Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
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 SnN C H O
POSCAR found : 5 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 80 x 80 x 80...
creating 32 CUFFT plans with grid size 80 x 80 x 80...
creating 32 CUFFT plans with grid size 80 x 80 x 80...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.566173583526E+03 0.56617E+03 -0.28770E+04 198 0.710E+02
DAV: 2 -0.251506162709E+02 -0.59132E+03 -0.56671E+03 234 0.178E+02
DAV: 3 -0.220603120608E+03 -0.19545E+03 -0.19388E+03 189 0.941E+01
DAV: 4 -0.237965149601E+03 -0.17362E+02 -0.17309E+02 189 0.360E+01
DAV: 5 -0.238417335309E+03 -0.45219E+00 -0.45200E+00 234 0.601E+00 0.276E+01
DAV: 6 -0.212947668647E+03 0.25470E+02 -0.57302E+01 189 0.361E+01 0.135E+01
DAV: 7 -0.210922776225E+03 0.20249E+01 -0.24239E+01 189 0.114E+01 0.124E+01
DAV: 8 -0.209875944862E+03 0.10468E+01 -0.27240E+01 189 0.696E+00 0.687E+00
DAV: 9 -0.209215689364E+03 0.66026E+00 -0.13382E+00 180 0.426E+00 0.350E+00
DAV: 10 -0.208932968286E+03 0.28272E+00 -0.27699E-01 189 0.205E+00 0.253E+00
DAV: 11 -0.208751875121E+03 0.18109E+00 -0.21322E-01 162 0.173E+00 0.196E+00
DAV: 12 -0.208664968723E+03 0.86906E-01 -0.66060E-02 198 0.921E-01 0.126E+00
DAV: 13 -0.208643034323E+03 0.21934E-01 -0.40007E-02 189 0.616E-01 0.688E-01
DAV: 14 -0.208636913279E+03 0.61210E-02 -0.16281E-02 162 0.467E-01 0.369E-01
DAV: 15 -0.208635554151E+03 0.13591E-02 -0.99545E-03 180 0.314E-01 0.742E-01
DAV: 16 -0.208639094560E+03 -0.35404E-02 -0.97319E-03 180 0.317E-01 0.341E-01
DAV: 17 -0.208645926539E+03 -0.68320E-02 -0.33074E-03 162 0.202E-01 0.176E-01
DAV: 18 -0.208656467410E+03 -0.10541E-01 -0.26116E-03 153 0.129E-01 0.186E-01
DAV: 19 -0.208661626355E+03 -0.51589E-02 -0.83718E-04 171 0.815E-02 0.665E-02
DAV: 20 -0.208664782199E+03 -0.31558E-02 -0.64450E-04 153 0.636E-02 0.129E-01
DAV: 21 -0.208666685339E+03 -0.19031E-02 -0.37527E-04 171 0.533E-02 0.359E-02
DAV: 22 -0.208667450498E+03 -0.76516E-03 -0.96961E-05 171 0.259E-02 0.603E-03
DAV: 23 -0.208667970071E+03 -0.51957E-03 -0.64141E-05 117 0.192E-02 0.623E-02
DAV: 24 -0.208668120258E+03 -0.15019E-03 -0.37391E-05 135 0.179E-02 0.808E-03
DAV: 25 -0.208668222775E+03 -0.10252E-03 -0.82419E-06 108 0.840E-03 0.821E-03
DAV: 26 -0.208668268731E+03 -0.45956E-04 -0.45396E-06 126 0.599E-03 0.446E-03
DAV: 27 -0.208668290455E+03 -0.21724E-04 -0.17165E-06 126 0.326E-03 0.127E-03
DAV: 28 -0.208668301718E+03 -0.11263E-04 -0.95282E-07 126 0.245E-03 0.140E-03
DAV: 29 -0.208668306362E+03 -0.46445E-05 -0.38274E-07 135 0.172E-03
1 F= -.20866831E+03 E0= -.20865337E+03 d E =-.208668E+03
BRION: g(F)= 0.147E+02 g(S)= 0.000E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.193802530905E+03 0.14866E+02 -0.17531E+03 144 0.118E+02 0.242E+01
DAV: 2 -0.210896370464E+03 -0.17094E+02 -0.24483E+02 198 0.345E+01 0.150E+01
DAV: 3 -0.207019456906E+03 0.38769E+01 -0.11785E+01 189 0.121E+01 0.989E+00
DAV: 4 -0.206572821563E+03 0.44664E+00 -0.11877E+01 189 0.819E+00 0.846E+00
DAV: 5 -0.206207443780E+03 0.36538E+00 -0.48677E+00 171 0.282E+00 0.422E+00
DAV: 6 -0.206254993939E+03 -0.47550E-01 -0.23990E-01 171 0.164E+00 0.335E+00
DAV: 7 -0.206364585391E+03 -0.10959E+00 -0.21093E+00 180 0.158E+00 0.481E+00
DAV: 8 -0.206215422410E+03 0.14916E+00 -0.29368E-01 162 0.984E-01 0.217E+00
DAV: 9 -0.206199343793E+03 0.16079E-01 -0.61476E-02 207 0.649E-01 0.458E-01
DAV: 10 -0.206212437344E+03 -0.13094E-01 -0.52183E-03 153 0.277E-01 0.265E-01
DAV: 11 -0.206213812967E+03 -0.13756E-02 -0.29300E-03 189 0.190E-01 0.225E-01
DAV: 12 -0.206214600344E+03 -0.78738E-03 -0.63160E-04 180 0.879E-02 0.601E-02
DAV: 13 -0.206215933198E+03 -0.13329E-02 -0.31662E-04 180 0.466E-02 0.497E-02
DAV: 14 -0.206217504833E+03 -0.15716E-02 -0.43509E-04 189 0.643E-02 0.153E-01
DAV: 15 -0.206217848721E+03 -0.34389E-03 -0.16414E-04 180 0.425E-02 0.433E-02
DAV: 16 -0.206218288053E+03 -0.43933E-03 -0.89820E-05 180 0.243E-02 0.120E-02
DAV: 17 -0.206218484869E+03 -0.19682E-03 -0.15075E-05 135 0.110E-02 0.127E-02
DAV: 18 -0.206218643485E+03 -0.15862E-03 -0.23453E-05 144 0.109E-02 0.122E-02
DAV: 19 -0.206218690174E+03 -0.46690E-04 -0.39410E-06 135 0.575E-03 0.251E-03
DAV: 20 -0.206218728021E+03 -0.37847E-04 -0.33265E-06 126 0.387E-03 0.512E-03
DAV: 21 -0.206218740356E+03 -0.12335E-04 -0.94393E-07 135 0.247E-03 0.230E-03
DAV: 22 -0.206218751501E+03 -0.11145E-04 -0.10429E-06 126 0.212E-03 0.140E-03
DAV: 23 -0.206218753890E+03 -0.23897E-05 -0.18949E-07 135 0.147E-03
2 F= -.20621875E+03 E0= -.20619497E+03 d E =0.244955E+01
BRION: g(F)= 0.280E+02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.39
eig: 0.386
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207205242044E+03 -0.98649E+00 -0.62103E+02 153 0.651E+01 0.182E+01
DAV: 2 -0.210460453855E+03 -0.32552E+01 -0.38078E+01 180 0.145E+01 0.921E+00
DAV: 3 -0.210163224754E+03 0.29723E+00 -0.19652E+00 180 0.349E+00 0.759E+00
DAV: 4 -0.210211532171E+03 -0.48307E-01 -0.13569E+00 207 0.215E+00 0.598E+00
DAV: 5 -0.210023417094E+03 0.18812E+00 -0.53013E-01 189 0.167E+00 0.240E+00
DAV: 6 -0.210030236026E+03 -0.68189E-02 -0.21482E-01 171 0.101E+00 0.138E+00
DAV: 7 -0.210027820070E+03 0.24160E-02 -0.24141E-01 180 0.655E-01 0.961E-01
DAV: 8 -0.210021145234E+03 0.66748E-02 -0.20721E-02 162 0.416E-01 0.467E-01
DAV: 9 -0.210020975837E+03 0.16940E-03 -0.18526E-02 207 0.201E-01 0.247E-01
DAV: 10 -0.210022057833E+03 -0.10820E-02 -0.25812E-03 171 0.160E-01 0.100E-01
DAV: 11 -0.210022641982E+03 -0.58415E-03 -0.14021E-03 180 0.770E-02 0.901E-02
DAV: 12 -0.210023306858E+03 -0.66488E-03 -0.58073E-04 162 0.503E-02 0.237E-02
DAV: 13 -0.210024243010E+03 -0.93615E-03 -0.17706E-04 162 0.312E-02 0.177E-02
DAV: 14 -0.210024564401E+03 -0.32139E-03 -0.41079E-05 153 0.165E-02 0.927E-03
DAV: 15 -0.210024907724E+03 -0.34332E-03 -0.40637E-05 135 0.146E-02 0.704E-03
DAV: 16 -0.210024992360E+03 -0.84636E-04 -0.55237E-06 144 0.672E-03 0.740E-03
DAV: 17 -0.210025101357E+03 -0.10900E-03 -0.10120E-05 99 0.654E-03 0.292E-03
DAV: 18 -0.210025146202E+03 -0.44845E-04 -0.30741E-06 135 0.440E-03 0.205E-03
DAV: 19 -0.210025171577E+03 -0.25375E-04 -0.13269E-06 108 0.283E-03 0.719E-04
DAV: 20 -0.210025184423E+03 -0.12846E-04 -0.72919E-07 126 0.224E-03 0.693E-04
DAV: 21 -0.210025190859E+03 -0.64360E-05 -0.40159E-07 117 0.157E-03
3 F= -.21002519E+03 E0= -.21002562E+03 d E =-.380644E+01
BRION: g(F)= 0.910E+01 g(S)= 0.000E+00 retain N= 2 mean eig= 0.22
eig: 0.219 0.219
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210623824262E+03 -0.59864E+00 -0.24946E+02 162 0.440E+01 0.719E+00
DAV: 2 -0.211899063749E+03 -0.12752E+01 -0.17672E+01 180 0.872E+00 0.433E+00
DAV: 3 -0.211547690099E+03 0.35137E+00 -0.12092E+00 180 0.294E+00 0.293E+00
DAV: 4 -0.211515784109E+03 0.31906E-01 -0.32636E-01 180 0.135E+00 0.189E+00
DAV: 5 -0.211549231044E+03 -0.33447E-01 -0.41950E-01 171 0.101E+00 0.182E+00
DAV: 6 -0.211508856902E+03 0.40374E-01 -0.59373E-01 189 0.110E+00 0.106E+00
DAV: 7 -0.211503476587E+03 0.53803E-02 -0.11898E-01 171 0.525E-01 0.202E-01
DAV: 8 -0.211504715775E+03 -0.12392E-02 -0.61515E-03 162 0.234E-01 0.105E-01
DAV: 9 -0.211505133426E+03 -0.41765E-03 -0.23267E-03 171 0.121E-01 0.810E-02
DAV: 10 -0.211505441477E+03 -0.30805E-03 -0.11208E-03 171 0.617E-02 0.506E-02
DAV: 11 -0.211505937562E+03 -0.49608E-03 -0.63314E-04 162 0.425E-02 0.377E-02
DAV: 12 -0.211506216254E+03 -0.27869E-03 -0.96726E-05 180 0.239E-02 0.190E-02
DAV: 13 -0.211506777555E+03 -0.56130E-03 -0.22092E-04 162 0.240E-02 0.257E-02
DAV: 14 -0.211506975689E+03 -0.19813E-03 -0.84313E-05 162 0.160E-02 0.478E-03
DAV: 15 -0.211507108380E+03 -0.13269E-03 -0.10735E-05 126 0.937E-03 0.367E-03
DAV: 16 -0.211507196462E+03 -0.88081E-04 -0.96056E-06 126 0.593E-03 0.422E-03
DAV: 17 -0.211507241455E+03 -0.44994E-04 -0.36964E-06 108 0.437E-03 0.161E-03
DAV: 18 -0.211507263661E+03 -0.22206E-04 -0.19859E-06 126 0.312E-03 0.120E-03
DAV: 19 -0.211507272892E+03 -0.92309E-05 -0.74033E-07 126 0.229E-03
4 F= -.21150727E+03 E0= -.21152319E+03 d E =-.148208E+01
BRION: g(F)= 0.262E+01 g(S)= 0.000E+00 retain N= 3 mean eig= 1.36
eig: 3.347 0.364 0.364
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.212100112781E+03 -0.59285E+00 -0.57384E+01 153 0.234E+01 0.263E+00
DAV: 2 -0.212251508508E+03 -0.15140E+00 -0.26878E+00 180 0.416E+00 0.214E+00
DAV: 3 -0.212241077950E+03 0.10431E-01 -0.11937E+00 189 0.152E+00 0.133E+00
DAV: 4 -0.212216552788E+03 0.24525E-01 -0.98925E-02 171 0.676E-01 0.811E-01
DAV: 5 -0.212227672202E+03 -0.11119E-01 -0.31403E-01 162 0.882E-01 0.152E+00
DAV: 6 -0.212209799925E+03 0.17872E-01 -0.28474E-01 180 0.636E-01 0.328E-01
DAV: 7 -0.212212706252E+03 -0.29063E-02 -0.62302E-03 180 0.222E-01 0.219E-01
DAV: 8 -0.212212175019E+03 0.53123E-03 -0.13460E-03 189 0.788E-02 0.121E-01
DAV: 9 -0.212212185351E+03 -0.10332E-04 -0.96428E-04 189 0.535E-02 0.290E-02
DAV: 10 -0.212212385841E+03 -0.20049E-03 -0.14774E-04 180 0.286E-02 0.143E-02
DAV: 11 -0.212212519568E+03 -0.13373E-03 -0.16038E-05 135 0.153E-02 0.765E-03
DAV: 12 -0.212212683801E+03 -0.16423E-03 -0.34056E-05 153 0.141E-02 0.804E-03
DAV: 13 -0.212212787994E+03 -0.10419E-03 -0.13869E-05 135 0.834E-03 0.474E-03
DAV: 14 -0.212212859633E+03 -0.71638E-04 -0.74048E-06 126 0.567E-03 0.221E-03
DAV: 15 -0.212212896042E+03 -0.36409E-04 -0.42617E-06 135 0.398E-03 0.171E-03
DAV: 16 -0.212212915056E+03 -0.19015E-04 -0.16439E-06 126 0.279E-03 0.132E-03
DAV: 17 -0.212212923340E+03 -0.82834E-05 -0.82516E-07 135 0.216E-03
5 F= -.21221292E+03 E0= -.21222888E+03 d E =-.705650E+00
BRION: g(F)= 0.937E+00 g(S)= 0.000E+00 retain N= 4 mean eig= 1.71
eig: 6.050 0.307 0.307 0.182
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.212388453523E+03 -0.17554E+00 -0.20339E+01 162 0.145E+01 0.130E+00
DAV: 2 -0.212433537139E+03 -0.45084E-01 -0.85641E-01 162 0.281E+00 0.890E-01
DAV: 3 -0.212424825689E+03 0.87115E-02 -0.11235E-01 180 0.744E-01 0.483E-01
DAV: 4 -0.212423723122E+03 0.11026E-02 -0.22266E-02 162 0.361E-01 0.307E-01
DAV: 5 -0.212423390596E+03 0.33253E-03 -0.74220E-03 171 0.220E-01 0.770E-02
DAV: 6 -0.212423591073E+03 -0.20048E-03 -0.10156E-03 180 0.111E-01 0.434E-02
DAV: 7 -0.212423631644E+03 -0.40570E-04 -0.21286E-04 171 0.399E-02 0.302E-02
DAV: 8 -0.212423684977E+03 -0.53334E-04 -0.15440E-04 171 0.250E-02 0.201E-02
DAV: 9 -0.212423753756E+03 -0.68779E-04 -0.86904E-05 144 0.186E-02 0.906E-03
DAV: 10 -0.212423818831E+03 -0.65075E-04 -0.18812E-05 135 0.129E-02 0.487E-03
DAV: 11 -0.212423913256E+03 -0.94424E-04 -0.96637E-06 117 0.103E-02 0.424E-03
DAV: 12 -0.212424003759E+03 -0.90504E-04 -0.11431E-05 135 0.960E-03 0.268E-03
DAV: 13 -0.212424045467E+03 -0.41707E-04 -0.44544E-06 126 0.611E-03 0.108E-03
DAV: 14 -0.212424066414E+03 -0.20947E-04 -0.16383E-06 135 0.394E-03 0.611E-04
DAV: 15 -0.212424080340E+03 -0.13926E-04 -0.10080E-06 126 0.252E-03 0.402E-04
DAV: 16 -0.212424086740E+03 -0.63999E-05 -0.43880E-07 135 0.185E-03
6 F= -.21242409E+03 E0= -.21244087E+03 d E =-.211163E+00
BRION: g(F)= 0.107E+01 g(S)= 0.000E+00 retain N= 5 mean eig= 2.87
eig: 11.959 0.768 0.768 0.435 0.435
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.212650863315E+03 -0.22678E+00 -0.16085E+01 153 0.128E+01 0.133E+00
DAV: 2 -0.212687696390E+03 -0.36833E-01 -0.72389E-01 171 0.243E+00 0.708E-01
DAV: 3 -0.212682476644E+03 0.52197E-02 -0.86193E-02 162 0.703E-01 0.425E-01
DAV: 4 -0.212681433615E+03 0.10430E-02 -0.13424E-02 171 0.297E-01 0.246E-01
DAV: 5 -0.212681511575E+03 -0.77960E-04 -0.35022E-03 162 0.198E-01 0.811E-02
DAV: 6 -0.212681513680E+03 -0.21051E-05 -0.14379E-03 180 0.984E-02 0.438E-02
DAV: 7 -0.212681486208E+03 0.27472E-04 -0.15420E-04 162 0.481E-02 0.184E-02
DAV: 8 -0.212681489087E+03 -0.28789E-05 -0.50780E-05 153 0.295E-02
7 F= -.21268149E+03 E0= -.21268729E+03 d E =-.257402E+00
BRION: g(F)= 0.356E+00 g(S)= 0.000E+00 retain N= 6 mean eig= 3.90
eig: 15.338 3.701 3.003 0.525 0.525 0.323
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.212820731970E+03 -0.13925E+00 -0.10877E+01 144 0.109E+01 0.860E-01
DAV: 2 -0.212851254596E+03 -0.30523E-01 -0.35414E-01 171 0.184E+00 0.444E-01
DAV: 3 -0.212850752132E+03 0.50246E-03 -0.15802E-02 189 0.412E-01 0.281E-01
DAV: 4 -0.212850508747E+03 0.24339E-03 -0.25062E-03 180 0.177E-01 0.138E-01
DAV: 5 -0.212850532758E+03 -0.24011E-04 -0.12721E-03 171 0.121E-01 0.365E-02
DAV: 6 -0.212850519608E+03 0.13150E-04 -0.30399E-04 180 0.589E-02 0.254E-02
DAV: 7 -0.212850524277E+03 -0.46686E-05 -0.48342E-05 171 0.267E-02
8 F= -.21285052E+03 E0= -.21285451E+03 d E =-.169035E+00
BRION: g(F)= 0.283E+00 g(S)= 0.000E+00 retain N= 7 mean eig= 4.64
eig: 18.444 6.833 4.734 0.733 0.733 0.491 0.491
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.212980521135E+03 -0.13000E+00 -0.21575E+01 144 0.154E+01 0.111E+00
DAV: 2 -0.213038735299E+03 -0.58214E-01 -0.68991E-01 171 0.257E+00 0.549E-01
DAV: 3 -0.213037579968E+03 0.11553E-02 -0.30603E-02 198 0.609E-01 0.364E-01
DAV: 4 -0.213037015947E+03 0.56402E-03 -0.58495E-03 180 0.256E-01 0.158E-01
DAV: 5 -0.213037134712E+03 -0.11876E-03 -0.15366E-03 198 0.158E-01 0.558E-02
DAV: 6 -0.213037137543E+03 -0.28313E-05 -0.31254E-04 171 0.660E-02 0.276E-02
DAV: 7 -0.213037133370E+03 0.41732E-05 -0.74025E-05 180 0.347E-02
9 F= -.21303713E+03 E0= -.21304121E+03 d E =-.186609E+00
BRION: g(F)= 0.211E+00 g(S)= 0.000E+00 retain N= 8 mean eig= 4.92
eig: 18.651 8.654 8.654 0.885 0.885 0.415 0.618 0.618
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.213119372404E+03 -0.82235E-01 -0.33629E+01 144 0.197E+01 0.116E+00
DAV: 2 -0.213200278875E+03 -0.80906E-01 -0.92338E-01 171 0.299E+00 0.688E-01
DAV: 3 -0.213196949955E+03 0.33289E-02 -0.40310E-02 198 0.697E-01 0.457E-01
DAV: 4 -0.213194933859E+03 0.20161E-02 -0.81881E-03 189 0.329E-01 0.203E-01
DAV: 5 -0.213193633969E+03 0.12999E-02 -0.49515E-03 207 0.277E-01 0.158E-01
DAV: 6 -0.213193668607E+03 -0.34638E-04 -0.11687E-03 180 0.116E-01 0.155E-01
DAV: 7 -0.213193750619E+03 -0.82012E-04 -0.11600E-04 207 0.391E-02 0.139E-01
DAV: 8 -0.213195065185E+03 -0.13146E-02 -0.77902E-03 171 0.277E-01 0.219E-01
DAV: 9 -0.213195881714E+03 -0.81653E-03 -0.18147E-03 180 0.148E-01 0.286E-01
DAV: 10 -0.213196526658E+03 -0.64494E-03 -0.56556E-04 198 0.882E-02 0.310E-01
DAV: 11 -0.213198131248E+03 -0.16046E-02 -0.23260E-03 189 0.180E-01 0.397E-01
DAV: 12 -0.213197132626E+03 0.99862E-03 -0.91038E-04 180 0.113E-01 0.353E-01
DAV: 13 -0.213196827246E+03 0.30538E-03 -0.29526E-04 189 0.517E-02 0.320E-01
DAV: 14 -0.213196460842E+03 0.36640E-03 -0.28154E-04 198 0.652E-02 0.271E-01
DAV: 15 -0.213194300784E+03 0.21601E-02 -0.75586E-03 171 0.327E-01 0.173E-01
DAV: 16 -0.213194263191E+03 0.37593E-04 -0.18105E-03 180 0.140E-01 0.164E-01
DAV: 17 -0.213194207164E+03 0.56028E-04 -0.45485E-05 207 0.233E-02 0.163E-01
DAV: 18 -0.213194192066E+03 0.15097E-04 -0.12337E-06 135 0.358E-03 0.164E-01
DAV: 19 -0.213194342037E+03 -0.14997E-03 -0.65341E-05 153 0.272E-02 0.160E-01
DAV: 20 -0.213194298483E+03 0.43555E-04 -0.59934E-05 162 0.248E-02 0.162E-01
DAV: 21 -0.213194347477E+03 -0.48995E-04 -0.23422E-04 171 0.445E-02 0.177E-01
DAV: 22 -0.213194321273E+03 0.26204E-04 -0.13430E-05 153 0.137E-02 0.177E-01
DAV: 23 -0.213194383811E+03 -0.62538E-04 -0.29331E-06 126 0.737E-03 0.175E-01
DAV: 24 -0.213194629150E+03 -0.24534E-03 -0.18851E-04 162 0.421E-02 0.193E-01
DAV: 25 -0.213194656151E+03 -0.27001E-04 -0.10887E-04 207 0.314E-02 0.222E-01
DAV: 26 -0.213194577666E+03 0.78485E-04 -0.25464E-04 162 0.474E-02 0.174E-01
DAV: 27 -0.213195002089E+03 -0.42442E-03 -0.20138E-03 171 0.135E-01 0.183E-01
DAV: 28 -0.213195049809E+03 -0.47720E-04 -0.46836E-04 189 0.763E-02 0.262E-01
DAV: 29 -0.213195016094E+03 0.33715E-04 -0.32419E-05 189 0.198E-02 0.270E-01
DAV: 30 -0.213195090284E+03 -0.74190E-04 -0.15048E-05 126 0.132E-02 0.257E-01
DAV: 31 -0.213195504108E+03 -0.41382E-03 -0.10077E-03 171 0.105E-01 0.156E-01
DAV: 32 -0.213195935205E+03 -0.43110E-03 -0.70560E-04 189 0.823E-02 0.149E-01
DAV: 33 -0.213196117740E+03 -0.18254E-03 -0.57974E-05 189 0.278E-02 0.157E-01
DAV: 34 -0.213196242562E+03 -0.12482E-03 -0.11675E-05 126 0.156E-02 0.162E-01
DAV: 35 -0.213196845250E+03 -0.60269E-03 -0.14584E-03 171 0.158E-01 0.144E-01
DAV: 36 -0.213196952335E+03 -0.10709E-03 -0.38228E-04 180 0.560E-02 0.142E-01
DAV: 37 -0.213196972256E+03 -0.19921E-04 -0.73366E-06 144 0.112E-02 0.142E-01
DAV: 38 -0.213196973951E+03 -0.16951E-05 -0.58649E-06 117 0.897E-03
10 F= -.21319697E+03 E0= -.21320146E+03 d E =-.159841E+00
BRION: g(F)= 0.266E+00 g(S)= 0.000E+00 retain N= 9 mean eig= 5.30
eig: 20.913 10.056 10.056 3.092 0.913 0.913 0.520 0.600 0.600
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.213284803670E+03 -0.87831E-01 -0.10169E+01 144 0.109E+01 0.682E-01
DAV: 2 -0.213305350933E+03 -0.20547E-01 -0.28722E-01 162 0.171E+00 0.459E-01
DAV: 3 -0.213301693333E+03 0.36576E-02 -0.31688E-02 207 0.539E-01 0.433E-01
DAV: 4 -0.213301626618E+03 0.66715E-04 -0.20139E-02 189 0.306E-01 0.310E-01
DAV: 5 -0.213298994055E+03 0.26326E-02 -0.68203E-03 171 0.252E-01 0.921E-02
DAV: 6 -0.213299102473E+03 -0.10842E-03 -0.15829E-03 198 0.125E-01 0.872E-02
DAV: 7 -0.213299064487E+03 0.37986E-04 -0.61556E-04 162 0.607E-02 0.264E-02
DAV: 8 -0.213299108972E+03 -0.44485E-04 -0.17989E-04 171 0.373E-02 0.200E-02
DAV: 9 -0.213299248031E+03 -0.13906E-03 -0.17558E-04 180 0.266E-02 0.386E-02
DAV: 10 -0.213299401715E+03 -0.15368E-03 -0.20483E-04 162 0.338E-02 0.127E-02
DAV: 11 -0.213299456262E+03 -0.54547E-04 -0.21758E-05 135 0.140E-02 0.576E-03
DAV: 12 -0.213299573818E+03 -0.11756E-03 -0.17500E-05 126 0.997E-03 0.515E-03
DAV: 13 -0.213299627930E+03 -0.54112E-04 -0.40959E-06 126 0.620E-03 0.338E-03
DAV: 14 -0.213299652765E+03 -0.24835E-04 -0.15112E-06 126 0.407E-03 0.358E-03
DAV: 15 -0.213299683945E+03 -0.31180E-04 -0.29470E-06 117 0.387E-03 0.959E-04
DAV: 16 -0.213299692692E+03 -0.87465E-05 -0.73717E-07 126 0.275E-03
11 F= -.21329969E+03 E0= -.21330760E+03 d E =-.102719E+00
BRION: g(F)= 0.176E+00 g(S)= 0.000E+00 retain N= 10 mean eig= 5.72
eig: 23.396 13.548 13.548 2.369 1.411 0.619 0.619 0.616 0.616 0.490
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.213382676548E+03 -0.82993E-01 -0.12348E+01 144 0.121E+01 0.725E-01
DAV: 2 -0.213415024088E+03 -0.32348E-01 -0.36705E-01 171 0.185E+00 0.583E-01
DAV: 3 -0.213411985841E+03 0.30382E-02 -0.55452E-02 162 0.488E-01 0.468E-01
DAV: 4 -0.213410566722E+03 0.14191E-02 -0.24615E-02 162 0.269E-01 0.255E-01
DAV: 5 -0.213410710233E+03 -0.14351E-03 -0.67500E-03 171 0.219E-01 0.108E-01
DAV: 6 -0.213410758332E+03 -0.48099E-04 -0.18027E-03 180 0.101E-01 0.373E-02
DAV: 7 -0.213410788469E+03 -0.30137E-04 -0.12120E-04 180 0.357E-02 0.199E-02
DAV: 8 -0.213410799584E+03 -0.11114E-04 -0.36756E-05 126 0.257E-02 0.773E-03
DAV: 9 -0.213410819113E+03 -0.19529E-04 -0.11172E-05 135 0.153E-02 0.513E-03
DAV: 10 -0.213410866483E+03 -0.47370E-04 -0.96271E-06 108 0.117E-02 0.472E-03
DAV: 11 -0.213410897634E+03 -0.31152E-04 -0.38885E-06 117 0.768E-03 0.293E-03
DAV: 12 -0.213410937396E+03 -0.39762E-04 -0.35908E-06 126 0.676E-03 0.166E-03
DAV: 13 -0.213410954540E+03 -0.17144E-04 -0.19447E-06 135 0.483E-03 0.915E-04
DAV: 14 -0.213410962846E+03 -0.83065E-05 -0.62944E-07 126 0.294E-03
12 F= -.21341096E+03 E0= -.21341884E+03 d E =-.111270E+00
BRION: g(F)= 0.148E+00 g(S)= 0.000E+00 retain N= 11 mean eig= 7.04
eig: 25.682 25.682 9.787 9.787 2.624 0.711 0.711 0.681 0.681 0.549
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.213461616504E+03 -0.50662E-01 -0.82101E+01 144 0.307E+01 0.182E+00
DAV: 2 -0.213670196132E+03 -0.20858E+00 -0.23428E+00 162 0.465E+00 0.130E+00
DAV: 3 -0.213653852238E+03 0.16344E-01 -0.15881E-01 171 0.108E+00 0.951E-01
DAV: 4 -0.213651377899E+03 0.24743E-02 -0.13465E-01 162 0.642E-01 0.733E-01
DAV: 5 -0.213646384887E+03 0.49930E-02 -0.43094E-02 189 0.599E-01 0.177E-01
DAV: 6 -0.213647427168E+03 -0.10423E-02 -0.80446E-03 189 0.295E-01 0.909E-02
DAV: 7 -0.213647441233E+03 -0.14065E-04 -0.65438E-04 189 0.845E-02 0.533E-02
DAV: 8 -0.213647505583E+03 -0.64350E-04 -0.26318E-04 189 0.545E-02 0.353E-02
DAV: 9 -0.213647560057E+03 -0.54474E-04 -0.18240E-04 180 0.354E-02 0.139E-02
DAV: 10 -0.213647681420E+03 -0.12136E-03 -0.67089E-05 144 0.243E-02 0.128E-02
DAV: 11 -0.213647807835E+03 -0.12642E-03 -0.45247E-05 135 0.155E-02 0.928E-03
DAV: 12 -0.213647923968E+03 -0.11613E-03 -0.27598E-05 126 0.121E-02 0.666E-03
DAV: 13 -0.213648026664E+03 -0.10270E-03 -0.18429E-05 135 0.989E-03 0.324E-03
DAV: 14 -0.213648058584E+03 -0.31920E-04 -0.26935E-06 135 0.555E-03 0.176E-03
DAV: 15 -0.213648089584E+03 -0.30999E-04 -0.16631E-06 126 0.338E-03 0.102E-03
DAV: 16 -0.213648108961E+03 -0.19377E-04 -0.11166E-06 126 0.269E-03 0.102E-03
DAV: 17 -0.213648116618E+03 -0.76574E-05 -0.46843E-07 126 0.193E-03
13 F= -.21364812E+03 E0= -.21365599E+03 d E =-.237154E+00
BRION: g(F)= 0.147E+00 g(S)= 0.000E+00 retain N= 12 mean eig= 7.03
eig: 27.877 27.877 10.303 10.303 2.675 0.886 0.886 0.995 0.537 0.537
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.213721079729E+03 -0.72971E-01 -0.23857E+01 144 0.169E+01 0.102E+00
DAV: 2 -0.213773672037E+03 -0.52592E-01 -0.61976E-01 171 0.248E+00 0.807E-01
DAV: 3 -0.213770185922E+03 0.34861E-02 -0.13183E-01 171 0.635E-01 0.679E-01
DAV: 4 -0.213765701685E+03 0.44842E-02 -0.31742E-02 162 0.384E-01 0.315E-01
DAV: 5 -0.213766464326E+03 -0.76264E-03 -0.78179E-03 171 0.307E-01 0.749E-02
DAV: 6 -0.213766694858E+03 -0.23053E-03 -0.15192E-03 180 0.124E-01 0.428E-02
DAV: 7 -0.213766704449E+03 -0.95912E-05 -0.81057E-05 189 0.361E-02
14 F= -.21376670E+03 E0= -.21377458E+03 d E =-.118588E+00
BRION: g(F)= 0.121E+00 g(S)= 0.000E+00 retain N= 13 mean eig= 8.78
eig: 51.985 30.249 10.431 10.431 3.863 1.387 1.387 0.779 0.779 0.819
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.213834396851E+03 -0.67702E-01 -0.17270E+01 144 0.148E+01 0.972E-01
DAV: 2 -0.213879989924E+03 -0.45593E-01 -0.57358E-01 162 0.225E+00 0.869E-01
DAV: 3 -0.213872179621E+03 0.78103E-02 -0.12983E-01 144 0.647E-01 0.574E-01
DAV: 4 -0.213870133951E+03 0.20457E-02 -0.17607E-02 144 0.349E-01 0.281E-01
DAV: 5 -0.213870904609E+03 -0.77066E-03 -0.57215E-03 180 0.264E-01 0.776E-02
DAV: 6 -0.213871114206E+03 -0.20960E-03 -0.12854E-03 180 0.109E-01 0.407E-02
DAV: 7 -0.213871142880E+03 -0.28674E-04 -0.97669E-05 189 0.329E-02 0.221E-02
DAV: 8 -0.213871182915E+03 -0.40035E-04 -0.35356E-05 162 0.217E-02 0.101E-02
DAV: 9 -0.213871212625E+03 -0.29710E-04 -0.14976E-05 126 0.148E-02 0.373E-03
DAV: 10 -0.213871252754E+03 -0.40129E-04 -0.51392E-06 117 0.844E-03 0.357E-03
DAV: 11 -0.213871295072E+03 -0.42318E-04 -0.61176E-06 117 0.666E-03 0.346E-03
DAV: 12 -0.213871326495E+03 -0.31422E-04 -0.57570E-06 117 0.586E-03 0.364E-03
DAV: 13 -0.213871342642E+03 -0.16147E-04 -0.29441E-06 126 0.460E-03 0.871E-04
DAV: 14 -0.213871348817E+03 -0.61756E-05 -0.67375E-07 108 0.281E-03
15 F= -.21387135E+03 E0= -.21387926E+03 d E =-.104644E+00
BRION: g(F)= 0.785E-01 g(S)= 0.000E+00 retain N= 14 mean eig= 9.15
eig: 54.335 25.276 16.456 16.456 6.828 1.774 1.774 1.444 0.518 0.518
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.213862467402E+03 0.88752E-02 -0.12004E+01 171 0.109E+01 0.728E-01
DAV: 2 -0.213904815225E+03 -0.42348E-01 -0.49764E-01 180 0.205E+00 0.748E-01
DAV: 3 -0.213899579890E+03 0.52353E-02 -0.10389E-01 189 0.523E-01 0.450E-01
DAV: 4 -0.213898561433E+03 0.10185E-02 -0.10241E-02 171 0.237E-01 0.243E-01
DAV: 5 -0.213898208941E+03 0.35249E-03 -0.25170E-03 180 0.208E-01 0.537E-02
DAV: 6 -0.213898197753E+03 0.11188E-04 -0.68197E-04 198 0.998E-02 0.329E-02
DAV: 7 -0.213898206885E+03 -0.91324E-05 -0.80667E-05 162 0.363E-02
16 F= -.21389821E+03 E0= -.21390607E+03 d E =-.268581E-01
BRION: g(F)= 0.108E+00 g(S)= 0.000E+00 retain N= 15 mean eig= 9.42
eig: 58.559 34.087 15.305 15.305 7.516 2.495 2.495 1.411 0.831 0.831
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.213831441226E+03 0.66757E-01 -0.10747E+02 144 0.371E+01 0.247E+00
DAV: 2 -0.214133564819E+03 -0.30212E+00 -0.33877E+00 162 0.570E+00 0.162E+00
DAV: 3 -0.214118825310E+03 0.14740E-01 -0.34011E-01 189 0.138E+00 0.106E+00
DAV: 4 -0.214108531935E+03 0.10293E-01 -0.60135E-02 180 0.835E-01 0.635E-01
DAV: 5 -0.214109799550E+03 -0.12676E-02 -0.28313E-02 180 0.548E-01 0.238E-01
DAV: 6 -0.214111155328E+03 -0.13558E-02 -0.18869E-02 180 0.279E-01 0.279E-01
DAV: 7 -0.214110599779E+03 0.55555E-03 -0.13583E-02 189 0.167E-01 0.140E-01
DAV: 8 -0.214110760322E+03 -0.16054E-03 -0.46642E-03 171 0.129E-01 0.135E-01
DAV: 9 -0.214110584113E+03 0.17621E-03 -0.18712E-03 180 0.686E-02 0.249E-02
DAV: 10 -0.214110669756E+03 -0.85643E-04 -0.86259E-05 180 0.311E-02 0.179E-02
DAV: 11 -0.214110685072E+03 -0.15316E-04 -0.18734E-05 117 0.114E-02 0.712E-03
DAV: 12 -0.214110727902E+03 -0.42830E-04 -0.13108E-05 126 0.117E-02 0.564E-03
DAV: 13 -0.214110752683E+03 -0.24780E-04 -0.23946E-06 135 0.646E-03 0.488E-03
DAV: 14 -0.214110787785E+03 -0.35102E-04 -0.79790E-06 108 0.769E-03 0.506E-03
DAV: 15 -0.214110800319E+03 -0.12534E-04 -0.14559E-06 135 0.447E-03 0.445E-03
DAV: 16 -0.214110812315E+03 -0.11995E-04 -0.11402E-06 126 0.315E-03 0.217E-03
DAV: 17 -0.214110816656E+03 -0.43412E-05 -0.72958E-07 126 0.235E-03
17 F= -.21411082E+03 E0= -.21411870E+03 d E =-.212610E+00
BRION: g(F)= 0.469E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 7.76
eig: 58.124 17.229 17.229 7.346 3.776 3.776 2.174 1.261 1.261 1.572
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214129792050E+03 -0.18980E-01 -0.20417E+01 144 0.163E+01 0.103E+00
DAV: 2 -0.214176854052E+03 -0.47062E-01 -0.53950E-01 180 0.249E+00 0.672E-01
DAV: 3 -0.214176733787E+03 0.12026E-03 -0.66322E-02 162 0.581E-01 0.568E-01
DAV: 4 -0.214172898064E+03 0.38357E-02 -0.15691E-02 162 0.358E-01 0.307E-01
DAV: 5 -0.214173597637E+03 -0.69957E-03 -0.56448E-03 180 0.291E-01 0.649E-02
DAV: 6 -0.214173836114E+03 -0.23848E-03 -0.11736E-03 180 0.118E-01 0.376E-02
DAV: 7 -0.214173838174E+03 -0.20597E-05 -0.56853E-05 180 0.353E-02
18 F= -.21417384E+03 E0= -.21418173E+03 d E =-.630215E-01
BRION: g(F)= 0.345E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 7.61
eig: 46.615 16.958 16.958 13.916 5.872 5.872 1.356 1.356 1.490 0.504
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214161073952E+03 0.12762E-01 -0.12538E+01 153 0.120E+01 0.741E-01
DAV: 2 -0.214197117069E+03 -0.36043E-01 -0.40271E-01 171 0.198E+00 0.432E-01
DAV: 3 -0.214198615701E+03 -0.14986E-02 -0.40147E-02 171 0.475E-01 0.467E-01
DAV: 4 -0.214196361300E+03 0.22544E-02 -0.16352E-02 180 0.245E-01 0.278E-01
DAV: 5 -0.214196325871E+03 0.35429E-04 -0.31939E-03 180 0.170E-01 0.852E-02
DAV: 6 -0.214196443591E+03 -0.11772E-03 -0.76691E-04 189 0.968E-02 0.267E-02
DAV: 7 -0.214196469236E+03 -0.25645E-04 -0.96883E-05 171 0.395E-02 0.160E-02
DAV: 8 -0.214196503422E+03 -0.34186E-04 -0.19873E-05 135 0.198E-02 0.662E-03
DAV: 9 -0.214196552485E+03 -0.49063E-04 -0.11553E-05 135 0.159E-02 0.394E-03
DAV: 10 -0.214196595850E+03 -0.43365E-04 -0.65544E-06 117 0.117E-02 0.336E-03
DAV: 11 -0.214196649587E+03 -0.53737E-04 -0.77176E-06 117 0.104E-02 0.171E-03
DAV: 12 -0.214196673632E+03 -0.24045E-04 -0.34767E-06 135 0.698E-03 0.113E-03
DAV: 13 -0.214196690300E+03 -0.16668E-04 -0.16539E-06 108 0.434E-03 0.732E-04
DAV: 14 -0.214196698992E+03 -0.86927E-05 -0.92240E-07 126 0.302E-03
19 F= -.21419670E+03 E0= -.21420450E+03 d E =-.228608E-01
BRION: g(F)= 0.616E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 5.49
eig: 17.827 17.827 13.521 13.521 5.694 5.694 1.294 1.294 1.441 0.818
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214215060123E+03 -0.18370E-01 -0.28781E+01 144 0.197E+01 0.123E+00
DAV: 2 -0.214276685234E+03 -0.61625E-01 -0.72266E-01 189 0.294E+00 0.821E-01
DAV: 3 -0.214277383806E+03 -0.69857E-03 -0.12697E-01 162 0.709E-01 0.701E-01
DAV: 4 -0.214271291034E+03 0.60928E-02 -0.23728E-02 180 0.433E-01 0.367E-01
DAV: 5 -0.214272285869E+03 -0.99484E-03 -0.77984E-03 171 0.333E-01 0.813E-02
DAV: 6 -0.214272569496E+03 -0.28363E-03 -0.15307E-03 180 0.135E-01 0.441E-02
DAV: 7 -0.214272564198E+03 0.52986E-05 -0.89737E-05 189 0.437E-02
20 F= -.21427256E+03 E0= -.21428035E+03 d E =-.758652E-01
BRION: g(F)= 0.212E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 5.42
eig: 17.052 17.052 13.210 13.210 7.378 3.397 3.397 0.329 1.003 1.003
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214292383611E+03 -0.19814E-01 -0.56590E+00 144 0.883E+00 0.546E-01
DAV: 2 -0.214302520531E+03 -0.10137E-01 -0.12798E-01 171 0.127E+00 0.389E-01
DAV: 3 -0.214303215837E+03 -0.69531E-03 -0.28141E-02 180 0.339E-01 0.433E-01
DAV: 4 -0.214301194834E+03 0.20210E-02 -0.67438E-03 180 0.211E-01 0.174E-01
DAV: 5 -0.214301805246E+03 -0.61041E-03 -0.19062E-03 162 0.161E-01 0.369E-02
DAV: 6 -0.214301849636E+03 -0.44390E-04 -0.36153E-04 189 0.683E-02 0.213E-02
DAV: 7 -0.214301859731E+03 -0.10095E-04 -0.23167E-05 135 0.211E-02 0.113E-02
DAV: 8 -0.214301880535E+03 -0.20803E-04 -0.12078E-05 126 0.145E-02 0.368E-03
DAV: 9 -0.214301898599E+03 -0.18064E-04 -0.40386E-06 126 0.102E-02 0.219E-03
DAV: 10 -0.214301919573E+03 -0.20974E-04 -0.21553E-06 117 0.587E-03 0.133E-03
DAV: 11 -0.214301939289E+03 -0.19716E-04 -0.16611E-06 126 0.481E-03 0.114E-03
DAV: 12 -0.214301952750E+03 -0.13462E-04 -0.11006E-06 126 0.388E-03 0.565E-04
DAV: 13 -0.214301960233E+03 -0.74828E-05 -0.68756E-07 126 0.303E-03
21 F= -.21430196E+03 E0= -.21430974E+03 d E =-.293960E-01
BRION: g(F)= 0.192E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 5.38
eig: 19.960 19.960 12.037 12.037 4.490 4.490 0.760 0.760 1.011 1.011
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214320692356E+03 -0.18740E-01 -0.32282E+00 144 0.667E+00 0.412E-01
DAV: 2 -0.214325305520E+03 -0.46132E-02 -0.60174E-02 162 0.909E-01 0.264E-01
DAV: 3 -0.214325405983E+03 -0.10046E-03 -0.96106E-03 180 0.220E-01 0.272E-01
DAV: 4 -0.214324984519E+03 0.42146E-03 -0.13478E-02 162 0.155E-01 0.189E-01
DAV: 5 -0.214325023618E+03 -0.39099E-04 -0.11153E-03 162 0.108E-01 0.301E-02
DAV: 6 -0.214325100376E+03 -0.76758E-04 -0.18510E-04 180 0.447E-02 0.160E-02
DAV: 7 -0.214325105329E+03 -0.49529E-05 -0.98672E-06 126 0.134E-02
22 F= -.21432511E+03 E0= -.21433287E+03 d E =-.231451E-01
BRION: g(F)= 0.140E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 5.20
eig: 18.466 14.109 14.109 7.678 7.724 7.724 0.804 0.804 1.172 1.172
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214343136628E+03 -0.18036E-01 -0.27492E+00 153 0.608E+00 0.396E-01
DAV: 2 -0.214347695669E+03 -0.45590E-02 -0.61995E-02 162 0.857E-01 0.341E-01
DAV: 3 -0.214347749161E+03 -0.53492E-04 -0.28245E-02 180 0.269E-01 0.341E-01
DAV: 4 -0.214346827474E+03 0.92169E-03 -0.44836E-03 171 0.159E-01 0.119E-01
DAV: 5 -0.214347162838E+03 -0.33536E-03 -0.85500E-04 171 0.985E-02 0.273E-02
DAV: 6 -0.214347175011E+03 -0.12173E-04 -0.12209E-04 189 0.401E-02 0.142E-02
DAV: 7 -0.214347178089E+03 -0.30785E-05 -0.18480E-05 153 0.153E-02
23 F= -.21434718E+03 E0= -.21435493E+03 d E =-.220728E-01
BRION: g(F)= 0.150E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 4.49
eig: 16.458 16.458 10.219 10.219 2.804 2.804 1.194 1.194 0.991 0.991
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214362922321E+03 -0.15747E-01 -0.24481E+00 144 0.578E+00 0.355E-01
DAV: 2 -0.214366426737E+03 -0.35044E-02 -0.46886E-02 189 0.781E-01 0.232E-01
DAV: 3 -0.214366543997E+03 -0.11726E-03 -0.55431E-03 180 0.190E-01 0.238E-01
DAV: 4 -0.214366192734E+03 0.35126E-03 -0.92292E-03 180 0.130E-01 0.165E-01
DAV: 5 -0.214366222486E+03 -0.29752E-04 -0.17065E-03 162 0.993E-02 0.197E-02
DAV: 6 -0.214366286725E+03 -0.64239E-04 -0.15026E-04 180 0.428E-02 0.139E-02
DAV: 7 -0.214366289325E+03 -0.26006E-05 -0.79456E-06 135 0.106E-02
24 F= -.21436629E+03 E0= -.21437404E+03 d E =-.191112E-01
BRION: g(F)= 0.134E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 4.94
eig: 18.133 18.133 11.863 11.863 2.954 2.954 1.085 1.085 0.885 0.885
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214390724013E+03 -0.24437E-01 -0.18839E+01 144 0.159E+01 0.101E+00
DAV: 2 -0.214418760644E+03 -0.28037E-01 -0.36728E-01 162 0.216E+00 0.717E-01
DAV: 3 -0.214420485332E+03 -0.17247E-02 -0.11584E-01 153 0.593E-01 0.712E-01
DAV: 4 -0.214414425854E+03 0.60595E-02 -0.28740E-02 162 0.378E-01 0.292E-01
DAV: 5 -0.214415448283E+03 -0.10224E-02 -0.53485E-03 171 0.274E-01 0.574E-02
DAV: 6 -0.214415524824E+03 -0.76541E-04 -0.95991E-04 180 0.111E-01 0.367E-02
DAV: 7 -0.214415514607E+03 0.10217E-04 -0.10165E-04 180 0.390E-02 0.175E-02
DAV: 8 -0.214415521302E+03 -0.66953E-05 -0.25553E-05 180 0.191E-02
25 F= -.21441552E+03 E0= -.21442327E+03 d E =-.492320E-01
BRION: g(F)= 0.144E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 6.01
eig: 20.160 20.160 16.193 16.193 4.692 4.692 1.016 1.016 0.818 0.818
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214446711455E+03 -0.31197E-01 -0.20269E+01 144 0.164E+01 0.107E+00
DAV: 2 -0.214471453782E+03 -0.24742E-01 -0.33747E-01 180 0.209E+00 0.687E-01
DAV: 3 -0.214471985377E+03 -0.53160E-03 -0.56850E-02 171 0.542E-01 0.643E-01
DAV: 4 -0.214469590181E+03 0.23952E-02 -0.81476E-02 180 0.384E-01 0.450E-01
DAV: 5 -0.214468690914E+03 0.89927E-03 -0.39502E-03 153 0.258E-01 0.615E-02
DAV: 6 -0.214469092056E+03 -0.40114E-03 -0.10565E-03 180 0.113E-01 0.412E-02
DAV: 7 -0.214469111196E+03 -0.19141E-04 -0.60695E-05 180 0.329E-02 0.231E-02
DAV: 8 -0.214469133205E+03 -0.22009E-04 -0.26388E-05 171 0.189E-02 0.960E-03
DAV: 9 -0.214469150608E+03 -0.17402E-04 -0.47467E-06 135 0.868E-03 0.284E-03
DAV: 10 -0.214469167423E+03 -0.16816E-04 -0.14944E-06 126 0.480E-03 0.175E-03
DAV: 11 -0.214469188091E+03 -0.20668E-04 -0.11287E-06 126 0.416E-03 0.128E-03
DAV: 12 -0.214469203909E+03 -0.15818E-04 -0.98914E-07 126 0.311E-03 0.710E-04
DAV: 13 -0.214469216680E+03 -0.12771E-04 -0.83451E-07 126 0.258E-03 0.491E-04
DAV: 14 -0.214469221621E+03 -0.49410E-05 -0.33433E-07 126 0.192E-03
26 F= -.21446922E+03 E0= -.21447699E+03 d E =-.537003E-01
BRION: g(F)= 0.136E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 6.57
eig: 30.638 30.638 9.210 9.210 4.792 4.792 1.421 1.421 0.915 0.915
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214488229518E+03 -0.19013E-01 -0.21239E+01 144 0.169E+01 0.107E+00
DAV: 2 -0.214516612866E+03 -0.28383E-01 -0.37289E-01 162 0.223E+00 0.696E-01
DAV: 3 -0.214518410294E+03 -0.17974E-02 -0.84113E-02 162 0.584E-01 0.713E-01
DAV: 4 -0.214514063506E+03 0.43468E-02 -0.76890E-02 171 0.387E-01 0.400E-01
DAV: 5 -0.214514177502E+03 -0.11400E-03 -0.47432E-03 162 0.278E-01 0.592E-02
DAV: 6 -0.214514406807E+03 -0.22930E-03 -0.98835E-04 171 0.114E-01 0.376E-02
DAV: 7 -0.214514412565E+03 -0.57580E-05 -0.76552E-05 180 0.362E-02
27 F= -.21451441E+03 E0= -.21452223E+03 d E =-.451909E-01
BRION: g(F)= 0.148E-01 g(S)= 0.000E+00 retain N= 15 mean eig= 8.18
eig: 40.378 40.378 9.930 9.930 5.697 5.697 1.984 1.984 0.943 0.943
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214534909820E+03 -0.20503E-01 -0.14129E+01 144 0.138E+01 0.898E-01
DAV: 2 -0.214553499022E+03 -0.18589E-01 -0.24821E-01 171 0.182E+00 0.547E-01
DAV: 3 -0.214552360047E+03 0.11390E-02 -0.11118E-02 198 0.422E-01 0.302E-01
DAV: 4 -0.214554366294E+03 -0.20062E-02 -0.25536E-02 171 0.279E-01 0.423E-01
DAV: 5 -0.214552166469E+03 0.21998E-02 -0.20659E-02 180 0.190E-01 0.768E-02
DAV: 6 -0.214552734791E+03 -0.56832E-03 -0.48313E-04 162 0.889E-02 0.317E-02
DAV: 7 -0.214552755133E+03 -0.20342E-04 -0.72878E-05 180 0.310E-02 0.155E-02
DAV: 8 -0.214552770074E+03 -0.14941E-04 -0.14493E-05 144 0.154E-02 0.579E-03
DAV: 9 -0.214552784838E+03 -0.14763E-04 -0.36758E-06 135 0.817E-03 0.206E-03
DAV: 10 -0.214552797440E+03 -0.12603E-04 -0.12419E-06 126 0.480E-03 0.128E-03
DAV: 11 -0.214552814353E+03 -0.16913E-04 -0.12666E-06 126 0.392E-03 0.829E-04
DAV: 12 -0.214552824005E+03 -0.96518E-05 -0.62961E-07 126 0.287E-03
28 F= -.21455282E+03 E0= -.21456071E+03 d E =-.384114E-01
BRION: g(F)= 0.916E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 8.75
eig: 42.334 42.334 14.825 14.825 3.591 3.591 1.707 1.707 0.963 0.963
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214568863235E+03 -0.16049E-01 -0.10439E+01 144 0.118E+01 0.758E-01
DAV: 2 -0.214581709658E+03 -0.12846E-01 -0.17467E-01 171 0.151E+00 0.479E-01
DAV: 3 -0.214581516415E+03 0.19324E-03 -0.19320E-02 162 0.385E-01 0.405E-01
DAV: 4 -0.214581508263E+03 0.81528E-05 -0.28439E-02 171 0.275E-01 0.337E-01
DAV: 5 -0.214580690607E+03 0.81766E-03 -0.22082E-03 144 0.195E-01 0.954E-02
DAV: 6 -0.214580846949E+03 -0.15634E-03 -0.10706E-03 180 0.104E-01 0.581E-02
DAV: 7 -0.214580897943E+03 -0.50994E-04 -0.10266E-04 171 0.383E-02 0.312E-02
DAV: 8 -0.214580903551E+03 -0.56078E-05 -0.13805E-05 144 0.143E-02
29 F= -.21458090E+03 E0= -.21458882E+03 d E =-.280795E-01
BRION: g(F)= 0.794E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 9.85
eig: 47.402 47.402 17.363 17.363 4.225 4.225 1.573 1.573 0.915 0.915
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214590760512E+03 -0.98626E-02 -0.14880E+01 144 0.142E+01 0.898E-01
DAV: 2 -0.214610534033E+03 -0.19774E-01 -0.25900E-01 162 0.186E+00 0.581E-01
DAV: 3 -0.214611753630E+03 -0.12196E-02 -0.58202E-02 153 0.518E-01 0.618E-01
DAV: 4 -0.214608886254E+03 0.28674E-02 -0.58735E-02 144 0.329E-01 0.322E-01
DAV: 5 -0.214609148972E+03 -0.26272E-03 -0.38366E-03 144 0.250E-01 0.810E-02
DAV: 6 -0.214609215263E+03 -0.66290E-04 -0.85898E-04 189 0.108E-01 0.369E-02
DAV: 7 -0.214609249287E+03 -0.34024E-04 -0.10658E-04 180 0.407E-02 0.204E-02
DAV: 8 -0.214609258097E+03 -0.88095E-05 -0.16168E-05 144 0.179E-02
30 F= -.21460926E+03 E0= -.21461728E+03 d E =-.283545E-01
BRION: g(F)= 0.754E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 8.96
eig: 35.866 35.866 19.283 19.283 7.065 7.065 1.638 1.638 0.994 0.994
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214617286088E+03 -0.80368E-02 -0.17088E+00 144 0.469E+00 0.305E-01
DAV: 2 -0.214619287459E+03 -0.20014E-02 -0.28681E-02 162 0.593E-01 0.197E-01
DAV: 3 -0.214619342962E+03 -0.55503E-04 -0.18805E-03 180 0.164E-01 0.180E-01
DAV: 4 -0.214619143334E+03 0.19963E-03 -0.15327E-03 180 0.116E-01 0.123E-01
DAV: 5 -0.214619147171E+03 -0.38368E-05 -0.64604E-04 162 0.805E-02 0.173E-02
DAV: 6 -0.214619186211E+03 -0.39040E-04 -0.80410E-05 171 0.346E-02 0.111E-02
DAV: 7 -0.214619191849E+03 -0.56379E-05 -0.10109E-05 135 0.125E-02
31 F= -.21461919E+03 E0= -.21462724E+03 d E =-.993375E-02
BRION: g(F)= 0.722E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 9.00
eig: 38.911 38.911 16.464 16.464 7.063 7.063 1.815 1.815 0.937 0.937
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214630818428E+03 -0.11632E-01 -0.10711E+01 144 0.119E+01 0.768E-01
DAV: 2 -0.214643866037E+03 -0.13048E-01 -0.17541E-01 153 0.151E+00 0.502E-01
DAV: 3 -0.214644610185E+03 -0.74415E-03 -0.37573E-02 162 0.426E-01 0.529E-01
DAV: 4 -0.214642584597E+03 0.20256E-02 -0.40457E-02 162 0.295E-01 0.271E-01
DAV: 5 -0.214642782889E+03 -0.19829E-03 -0.27014E-03 153 0.208E-01 0.755E-02
DAV: 6 -0.214642805240E+03 -0.22351E-04 -0.67377E-04 189 0.948E-02 0.317E-02
DAV: 7 -0.214642833589E+03 -0.28349E-04 -0.80541E-05 171 0.348E-02 0.190E-02
DAV: 8 -0.214642840304E+03 -0.67157E-05 -0.11725E-05 144 0.156E-02
32 F= -.21464284E+03 E0= -.21465095E+03 d E =-.236485E-01
BRION: g(F)= 0.444E-02 g(S)= 0.000E+00 retain N= 15 mean eig= 9.86
eig: 42.809 42.809 18.417 18.417 6.285 6.285 3.074 3.074 0.867 0.867
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214651439382E+03 -0.86058E-02 -0.11893E+01 144 0.125E+01 0.810E-01
DAV: 2 -0.214666398439E+03 -0.14959E-01 -0.19849E-01 162 0.159E+00 0.529E-01
DAV: 3 -0.214666828038E+03 -0.42960E-03 -0.36464E-02 153 0.431E-01 0.530E-01
DAV: 4 -0.214664979772E+03 0.18483E-02 -0.40815E-02 162 0.311E-01 0.283E-01
DAV: 5 -0.214665152505E+03 -0.17273E-03 -0.27817E-03 144 0.205E-01 0.920E-02
DAV: 6 -0.214665154062E+03 -0.15568E-05 -0.84099E-04 180 0.101E-01 0.404E-02
DAV: 7 -0.214665195467E+03 -0.41405E-04 -0.10224E-04 180 0.389E-02 0.270E-02
DAV: 8 -0.214665199900E+03 -0.44336E-05 -0.13525E-05 144 0.161E-02
33 F= -.21466520E+03 E0= -.21467341E+03 d E =-.223596E-01
BRION: g(F)= 0.431E-02 g(S)= 0.000E+00 retain N= 15 mean eig=11.14
eig: 49.006 49.006 20.161 20.161 7.499 7.499 3.459 3.459 0.925 0.925
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214673651641E+03 -0.84562E-02 -0.45331E+00 144 0.770E+00 0.499E-01
DAV: 2 -0.214679204069E+03 -0.55524E-02 -0.74772E-02 162 0.966E-01 0.342E-01
DAV: 3 -0.214679489263E+03 -0.28519E-03 -0.13695E-02 153 0.279E-01 0.365E-01
DAV: 4 -0.214678385200E+03 0.11041E-02 -0.11890E-02 162 0.204E-01 0.160E-01
DAV: 5 -0.214678693772E+03 -0.30857E-03 -0.12818E-03 144 0.131E-01 0.388E-02
DAV: 6 -0.214678705616E+03 -0.11844E-04 -0.21725E-04 180 0.558E-02 0.183E-02
DAV: 7 -0.214678715505E+03 -0.98890E-05 -0.39222E-05 171 0.244E-02
34 F= -.21467872E+03 E0= -.21468699E+03 d E =-.135156E-01
BRION: g(F)= 0.358E-02 g(S)= 0.000E+00 retain N= 15 mean eig=13.17
eig: 58.497 58.497 28.559 28.559 5.046 5.046 2.950 2.950 1.184 1.184
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214688687812E+03 -0.99822E-02 -0.84582E+00 144 0.104E+01 0.707E-01
DAV: 2 -0.214699775932E+03 -0.11088E-01 -0.14184E-01 162 0.130E+00 0.515E-01
DAV: 3 -0.214698309362E+03 0.14666E-02 -0.22824E-02 162 0.408E-01 0.431E-01
DAV: 4 -0.214697494344E+03 0.81502E-03 -0.18283E-02 144 0.274E-01 0.224E-01
DAV: 5 -0.214697558912E+03 -0.64568E-04 -0.25459E-03 144 0.180E-01 0.384E-02
DAV: 6 -0.214697621075E+03 -0.62163E-04 -0.39297E-04 171 0.787E-02 0.273E-02
DAV: 7 -0.214697628300E+03 -0.72253E-05 -0.63369E-05 171 0.299E-02
35 F= -.21469763E+03 E0= -.21470593E+03 d E =-.189128E-01
BRION: g(F)= 0.356E-02 g(S)= 0.000E+00 retain N= 15 mean eig=14.22
eig: 63.405 63.405 31.180 31.180 5.284 5.284 3.084 3.084 1.264 1.264
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214704611316E+03 -0.69902E-02 -0.71852E+00 144 0.957E+00 0.632E-01
DAV: 2 -0.214713304774E+03 -0.86935E-02 -0.11562E-01 153 0.118E+00 0.427E-01
DAV: 3 -0.214713804281E+03 -0.49951E-03 -0.26793E-02 162 0.349E-01 0.454E-01
DAV: 4 -0.214712141545E+03 0.16627E-02 -0.25568E-02 153 0.245E-01 0.213E-01
DAV: 5 -0.214712493322E+03 -0.35178E-03 -0.20171E-03 144 0.168E-01 0.531E-02
DAV: 6 -0.214712513405E+03 -0.20083E-04 -0.40292E-04 189 0.735E-02 0.251E-02
DAV: 7 -0.214712530334E+03 -0.16929E-04 -0.60637E-05 162 0.301E-02 0.156E-02
DAV: 8 -0.214712538225E+03 -0.78903E-05 -0.90927E-06 144 0.139E-02
36 F= -.21471254E+03 E0= -.21472090E+03 d E =-.149099E-01
BRION: g(F)= 0.321E-02 g(S)= 0.000E+00 retain N= 15 mean eig=14.35
eig: 63.259 63.259 32.677 32.677 4.253 4.253 3.295 3.295 1.642 1.642
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214721369728E+03 -0.88394E-02 -0.52042E+00 144 0.798E+00 0.570E-01
DAV: 2 -0.214728638237E+03 -0.72685E-02 -0.91789E-02 162 0.982E-01 0.461E-01
DAV: 3 -0.214726423158E+03 0.22151E-02 -0.12932E-02 153 0.342E-01 0.319E-01
DAV: 4 -0.214726211475E+03 0.21168E-03 -0.70827E-03 144 0.210E-01 0.156E-01
DAV: 5 -0.214726322704E+03 -0.11123E-03 -0.16784E-03 144 0.127E-01 0.569E-02
DAV: 6 -0.214726338614E+03 -0.15910E-04 -0.41918E-04 144 0.658E-02 0.383E-02
DAV: 7 -0.214726341348E+03 -0.27336E-05 -0.67490E-05 171 0.260E-02
37 F= -.21472634E+03 E0= -.21473473E+03 d E =-.138031E-01
BRION: g(F)= 0.253E-02 g(S)= 0.000E+00 retain N= 15 mean eig=17.66
eig: 77.833 77.833 39.266 39.266 8.656 8.656 2.854 2.854 1.230 1.230
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214735338634E+03 -0.90000E-02 -0.52865E+00 144 0.793E+00 0.589E-01
DAV: 2 -0.214743416061E+03 -0.80774E-02 -0.10498E-01 171 0.976E-01 0.498E-01
DAV: 3 -0.214740107325E+03 0.33087E-02 -0.13464E-02 153 0.353E-01 0.305E-01
DAV: 4 -0.214740079198E+03 0.28126E-04 -0.61965E-03 144 0.205E-01 0.145E-01
DAV: 5 -0.214740233167E+03 -0.15397E-03 -0.17706E-03 144 0.118E-01 0.737E-02
DAV: 6 -0.214740249190E+03 -0.16023E-04 -0.78255E-04 144 0.719E-02 0.618E-02
DAV: 7 -0.214740230051E+03 0.19140E-04 -0.23299E-04 153 0.360E-02 0.215E-02
DAV: 8 -0.214740244717E+03 -0.14666E-04 -0.29899E-05 135 0.148E-02 0.431E-03
DAV: 9 -0.214740253951E+03 -0.92342E-05 -0.27779E-06 126 0.626E-03
38 F= -.21474025E+03 E0= -.21474861E+03 d E =-.139126E-01
BRION: g(F)= 0.265E-02 g(S)= 0.000E+00 retain N= 15 mean eig=16.84
eig: 79.395 79.395 33.672 33.672 6.633 6.633 2.774 2.774 1.340 1.340
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214746917174E+03 -0.66725E-02 -0.42820E+00 144 0.726E+00 0.510E-01
DAV: 2 -0.214752747315E+03 -0.58301E-02 -0.74269E-02 153 0.885E-01 0.433E-01
DAV: 3 -0.214751584447E+03 0.11629E-02 -0.23463E-02 144 0.310E-01 0.349E-01
DAV: 4 -0.214750920524E+03 0.66392E-03 -0.12575E-02 144 0.197E-01 0.144E-01
DAV: 5 -0.214751136067E+03 -0.21554E-03 -0.13492E-03 144 0.115E-01 0.302E-02
DAV: 6 -0.214751152148E+03 -0.16081E-04 -0.18745E-04 171 0.523E-02 0.214E-02
DAV: 7 -0.214751158848E+03 -0.67001E-05 -0.28581E-05 162 0.193E-02
39 F= -.21475116E+03 E0= -.21475956E+03 d E =-.109049E-01
BRION: g(F)= 0.205E-02 g(S)= 0.000E+00 retain N= 15 mean eig=18.25
eig: 84.396 84.396 32.571 32.571 12.341 12.341 2.796 2.796 1.928 1.928
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214753756723E+03 -0.26046E-02 -0.92050E+00 144 0.108E+01 0.731E-01
DAV: 2 -0.214765337613E+03 -0.11581E-01 -0.15272E-01 162 0.134E+00 0.507E-01
DAV: 3 -0.214766132322E+03 -0.79471E-03 -0.53911E-02 144 0.405E-01 0.555E-01
DAV: 4 -0.214763325482E+03 0.28068E-02 -0.43101E-02 144 0.280E-01 0.239E-01
DAV: 5 -0.214763885749E+03 -0.56027E-03 -0.27408E-03 144 0.180E-01 0.507E-02
DAV: 6 -0.214763920179E+03 -0.34430E-04 -0.43872E-04 180 0.790E-02 0.289E-02
DAV: 7 -0.214763936165E+03 -0.15986E-04 -0.81117E-05 180 0.333E-02 0.175E-02
DAV: 8 -0.214763943405E+03 -0.72398E-05 -0.14215E-05 144 0.173E-02
40 F= -.21476394E+03 E0= -.21477245E+03 d E =-.127846E-01
BRION: g(F)= 0.452E-02 g(S)= 0.000E+00 retain N= 15 mean eig=17.51
eig: 79.003 79.003 32.610 32.610 12.488 12.488 2.549 2.549 1.703 1.703
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214766771232E+03 -0.28351E-02 -0.25852E-01 144 0.186E+00 0.148E-01
DAV: 2 -0.214767507176E+03 -0.73594E-03 -0.79844E-03 171 0.263E-01 0.226E-01
DAV: 3 -0.214766816029E+03 0.69115E-03 -0.22198E-03 162 0.119E-01 0.724E-02
DAV: 4 -0.214766966061E+03 -0.15003E-03 -0.28622E-04 171 0.556E-02 0.296E-02
DAV: 5 -0.214766987655E+03 -0.21594E-04 -0.53185E-05 180 0.256E-02 0.986E-03
DAV: 6 -0.214766992876E+03 -0.52213E-05 -0.70946E-06 126 0.933E-03
41 F= -.21476699E+03 E0= -.21477547E+03 d E =-.304947E-02
BRION: g(F)= 0.203E-02 g(S)= 0.000E+00 retain N= 15 mean eig=16.89
eig: 73.501 73.501 35.959 35.959 11.172 11.172 2.127 2.127 0.790 1.407
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214772870000E+03 -0.58823E-02 -0.29570E+00 144 0.598E+00 0.436E-01
DAV: 2 -0.214777531600E+03 -0.46616E-02 -0.60111E-02 153 0.743E-01 0.430E-01
DAV: 3 -0.214775676487E+03 0.18551E-02 -0.18052E-02 153 0.269E-01 0.275E-01
DAV: 4 -0.214775522895E+03 0.15359E-03 -0.62720E-03 144 0.152E-01 0.103E-01
DAV: 5 -0.214775674842E+03 -0.15195E-03 -0.74900E-04 144 0.839E-02 0.256E-02
DAV: 6 -0.214775683566E+03 -0.87240E-05 -0.11532E-04 180 0.372E-02 0.179E-02
DAV: 7 -0.214775687573E+03 -0.40070E-05 -0.14336E-05 117 0.134E-02
42 F= -.21477569E+03 E0= -.21478413E+03 d E =-.869470E-02
BRION: g(F)= 0.165E-02 g(S)= 0.000E+00 retain N= 15 mean eig=16.94
eig: 72.359 72.359 36.235 36.235 13.012 13.012 2.012 2.012 1.280 1.280
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214780891946E+03 -0.52084E-02 -0.27199E+00 144 0.577E+00 0.417E-01
DAV: 2 -0.214785174321E+03 -0.42824E-02 -0.56521E-02 162 0.715E-01 0.427E-01
DAV: 3 -0.214783375534E+03 0.17988E-02 -0.18870E-02 153 0.250E-01 0.268E-01
DAV: 4 -0.214783263665E+03 0.11187E-03 -0.60249E-03 144 0.149E-01 0.962E-02
DAV: 5 -0.214783405733E+03 -0.14207E-03 -0.65085E-04 144 0.774E-02 0.218E-02
DAV: 6 -0.214783415080E+03 -0.93467E-05 -0.77760E-05 180 0.321E-02
43 F= -.21478342E+03 E0= -.21479188E+03 d E =-.772751E-02
BRION: g(F)= 0.158E-02 g(S)= 0.000E+00 retain N= 15 mean eig=16.59
eig: 66.871 66.871 36.706 36.706 15.015 15.015 2.201 2.201 1.049 1.312
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214786137494E+03 -0.27318E-02 -0.54470E+00 144 0.841E+00 0.555E-01
DAV: 2 -0.214792817209E+03 -0.66797E-02 -0.90083E-02 153 0.105E+00 0.380E-01
DAV: 3 -0.214793600103E+03 -0.78289E-03 -0.31912E-02 153 0.305E-01 0.439E-01
DAV: 4 -0.214791769146E+03 0.18310E-02 -0.26256E-02 144 0.209E-01 0.184E-01
DAV: 5 -0.214792197744E+03 -0.42860E-03 -0.17355E-03 144 0.137E-01 0.368E-02
DAV: 6 -0.214792218126E+03 -0.20383E-04 -0.24526E-04 180 0.581E-02 0.206E-02
DAV: 7 -0.214792225709E+03 -0.75830E-05 -0.42691E-05 171 0.242E-02
44 F= -.21479223E+03 E0= -.21480076E+03 d E =-.881063E-02
BRION: g(F)= 0.200E-02 g(S)= 0.000E+00 retain N= 15 mean eig=16.62
eig: 65.409 65.409 38.995 38.995 13.726 13.726 2.436 2.436 1.244 1.244
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214796217860E+03 -0.39997E-02 -0.15679E+00 144 0.446E+00 0.307E-01
DAV: 2 -0.214798421121E+03 -0.22033E-02 -0.29316E-02 162 0.550E-01 0.293E-01
DAV: 3 -0.214797890248E+03 0.53087E-03 -0.12696E-02 153 0.181E-01 0.227E-01
DAV: 4 -0.214797663151E+03 0.22710E-03 -0.45229E-03 144 0.117E-01 0.723E-02
DAV: 5 -0.214797795624E+03 -0.13247E-03 -0.38955E-04 144 0.642E-02 0.165E-02
DAV: 6 -0.214797800486E+03 -0.48620E-05 -0.43477E-05 180 0.260E-02
45 F= -.21479780E+03 E0= -.21480637E+03 d E =-.557478E-02
BRION: g(F)= 0.147E-02 g(S)= 0.000E+00 retain N= 15 mean eig=18.88
eig: 73.287 73.287 45.226 45.226 17.038 17.038 2.467 2.467 0.906 0.906
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214801697369E+03 -0.39017E-02 -0.12308E+00 144 0.402E+00 0.269E-01
DAV: 2 -0.214803448536E+03 -0.17512E-02 -0.23057E-02 180 0.507E-01 0.251E-01
DAV: 3 -0.214803116285E+03 0.33225E-03 -0.10178E-02 162 0.159E-01 0.206E-01
DAV: 4 -0.214802910492E+03 0.20579E-03 -0.37001E-03 144 0.104E-01 0.634E-02
DAV: 5 -0.214803027411E+03 -0.11692E-03 -0.30659E-04 144 0.584E-02 0.146E-02
DAV: 6 -0.214803030737E+03 -0.33255E-05 -0.35020E-05 171 0.233E-02
46 F= -.21480303E+03 E0= -.21481159E+03 d E =-.523025E-02
BRION: g(F)= 0.128E-02 g(S)= 0.000E+00 retain N= 15 mean eig=16.68
eig: 59.433 59.433 42.521 42.521 16.864 16.864 2.523 2.523 0.947 0.947
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214806417585E+03 -0.33902E-02 -0.14757E+00 144 0.440E+00 0.293E-01
DAV: 2 -0.214808247161E+03 -0.18296E-02 -0.25108E-02 171 0.549E-01 0.227E-01
DAV: 3 -0.214808371400E+03 -0.12424E-03 -0.12411E-02 162 0.165E-01 0.255E-01
DAV: 4 -0.214807812852E+03 0.55855E-03 -0.69397E-03 153 0.119E-01 0.784E-02
DAV: 5 -0.214807997347E+03 -0.18450E-03 -0.44501E-04 153 0.701E-02 0.183E-02
DAV: 6 -0.214807999694E+03 -0.23473E-05 -0.50426E-05 180 0.276E-02
47 F= -.21480800E+03 E0= -.21481658E+03 d E =-.496896E-02
BRION: g(F)= 0.126E-02 g(S)= 0.000E+00 retain N= 15 mean eig=18.22
eig: 66.741 66.741 43.023 43.023 19.859 19.859 2.883 2.883 1.019 1.019
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214811716908E+03 -0.37196E-02 -0.49671E+00 144 0.797E+00 0.548E-01
DAV: 2 -0.214818172545E+03 -0.64556E-02 -0.88208E-02 171 0.984E-01 0.453E-01
DAV: 3 -0.214817826377E+03 0.34617E-03 -0.44054E-02 153 0.301E-01 0.438E-01
DAV: 4 -0.214816284556E+03 0.15418E-02 -0.17866E-02 144 0.210E-01 0.144E-01
DAV: 5 -0.214816730786E+03 -0.44623E-03 -0.14326E-03 162 0.125E-01 0.291E-02
DAV: 6 -0.214816739928E+03 -0.91415E-05 -0.16113E-04 171 0.502E-02 0.185E-02
DAV: 7 -0.214816744824E+03 -0.48963E-05 -0.28767E-05 171 0.202E-02
48 F= -.21481674E+03 E0= -.21482534E+03 d E =-.874513E-02
BRION: g(F)= 0.125E-02 g(S)= 0.000E+00 retain N= 15 mean eig=18.30
eig: 72.084 72.084 41.487 41.487 17.075 17.075 2.611 2.611 1.017 1.017
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214820559283E+03 -0.38194E-02 -0.17745E+00 144 0.481E+00 0.327E-01
DAV: 2 -0.214822786999E+03 -0.22277E-02 -0.30711E-02 171 0.593E-01 0.273E-01
DAV: 3 -0.214822721652E+03 0.65347E-04 -0.16599E-02 162 0.180E-01 0.275E-01
DAV: 4 -0.214822148980E+03 0.57267E-03 -0.69838E-03 144 0.130E-01 0.777E-02
DAV: 5 -0.214822352280E+03 -0.20330E-03 -0.47886E-04 144 0.741E-02 0.188E-02
DAV: 6 -0.214822354977E+03 -0.26976E-05 -0.53832E-05 180 0.287E-02
49 F= -.21482235E+03 E0= -.21483096E+03 d E =-.561015E-02
BRION: g(F)= 0.110E-02 g(S)= 0.000E+00 retain N= 15 mean eig=18.88
eig: 78.324 78.324 41.430 41.430 15.636 15.636 2.163 2.163 1.007 1.007
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214825717786E+03 -0.33655E-02 -0.15741E+00 144 0.456E+00 0.306E-01
DAV: 2 -0.214827563875E+03 -0.18461E-02 -0.25722E-02 189 0.568E-01 0.224E-01
DAV: 3 -0.214827834562E+03 -0.27069E-03 -0.12817E-02 153 0.165E-01 0.273E-01
DAV: 4 -0.214827138215E+03 0.69635E-03 -0.80599E-03 153 0.125E-01 0.819E-02
DAV: 5 -0.214827354154E+03 -0.21594E-03 -0.48834E-04 153 0.736E-02 0.191E-02
DAV: 6 -0.214827355783E+03 -0.16288E-05 -0.55847E-05 180 0.290E-02
50 F= -.21482736E+03 E0= -.21483597E+03 d E =-.500081E-02
BRION: g(F)= 0.113E-02 g(S)= 0.000E+00 retain N= 15 mean eig=17.76
eig: 74.187 74.187 45.853 45.853 7.226 7.226 1.113 1.113 1.930 1.930
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214830896594E+03 -0.35424E-02 -0.43279E+00 144 0.760E+00 0.506E-01
DAV: 2 -0.214836102505E+03 -0.52059E-02 -0.70229E-02 180 0.950E-01 0.358E-01
DAV: 3 -0.214836905068E+03 -0.80256E-03 -0.31532E-02 162 0.269E-01 0.435E-01
DAV: 4 -0.214835017552E+03 0.18875E-02 -0.19684E-02 153 0.197E-01 0.140E-01
DAV: 5 -0.214835511932E+03 -0.49438E-03 -0.12484E-03 153 0.118E-01 0.287E-02
DAV: 6 -0.214835517360E+03 -0.54279E-05 -0.14407E-04 180 0.461E-02 0.164E-02
DAV: 7 -0.214835520529E+03 -0.31692E-05 -0.23020E-05 144 0.197E-02
51 F= -.21483552E+03 E0= -.21484414E+03 d E =-.816475E-02
BRION: g(F)= 0.970E-03 g(S)= 0.000E+00 retain N= 15 mean eig=17.85
eig: 68.882 68.882 48.357 48.357 9.658 9.658 3.015 3.015 1.018 1.018
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214838692766E+03 -0.31754E-02 -0.27457E+00 144 0.602E+00 0.404E-01
DAV: 2 -0.214841844528E+03 -0.31518E-02 -0.43701E-02 189 0.747E-01 0.282E-01
DAV: 3 -0.214842382833E+03 -0.53831E-03 -0.19178E-02 153 0.210E-01 0.348E-01
DAV: 4 -0.214841187508E+03 0.11953E-02 -0.13946E-02 153 0.160E-01 0.117E-01
DAV: 5 -0.214841510694E+03 -0.32319E-03 -0.83481E-04 153 0.952E-02 0.246E-02
DAV: 6 -0.214841514646E+03 -0.39515E-05 -0.10038E-04 180 0.379E-02 0.133E-02
DAV: 7 -0.214841518614E+03 -0.39680E-05 -0.15750E-05 135 0.161E-02
52 F= -.21484152E+03 E0= -.21485015E+03 d E =-.599808E-02
BRION: g(F)= 0.104E-02 g(S)= 0.000E+00 retain N= 15 mean eig=16.96
eig: 64.274 64.274 43.833 43.833 11.948 11.948 2.970 2.970 1.038 1.038
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214844908887E+03 -0.33942E-02 -0.24758E+00 144 0.574E+00 0.386E-01
DAV: 2 -0.214847682003E+03 -0.27731E-02 -0.38564E-02 180 0.711E-01 0.265E-01
DAV: 3 -0.214848196699E+03 -0.51470E-03 -0.16287E-02 153 0.197E-01 0.329E-01
DAV: 4 -0.214847126065E+03 0.10706E-02 -0.13232E-02 153 0.152E-01 0.112E-01
DAV: 5 -0.214847406875E+03 -0.28081E-03 -0.74537E-04 153 0.895E-02 0.228E-02
DAV: 6 -0.214847411063E+03 -0.41876E-05 -0.86662E-05 180 0.352E-02
53 F= -.21484741E+03 E0= -.21485607E+03 d E =-.589245E-02
BRION: g(F)= 0.101E-02 g(S)= 0.000E+00 retain N= 15 mean eig=16.91
eig: 67.456 67.456 39.677 39.677 13.139 13.139 2.692 2.692 0.996 0.996
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214850625784E+03 -0.32189E-02 -0.11536E+00 144 0.392E+00 0.269E-01
DAV: 2 -0.214851844953E+03 -0.12192E-02 -0.17312E-02 162 0.480E-01 0.183E-01
DAV: 3 -0.214852172738E+03 -0.32779E-03 -0.85506E-03 153 0.140E-01 0.239E-01
DAV: 4 -0.214851600472E+03 0.57227E-03 -0.70425E-03 153 0.108E-01 0.730E-02
DAV: 5 -0.214851761219E+03 -0.16075E-03 -0.35520E-04 153 0.620E-02 0.157E-02
DAV: 6 -0.214851762274E+03 -0.10555E-05 -0.37546E-05 171 0.240E-02
54 F= -.21485176E+03 E0= -.21486040E+03 d E =-.435121E-02
BRION: g(F)= 0.897E-03 g(S)= 0.000E+00 retain N= 15 mean eig=17.04
eig: 69.363 69.363 36.850 36.850 14.619 14.619 3.072 3.072 1.015 1.015
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214855416103E+03 -0.36549E-02 -0.28756E+00 144 0.614E+00 0.427E-01
DAV: 2 -0.214858529415E+03 -0.31133E-02 -0.43595E-02 180 0.746E-01 0.308E-01
DAV: 3 -0.214859205091E+03 -0.67568E-03 -0.25586E-02 153 0.229E-01 0.388E-01
DAV: 4 -0.214857696574E+03 0.15085E-02 -0.13612E-02 153 0.171E-01 0.103E-01
DAV: 5 -0.214858103645E+03 -0.40707E-03 -0.75564E-04 153 0.965E-02 0.252E-02
DAV: 6 -0.214858101592E+03 0.20536E-05 -0.94943E-05 180 0.385E-02
55 F= -.21485810E+03 E0= -.21486672E+03 d E =-.633932E-02
BRION: g(F)= 0.840E-03 g(S)= 0.000E+00 retain N= 15 mean eig=16.51
eig: 69.992 69.992 34.681 34.681 12.139 12.139 3.283 3.283 1.353 1.353
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214860966346E+03 -0.28627E-02 -0.48449E+00 144 0.799E+00 0.550E-01
DAV: 2 -0.214866141971E+03 -0.51756E-02 -0.71826E-02 162 0.977E-01 0.361E-01
DAV: 3 -0.214867087800E+03 -0.94583E-03 -0.24967E-02 153 0.272E-01 0.427E-01
DAV: 4 -0.214865295648E+03 0.17922E-02 -0.24870E-02 153 0.203E-01 0.172E-01
DAV: 5 -0.214865655446E+03 -0.35980E-03 -0.13041E-03 153 0.124E-01 0.303E-02
DAV: 6 -0.214865672172E+03 -0.16726E-04 -0.17783E-04 171 0.511E-02 0.182E-02
DAV: 7 -0.214865677063E+03 -0.48910E-05 -0.27039E-05 144 0.209E-02
56 F= -.21486568E+03 E0= -.21487429E+03 d E =-.757547E-02
BRION: g(F)= 0.875E-03 g(S)= 0.000E+00 retain N= 15 mean eig=18.49
eig: 71.174 71.174 44.439 44.439 14.409 14.409 3.532 3.532 2.146 2.146
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214868351284E+03 -0.26791E-02 -0.10655E+00 144 0.373E+00 0.262E-01
DAV: 2 -0.214869428934E+03 -0.10776E-02 -0.15566E-02 162 0.451E-01 0.182E-01
DAV: 3 -0.214869770483E+03 -0.34155E-03 -0.92716E-03 162 0.138E-01 0.245E-01
DAV: 4 -0.214869152452E+03 0.61803E-03 -0.63412E-03 162 0.106E-01 0.624E-02
DAV: 5 -0.214869328307E+03 -0.17586E-03 -0.28097E-04 162 0.581E-02 0.155E-02
DAV: 6 -0.214869329157E+03 -0.84985E-06 -0.31782E-05 162 0.219E-02
57 F= -.21486933E+03 E0= -.21487796E+03 d E =-.365209E-02
BRION: g(F)= 0.777E-03 g(S)= 0.000E+00 retain N= 15 mean eig=16.81
eig: 66.352 66.352 39.148 39.148 12.249 12.249 3.309 3.309 2.019 2.019
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214871859080E+03 -0.25308E-02 -0.94055E-01 144 0.352E+00 0.249E-01
DAV: 2 -0.214872795055E+03 -0.93597E-03 -0.13575E-02 162 0.429E-01 0.156E-01
DAV: 3 -0.214872801365E+03 -0.63102E-05 -0.15930E-03 171 0.106E-01 0.110E-01
DAV: 4 -0.214872895444E+03 -0.94079E-04 -0.34061E-03 171 0.831E-02 0.130E-01
DAV: 5 -0.214872720328E+03 0.17512E-03 -0.58310E-04 171 0.586E-02 0.134E-02
DAV: 6 -0.214872766753E+03 -0.46426E-04 -0.53340E-05 171 0.251E-02 0.913E-03
DAV: 7 -0.214872769784E+03 -0.30310E-05 -0.49315E-06 135 0.882E-03
58 F= -.21487277E+03 E0= -.21488138E+03 d E =-.344063E-02
BRION: g(F)= 0.722E-03 g(S)= 0.000E+00 retain N= 15 mean eig=19.05
eig: 73.426 73.426 47.994 47.994 13.317 13.317 3.358 3.358 1.758 1.758
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214874886382E+03 -0.21196E-02 -0.67248E+00 144 0.937E+00 0.663E-01
DAV: 2 -0.214881660346E+03 -0.67740E-02 -0.95377E-02 162 0.113E+00 0.425E-01
DAV: 3 -0.214882611833E+03 -0.95149E-03 -0.26435E-02 153 0.307E-01 0.453E-01
DAV: 4 -0.214880795307E+03 0.18165E-02 -0.35147E-02 153 0.231E-01 0.224E-01
DAV: 5 -0.214880954978E+03 -0.15967E-03 -0.14771E-03 153 0.139E-01 0.354E-02
DAV: 6 -0.214881006319E+03 -0.51340E-04 -0.25245E-04 162 0.595E-02 0.219E-02
DAV: 7 -0.214881013417E+03 -0.70989E-05 -0.39028E-05 162 0.244E-02
59 F= -.21488101E+03 E0= -.21488962E+03 d E =-.824363E-02
BRION: g(F)= 0.651E-03 g(S)= 0.000E+00 retain N= 15 mean eig=19.79
eig: 75.922 75.922 50.556 50.556 12.693 12.693 3.470 3.470 2.594 2.594
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214882968092E+03 -0.19618E-02 -0.47850E-01 144 0.251E+00 0.188E-01
DAV: 2 -0.214883419576E+03 -0.45148E-03 -0.67713E-03 171 0.300E-01 0.117E-01
DAV: 3 -0.214883512934E+03 -0.93358E-04 -0.76188E-04 171 0.877E-02 0.114E-01
DAV: 4 -0.214883422904E+03 0.90030E-04 -0.15787E-03 162 0.637E-02 0.705E-02
DAV: 5 -0.214883421106E+03 0.17978E-05 -0.37159E-04 162 0.353E-02 0.991E-03
DAV: 6 -0.214883430989E+03 -0.98831E-05 -0.17569E-05 144 0.141E-02
60 F= -.21488343E+03 E0= -.21489204E+03 d E =-.241757E-02
BRION: g(F)= 0.548E-03 g(S)= 0.000E+00 retain N= 15 mean eig=19.61
eig: 74.867 74.867 50.995 50.995 12.369 12.369 3.789 3.789 2.243 2.243
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214885313733E+03 -0.18926E-02 -0.28964E+00 144 0.618E+00 0.430E-01
DAV: 2 -0.214888237842E+03 -0.29241E-02 -0.41866E-02 162 0.752E-01 0.272E-01
DAV: 3 -0.214888440378E+03 -0.20254E-03 -0.85066E-03 171 0.192E-01 0.252E-01
DAV: 4 -0.214888135812E+03 0.30457E-03 -0.14635E-02 162 0.141E-01 0.181E-01
DAV: 5 -0.214887993014E+03 0.14280E-03 -0.70391E-04 153 0.932E-02 0.234E-02
DAV: 6 -0.214888056892E+03 -0.63878E-04 -0.14722E-04 171 0.420E-02 0.158E-02
DAV: 7 -0.214888061636E+03 -0.47436E-05 -0.12469E-05 135 0.143E-02
61 F= -.21488806E+03 E0= -.21489668E+03 d E =-.463065E-02
BRION: g(F)= 0.709E-03 g(S)= 0.000E+00 retain N= 15 mean eig=19.71
eig: 78.469 78.469 43.905 43.905 15.038 15.038 4.504 4.504 2.614 2.614
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214888937923E+03 -0.88103E-03 -0.92377E-02 144 0.108E+00 0.873E-02
DAV: 2 -0.214889029363E+03 -0.91440E-04 -0.14491E-03 171 0.129E-01 0.613E-02
DAV: 3 -0.214889072703E+03 -0.43340E-04 -0.41536E-04 162 0.472E-02 0.819E-02
DAV: 4 -0.214889007695E+03 0.65008E-04 -0.20083E-04 162 0.349E-02 0.186E-02
DAV: 5 -0.214889033439E+03 -0.25744E-04 -0.22757E-05 162 0.173E-02 0.608E-03
DAV: 6 -0.214889034575E+03 -0.11360E-05 -0.30822E-06 135 0.670E-03
62 F= -.21488903E+03 E0= -.21489764E+03 d E =-.972940E-03
BRION: g(F)= 0.481E-03 g(S)= 0.000E+00 retain N= 15 mean eig=19.16
eig: 76.835 76.835 42.212 42.212 15.131 15.131 4.268 4.268 2.381 2.381
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214890868624E+03 -0.18352E-02 -0.18885E+00 144 0.497E+00 0.351E-01
DAV: 2 -0.214892721805E+03 -0.18532E-02 -0.26954E-02 162 0.599E-01 0.230E-01
DAV: 3 -0.214893187670E+03 -0.46587E-03 -0.11093E-02 153 0.169E-01 0.284E-01
DAV: 4 -0.214892389727E+03 0.79794E-03 -0.11437E-02 153 0.130E-01 0.106E-01
DAV: 5 -0.214892576603E+03 -0.18688E-03 -0.39362E-04 153 0.754E-02 0.198E-02
DAV: 6 -0.214892581118E+03 -0.45153E-05 -0.64146E-05 162 0.306E-02
63 F= -.21489258E+03 E0= -.21490119E+03 d E =-.354654E-02
BRION: g(F)= 0.672E-03 g(S)= 0.000E+00 retain N= 15 mean eig=19.44
eig: 78.969 78.969 44.047 44.047 13.311 13.311 4.122 4.122 2.159 2.159
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214894388524E+03 -0.18119E-02 -0.61024E-01 144 0.280E+00 0.217E-01
DAV: 2 -0.214894945935E+03 -0.55741E-03 -0.84973E-03 162 0.332E-01 0.135E-01
DAV: 3 -0.214895062941E+03 -0.11701E-03 -0.75097E-04 162 0.980E-02 0.130E-01
DAV: 4 -0.214894944997E+03 0.11794E-03 -0.18391E-03 162 0.741E-02 0.812E-02
DAV: 5 -0.214894940343E+03 0.46538E-05 -0.49350E-04 162 0.415E-02 0.113E-02
DAV: 6 -0.214894951413E+03 -0.11070E-04 -0.25518E-05 144 0.175E-02 0.614E-03
DAV: 7 -0.214894953522E+03 -0.21086E-05 -0.28478E-06 135 0.711E-03
64 F= -.21489495E+03 E0= -.21490355E+03 d E =-.237240E-02
BRION: g(F)= 0.455E-03 g(S)= 0.000E+00 retain N= 15 mean eig=22.63
eig: 88.698 88.698 57.133 57.133 14.544 14.544 4.545 4.545 1.849 1.849
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214895940119E+03 -0.98871E-03 -0.40775E-01 144 0.236E+00 0.177E-01
DAV: 2 -0.214896357113E+03 -0.41699E-03 -0.65133E-03 162 0.290E-01 0.116E-01
DAV: 3 -0.214896517158E+03 -0.16005E-03 -0.10206E-03 162 0.963E-02 0.151E-01
DAV: 4 -0.214896276901E+03 0.24026E-03 -0.58803E-04 162 0.693E-02 0.453E-02
DAV: 5 -0.214896356516E+03 -0.79615E-04 -0.10359E-04 171 0.351E-02 0.113E-02
DAV: 6 -0.214896356225E+03 0.29101E-06 -0.13040E-05 144 0.141E-02
65 F= -.21489636E+03 E0= -.21490494E+03 d E =-.140270E-02
BRION: g(F)= 0.928E-03 g(S)= 0.000E+00 retain N= 15 mean eig=19.91
eig: 91.484 91.484 40.289 40.289 9.189 9.189 3.982 3.982 1.779 1.779
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214897585022E+03 -0.12285E-02 -0.13100E+00 144 0.415E+00 0.284E-01
DAV: 2 -0.214898908491E+03 -0.13235E-02 -0.19586E-02 162 0.510E-01 0.180E-01
DAV: 3 -0.214899001907E+03 -0.93415E-04 -0.40688E-03 162 0.128E-01 0.171E-01
DAV: 4 -0.214898860307E+03 0.14160E-03 -0.60094E-03 171 0.972E-02 0.123E-01
DAV: 5 -0.214898813794E+03 0.46513E-04 -0.29187E-04 144 0.642E-02 0.164E-02
DAV: 6 -0.214898844846E+03 -0.31052E-04 -0.66991E-05 180 0.289E-02 0.104E-02
DAV: 7 -0.214898846912E+03 -0.20659E-05 -0.48957E-06 126 0.950E-03
66 F= -.21489885E+03 E0= -.21490744E+03 d E =-.249069E-02
BRION: g(F)= 0.405E-03 g(S)= 0.000E+00 retain N= 15 mean eig=19.55
eig: 88.399 88.399 39.631 39.631 10.201 10.201 3.511 3.511 1.881 1.881
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214899522907E+03 -0.67806E-03 -0.83336E-02 144 0.105E+00 0.807E-02
DAV: 2 -0.214899596533E+03 -0.73625E-04 -0.12040E-03 180 0.124E-01 0.493E-02
DAV: 3 -0.214899608102E+03 -0.11569E-04 -0.78176E-05 162 0.342E-02 0.368E-02
DAV: 4 -0.214899613569E+03 -0.54674E-05 -0.13984E-04 153 0.262E-02 0.389E-02
DAV: 5 -0.214899600941E+03 0.12628E-04 -0.51575E-05 126 0.166E-02 0.472E-03
DAV: 6 -0.214899605268E+03 -0.43266E-05 -0.60977E-06 126 0.896E-03
67 F= -.21489961E+03 E0= -.21490819E+03 d E =-.758355E-03
BRION: g(F)= 0.403E-03 g(S)= 0.000E+00 retain N= 15 mean eig=19.34
eig: 83.561 83.561 45.306 45.306 7.513 7.513 4.280 4.280 1.779 1.779
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214900633377E+03 -0.10324E-02 -0.39530E-01 144 0.229E+00 0.158E-01
DAV: 2 -0.214901023470E+03 -0.39009E-03 -0.58679E-03 153 0.282E-01 0.986E-02
DAV: 3 -0.214901005314E+03 0.18156E-04 -0.26057E-04 171 0.676E-02 0.451E-02
DAV: 4 -0.214901059441E+03 -0.54127E-04 -0.31578E-04 162 0.425E-02 0.601E-02
DAV: 5 -0.214901010847E+03 0.48594E-04 -0.21959E-04 162 0.267E-02 0.920E-03
DAV: 6 -0.214901025008E+03 -0.14161E-04 -0.10913E-05 108 0.121E-02 0.500E-03
DAV: 7 -0.214901026077E+03 -0.10687E-05 -0.21825E-06 126 0.610E-03
68 F= -.21490103E+03 E0= -.21490961E+03 d E =-.142081E-02
BRION: g(F)= 0.356E-03 g(S)= 0.000E+00 retain N= 15 mean eig=19.41
eig: 80.088 80.088 45.857 45.857 10.224 10.224 4.649 4.649 1.656 1.656
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214900967164E+03 0.57844E-04 -0.24099E-01 144 0.182E+00 0.122E-01
DAV: 2 -0.214901178442E+03 -0.21128E-03 -0.36673E-03 162 0.219E-01 0.818E-02
DAV: 3 -0.214901236959E+03 -0.58517E-04 -0.40226E-04 153 0.660E-02 0.103E-01
DAV: 4 -0.214901130495E+03 0.10646E-03 -0.25076E-04 153 0.477E-02 0.352E-02
DAV: 5 -0.214901167487E+03 -0.36991E-04 -0.58253E-05 171 0.263E-02 0.864E-03
DAV: 6 -0.214901167665E+03 -0.17846E-06 -0.81566E-06 126 0.118E-02
69 F= -.21490117E+03 E0= -.21490976E+03 d E =-.141588E-03
BRION: g(F)= 0.816E-03 g(S)= 0.000E+00 retain N= 15 mean eig=19.96
eig: 83.597 83.597 46.183 46.183 12.356 12.356 3.416 3.416 0.855 1.361
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214902085635E+03 -0.91815E-03 -0.29936E+00 144 0.629E+00 0.440E-01
DAV: 2 -0.214905267058E+03 -0.31814E-02 -0.44933E-02 180 0.776E-01 0.274E-01
DAV: 3 -0.214905054504E+03 0.21255E-03 -0.20671E-03 180 0.190E-01 0.147E-01
DAV: 4 -0.214905753308E+03 -0.69880E-03 -0.11560E-02 153 0.141E-01 0.261E-01
DAV: 5 -0.214904898841E+03 0.85447E-03 -0.58813E-03 153 0.982E-02 0.250E-02
DAV: 6 -0.214905101799E+03 -0.20296E-03 -0.15085E-04 162 0.435E-02 0.168E-02
DAV: 7 -0.214905111183E+03 -0.93837E-05 -0.10965E-05 126 0.141E-02
70 F= -.21490511E+03 E0= -.21491372E+03 d E =-.394352E-02
BRION: g(F)= 0.389E-03 g(S)= 0.000E+00 retain N= 15 mean eig=20.20
eig: 87.485 87.485 40.203 40.203 14.676 14.676 3.938 3.938 1.988 1.988
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214906293279E+03 -0.11915E-02 -0.14482E+00 144 0.439E+00 0.313E-01
DAV: 2 -0.214907830502E+03 -0.15372E-02 -0.21786E-02 162 0.538E-01 0.194E-01
DAV: 3 -0.214907734137E+03 0.96365E-04 -0.89322E-04 153 0.127E-01 0.854E-02
DAV: 4 -0.214907862860E+03 -0.12872E-03 -0.41350E-04 162 0.722E-02 0.807E-02
DAV: 5 -0.214907781218E+03 0.81642E-04 -0.13423E-04 162 0.424E-02 0.205E-02
DAV: 6 -0.214907802361E+03 -0.21144E-04 -0.37320E-05 162 0.228E-02 0.854E-03
DAV: 7 -0.214907804033E+03 -0.16716E-05 -0.38465E-06 126 0.877E-03
71 F= -.21490780E+03 E0= -.21491641E+03 d E =-.269285E-02
BRION: g(F)= 0.466E-03 g(S)= 0.000E+00 retain N= 15 mean eig=17.53
eig: 78.971 78.971 29.961 29.961 14.008 14.008 3.907 3.907 1.665 1.665
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214907551712E+03 0.25065E-03 -0.19101E-01 144 0.163E+00 0.106E-01
DAV: 2 -0.214907712990E+03 -0.16128E-03 -0.27404E-03 180 0.194E-01 0.666E-02
DAV: 3 -0.214907701835E+03 0.11155E-04 -0.15885E-04 180 0.489E-02 0.297E-02
DAV: 4 -0.214907717686E+03 -0.15851E-04 -0.52859E-05 153 0.271E-02 0.269E-02
DAV: 5 -0.214907709415E+03 0.82711E-05 -0.18153E-05 117 0.148E-02
72 F= -.21490771E+03 E0= -.21491631E+03 d E =0.946176E-04
BRION: g(F)= 0.330E-03 g(S)= 0.000E+00 retain N= 15 mean eig=18.81
eig: 89.536 89.536 30.891 30.891 12.330 12.330 3.603 3.079 3.079 1.326
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214906976057E+03 0.74163E-03 -0.11684E-01 144 0.124E+00 0.863E-02
DAV: 2 -0.214907088288E+03 -0.11223E-03 -0.16988E-03 180 0.152E-01 0.571E-02
DAV: 3 -0.214907121516E+03 -0.33228E-04 -0.30045E-04 162 0.456E-02 0.725E-02
DAV: 4 -0.214907071604E+03 0.49912E-04 -0.24987E-04 162 0.351E-02 0.250E-02
DAV: 5 -0.214907087292E+03 -0.15688E-04 -0.26551E-05 153 0.186E-02 0.519E-03
DAV: 6 -0.214907087838E+03 -0.54642E-06 -0.25983E-06 135 0.665E-03
73 F= -.21490709E+03 E0= -.21491568E+03 d E =0.621577E-03
BRION: g(F)= 0.463E-03 g(S)= 0.000E+00 retain N= 15 mean eig=16.78
eig: 84.929 84.929 24.706 24.706 8.524 8.524 2.375 2.375 2.245 2.245
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214907415635E+03 -0.32834E-03 -0.25776E-02 153 0.584E-01 0.417E-02
DAV: 2 -0.214907439216E+03 -0.23581E-04 -0.36643E-04 162 0.708E-02 0.276E-02
DAV: 3 -0.214907448628E+03 -0.94122E-05 -0.40154E-05 153 0.229E-02
74 F= -.21490745E+03 E0= -.21491603E+03 d E =-.360790E-03
BRION: g(F)= 0.411E-03 g(S)= 0.000E+00 retain N= 15 mean eig=14.41
eig: 72.089 72.089 25.287 25.287 4.673 4.673 2.158 2.158 0.938 1.407
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214908484512E+03 -0.10453E-02 -0.68539E-01 144 0.300E+00 0.220E-01
DAV: 2 -0.214909142475E+03 -0.65796E-03 -0.10002E-02 180 0.365E-01 0.138E-01
DAV: 3 -0.214909199379E+03 -0.56904E-04 -0.59498E-04 153 0.989E-02 0.115E-01
DAV: 4 -0.214909178712E+03 0.20667E-04 -0.17585E-03 162 0.740E-02 0.999E-02
DAV: 5 -0.214909110577E+03 0.68135E-04 -0.71161E-04 153 0.449E-02 0.109E-02
DAV: 6 -0.214909134884E+03 -0.24306E-04 -0.28655E-05 162 0.192E-02 0.732E-03
DAV: 7 -0.214909136411E+03 -0.15277E-05 -0.20267E-06 126 0.621E-03
75 F= -.21490914E+03 E0= -.21491773E+03 d E =-.168778E-02
BRION: g(F)= 0.326E-03 g(S)= 0.000E+00 retain N= 15 mean eig=12.11
eig: 55.660 55.660 22.294 22.294 5.238 5.238 3.061 2.931 2.931 1.479
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214909919009E+03 -0.78413E-03 -0.28461E-01 144 0.193E+00 0.140E-01
DAV: 2 -0.214910173602E+03 -0.25459E-03 -0.39359E-03 162 0.230E-01 0.909E-02
DAV: 3 -0.214910256671E+03 -0.83069E-04 -0.33398E-04 153 0.705E-02 0.109E-01
DAV: 4 -0.214910138259E+03 0.11841E-03 -0.22771E-04 153 0.525E-02 0.412E-02
DAV: 5 -0.214910168275E+03 -0.30017E-04 -0.53396E-05 144 0.276E-02 0.721E-03
DAV: 6 -0.214910169773E+03 -0.14973E-05 -0.55368E-06 126 0.948E-03
76 F= -.21491017E+03 E0= -.21491876E+03 d E =-.103336E-02
BRION: g(F)= 0.332E-03 g(S)= 0.000E+00 retain N= 15 mean eig=11.73
eig: 56.197 56.197 19.554 19.554 5.248 5.248 4.469 2.251 2.251 1.014
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214910904721E+03 -0.73645E-03 -0.13552E-01 144 0.136E+00 0.998E-02
DAV: 2 -0.214911057955E+03 -0.15323E-03 -0.21102E-03 162 0.166E-01 0.687E-02
DAV: 3 -0.214911113131E+03 -0.55176E-04 -0.20838E-04 162 0.522E-02 0.922E-02
DAV: 4 -0.214911027915E+03 0.85216E-04 -0.11100E-04 144 0.393E-02 0.221E-02
DAV: 5 -0.214911057746E+03 -0.29831E-04 -0.30364E-05 153 0.208E-02 0.582E-03
DAV: 6 -0.214911057793E+03 -0.46363E-07 -0.27098E-06 126 0.687E-03
77 F= -.21491106E+03 E0= -.21491963E+03 d E =-.888020E-03
BRION: g(F)= 0.315E-03 g(S)= 0.000E+00 retain N= 15 mean eig=12.45
eig: 61.302 61.302 20.217 20.217 5.611 5.611 2.385 2.038 2.038 1.302
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214911561968E+03 -0.50422E-03 -0.14881E-01 144 0.145E+00 0.101E-01
DAV: 2 -0.214911744746E+03 -0.18278E-03 -0.24537E-03 162 0.181E-01 0.686E-02
DAV: 3 -0.214911796794E+03 -0.52048E-04 -0.21366E-04 162 0.522E-02 0.900E-02
DAV: 4 -0.214911717707E+03 0.79086E-04 -0.10675E-04 153 0.394E-02 0.251E-02
DAV: 5 -0.214911745396E+03 -0.27689E-04 -0.31351E-05 171 0.204E-02 0.583E-03
DAV: 6 -0.214911745453E+03 -0.56483E-07 -0.33290E-06 117 0.755E-03
78 F= -.21491175E+03 E0= -.21492031E+03 d E =-.687660E-03
BRION: g(F)= 0.479E-03 g(S)= 0.000E+00 retain N= 15 mean eig=11.58
eig: 60.714 60.714 16.247 16.247 4.313 3.191 3.191 2.141 2.141 0.814
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.214912646133E+03 -0.90074E-03 -0.35472E-01 144 0.216E+00 0.159E-01
DAV: 2 -0.214913064007E+03 -0.41787E-03 -0.55091E-03 171 0.264E-01 0.119E-01
DAV: 3 -0.214913145998E+03 -0.81991E-04 -0.60274E-04 153 0.862E-02 0.142E-01
DAV: 4 -0.214912965256E+03 0.18074E-03 -0.24071E-04 144 0.626E-02 0.319E-02
DAV: 5 -0.214913028054E+03 -0.62797E-04 -0.82269E-05 144 0.326E-02 0.926E-03
DAV: 6 -0.214913028265E+03 -0.21161E-06 -0.73372E-06 126 0.112E-02