal band 2203 0.8742
Information: wavefunction orthogonal band 2204 0.8994
Information: wavefunction orthogonal band 2205 0.8941
Information: wavefunction orthogonal band 2206 0.8851
Information: wavefunction orthogonal band 2207 0.8833
Information: wavefunction orthogonal band 2208 0.8871
Information: wavefunction orthogonal band 2209 0.8784
Information: wavefunction orthogonal band 2210 0.8677
Information: wavefunction orthogonal band 2211 0.8757
Information: wavefunction orthogonal band 2212 0.8675
Information: wavefunction orthogonal band 2213 0.8610
Information: wavefunction orthogonal band 2214 0.8796
Information: wavefunction orthogonal band 2215 0.8556
Information: wavefunction orthogonal band 2216 0.8594
Information: wavefunction orthogonal band 2217 0.8519
Information: wavefunction orthogonal band 2218 0.8638
Information: wavefunction orthogonal band 2219 0.8747
Information: wavefunction orthogonal band 2220 0.8166
Information: wavefunction orthogonal band 2221 0.8274
Information: wavefunction orthogonal band 2222 0.8496
Information: wavefunction orthogonal band 2223 0.8422
Information: wavefunction orthogonal band 2224 0.8102
Information: wavefunction orthogonal band 2225 0.8638
Information: wavefunction orthogonal band 2226 0.7733
Information: wavefunction orthogonal band 2227 0.8165
Information: wavefunction orthogonal band 2228 0.8376
Information: wavefunction orthogonal band 2229 0.8154
Information: wavefunction orthogonal band 2230 0.8297
Information: wavefunction orthogonal band 2231 0.8137
Information: wavefunction orthogonal band 2232 0.7858
Information: wavefunction orthogonal band 2233 0.7342
Information: wavefunction orthogonal band 2234 0.7775
Information: wavefunction orthogonal band 2235 0.7472
Information: wavefunction orthogonal band 2236 0.7324
Information: wavefunction orthogonal band 2237 0.7761
Information: wavefunction orthogonal band 2238 0.8046
Information: wavefunction orthogonal band 2239 0.7709
Information: wavefunction orthogonal band 2240 0.7545
Information: wavefunction orthogonal band 2241 0.7841
Information: wavefunction orthogonal band 2242 0.7564
Information: wavefunction orthogonal band 2243 0.7536
Information: wavefunction orthogonal band 2244 0.7602
Information: wavefunction orthogonal band 2245 0.7492
Information: wavefunction orthogonal band 2246 0.7111
Information: wavefunction orthogonal band 2247 0.7428
Information: wavefunction orthogonal band 2248 0.7656
Information: wavefunction orthogonal band 2249 0.7223
Information: wavefunction orthogonal band 2250 0.7569
Information: wavefunction orthogonal band 2251 0.7143
Information: wavefunction orthogonal band 2252 0.7003
Information: wavefunction orthogonal band 2253 0.7103
Information: wavefunction orthogonal band 2254 0.6649
Information: wavefunction orthogonal band 2255 0.7048
Information: wavefunction orthogonal band 2256 0.6762
Information: wavefunction orthogonal band 2257 0.6981
Information: wavefunction orthogonal band 2258 0.6989
Information: wavefunction orthogonal band 2259 0.6171
Information: wavefunction orthogonal band 2260 0.6957
Information: wavefunction orthogonal band 2261 0.7558
Information: wavefunction orthogonal band 2262 0.6761
Information: wavefunction orthogonal band 2263 0.6509
Information: wavefunction orthogonal band 2264 0.6620
Information: wavefunction orthogonal band 2265 0.7093
Information: wavefunction orthogonal band 2266 0.6374
Information: wavefunction orthogonal band 2267 0.5992
Information: wavefunction orthogonal band 2268 0.6564
Information: wavefunction orthogonal band 2269 0.6891
Information: wavefunction orthogonal band 2270 0.6827
Information: wavefunction orthogonal band 2271 0.6689
Information: wavefunction orthogonal band 2272 0.6730
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
DAV: 1 -0.623440945850E+04 0.84576E+03 -0.44266E+04 5520 0.175E+02 0.140E+02
DAV: 2 -0.658996171951E+04 -0.35555E+03 -0.40540E+03 5352 0.450E+01 0.772E+01
DAV: 3 -0.655570290619E+04 0.34259E+02 -0.36542E+02 5576 0.192E+01 0.538E+01
DAV: 4 -0.653789532516E+04 0.17808E+02 -0.96811E+01 5608 0.116E+01 0.423E+01
DAV: 5 -0.654426759586E+04 -0.63723E+01 -0.68607E+01 5744 0.894E+00 0.349E+01
DAV: 6 -0.653018171016E+04 0.14086E+02 -0.39736E+01 5624 0.670E+00 0.217E+01
DAV: 7 -0.653002978088E+04 0.15193E+00 -0.21814E+01 5664 0.495E+00 0.183E+01
DAV: 8 -0.652737716837E+04 0.26526E+01 -0.11858E+01 5552 0.313E+00 0.143E+01
DAV: 9 -0.652586859187E+04 0.15086E+01 -0.61390E+00 5536 0.178E+00 0.101E+01
DAV: 10 -0.652548939508E+04 0.37920E+00 -0.32687E+00 5584 0.139E+00 0.104E+01
DAV: 11 -0.652526437101E+04 0.22502E+00 -0.28818E+00 5608 0.110E+00 0.814E+00
DAV: 12 -0.652496757615E+04 0.29679E+00 -0.24043E+00 5648 0.814E-01 0.591E+00
DAV: 13 -0.652499904838E+04 -0.31472E-01 -0.18944E+00 5592 0.557E-01 0.724E+00
DAV: 14 -0.652485251359E+04 0.14653E+00 -0.86383E-01 5544 0.412E-01 0.466E+00
DAV: 15 -0.652478014027E+04 0.72373E-01 -0.65879E-01 5528 0.338E-01 0.317E+00
DAV: 16 -0.652477256145E+04 0.75788E-02 -0.45771E-01 5328 0.295E-01 0.269E+00
DAV: 17 -0.652474048144E+04 0.32080E-01 -0.27503E-01 5160 0.238E-01 0.157E+00
DAV: 18 -0.652473986515E+04 0.61629E-03 -0.16106E-01 5088 0.169E-01 0.138E+00
DAV: 19 -0.652473775830E+04 0.21068E-02 -0.93882E-02 5128 0.128E-01 0.113E+00
DAV: 20 -0.652473241454E+04 0.53438E-02 -0.58279E-02 5048 0.951E-02 0.675E-01
DAV: 21 -0.652473249762E+04 -0.83081E-04 -0.20748E-02 5120 0.672E-02 0.556E-01
DAV: 22 -0.652473207276E+04 0.42486E-03 -0.92077E-03 5264 0.474E-02 0.338E-01
DAV: 23 -0.652473252252E+04 -0.44975E-03 -0.66939E-03 5216 0.436E-02 0.307E-01
DAV: 24 -0.652473276144E+04 -0.23893E-03 -0.55154E-03 5264 0.356E-02 0.243E-01
DAV: 25 -0.652473296961E+04 -0.20816E-03 -0.25172E-03 5264 0.304E-02 0.166E-01
DAV: 26 -0.652473318388E+04 -0.21428E-03 -0.14106E-03 5280 0.258E-02 0.149E-01
DAV: 27 -0.652473330599E+04 -0.12211E-03 -0.73183E-04 5216 0.207E-02 0.918E-02
DAV: 28 -0.652473352798E+04 -0.22199E-03 -0.79830E-04 5304 0.162E-02 0.120E-01
DAV: 29 -0.652473361478E+04 -0.86796E-04 -0.79872E-04 5256 0.121E-02 0.859E-02
DAV: 30 -0.652473375027E+04 -0.13549E-03 -0.32310E-04 4760 0.103E-02 0.568E-02
DAV: 31 -0.652473386088E+04 -0.11061E-03 -0.17042E-04 4640 0.838E-03 0.436E-02
DAV: 32 -0.652473395259E+04 -0.91707E-04 -0.88177E-05 4088 0.626E-03 0.285E-02
DAV: 33 -0.652473402979E+04 -0.77208E-04 -0.42612E-05 3680 0.427E-03 0.203E-02
DAV: 34 -0.652473408270E+04 -0.52906E-04 -0.20743E-05 3608 0.300E-03 0.166E-02
DAV: 35 -0.652473411889E+04 -0.36193E-04 -0.12196E-05 3536 0.205E-03 0.143E-02
DAV: 36 -0.652473415072E+04 -0.31831E-04 -0.56831E-06 3496 0.155E-03 0.989E-03
DAV: 37 -0.652473417577E+04 -0.25046E-04 -0.51231E-06 3456 0.132E-03 0.802E-03
DAV: 38 -0.652473419773E+04 -0.21960E-04 -0.42351E-06 3448 0.116E-03 0.680E-03
DAV: 39 -0.652473421519E+04 -0.17463E-04 -0.29388E-06 3416 0.911E-04 0.567E-03
DAV: 40 -0.652473422504E+04 -0.98482E-05 -0.18017E-06 3376 0.733E-04
3 T= 31123. E= 0.51474299E+03 F= -.65247342E+04 E0= -.65245270E+04 EK= 0.44212E+04 SP= 0.17E+02 SK= 0.26E+04
Information: wavefunction orthogonal band 1660 0.8505
Information: wavefunction orthogonal band 1664 0.8316
Information: wavefunction orthogonal band 1665 0.8316
Information: wavefunction orthogonal band 1672 0.8148
Information: wavefunction orthogonal band 1674 0.8611
Information: wavefunction orthogonal band 1675 0.8996
Information: wavefunction orthogonal band 1676 0.8805
Information: wavefunction orthogonal band 1677 0.8584
Information: wavefunction orthogonal band 1678 0.8905
Information: wavefunction orthogonal band 1679 0.8960
Information: wavefunction orthogonal band 1680 0.8974
Information: wavefunction orthogonal band 1687 0.8903
Information: wavefunction orthogonal band 1689 0.8671
Information: wavefunction orthogonal band 1691 0.8973
Information: wavefunction orthogonal band 1692 0.8641
Information: wavefunction orthogonal band 1693 0.8864
Information: wavefunction orthogonal band 1695 0.7922
Information: wavefunction orthogonal band 1696 0.8731
Information: wavefunction orthogonal band 1697 0.8898
Information: wavefunction orthogonal band 1698 0.8914
Information: wavefunction orthogonal band 1699 0.8833
Information: wavefunction orthogonal band 1700 0.8887
Information: wavefunction orthogonal band 1701 0.8925
Information: wavefunction orthogonal band 1702 0.8441
Information: wavefunction orthogonal band 1703 0.8644
Information: wavefunction orthogonal band 1704 0.7932
Information: wavefunction orthogonal band 1705 0.8515
Information: wavefunction orthogonal band 1706 0.8851
Information: wavefunction orthogonal band 1707 0.8071
Information: wavefunction orthogonal band 1708 0.8512
Information: wavefunction orthogonal band 1709 0.8676
Information: wavefunction orthogonal band 1710 0.8430
Information: wavefunction orthogonal band 1711 0.8453
Information: wavefunction orthogonal band 1712 0.8246
Information: wavefunction orthogonal band 1713 0.8437
Information: wavefunction orthogonal band 1714 0.7964
Information: wavefunction orthogonal band 1715 0.8063
Information: wavefunction orthogonal band 1716 0.8342
Information: wavefunction orthogonal band 1717 0.7742
Information: wavefunction orthogonal band 1718 0.8405
Information: wavefunction orthogonal band 1719 0.8064
Information: wavefunction orthogonal band 1720 0.7855
Information: wavefunction orthogonal band 1721 0.8574
Information: wavefunction orthogonal band 1722 0.8142
Information: wavefunction orthogonal band 1723 0.8438
Information: wavefunction orthogonal band 1724 0.8119
Information: wavefunction orthogonal band 1725 0.8566
Information: wavefunction orthogonal band 1726 0.8639
Information: wavefunction orthogonal band 1727 0.8182
Information: wavefunction orthogonal band 1728 0.8030
Information: wavefunction orthogonal band 1729 0.7959
Information: wavefunction orthogonal band 1730 0.8135
Information: wavefunction orthogonal band 1731 0.7898
Information: wavefunction orthogonal band 1732 0.8330
Information: wavefunction orthogonal band 1733 0.8112
Information: wavefunction orthogonal band 1734 0.8085
Information: wavefunction orthogonal band 1735 0.7864
Information: wavefunction orthogonal band 1736 0.8045
Information: wavefunction orthogonal band 1737 0.8137
Information: wavefunction orthogonal band 1738 0.8325
Information: wavefunction orthogonal band 1739 0.8192
Information: wavefunction orthogonal band 1740 0.8251
Information: wavefunction orthogonal band 1741 0.7431
Information: wavefunction orthogonal band 1742 0.8879
Information: wavefunction orthogonal band 1743 0.8521
Information: wavefunction orthogonal band 1744 0.8601
Information: wavefunction orthogonal band 1745 0.8782
Information: wavefunction orthogonal band 1746 0.8307
Information: wavefunction orthogonal band 1747 0.8492
Information: wavefunction orthogonal band 1748 0.8422
Information: wavefunction orthogonal band 1749 0.8378
Information: wavefunction orthogonal band 1750 0.8854
Information: wavefunction orthogonal band 1751 0.8592
Information: wavefunction orthogonal band 1752 0.8823
Information: wavefunction orthogonal band 1753 0.8325
Information: wavefunction orthogonal band 1754 0.8374
Information: wavefunction orthogonal band 1755 0.8520
Information: wavefunction orthogonal band 1756 0.8851
Information: wavefunction orthogonal band 1757 0.8600
Information: wavefunction orthogonal band 1759 0.8756
Information: wavefunction orthogonal band 1762 0.8761
Information: wavefunction orthogonal band 1764 0.8608
Information: wavefunction orthogonal band 1765 0.8463
Information: wavefunction orthogonal band 1766 0.8832
Information: wavefunction orthogonal band 1767 0.8363
Information: wavefunction orthogonal band 1768 0.8516
Information: wavefunction orthogonal band 1769 0.8506
Information: wavefunction orthogonal band 1771 0.8281
Information: wavefunction orthogonal band 1772 0.8209
Information: wavefunction orthogonal band 1774 0.8984
Information: wavefunction orthogonal band 1775 0.8652
Information: wavefunction orthogonal band 1776 0.8950
Information: wavefunction orthogonal band 1777 0.8428
Information: wavefunction orthogonal band 1779 0.8815
Information: wavefunction orthogonal band 1780 0.8161
Information: wavefunction orthogonal band 1781 0.8482
Information: wavefunction orthogonal band 1782 0.8759
Information: wavefunction orthogonal band 1783 0.7964
Information: wavefunction orthogonal band 1785 0.8763
Information: wavefunction orthogonal band 1786 0.8548
Information: wavefunction orthogonal band 1787 0.8953
Information: wavefunction orthogonal band 1789 0.8819
Information: wavefunction orthogonal band 1791 0.8613
Information: wavefunction orthogonal band 1792 0.8880
Information: wavefunction orthogonal band 1793 0.9000
Information: wavefunction orthogonal band 1795 0.8384
Information: wavefunction orthogonal band 1796 0.8291
Information: wavefunction orthogonal band 1797 0.8785
Information: wavefunction orthogonal band 1798 0.8534
Information: wavefunction orthogonal band 1799 0.8570
Information: wavefunction orthogonal band 1800 0.7934
Information: wavefunction orthogonal band 1801 0.8758
Information: wavefunction orthogonal band 1802 0.8650
Information: wavefunction orthogonal band 1803 0.8727
Information: wavefunction orthogonal band 1804 0.8259
Information: wavefunction orthogonal band 1805 0.8310
Information: wavefunction orthogonal band 1806 0.8823
Information: wavefunction orthogonal band 1807 0.8252
Information: wavefunction orthogonal band 1808 0.8852
Information: wavefunction orthogonal band 1809 0.8922
Information: wavefunction orthogonal band 1810 0.8636
Information: wavefunction orthogonal band 1812 0.8711
Information: wavefunction orthogonal band 1813 0.8718
Information: wavefunction orthogonal band 1814 0.8248
Information: wavefunction orthogonal band 1818 0.8937
Information: wavefunction orthogonal band 1824 0.8983
Information: wavefunction orthogonal band 1826 0.8862
Information: wavefunction orthogonal band 1827 0.8991
Information: wavefunction orthogonal band 1828 0.8964
Information: wavefunction orthogonal band 1829 0.8699
Information: wavefunction orthogonal band 1830 0.8981
Information: wavefunction orthogonal band 1831 0.8497
Information: wavefunction orthogonal band 1832 0.8787
Information: wavefunction orthogonal band 1833 0.8989
Information: wavefunction orthogonal band 1834 0.8763
Information: wavefunction orthogonal band 1836 0.8847
Information: wavefunction orthogonal band 1837 0.8962
Information: wavefunction orthogonal band 1838 0.8882
Information: wavefunction orthogonal band 1840 0.8850
Information: wavefunction orthogonal band 1842 0.8934
Information: wavefunction orthogonal band 1844 0.8935
Information: wavefunction orthogonal band 1849 0.8980
Information: wavefunction orthogonal band 1851 0.8984
Information: wavefunction orthogonal band 1856 0.8881
Information: wavefunction orthogonal band 1859 0.8958
Information: wavefunction orthogonal band 1871 0.8948
Information: wavefunction orthogonal band 1876 0.8796
Information: wavefunction orthogonal band 1879 0.8877
Information: wavefunction orthogonal band 1886 0.8788
Information: wavefunction orthogonal band 1888 0.8805
Information: wavefunction orthogonal band 1889 0.8743
Information: wavefunction orthogonal band 1890 0.8884
Information: wavefunction orthogonal band 1893 0.8853
Information: wavefunction orthogonal band 1898 0.8796
Information: wavefunction orthogonal band 1903 0.8776
Information: wavefunction orthogonal band 1912 0.8533
Information: wavefunction orthogonal band 1915 0.8981
Information: wavefunction orthogonal band 1919 0.8946
Information: wavefunction orthogonal band 1920 0.8996
Information: wavefunction orthogonal band 1921 0.8991
Information: wavefunction orthogonal band 1923 0.8960
Information: wavefunction orthogonal band 1924 0.8898
Information: wavefunction orthogonal band 1925 0.8946
Information: wavefunction orthogonal band 1927 0.8851
Information: wavefunction orthogonal band 1928 0.8950
Information: wavefunction orthogonal band 1933 0.8967
Information: wavefunction orthogonal band 1934 0.8980
Information: wavefunction orthogonal band 1935 0.8983
Information: wavefunction orthogonal band 1945 0.8716
Information: wavefunction orthogonal band 1946 0.8990
Information: wavefunction orthogonal band 1947 0.8941
Information: wavefunction orthogonal band 1949 0.8634
Information: wavefunction orthogonal band 1950 0.8719
Information: wavefunction orthogonal band 1953 0.8587
Information: wavefunction orthogonal band 1954 0.8855
Information: wavefunction orthogonal band 1955 0.8668
Information: wavefunction orthogonal band 1956 0.8968
Information: wavefunction orthogonal band 1957 0.8871
Information: wavefunction orthogonal band 1958 0.8861
Information: wavefunction orthogonal band 1959 0.8760
Information: wavefunction orthogonal band 1960 0.8891
Information: wavefunction orthogonal band 1961 0.8862
Information: wavefunction orthogonal band 1962 0.8543
Information: wavefunction orthogonal band 1963 0.8456
Information: wavefunction orthogonal band 1964 0.8975
Information: wavefunction orthogonal band 1965 0.8921
Information: wavefunction orthogonal band 1967 0.8698
Information: wavefunction orthogonal band 1968 0.8778
Information: wavefunction orthogonal band 1969 0.8355
Information: wavefunction orthogonal band 1970 0.8659
Information: wavefunction orthogonal band 1971 0.8949
Information: wavefunction orthogonal band 1972 0.8750
Information: wavefunction orthogonal band 1973 0.8939
Information: wavefunction orthogonal band 1975 0.8965
Information: wavefunction orthogonal band 1976 0.8892
Information: wavefunction orthogonal band 1977 0.8232
Information: wavefunction orthogonal band 1978 0.8788
Information: wavefunction orthogonal band 1979 0.8941
Information: wavefunction orthogonal band 1980 0.8445
Information: wavefunction orthogonal band 1982 0.8755
Information: wavefunction orthogonal band 1983 0.8931
Information: wavefunction orthogonal band 1986 0.8668
Information: wavefunction orthogonal band 1987 0.8758
Information: wavefunction orthogonal band 1988 0.8879
Information: wavefunction orthogonal band 1989 0.8885
Information: wavefunction orthogonal band 1990 0.8603
Information: wavefunction orthogonal band 1991 0.8647
Information: wavefunction orthogonal band 1992 0.8802
Information: wavefunction orthogonal band 1993 0.8801
Information: wavefunction orthogonal band 1994 0.8619
Information: wavefunction orthogonal band 1995 0.9000
Information: wavefunction orthogonal band 1996 0.8548
Information: wavefunction orthogonal band 1997 0.8982
Information: wavefunction orthogonal band 1998 0.8918
Information: wavefunction orthogonal band 1999 0.8418
Information: wavefunction orthogonal band 2000 0.8617
Information: wavefunction orthogonal band 2001 0.8839
Information: wavefunction orthogonal band 2002 0.8628
Information: wavefunction orthogonal band 2003 0.8331
Information: wavefunction orthogonal band 2004 0.8856
Information: wavefunction orthogonal band 2005 0.8668
Information: wavefunction orthogonal band 2006 0.8767
Information: wavefunction orthogonal band 2007 0.8734
Information: wavefunction orthogonal band 2008 0.8644
Information: wavefunction orthogonal band 2010 0.8942
Information: wavefunction orthogonal band 2011 0.8430
Information: wavefunction orthogonal band 2012 0.8947
Information: wavefunction orthogonal band 2015 0.8741
Information: wavefunction orthogonal band 2016 0.8900
Information: wavefunction orthogonal band 2017 0.8869
Information: wavefunction orthogonal band 2018 0.8566
Information: wavefunction orthogonal band 2019 0.8806
Information: wavefunction orthogonal band 2020 0.8934
Information: wavefunction orthogonal band 2023 0.8921
Information: wavefunction orthogonal band 2024 0.8847
Information: wavefunction orthogonal band 2025 0.8869
Information: wavefunction orthogonal band 2026 0.8223
Information: wavefunction orthogonal band 2027 0.8611
Information: wavefunction orthogonal band 2028 0.8535
Information: wavefunction orthogonal band 2029 0.8507
Information: wavefunction orthogonal band 2030 0.8802
Information: wavefunction orthogonal band 2031 0.8581
Information: wavefunction orthogonal band 2032 0.8691
Information: wavefunction orthogonal band 2033 0.8643
Information: wavefunction orthogonal band 2034 0.8706
Information: wavefunction orthogonal band 2035 0.8718
Information: wavefunction orthogonal band 2036 0.8686
Information: wavefunction orthogonal band 2037 0.8670
Information: wavefunction orthogonal band 2038 0.8843
Information: wavefunction orthogonal band 2039 0.8435
Information: wavefunction orthogonal band 2040 0.8910
Information: wavefunction orthogonal band 2041 0.8517
Information: wavefunction orthogonal band 2042 0.8820
Information: wavefunction orthogonal band 2043 0.8646
Information: wavefunction orthogonal band 2044 0.8668
Information: wavefunction orthogonal band 2045 0.8799
Information: wavefunction orthogonal band 2046 0.8732
Information: wavefunction orthogonal band 2047 0.8656
Information: wavefunction orthogonal band 2048 0.8423
Information: wavefunction orthogonal band 2049 0.8409
Information: wavefunction orthogonal band 2050 0.8784
Information: wavefunction orthogonal band 2051 0.8318
Information: wavefunction orthogonal band 2052 0.8829
Information: wavefunction orthogonal band 2053 0.8352
Information: wavefunction orthogonal band 2054 0.8737
Information: wavefunction orthogonal band 2055 0.8833
Information: wavefunction orthogonal band 2056 0.8490
Information: wavefunction orthogonal band 2057 0.8732
Information: wavefunction orthogonal band 2058 0.8914
Information: wavefunction orthogonal band 2059 0.8937
Information: wavefunction orthogonal band 2060 0.8869
Information: wavefunction orthogonal band 2061 0.8776
Information: wavefunction orthogonal band 2062 0.8693
Information: wavefunction orthogonal band 2063 0.8788
Information: wavefunction orthogonal band 2064 0.8891
Information: wavefunction orthogonal band 2065 0.8662
Information: wavefunction orthogonal band 2066 0.8921
Information: wavefunction orthogonal band 2067 0.8938
Information: wavefunction orthogonal band 2068 0.8708
Information: wavefunction orthogonal band 2069 0.8878
Information: wavefunction orthogonal band 2070 0.8784
Information: wavefunction orthogonal band 2071 0.8826
Information: wavefunction orthogonal band 2072 0.8528
Information: wavefunction orthogonal band 2073 0.8869
Information: wavefunction orthogonal band 2074 0.8808
Information: wavefunction orthogonal band 2075 0.8863
Information: wavefunction orthogonal band 2076 0.8785
Information: wavefunction orthogonal band 2077 0.8595
Information: wavefunction orthogonal band 2078 0.8713
Information: wavefunction orthogonal band 2079 0.8828
Information: wavefunction orthogonal band 2080 0.8793
Information: wavefunction orthogonal band 2081 0.8824
Information: wavefunction orthogonal band 2082 0.8719
Information: wavefunction orthogonal band 2083 0.8782
Information: wavefunction orthogonal band 2084 0.8698
Information: wavefunction orthogonal band 2085 0.8612
Information: wavefunction orthogonal band 2086 0.8790
Information: wavefunction orthogonal band 2087 0.8713
Information: wavefunction orthogonal band 2088 0.8565
Information: wavefunction orthogonal band 2089 0.8407
Information: wavefunction orthogonal band 2090 0.8492
Information: wavefunction orthogonal band 2091 0.8654
Information: wavefunction orthogonal band 2092 0.8670
Information: wavefunction orthogonal band 2093 0.8707
Information: wavefunction orthogonal band 2094 0.8688
Information: wavefunction orthogonal band 2096 0.8717
Information: wavefunction orthogonal band 2097 0.8686
Information: wavefunction orthogonal band 2098 0.8867
Information: wavefunction orthogonal band 2099 0.8974
Information: wavefunction orthogonal band 2100 0.8981
Information: wavefunction orthogonal band 2101 0.8993
Information: wavefunction orthogonal band 2102 0.8848
Information: wavefunction orthogonal band 2103 0.8888
Information: wavefunction orthogonal band 2104 0.8971
Information: wavefunction orthogonal band 2105 0.8799
Information: wavefunction orthogonal band 2106 0.8428
Information: wavefunction orthogonal band 2107 0.8734
Information: wavefunction orthogonal band 2108 0.8612
Information: wavefunction orthogonal band 2109 0.8830
Information: wavefunction orthogonal band 2110 0.8732
Information: wavefunction orthogonal band 2111 0.8808
Information: wavefunction orthogonal band 2112 0.8616
Information: wavefunction orthogonal band 2113 0.8757
Information: wavefunction orthogonal band 2114 0.8830
Information: wavefunction orthogonal band 2115 0.8430
Information: wavefunction orthogonal band 2116 0.8550
Information: wavefunction orthogonal band 2117 0.8778
Information: wavefunction orthogonal band 2118 0.8832
Information: wavefunction orthogonal band 2119 0.8648
Information: wavefunction orthogonal band 2120 0.8722
Information: wavefunction orthogonal band 2121 0.8606
Information: wavefunction orthogonal band 2122 0.8769
Information: wavefunction orthogonal band 2123 0.8549
Information: wavefunction orthogonal band 2124 0.8444
Information: wavefunction orthogonal band 2125 0.8608
Information: wavefunction orthogonal band 2126 0.8572
Information: wavefunction orthogonal band 2127 0.8853
Information: wavefunction orthogonal band 2128 0.8619
Information: wavefunction orthogonal band 2129 0.8081
Information: wavefunction orthogonal band 2130 0.8425
Information: wavefunction orthogonal band 2131 0.8414
Information: wavefunction orthogonal band 2132 0.8446
Information: wavefunction orthogonal band 2133 0.8484
Information: wavefunction orthogonal band 2134 0.8348
Information: wavefunction orthogonal band 2135 0.8607
Information: wavefunction orthogonal band 2136 0.8202
Information: wavefunction orthogonal band 2137 0.8285
Information: wavefunction orthogonal band 2138 0.8525
Information: wavefunction orthogonal band 2139 0.8623
Information: wavefunction orthogonal band 2140 0.8246
Information: wavefunction orthogonal band 2141 0.8217
Information: wavefunction orthogonal band 2142 0.8275
Information: wavefunction orthogonal band 2143 0.8607
Information: wavefunction orthogonal band 2144 0.8425
Information: wavefunction orthogonal band 2145 0.8623
Information: wavefunction orthogonal band 2146 0.8303
Information: wavefunction orthogonal band 2147 0.8299
Information: wavefunction orthogonal band 2148 0.8485
Information: wavefunction orthogonal band 2149 0.8367
Information: wavefunction orthogonal band 2150 0.8435
Information: wavefunction orthogonal band 2151 0.8070
Information: wavefunction orthogonal band 2152 0.8449
Information: wavefunction orthogonal band 2153 0.8353
Information: wavefunction orthogonal band 2154 0.8403
Information: wavefunction orthogonal band 2155 0.8002
Information: wavefunction orthogonal band 2156 0.8206
Information: wavefunction orthogonal band 2157 0.7891
Information: wavefunction orthogonal band 2158 0.8368
Information: wavefunction orthogonal band 2159 0.8354
Information: wavefunction orthogonal band 2160 0.8174
Information: wavefunction orthogonal band 2161 0.8244
Information: wavefunction orthogonal band 2162 0.8015
Information: wavefunction orthogonal band 2163 0.8544
Information: wavefunction orthogonal band 2164 0.8558
Information: wavefunction orthogonal band 2165 0.8244
Information: wavefunction orthogonal band 2166 0.8179
Information: wavefunction orthogonal band 2167 0.8190
Information: wavefunction orthogonal band 2168 0.8266
Information: wavefunction orthogonal band 2169 0.8187
Information: wavefunction orthogonal band 2170 0.8325
Information: wavefunction orthogonal band 2171 0.8109
Information: wavefunction orthogonal band 2172 0.8658
Information: wavefunction orthogonal band 2173 0.8239
Information: wavefunction orthogonal band 2174 0.8482
Information: wavefunction orthogonal band 2175 0.8049
Information: wavefunction orthogonal band 2176 0.8496
Information: wavefunction orthogonal band 2177 0.8055
Information: wavefunction orthogonal band 2178 0.8076
Information: wavefunction orthogonal band 2179 0.8345
Information: wavefunction orthogonal band 2180 0.8200
Information: wavefunction orthogonal band 2181 0.8349
Information: wavefunction orthogonal band 2182 0.8253
Information: wavefunction orthogonal band 2183 0.8213
Information: wavefunction orthogonal band 2184 0.8217
Information: wavefunction orthogonal band 2185 0.8382
Information: wavefunction orthogonal band 2186 0.8383
Information: wavefunction orthogonal band 2187 0.8389
Information: wavefunction orthogonal band 2188 0.7733
Information: wavefunction orthogonal band 2189 0.7905
Information: wavefunction orthogonal band 2190 0.8251
Information: wavefunction orthogonal band 2191 0.8181
Information: wavefunction orthogonal band 2192 0.8128
Information: wavefunction orthogonal band 2193 0.8194
Information: wavefunction orthogonal band 2194 0.8204
Information: wavefunction orthogonal band 2195 0.8198
Information: wavefunction orthogonal band 2196 0.7989
Information: wavefunction orthogonal band 2197 0.8174
Information: wavefunction orthogonal band 2198 0.8007
Information: wavefunction orthogonal band 2199 0.8154
Information: wavefunction orthogonal band 2200 0.8168
Information: wavefunction orthogonal band 2201 0.7795
Information: wavefunction orthogonal band 2202 0.8107
Information: wavefunction orthogonal band 2203 0.8176
Information: wavefunction orthogonal band 2204 0.8073
Information: wavefunction orthogonal band 2205 0.7874
Information: wavefunction orthogonal band 2206 0.8288
Information: wavefunction orthogonal band 2207 0.8089
Information: wavefunction orthogonal band 2208 0.8381
Information: wavefunction orthogonal band 2209 0.8332
Information: wavefunction orthogonal band 2210 0.8096
Information: wavefunction orthogonal band 2211 0.8253
Information: wavefunction orthogonal band 2212 0.7397
Information: wavefunction orthogonal band 2213 0.8120
Information: wavefunction orthogonal band 2214 0.8045
Information: wavefunction orthogonal band 2215 0.7512
Information: wavefunction orthogonal band 2216 0.7761
Information: wavefunction orthogonal band 2217 0.7768
Information: wavefunction orthogonal band 2218 0.8219
Information: wavefunction orthogonal band 2219 0.7974
Information: wavefunction orthogonal band 2220 0.7802
Information: wavefunction orthogonal band 2221 0.8065
Information: wavefunction orthogonal band 2222 0.7829
Information: wavefunction orthogonal band 2223 0.8139
Information: wavefunction orthogonal band 2224 0.8254
Information: wavefunction orthogonal band 2225 0.7725
Information: wavefunction orthogonal band 2226 0.7818
Information: wavefunction orthogonal band 2227 0.7882
Information: wavefunction orthogonal band 2228 0.8099
Information: wavefunction orthogonal band 2229 0.7549
Information: wavefunction orthogonal band 2230 0.8142
Information: wavefunction orthogonal band 2231 0.7664
Information: wavefunction orthogonal band 2232 0.7784
Information: wavefunction orthogonal band 2233 0.7939
Information: wavefunction orthogonal band 2234 0.7272
Information: wavefunction orthogonal band 2235 0.7751
Information: wavefunction orthogonal band 2236 0.7661
Information: wavefunction orthogonal band 2237 0.7764
Information: wavefunction orthogonal band 2238 0.7755
Information: wavefunction orthogonal band 2239 0.8201
Information: wavefunction orthogonal band 2240 0.7643
Information: wavefunction orthogonal band 2241 0.7960
Information: wavefunction orthogonal band 2242 0.7712
Information: wavefunction orthogonal band 2243 0.7567
Information: wavefunction orthogonal band 2244 0.7706
Information: wavefunction orthogonal band 2245 0.7430
Information: wavefunction orthogonal band 2246 0.7831
Information: wavefunction orthogonal band 2247 0.7415
Information: wavefunction orthogonal band 2248 0.7504
Information: wavefunction orthogonal band 2249 0.7666
Information: wavefunction orthogonal band 2250 0.7301
Information: wavefunction orthogonal band 2251 0.7888
Information: wavefunction orthogonal band 2252 0.7735
Information: wavefunction orthogonal band 2253 0.7343
Information: wavefunction orthogonal band 2254 0.7419
Information: wavefunction orthogonal band 2255 0.7048
Information: wavefunction orthogonal band 2256 0.7403
Information: wavefunction orthogonal band 2257 0.7619
Information: wavefunction orthogonal band 2258 0.7470
Information: wavefunction orthogonal band 2259 0.7337
Information: wavefunction orthogonal band 2260 0.7780
Information: wavefunction orthogonal band 2261 0.7637
Information: wavefunction orthogonal band 2262 0.7263
Information: wavefunction orthogonal band 2263 0.7510
Information: wavefunction orthogonal band 2264 0.7554
Information: wavefunction orthogonal band 2265 0.7690
Information: wavefunction orthogonal band 2266 0.7354
Information: wavefunction orthogonal band 2267 0.7472
Information: wavefunction orthogonal band 2268 0.7303
Information: wavefunction orthogonal band 2269 0.7437
Information: wavefunction orthogonal band 2270 0.7481
Information: wavefunction orthogonal band 2271 0.7607
Information: wavefunction orthogonal band 2272 0.7029
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
DAV: 1 -0.595788050269E+04 0.56685E+03 -0.54821E+04 5176 0.179E+02 0.156E+02
DAV: 2 -0.628161534196E+04 -0.32373E+03 -0.49352E+03 5480 0.498E+01 0.997E+01
DAV: 3 -0.620289820136E+04 0.78717E+02 -0.50782E+02 5488 0.234E+01 0.737E+01
DAV: 4 -0.618926042646E+04 0.13638E+02 -0.13962E+02 5272 0.149E+01 0.592E+01
DAV: 5 -0.619874454852E+04 -0.94841E+01 -0.65420E+01 5760 0.132E+01 0.547E+01
DAV: 6 -0.618422001329E+04 0.14525E+02 -0.52057E+01 5928 0.113E+01 0.374E+01
DAV: 7 -0.617514411092E+04 0.90759E+01 -0.39300E+01 5632 0.915E+00 0.288E+01
DAV: 8 -0.616347628775E+04 0.11668E+02 -0.22151E+01 5344 0.596E+00 0.185E+01
DAV: 9 -0.616149538545E+04 0.19809E+01 -0.13243E+01 5440 0.367E+00 0.153E+01
DAV: 10 -0.616022618092E+04 0.12692E+01 -0.67980E+00 5536 0.255E+00 0.131E+01
DAV: 11 -0.615940929343E+04 0.81689E+00 -0.44161E+00 5448 0.163E+00 0.102E+01
DAV: 12 -0.615960319507E+04 -0.19390E+00 -0.36048E+00 5624 0.122E+00 0.975E+00
DAV: 13 -0.615907088421E+04 0.53231E+00 -0.22625E+00 5600 0.108E+00 0.754E+00
DAV: 14 -0.615893994062E+04 0.13094E+00 -0.15573E+00 5512 0.819E-01 0.754E+00
DAV: 15 -0.615881203413E+04 0.12791E+00 -0.10105E+00 5432 0.517E-01 0.502E+00
DAV: 16 -0.615876356032E+04 0.48474E-01 -0.60999E-01 5504 0.419E-01 0.440E+00
DAV: 17 -0.615869148492E+04 0.72075E-01 -0.53514E-01 5392 0.353E-01 0.274E+00
DAV: 18 -0.615866887031E+04 0.22615E-01 -0.20186E-01 5312 0.234E-01 0.164E+00
DAV: 19 -0.615866568232E+04 0.31880E-02 -0.92169E-02 5248 0.163E-01 0.107E+00
DAV: 20 -0.615866814447E+04 -0.24621E-02 -0.42455E-02 5256 0.114E-01 0.841E-01
DAV: 21 -0.615867073829E+04 -0.25938E-02 -0.18956E-02 5152 0.922E-02 0.651E-01
DAV: 22 -0.615867280201E+04 -0.20637E-02 -0.13169E-02 5136 0.843E-02 0.497E-01
DAV: 23 -0.615867533583E+04 -0.25338E-02 -0.85894E-03 5096 0.600E-02 0.478E-01
DAV: 24 -0.615867712214E+04 -0.17863E-02 -0.58043E-03 5168 0.363E-02 0.346E-01
DAV: 25 -0.615867828206E+04 -0.11599E-02 -0.30519E-03 5224 0.295E-02 0.213E-01
DAV: 26 -0.615867949970E+04 -0.12176E-02 -0.17581E-03 5080 0.269E-02 0.162E-01
DAV: 27 -0.615868052847E+04 -0.10288E-02 -0.98358E-04 5136 0.212E-02 0.134E-01
DAV: 28 -0.615868125662E+04 -0.72816E-03 -0.53902E-04 5120 0.153E-02 0.108E-01
DAV: 29 -0.615868184780E+04 -0.59118E-03 -0.40108E-04 5120 0.111E-02 0.887E-02
DAV: 30 -0.615868232836E+04 -0.48056E-03 -0.30458E-04 4840 0.944E-03 0.642E-02
DAV: 31 -0.615868268597E+04 -0.35761E-03 -0.15437E-04 4576 0.655E-03 0.432E-02
DAV: 32 -0.615868294841E+04 -0.26244E-03 -0.91559E-05 4144 0.539E-03 0.318E-02
DAV: 33 -0.615868318679E+04 -0.23838E-03 -0.65857E-05 3976 0.461E-03 0.289E-02