Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
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 SnC H O N
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!
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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 0.656493025346E+03 0.65649E+03 -0.30051E+04 198 0.743E+02
DAV: 2 0.702759120409E+01 -0.64947E+03 -0.61964E+03 225 0.187E+02
DAV: 3 -0.218167848544E+03 -0.22520E+03 -0.22374E+03 198 0.105E+02
DAV: 4 -0.234497785175E+03 -0.16330E+02 -0.16272E+02 180 0.376E+01
DAV: 5 -0.235012735859E+03 -0.51495E+00 -0.51465E+00 225 0.745E+00 0.292E+01
DAV: 6 -0.207841886118E+03 0.27171E+02 -0.67417E+01 189 0.405E+01 0.132E+01
DAV: 7 -0.204873928843E+03 0.29680E+01 -0.11997E+01 171 0.108E+01 0.756E+00
DAV: 8 -0.203942872969E+03 0.93106E+00 -0.29112E+00 189 0.738E+00 0.240E+00
DAV: 9 -0.203733465528E+03 0.20941E+00 -0.83477E-01 189 0.289E+00 0.999E-01
DAV: 10 -0.203688920008E+03 0.44546E-01 -0.25680E-01 198 0.177E+00 0.726E-01
DAV: 11 -0.203664780227E+03 0.24140E-01 -0.63941E-02 189 0.123E+00 0.328E-01
DAV: 12 -0.203645943477E+03 0.18837E-01 -0.23596E-02 171 0.540E-01 0.242E-01
DAV: 13 -0.203640062123E+03 0.58814E-02 -0.23838E-02 180 0.580E-01 0.153E-01
DAV: 14 -0.203650462389E+03 -0.10400E-01 -0.85154E-03 189 0.354E-01 0.106E-01
DAV: 15 -0.203661108028E+03 -0.10646E-01 -0.27930E-03 171 0.198E-01 0.569E-02
DAV: 16 -0.203669263281E+03 -0.81553E-02 -0.11441E-03 162 0.113E-01 0.354E-02
DAV: 17 -0.203675509286E+03 -0.62460E-02 -0.68219E-04 180 0.868E-02 0.219E-02
DAV: 18 -0.203679168231E+03 -0.36589E-02 -0.33376E-04 171 0.492E-02 0.117E-02
DAV: 19 -0.203680663183E+03 -0.14950E-02 -0.12643E-04 171 0.312E-02 0.103E-02
DAV: 20 -0.203681549153E+03 -0.88597E-03 -0.66730E-05 144 0.268E-02 0.370E-03
DAV: 21 -0.203681827211E+03 -0.27806E-03 -0.12177E-05 135 0.109E-02 0.268E-03
DAV: 22 -0.203681996117E+03 -0.16891E-03 -0.81874E-06 99 0.777E-03 0.130E-03
DAV: 23 -0.203682041323E+03 -0.45206E-04 -0.23474E-06 126 0.513E-03 0.985E-04
DAV: 24 -0.203682064626E+03 -0.23303E-04 -0.16051E-06 99 0.366E-03 0.567E-04
DAV: 25 -0.203682071940E+03 -0.73144E-05 -0.58222E-07 135 0.277E-03
1 F= -.20368207E+03 E0= -.20368594E+03 d E =-.203682E+03
BRION: g(F)= 0.120E+04 g(S)= 0.000E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.179916321694E+03 0.23766E+02 -0.32928E+03 189 0.200E+02 0.263E+01
DAV: 2 -0.220455875244E+03 -0.40540E+02 -0.46118E+02 171 0.492E+01 0.212E+01
DAV: 3 -0.211467792289E+03 0.89881E+01 -0.41813E+01 171 0.180E+01 0.135E+01
DAV: 4 -0.209234198620E+03 0.22336E+01 -0.66183E+00 171 0.780E+00 0.104E+01
DAV: 5 -0.209511575133E+03 -0.27738E+00 -0.19221E+01 189 0.509E+00 0.905E+00
DAV: 6 -0.208654735144E+03 0.85684E+00 -0.15981E+00 171 0.239E+00 0.732E+00
DAV: 7 -0.208049934464E+03 0.60480E+00 -0.39414E+00 171 0.180E+00 0.926E+00
DAV: 8 -0.208207165081E+03 -0.15723E+00 -0.67662E+00 180 0.108E+00 0.102E+01
DAV: 9 -0.209254048646E+03 -0.10469E+01 -0.27999E+01 198 0.255E+00 0.177E+01
DAV: 10 -0.208222908522E+03 0.10311E+01 -0.13796E+00 180 0.142E+00 0.120E+01
DAV: 11 -0.208028565002E+03 0.19434E+00 -0.18344E+00 207 0.132E+00 0.579E+00
DAV: 12 -0.208064692122E+03 -0.36127E-01 -0.17049E-01 180 0.878E-01 0.634E+00
DAV: 13 -0.207912313870E+03 0.15238E+00 -0.10008E-01 189 0.534E-01 0.584E+00
DAV: 14 -0.207790070537E+03 0.12224E+00 -0.82414E-01 198 0.378E-01 0.128E+00
DAV: 15 -0.207806772445E+03 -0.16702E-01 -0.11268E-02 162 0.190E-01 0.685E-01
DAV: 16 -0.207858928309E+03 -0.52156E-01 -0.30436E-01 189 0.398E-01 0.372E+00
DAV: 17 -0.207824850675E+03 0.34078E-01 -0.17783E-01 180 0.242E-01 0.880E-01
DAV: 18 -0.207859739688E+03 -0.34889E-01 -0.12174E-01 180 0.221E-01 0.385E+00
DAV: 19 -0.207842407778E+03 0.17332E-01 -0.43089E-01 180 0.176E-01 0.211E+00
DAV: 20 -0.207842782113E+03 -0.37434E-03 -0.18370E-01 189 0.159E-01 0.135E+00
DAV: 21 -0.207844141624E+03 -0.13595E-02 -0.22248E-03 180 0.122E-01 0.941E-01
DAV: 22 -0.207847929423E+03 -0.37878E-02 -0.38989E-03 189 0.136E-01 0.712E-01
DAV: 23 -0.207848280206E+03 -0.35078E-03 -0.16186E-03 189 0.553E-02 0.174E-01
DAV: 24 -0.207849587573E+03 -0.13074E-02 -0.49505E-04 180 0.498E-02 0.229E-01
DAV: 25 -0.207850163313E+03 -0.57574E-03 -0.73274E-04 180 0.318E-02 0.909E-02
DAV: 26 -0.207850598068E+03 -0.43475E-03 -0.20061E-04 144 0.186E-02 0.318E-02
DAV: 27 -0.207850924053E+03 -0.32599E-03 -0.78655E-05 162 0.189E-02 0.539E-02
DAV: 28 -0.207851038807E+03 -0.11475E-03 -0.65613E-05 135 0.991E-03 0.160E-02
DAV: 29 -0.207851102564E+03 -0.63757E-04 -0.11714E-05 135 0.725E-03 0.623E-03
DAV: 30 -0.207851144603E+03 -0.42039E-04 -0.50384E-06 135 0.447E-03 0.209E-02
DAV: 31 -0.207851157956E+03 -0.13352E-04 -0.69636E-06 135 0.316E-03 0.800E-03
DAV: 32 -0.207851166247E+03 -0.82915E-05 -0.20040E-06 126 0.199E-03
2 F= -.20785117E+03 E0= -.20781148E+03 d E =-.416909E+01
BRION: g(F)= 0.970E+01 g(S)= 0.000E+00 retain N= 1 mean eig= 0.99
eig: 0.988
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.196273320030E+03 0.11578E+02 -0.10736E+03 162 0.111E+02 0.235E+01
DAV: 2 -0.202581397036E+03 -0.63081E+01 -0.75006E+01 180 0.234E+01 0.113E+01
DAV: 3 -0.201962274766E+03 0.61912E+00 -0.85032E+00 189 0.784E+00 0.116E+01
DAV: 4 -0.203185232201E+03 -0.12230E+01 -0.30643E+01 171 0.292E+00 0.156E+01
DAV: 5 -0.201932959798E+03 0.12523E+01 -0.11143E+01 189 0.237E+00 0.838E+00
DAV: 6 -0.201621645959E+03 0.31131E+00 -0.70464E-01 180 0.191E+00 0.737E+00
DAV: 7 -0.201507223261E+03 0.11442E+00 -0.18534E+00 171 0.138E+00 0.382E+00
DAV: 8 -0.201491375937E+03 0.15847E-01 -0.15532E-01 180 0.146E+00 0.281E+00
DAV: 9 -0.201469757951E+03 0.21618E-01 -0.75718E-02 180 0.606E-01 0.613E-01
DAV: 10 -0.201474656079E+03 -0.48981E-02 -0.70506E-03 180 0.186E-01 0.287E-01
DAV: 11 -0.201476942759E+03 -0.22867E-02 -0.13837E-03 198 0.104E-01 0.175E-01
DAV: 12 -0.201478423652E+03 -0.14809E-02 -0.14538E-03 180 0.623E-02 0.258E-01
DAV: 13 -0.201478830466E+03 -0.40681E-03 -0.10995E-03 198 0.468E-02 0.112E-01
DAV: 14 -0.201479530815E+03 -0.70035E-03 -0.56567E-04 162 0.280E-02 0.132E-01
DAV: 15 -0.201480448352E+03 -0.91754E-03 -0.70098E-04 180 0.350E-02 0.120E-01
DAV: 16 -0.201480999891E+03 -0.55154E-03 -0.78493E-04 171 0.255E-02 0.174E-01
DAV: 17 -0.201481208187E+03 -0.20830E-03 -0.30955E-04 144 0.214E-02 0.189E-02
DAV: 18 -0.201481453179E+03 -0.24499E-03 -0.24361E-05 153 0.120E-02 0.352E-02
DAV: 19 -0.201481562150E+03 -0.10897E-03 -0.14058E-05 144 0.673E-03 0.875E-03
DAV: 20 -0.201481670946E+03 -0.10880E-03 -0.85248E-06 144 0.569E-03 0.600E-03
DAV: 21 -0.201481708436E+03 -0.37490E-04 -0.49020E-06 144 0.308E-03 0.134E-02
DAV: 22 -0.201481732444E+03 -0.24008E-04 -0.43050E-06 135 0.286E-03 0.379E-03
DAV: 23 -0.201481749141E+03 -0.16697E-04 -0.14154E-06 135 0.229E-03 0.715E-04
DAV: 24 -0.201481752749E+03 -0.36078E-05 -0.18646E-07 144 0.135E-03
3 F= -.20148175E+03 E0= -.20144031E+03 d E =0.636941E+01
BRION: g(F)= 0.233E+03 g(S)= 0.000E+00 retain N= 2 mean eig= 0.56
eig: 0.983 0.130
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205348391000E+03 -0.38666E+01 -0.60235E+02 144 0.850E+01 0.109E+01
DAV: 2 -0.208555904880E+03 -0.32075E+01 -0.64732E+01 189 0.184E+01 0.148E+01
DAV: 3 -0.210912517294E+03 -0.23566E+01 -0.75116E+01 171 0.825E+00 0.141E+01
DAV: 4 -0.207481314631E+03 0.34312E+01 -0.28083E+00 162 0.570E+00 0.102E+01
DAV: 5 -0.207547960048E+03 -0.66645E-01 -0.17381E+01 180 0.227E+00 0.689E+00
DAV: 6 -0.208221415434E+03 -0.67346E+00 -0.43955E+00 180 0.234E+00 0.125E+01
DAV: 7 -0.207565161851E+03 0.65625E+00 -0.84319E+00 171 0.245E+00 0.639E+00
DAV: 8 -0.207262181450E+03 0.30298E+00 -0.18438E-01 180 0.119E+00 0.609E+00
DAV: 9 -0.206937806827E+03 0.32437E+00 -0.20170E-01 189 0.835E-01 0.347E+00
DAV: 10 -0.207005180431E+03 -0.67374E-01 -0.83978E-01 189 0.582E-01 0.541E+00
DAV: 11 -0.206950398134E+03 0.54782E-01 -0.96812E-01 171 0.522E-01 0.319E+00
DAV: 12 -0.206899372994E+03 0.51025E-01 -0.13936E-02 189 0.378E-01 0.315E+00
DAV: 13 -0.206898214695E+03 0.11583E-02 -0.74625E-04 171 0.103E-01 0.324E+00
DAV: 14 -0.206882621741E+03 0.15593E-01 -0.73310E-04 198 0.793E-02 0.289E+00
DAV: 15 -0.206838618595E+03 0.44003E-01 -0.30024E-02 207 0.396E-01 0.172E+00
DAV: 16 -0.206853170421E+03 -0.14552E-01 -0.68243E-03 180 0.222E-01 0.167E+00
DAV: 17 -0.206849800763E+03 0.33697E-02 -0.41066E-03 207 0.110E-01 0.110E+00
DAV: 18 -0.206846404160E+03 0.33966E-02 -0.12635E-02 171 0.121E-01 0.815E-01
DAV: 19 -0.206851423898E+03 -0.50197E-02 -0.65726E-03 162 0.972E-02 0.715E-01
DAV: 20 -0.206853075751E+03 -0.16519E-02 -0.18805E-03 162 0.125E-01 0.116E+00
DAV: 21 -0.206847496066E+03 0.55797E-02 -0.77046E-03 180 0.119E-01 0.747E-01
DAV: 22 -0.206846688625E+03 0.80744E-03 -0.63286E-03 180 0.106E-01 0.216E-01
DAV: 23 -0.206847700797E+03 -0.10122E-02 -0.61097E-04 180 0.516E-02 0.146E-01
DAV: 24 -0.206847810168E+03 -0.10937E-03 -0.38488E-04 171 0.234E-02 0.218E-01
DAV: 25 -0.206848242563E+03 -0.43240E-03 -0.10527E-03 162 0.349E-02 0.198E-01
DAV: 26 -0.206848093760E+03 0.14880E-03 -0.23117E-04 162 0.201E-02 0.967E-02
DAV: 27 -0.206848274884E+03 -0.18112E-03 -0.14999E-04 117 0.147E-02 0.507E-02
DAV: 28 -0.206848450310E+03 -0.17543E-03 -0.12705E-05 135 0.106E-02 0.257E-02
DAV: 29 -0.206848570139E+03 -0.11983E-03 -0.27367E-05 126 0.949E-03 0.160E-02
DAV: 30 -0.206848609876E+03 -0.39737E-04 -0.62557E-06 135 0.820E-03 0.157E-02
DAV: 31 -0.206848620856E+03 -0.10980E-04 -0.76531E-06 135 0.478E-03 0.232E-02
DAV: 32 -0.206848624798E+03 -0.39422E-05 -0.52028E-06 126 0.340E-03
4 F= -.20684862E+03 E0= -.20680647E+03 d E =-.536687E+01
BRION: g(F)= 0.100E+02 g(S)= 0.000E+00 retain N= 3 mean eig= 6.59
eig: 18.704 0.985 0.096
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.209030503247E+03 -0.21819E+01 -0.15915E+02 144 0.423E+01 0.463E+00
DAV: 2 -0.211322257197E+03 -0.22918E+01 -0.25428E+01 180 0.734E+00 0.154E+01
DAV: 3 -0.209464849022E+03 0.18574E+01 -0.12910E+01 171 0.256E+00 0.452E+00
DAV: 4 -0.209579886093E+03 -0.11504E+00 -0.40387E+00 171 0.128E+00 0.834E+00
DAV: 5 -0.209457250795E+03 0.12264E+00 -0.36511E+00 162 0.774E-01 0.497E+00
DAV: 6 -0.209386508448E+03 0.70742E-01 -0.26569E-01 162 0.536E-01 0.199E+00
DAV: 7 -0.209428278078E+03 -0.41770E-01 -0.74344E-01 171 0.820E-01 0.363E+00
DAV: 8 -0.209407480152E+03 0.20798E-01 -0.69594E-02 180 0.510E-01 0.353E+00
DAV: 9 -0.209376399708E+03 0.31080E-01 -0.18825E-02 180 0.307E-01 0.103E+00
DAV: 10 -0.209379830424E+03 -0.34307E-02 -0.86782E-03 171 0.155E-01 0.358E-01
DAV: 11 -0.209381294180E+03 -0.14638E-02 -0.46653E-03 180 0.743E-02 0.762E-02
DAV: 12 -0.209381757680E+03 -0.46350E-03 -0.25779E-04 180 0.447E-02 0.705E-02
DAV: 13 -0.209382007023E+03 -0.24934E-03 -0.17245E-04 180 0.369E-02 0.263E-02
DAV: 14 -0.209382218117E+03 -0.21109E-03 -0.64961E-05 180 0.234E-02 0.758E-02
DAV: 15 -0.209382480400E+03 -0.26228E-03 -0.79238E-05 162 0.235E-02 0.122E-02
DAV: 16 -0.209382664763E+03 -0.18436E-03 -0.22726E-05 144 0.149E-02 0.944E-03
DAV: 17 -0.209382769077E+03 -0.10431E-03 -0.19061E-05 144 0.982E-03 0.165E-02
DAV: 18 -0.209382865842E+03 -0.96765E-04 -0.88434E-06 135 0.740E-03 0.292E-03
DAV: 19 -0.209382931061E+03 -0.65219E-04 -0.57645E-06 135 0.540E-03 0.121E-02
DAV: 20 -0.209382969922E+03 -0.38861E-04 -0.86827E-06 135 0.422E-03 0.975E-03
DAV: 21 -0.209382994038E+03 -0.24116E-04 -0.40668E-06 135 0.332E-03 0.464E-03
DAV: 22 -0.209383003816E+03 -0.97777E-05 -0.88298E-07 135 0.230E-03
5 F= -.20938300E+03 E0= -.20933896E+03 d E =-.253438E+01
BRION: g(F)= 0.358E+01 g(S)= 0.000E+00 retain N= 4 mean eig=18.27
eig: 71.573 0.979 0.096 0.438
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.209786959311E+03 -0.40397E+00 -0.17028E+01 162 0.144E+01 0.182E+00
DAV: 2 -0.210671963785E+03 -0.88500E+00 -0.98022E+00 180 0.261E+00 0.123E+01
DAV: 3 -0.209752892834E+03 0.91907E+00 -0.49544E+00 162 0.126E+00 0.130E+00
DAV: 4 -0.209819002075E+03 -0.66109E-01 -0.88562E-02 180 0.561E-01 0.215E+00
DAV: 5 -0.209807950445E+03 0.11052E-01 -0.20465E-02 171 0.243E-01 0.399E-01
DAV: 6 -0.209809673841E+03 -0.17234E-02 -0.86091E-03 180 0.242E-01 0.268E-01
DAV: 7 -0.209810198124E+03 -0.52428E-03 -0.34347E-03 180 0.144E-01 0.425E-01
DAV: 8 -0.209809686290E+03 0.51183E-03 -0.20321E-03 180 0.672E-02 0.181E-01
DAV: 9 -0.209809785945E+03 -0.99655E-04 -0.11657E-03 171 0.439E-02 0.613E-02
DAV: 10 -0.209809824660E+03 -0.38715E-04 -0.10643E-04 171 0.236E-02 0.160E-02
DAV: 11 -0.209809854054E+03 -0.29393E-04 -0.14109E-05 171 0.124E-02 0.110E-02
DAV: 12 -0.209809876329E+03 -0.22275E-04 -0.46722E-06 135 0.667E-03 0.631E-03
DAV: 13 -0.209809898810E+03 -0.22481E-04 -0.21350E-06 135 0.449E-03 0.307E-03
DAV: 14 -0.209809926547E+03 -0.27737E-04 -0.17423E-06 135 0.361E-03 0.208E-03
DAV: 15 -0.209809944049E+03 -0.17503E-04 -0.11147E-06 135 0.284E-03 0.228E-03
DAV: 16 -0.209809964206E+03 -0.20157E-04 -0.14476E-06 135 0.303E-03 0.212E-03
DAV: 17 -0.209809975785E+03 -0.11578E-04 -0.10080E-06 135 0.266E-03 0.159E-03
DAV: 18 -0.209809981621E+03 -0.58358E-05 -0.45821E-07 135 0.186E-03
6 F= -.20980998E+03 E0= -.20976757E+03 d E =-.426978E+00
BRION: g(F)= 0.263E+01 g(S)= 0.000E+00 retain N= 5 mean eig=33.12
eig: 163.719 0.976 0.414 0.414 0.097
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210163083957E+03 -0.35311E+00 -0.14907E+01 144 0.130E+01 0.243E+00
DAV: 2 -0.211717284093E+03 -0.15542E+01 -0.18457E+01 180 0.286E+00 0.152E+01
DAV: 3 -0.210069100241E+03 0.16482E+01 -0.78192E+00 162 0.183E+00 0.124E+00
DAV: 4 -0.210194481910E+03 -0.12538E+00 -0.51288E-01 171 0.802E-01 0.356E+00
DAV: 5 -0.210171344504E+03 0.23137E-01 -0.67722E-01 162 0.345E-01 0.187E+00
DAV: 6 -0.210164759243E+03 0.65853E-02 -0.17482E-02 162 0.248E-01 0.247E-01
DAV: 7 -0.210166568755E+03 -0.18095E-02 -0.41028E-03 180 0.171E-01 0.382E-01
DAV: 8 -0.210166135347E+03 0.43341E-03 -0.17945E-03 180 0.811E-02 0.153E-01
DAV: 9 -0.210166171613E+03 -0.36265E-04 -0.38744E-04 171 0.347E-02 0.364E-02
DAV: 10 -0.210166226034E+03 -0.54421E-04 -0.25831E-05 153 0.187E-02 0.210E-02
DAV: 11 -0.210166258733E+03 -0.32699E-04 -0.14007E-05 126 0.127E-02 0.112E-02
DAV: 12 -0.210166287716E+03 -0.28984E-04 -0.75265E-06 135 0.795E-03 0.182E-02
DAV: 13 -0.210166307493E+03 -0.19776E-04 -0.27854E-06 135 0.505E-03 0.610E-03
DAV: 14 -0.210166343396E+03 -0.35903E-04 -0.36325E-06 135 0.509E-03 0.785E-03
DAV: 15 -0.210166360213E+03 -0.16817E-04 -0.18542E-06 135 0.374E-03 0.245E-03
DAV: 16 -0.210166377096E+03 -0.16883E-04 -0.11761E-06 135 0.303E-03 0.309E-03
DAV: 17 -0.210166386219E+03 -0.91224E-05 -0.70208E-07 135 0.232E-03
7 F= -.21016639E+03 E0= -.21012722E+03 d E =-.356405E+00
BRION: g(F)= 0.204E+01 g(S)= 0.000E+00 retain N= 6 mean eig=37.25
eig: 221.222 0.970 0.444 0.056 0.500 0.302
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210480339389E+03 -0.31396E+00 -0.12126E+01 153 0.962E+00 0.252E+00
DAV: 2 -0.212421363325E+03 -0.19410E+01 -0.23529E+01 180 0.267E+00 0.168E+01
DAV: 3 -0.210334562010E+03 0.20868E+01 -0.10431E+01 162 0.207E+00 0.200E+00
DAV: 4 -0.210468248193E+03 -0.13369E+00 -0.29639E-01 180 0.734E-01 0.246E+00
DAV: 5 -0.210469147903E+03 -0.89971E-03 -0.24299E-01 162 0.327E-01 0.184E+00
DAV: 6 -0.210457308159E+03 0.11840E-01 -0.12455E-02 171 0.250E-01 0.323E-01
DAV: 7 -0.210460371780E+03 -0.30636E-02 -0.66162E-03 180 0.177E-01 0.526E-01
DAV: 8 -0.210459949193E+03 0.42259E-03 -0.24329E-03 171 0.961E-02 0.124E-01
DAV: 9 -0.210460077619E+03 -0.12843E-03 -0.22307E-04 171 0.426E-02 0.575E-02
DAV: 10 -0.210460149095E+03 -0.71476E-04 -0.61270E-05 153 0.177E-02 0.365E-02
DAV: 11 -0.210460186408E+03 -0.37313E-04 -0.14178E-05 126 0.123E-02 0.524E-03
DAV: 12 -0.210460211625E+03 -0.25217E-04 -0.35526E-06 135 0.721E-03 0.421E-03
DAV: 13 -0.210460242016E+03 -0.30391E-04 -0.32242E-06 135 0.581E-03 0.999E-03
DAV: 14 -0.210460262369E+03 -0.20352E-04 -0.16985E-06 135 0.435E-03 0.505E-03
DAV: 15 -0.210460279697E+03 -0.17328E-04 -0.14381E-06 135 0.350E-03 0.120E-03
DAV: 16 -0.210460291565E+03 -0.11869E-04 -0.83938E-07 135 0.262E-03 0.115E-03
DAV: 17 -0.210460297530E+03 -0.59649E-05 -0.39419E-07 135 0.184E-03
8 F= -.21046030E+03 E0= -.21042588E+03 d E =-.293911E+00
BRION: g(F)= 0.183E+01 g(S)= 0.000E+00 retain N= 7 mean eig=33.90
eig: 232.880 2.042 0.971 0.444 0.111 0.430 0.430
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210359316959E+03 0.10097E+00 -0.51182E+00 144 0.631E+00 0.368E+00
DAV: 2 -0.212537798826E+03 -0.21785E+01 -0.12475E+01 198 0.330E+00 0.110E+01
DAV: 3 -0.210542571850E+03 0.19952E+01 -0.16461E+00 189 0.242E+00 0.415E+00
DAV: 4 -0.210370249944E+03 0.17232E+00 -0.57800E-01 180 0.140E+00 0.335E+00
DAV: 5 -0.210342629152E+03 0.27621E-01 -0.44313E-01 171 0.581E-01 0.247E+00
DAV: 6 -0.210327282375E+03 0.15347E-01 -0.16244E-02 171 0.245E-01 0.112E+00
DAV: 7 -0.210328471564E+03 -0.11892E-02 -0.14510E-02 180 0.195E-01 0.612E-01
DAV: 8 -0.210339145274E+03 -0.10674E-01 -0.38575E-02 171 0.176E-01 0.159E+00
DAV: 9 -0.210340908141E+03 -0.17629E-02 -0.83378E-02 171 0.170E-01 0.207E+00
DAV: 10 -0.210327633381E+03 0.13275E-01 -0.13140E-02 162 0.154E-01 0.479E-01
DAV: 11 -0.210333253441E+03 -0.56201E-02 -0.20140E-03 180 0.853E-02 0.236E-01
DAV: 12 -0.210333789558E+03 -0.53612E-03 -0.34155E-04 162 0.454E-02 0.331E-02
DAV: 13 -0.210333981075E+03 -0.19152E-03 -0.86992E-05 162 0.192E-02 0.154E-01
DAV: 14 -0.210333896114E+03 0.84961E-04 -0.21981E-04 144 0.150E-02 0.885E-02
DAV: 15 -0.210333965143E+03 -0.69029E-04 -0.12182E-05 126 0.145E-02 0.634E-02
DAV: 16 -0.210333963117E+03 0.20258E-05 -0.11888E-05 135 0.471E-03
9 F= -.21033396E+03 E0= -.21029552E+03 d E =0.126334E+00
BRION: g(F)= 0.173E+01 g(S)= 0.000E+00 retain N= 8 mean eig=42.45
eig: 332.178 2.493 1.447 1.447 0.980 0.124 0.460 0.460
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210269404262E+03 0.64561E-01 -0.59951E+01 144 0.210E+01 0.917E+00
DAV: 2 -0.216586714891E+03 -0.63173E+01 -0.90170E+01 180 0.644E+00 0.145E+01
DAV: 3 -0.211148801043E+03 0.54379E+01 -0.45690E+00 162 0.628E+00 0.945E+00
DAV: 4 -0.211472580363E+03 -0.32378E+00 -0.31003E+01 180 0.316E+00 0.124E+01
DAV: 5 -0.211058970788E+03 0.41361E+00 -0.29191E+01 162 0.285E+00 0.101E+01
DAV: 6 -0.211157691574E+03 -0.98721E-01 -0.13950E+01 171 0.142E+00 0.708E+00
DAV: 7 -0.210581230337E+03 0.57646E+00 -0.10887E+00 180 0.170E+00 0.701E+00
DAV: 8 -0.210598719555E+03 -0.17489E-01 -0.36989E-02 162 0.612E-01 0.711E+00
DAV: 9 -0.210615413722E+03 -0.16694E-01 -0.25070E-03 198 0.154E-01 0.715E+00
DAV: 10 -0.210387067587E+03 0.22835E+00 -0.28168E-02 189 0.548E-01 0.676E+00
DAV: 11 -0.210281477035E+03 0.10559E+00 -0.67036E+00 189 0.191E+00 0.700E+00
DAV: 12 -0.210734245226E+03 -0.45277E+00 -0.43041E-01 171 0.999E-01 0.793E+00
DAV: 13 -0.210683922237E+03 0.50323E-01 -0.12388E-01 180 0.513E-01 0.744E+00
DAV: 14 -0.210493918354E+03 0.19000E+00 -0.32004E-02 198 0.422E-01 0.687E+00
DAV: 15 -0.210276398927E+03 0.21752E+00 -0.52460E-01 180 0.647E-01 0.468E+00
DAV: 16 -0.210158570105E+03 0.11783E+00 -0.80928E-01 198 0.809E-01 0.568E+00
DAV: 17 -0.210115744971E+03 0.42825E-01 -0.14294E-02 171 0.360E-01 0.557E+00
DAV: 18 -0.210070414683E+03 0.45330E-01 -0.17577E-01 180 0.251E-01 0.233E+00
DAV: 19 -0.210125804799E+03 -0.55390E-01 -0.68454E-02 180 0.370E-01 0.111E+00
DAV: 20 -0.210156392666E+03 -0.30588E-01 -0.34789E-03 162 0.254E-01 0.929E-01
DAV: 21 -0.210159438483E+03 -0.30458E-02 -0.13584E-02 180 0.130E-01 0.210E+00
DAV: 22 -0.210145372342E+03 0.14066E-01 -0.92880E-03 180 0.142E-01 0.675E-01
DAV: 23 -0.210149002160E+03 -0.36298E-02 -0.55464E-03 189 0.116E-01 0.269E-01
DAV: 24 -0.210150006553E+03 -0.10044E-02 -0.91531E-04 180 0.763E-02 0.212E-01
DAV: 25 -0.210150444056E+03 -0.43750E-03 -0.10661E-03 171 0.314E-02 0.680E-02
DAV: 26 -0.210150568248E+03 -0.12419E-03 -0.29557E-04 162 0.241E-02 0.171E-01
DAV: 27 -0.210150347482E+03 0.22077E-03 -0.55068E-04 153 0.282E-02 0.640E-02
DAV: 28 -0.210150749229E+03 -0.40175E-03 -0.28957E-04 144 0.256E-02 0.157E-01
DAV: 29 -0.210150665836E+03 0.83393E-04 -0.51226E-04 135 0.120E-02 0.409E-02
DAV: 30 -0.210150718102E+03 -0.52266E-04 -0.19286E-04 126 0.131E-02 0.792E-02
DAV: 31 -0.210150743091E+03 -0.24989E-04 -0.12600E-04 135 0.106E-02 0.236E-02
DAV: 32 -0.210150752429E+03 -0.93382E-05 -0.17811E-05 126 0.647E-03
10 F= -.21015075E+03 E0= -.21010428E+03 d E =0.183211E+00
BRION: g(F)= 0.122E+01 g(S)= 0.000E+00 retain N= 9 mean eig=40.10
eig: 350.660 4.374 1.961 1.961 0.992 0.390 0.235 0.235 0.128
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210133913014E+03 0.16830E-01 -0.26728E+01 153 0.135E+01 0.490E+00
DAV: 2 -0.212539373875E+03 -0.24055E+01 -0.14670E+01 171 0.311E+00 0.114E+01
DAV: 3 -0.210197707485E+03 0.23417E+01 -0.25698E+00 189 0.244E+00 0.503E+00
DAV: 4 -0.210116432257E+03 0.81275E-01 -0.62027E-01 171 0.867E-01 0.473E+00
DAV: 5 -0.210118361506E+03 -0.19292E-02 -0.37113E-01 171 0.382E-01 0.238E+00
DAV: 6 -0.210147155223E+03 -0.28794E-01 -0.25290E-01 171 0.287E-01 0.328E+00
DAV: 7 -0.210172353392E+03 -0.25198E-01 -0.98307E-01 171 0.250E-01 0.484E+00
DAV: 8 -0.210118489162E+03 0.53864E-01 -0.26168E-01 162 0.218E-01 0.851E-01
DAV: 9 -0.210128050839E+03 -0.95617E-02 -0.39055E-03 162 0.116E-01 0.423E-01
DAV: 10 -0.210129582753E+03 -0.15319E-02 -0.33567E-03 171 0.437E-02 0.510E-01
DAV: 11 -0.210129299446E+03 0.28331E-03 -0.60914E-04 153 0.275E-02 0.396E-02
DAV: 12 -0.210129569354E+03 -0.26991E-03 -0.25264E-04 144 0.172E-02 0.224E-01
DAV: 13 -0.210129573387E+03 -0.40335E-05 -0.45331E-04 135 0.127E-02 0.180E-01
DAV: 14 -0.210129574549E+03 -0.11617E-05 -0.41884E-05 126 0.126E-02
11 F= -.21012957E+03 E0= -.21008149E+03 d E =0.211779E-01
BRION: g(F)= 0.935E+00 g(S)= 0.000E+00 retain N= 10 mean eig=37.27
eig: 359.262 5.451 1.948 1.785 1.785 0.993 0.127 0.439 0.439 0.423
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210137611839E+03 -0.80385E-02 -0.76453E+00 144 0.702E+00 0.199E+00
DAV: 2 -0.211087574324E+03 -0.94996E+00 -0.13319E+00 171 0.136E+00 0.999E+00
DAV: 3 -0.210139858311E+03 0.94772E+00 -0.78077E-01 171 0.894E-01 0.247E+00
DAV: 4 -0.210120805606E+03 0.19053E-01 -0.62846E-02 171 0.401E-01 0.909E-01
DAV: 5 -0.210140797103E+03 -0.19991E-01 -0.84364E-03 171 0.209E-01 0.644E-01
DAV: 6 -0.210143009310E+03 -0.22122E-02 -0.34257E-03 162 0.966E-02 0.580E-01
DAV: 7 -0.210145301814E+03 -0.22925E-02 -0.11599E-02 171 0.777E-02 0.128E+00
DAV: 8 -0.210141275286E+03 0.40265E-02 -0.67387E-03 162 0.637E-02 0.585E-02
DAV: 9 -0.210142814676E+03 -0.15394E-02 -0.22429E-04 153 0.359E-02 0.272E-01
DAV: 10 -0.210142678760E+03 0.13592E-03 -0.16094E-04 135 0.164E-02 0.342E-02
DAV: 11 -0.210142799763E+03 -0.12100E-03 -0.18228E-05 117 0.117E-02 0.730E-02
DAV: 12 -0.210142816336E+03 -0.16573E-04 -0.25214E-05 135 0.575E-03 0.442E-02
DAV: 13 -0.210142849882E+03 -0.33546E-04 -0.31265E-06 117 0.519E-03 0.256E-02
DAV: 14 -0.210142900093E+03 -0.50211E-04 -0.90556E-06 135 0.402E-03 0.109E-02
DAV: 15 -0.210142928745E+03 -0.28652E-04 -0.46069E-06 135 0.331E-03 0.244E-02
DAV: 16 -0.210142937669E+03 -0.89235E-05 -0.10165E-06 135 0.231E-03
12 F= -.21014294E+03 E0= -.21009486E+03 d E =-.133631E-01
BRION: g(F)= 0.776E+00 g(S)= 0.000E+00 retain N= 11 mean eig=37.38
eig: 381.769 16.769 5.633 1.723 1.723 1.138 0.991 0.443 0.443 0.464
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210137232513E+03 0.56962E-02 -0.69934E+00 144 0.625E+00 0.164E+00
DAV: 2 -0.210935485159E+03 -0.79825E+00 -0.92740E-01 171 0.112E+00 0.988E+00
DAV: 3 -0.210132948669E+03 0.80254E+00 -0.65258E-01 171 0.746E-01 0.168E+00
DAV: 4 -0.210131609545E+03 0.13391E-02 -0.54021E-02 180 0.302E-01 0.118E+00
DAV: 5 -0.210142500525E+03 -0.10891E-01 -0.57681E-03 171 0.161E-01 0.686E-01
DAV: 6 -0.210143629361E+03 -0.11288E-02 -0.15630E-03 162 0.835E-02 0.158E-01
DAV: 7 -0.210143810334E+03 -0.18097E-03 -0.46666E-04 162 0.537E-02 0.223E-01
DAV: 8 -0.210143713796E+03 0.96538E-04 -0.20208E-04 153 0.231E-02 0.108E-01
DAV: 9 -0.210143753520E+03 -0.39724E-04 -0.35889E-05 126 0.147E-02 0.263E-02
DAV: 10 -0.210143778263E+03 -0.24743E-04 -0.51986E-06 126 0.796E-03 0.243E-02
DAV: 11 -0.210143794469E+03 -0.16206E-04 -0.38604E-06 126 0.432E-03 0.121E-02
DAV: 12 -0.210143820311E+03 -0.25842E-04 -0.23466E-06 117 0.385E-03 0.673E-03
DAV: 13 -0.210143848689E+03 -0.28378E-04 -0.34631E-06 135 0.329E-03 0.120E-02
DAV: 14 -0.210143872084E+03 -0.23396E-04 -0.48278E-06 135 0.286E-03 0.304E-02
DAV: 15 -0.210143878537E+03 -0.64533E-05 -0.23371E-06 135 0.244E-03
13 F= -.21014388E+03 E0= -.21009672E+03 d E =-.940869E-03
BRION: g(F)= 0.728E+00 g(S)= 0.000E+00 retain N= 12 mean eig=36.94
eig: 386.389 43.428 5.031 2.580 1.594 1.594 0.993 0.461 0.461 0.458
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210021769580E+03 0.12210E+00 -0.63744E+01 153 0.179E+01 0.383E+00
DAV: 2 -0.212597259949E+03 -0.25755E+01 -0.14447E+01 171 0.318E+00 0.117E+01
DAV: 3 -0.210198240766E+03 0.23990E+01 -0.16176E+00 162 0.187E+00 0.519E+00
DAV: 4 -0.210181826056E+03 0.16415E-01 -0.15559E+00 180 0.632E-01 0.504E+00
DAV: 5 -0.210199940104E+03 -0.18114E-01 -0.12208E+00 171 0.305E-01 0.513E+00
DAV: 6 -0.210216049042E+03 -0.16109E-01 -0.16195E+00 171 0.259E-01 0.533E+00
DAV: 7 -0.210168505108E+03 0.47544E-01 -0.99394E-01 171 0.253E-01 0.325E+00
DAV: 8 -0.210158073261E+03 0.10432E-01 -0.55153E-02 162 0.173E-01 0.154E+00
DAV: 9 -0.210158366154E+03 -0.29289E-03 -0.30718E-03 180 0.967E-02 0.119E+00
DAV: 10 -0.210156504730E+03 0.18614E-02 -0.80190E-03 171 0.506E-02 0.729E-01
DAV: 11 -0.210156998605E+03 -0.49388E-03 -0.19100E-04 153 0.378E-02 0.408E-01
DAV: 12 -0.210156860533E+03 0.13807E-03 -0.52040E-04 153 0.166E-02 0.230E-02
DAV: 13 -0.210157142748E+03 -0.28221E-03 -0.24193E-05 126 0.136E-02 0.146E-02
DAV: 14 -0.210157285958E+03 -0.14321E-03 -0.20320E-05 135 0.863E-03 0.426E-02
DAV: 15 -0.210157502095E+03 -0.21614E-03 -0.59497E-05 135 0.116E-02 0.467E-02
DAV: 16 -0.210157592750E+03 -0.90655E-04 -0.22047E-05 135 0.746E-03 0.534E-02
DAV: 17 -0.210157629872E+03 -0.37122E-04 -0.36670E-06 135 0.469E-03 0.386E-02
DAV: 18 -0.210157652239E+03 -0.22367E-04 -0.48105E-06 135 0.274E-03 0.667E-03
DAV: 19 -0.210157683873E+03 -0.31634E-04 -0.24190E-06 135 0.302E-03 0.359E-03
DAV: 20 -0.210157697059E+03 -0.13186E-04 -0.93236E-07 135 0.192E-03 0.207E-03
DAV: 21 -0.210157701717E+03 -0.46579E-05 -0.25320E-07 126 0.120E-03
14 F= -.21015770E+03 E0= -.21011430E+03 d E =-.138232E-01
BRION: g(F)= 0.570E+00 g(S)= 0.000E+00 retain N= 13 mean eig=35.30
eig: 391.624 46.031 7.435 7.435 1.648 1.648 0.998 0.522 0.452 0.452
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.209749285421E+03 0.40841E+00 -0.12919E+02 144 0.247E+01 0.449E+00
DAV: 2 -0.213518385560E+03 -0.37691E+01 -0.26206E+01 162 0.465E+00 0.128E+01
DAV: 3 -0.210327092998E+03 0.31913E+01 -0.20250E+00 162 0.234E+00 0.899E+00
DAV: 4 -0.210646762141E+03 -0.31967E+00 -0.11865E+01 180 0.733E-01 0.113E+01
DAV: 5 -0.210330502312E+03 0.31626E+00 -0.84781E+00 162 0.104E+00 0.876E+00
DAV: 6 -0.210472723576E+03 -0.14222E+00 -0.64673E+00 171 0.845E-01 0.514E+00
DAV: 7 -0.210339215163E+03 0.13351E+00 -0.62761E-02 162 0.574E-01 0.546E+00
DAV: 8 -0.210364259025E+03 -0.25044E-01 -0.10937E-01 171 0.471E-01 0.552E+00
DAV: 9 -0.210334043549E+03 0.30215E-01 -0.20508E-01 180 0.395E-01 0.753E+00
DAV: 10 -0.210160583934E+03 0.17346E+00 -0.12532E+00 171 0.274E-01 0.257E+00
DAV: 11 -0.210208979355E+03 -0.48395E-01 -0.84786E-02 189 0.226E-01 0.548E+00
DAV: 12 -0.210153838289E+03 0.55141E-01 -0.79673E-03 180 0.151E-01 0.853E-01
DAV: 13 -0.210161411809E+03 -0.75735E-02 -0.45173E-03 171 0.853E-02 0.911E-01
DAV: 14 -0.210159772570E+03 0.16392E-02 -0.17383E-03 180 0.570E-02 0.484E-01
DAV: 15 -0.210160127787E+03 -0.35522E-03 -0.30759E-04 180 0.298E-02 0.521E-01
DAV: 16 -0.210160997940E+03 -0.87015E-03 -0.28783E-04 144 0.182E-02 0.787E-01
DAV: 17 -0.210159894717E+03 0.11032E-02 -0.60536E-04 153 0.294E-02 0.391E-02
DAV: 18 -0.210160567914E+03 -0.67320E-03 -0.10832E-04 135 0.209E-02 0.966E-02
DAV: 19 -0.210160934717E+03 -0.36680E-03 -0.85979E-05 135 0.169E-02 0.252E-01
DAV: 20 -0.210160908443E+03 0.26273E-04 -0.18443E-05 135 0.105E-02 0.150E-01
DAV: 21 -0.210160947242E+03 -0.38799E-04 -0.92229E-06 135 0.491E-03 0.618E-02
DAV: 22 -0.210160992873E+03 -0.45631E-04 -0.51893E-06 135 0.457E-03 0.759E-03
DAV: 23 -0.210161018636E+03 -0.25763E-04 -0.13066E-06 135 0.339E-03 0.731E-03
DAV: 24 -0.210161033453E+03 -0.14817E-04 -0.14778E-06 135 0.215E-03 0.157E-02
DAV: 25 -0.210161040589E+03 -0.71358E-05 -0.81595E-07 135 0.193E-03
15 F= -.21016104E+03 E0= -.21011737E+03 d E =-.333887E-02
BRION: g(F)= 0.430E+00 g(S)= 0.000E+00 retain N= 14 mean eig=35.25
eig: 394.374 72.756 7.846 7.846 3.049 3.049 1.020 0.797 0.797 0.632
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.209693609477E+03 0.46742E+00 -0.13366E+02 144 0.235E+01 0.427E+00
DAV: 2 -0.213521615053E+03 -0.38280E+01 -0.25987E+01 189 0.442E+00 0.132E+01
DAV: 3 -0.210283057833E+03 0.32386E+01 -0.25500E+00 162 0.213E+00 0.975E+00
DAV: 4 -0.210517757647E+03 -0.23470E+00 -0.95692E-02 162 0.423E-01 0.109E+01
DAV: 5 -0.210287356497E+03 0.23040E+00 -0.15652E-02 207 0.393E-01 0.962E+00
DAV: 6 -0.210451282153E+03 -0.16393E+00 -0.10017E+01 207 0.653E-01 0.580E+00
DAV: 7 -0.210632770253E+03 -0.18149E+00 -0.73312E-01 198 0.481E-01 0.105E+01
DAV: 8 -0.210832812897E+03 -0.20004E+00 -0.10208E-01 180 0.211E-01 0.129E+01
DAV: 9 -0.210615307489E+03 0.21751E+00 -0.69651E-02 171 0.140E-01 0.109E+01
DAV: 10 -0.210316033428E+03 0.29927E+00 -0.85006E-01 180 0.282E-01 0.629E+00
DAV: 11 -0.210056751108E+03 0.25928E+00 -0.22295E-01 180 0.379E-01 0.198E+00
DAV: 12 -0.210172404297E+03 -0.11565E+00 -0.30916E-01 207 0.260E-01 0.673E+00
DAV: 13 -0.210103144172E+03 0.69260E-01 -0.32310E-02 189 0.235E-01 0.332E+00
DAV: 14 -0.210099079437E+03 0.40647E-02 -0.20263E-01 171 0.116E-01 0.218E+00
DAV: 15 -0.210098489077E+03 0.59036E-03 -0.28201E-02 171 0.104E-01 0.134E+00
DAV: 16 -0.210097975981E+03 0.51310E-03 -0.76883E-03 162 0.515E-02 0.816E-01
DAV: 17 -0.210099040516E+03 -0.10645E-02 -0.28318E-03 180 0.547E-02 0.102E+00
DAV: 18 -0.210097930687E+03 0.11098E-02 -0.39714E-04 153 0.349E-02 0.572E-01
DAV: 19 -0.210097729991E+03 0.20070E-03 -0.27134E-04 144 0.141E-02 0.201E-01
DAV: 20 -0.210098021249E+03 -0.29126E-03 -0.12599E-04 135 0.144E-02 0.142E-01
DAV: 21 -0.210098237389E+03 -0.21614E-03 -0.18410E-04 144 0.140E-02 0.390E-02
DAV: 22 -0.210098442619E+03 -0.20523E-03 -0.73298E-05 135 0.107E-02 0.206E-01
DAV: 23 -0.210098408664E+03 0.33955E-04 -0.12659E-05 135 0.759E-03 0.111E-01
DAV: 24 -0.210098441462E+03 -0.32798E-04 -0.54968E-06 135 0.432E-03 0.980E-02
DAV: 25 -0.210098457976E+03 -0.16514E-04 -0.10143E-05 135 0.410E-03 0.142E-02
DAV: 26 -0.210098474388E+03 -0.16411E-04 -0.13265E-06 135 0.378E-03 0.124E-02
DAV: 27 -0.210098479929E+03 -0.55415E-05 -0.11225E-06 135 0.180E-03
16 F= -.21009848E+03 E0= -.21005116E+03 d E =0.625607E-01
BRION: g(F)= 0.657E+00 g(S)= 0.000E+00 retain N= 15 mean eig=34.66
eig: 394.166 79.563 28.715 4.846 3.012 3.012 2.403 0.895 0.895 0.499
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210108812625E+03 -0.10338E-01 -0.14349E+01 153 0.737E+00 0.891E-01
DAV: 2 -0.210706556788E+03 -0.59774E+00 -0.44547E+00 171 0.946E-01 0.133E+01
DAV: 3 -0.210152972315E+03 0.55358E+00 -0.22536E+00 162 0.530E-01 0.438E+00
DAV: 4 -0.210114426525E+03 0.38546E-01 -0.46154E-01 189 0.408E-01 0.673E-01
DAV: 5 -0.210127393504E+03 -0.12967E-01 -0.37730E-03 171 0.135E-01 0.318E-01
DAV: 6 -0.210129175566E+03 -0.17821E-02 -0.10617E-03 180 0.733E-02 0.279E-01
DAV: 7 -0.210129128861E+03 0.46704E-04 -0.10544E-03 171 0.849E-02 0.272E-01
DAV: 8 -0.210128902179E+03 0.22668E-03 -0.35446E-04 180 0.391E-02 0.192E-01
DAV: 9 -0.210128854880E+03 0.47298E-04 -0.76884E-05 180 0.214E-02 0.768E-02
DAV: 10 -0.210128917196E+03 -0.62316E-04 -0.77962E-05 162 0.230E-02 0.107E-01
DAV: 11 -0.210128909778E+03 0.74177E-05 -0.16665E-05 126 0.123E-02
17 F= -.21012891E+03 E0= -.21008272E+03 d E =-.304298E-01
BRION: g(F)= 0.546E+00 g(S)= 0.000E+00 retain N= 15 mean eig=38.01
eig: 400.600 78.974 70.465 5.509 4.099 3.209 3.209 0.675 0.675 0.120
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.209389670478E+03 0.73925E+00 -0.21264E+02 144 0.281E+01 0.403E+00
DAV: 2 -0.211224460827E+03 -0.18348E+01 -0.22769E+01 171 0.484E+00 0.110E+01
DAV: 3 -0.210498121350E+03 0.72634E+00 -0.90479E+00 180 0.165E+00 0.101E+01
DAV: 4 -0.210654074756E+03 -0.15595E+00 -0.85766E+00 180 0.877E-01 0.504E+00
DAV: 5 -0.210387359413E+03 0.26672E+00 -0.89695E-02 189 0.689E-01 0.514E+00
DAV: 6 -0.210265393373E+03 0.12197E+00 -0.89762E-02 207 0.461E-01 0.153E+00
DAV: 7 -0.210328733667E+03 -0.63340E-01 -0.28697E-01 180 0.794E-01 0.644E+00
DAV: 8 -0.210299636382E+03 0.29097E-01 -0.16285E-02 180 0.356E-01 0.557E+00
DAV: 9 -0.210246612850E+03 0.53024E-01 -0.41841E-02 189 0.318E-01 0.343E+00
DAV: 10 -0.210316134393E+03 -0.69522E-01 -0.14354E+00 171 0.257E-01 0.553E+00
DAV: 11 -0.210256521175E+03 0.59613E-01 -0.13746E-02 162 0.141E-01 0.319E+00
DAV: 12 -0.210241155795E+03 0.15365E-01 -0.41307E-02 171 0.598E-02 0.154E+00
DAV: 13 -0.210242367689E+03 -0.12119E-02 -0.83626E-04 198 0.510E-02 0.124E+00
DAV: 14 -0.210241196972E+03 0.11707E-02 -0.10163E-03 180 0.393E-02 0.630E-01
DAV: 15 -0.210241816983E+03 -0.62001E-03 -0.26251E-04 180 0.264E-02 0.415E-01
DAV: 16 -0.210242005367E+03 -0.18838E-03 -0.14090E-04 135 0.153E-02 0.422E-02
DAV: 17 -0.210242537718E+03 -0.53235E-03 -0.13159E-04 144 0.182E-02 0.239E-01
DAV: 18 -0.210242619723E+03 -0.82005E-04 -0.21102E-05 135 0.118E-02 0.186E-01
DAV: 19 -0.210242645577E+03 -0.25853E-04 -0.15522E-05 135 0.675E-03 0.703E-02
DAV: 20 -0.210242767434E+03 -0.12186E-03 -0.11820E-05 135 0.702E-03 0.137E-01
DAV: 21 -0.210242788435E+03 -0.21001E-04 -0.16965E-05 135 0.566E-03 0.970E-03
DAV: 22 -0.210242837297E+03 -0.48862E-04 -0.28228E-06 135 0.520E-03 0.367E-03
DAV: 23 -0.210242868529E+03 -0.31232E-04 -0.24058E-06 135 0.336E-03 0.445E-03
DAV: 24 -0.210242878047E+03 -0.95173E-05 -0.90967E-07 135 0.244E-03
18 F= -.21024288E+03 E0= -.21020000E+03 d E =-.113968E+00
BRION: g(F)= 0.242E+00 g(S)= 0.000E+00 retain N= 15 mean eig=12.38
eig: 71.242 77.584 17.820 5.226 5.475 2.308 2.308 0.644 0.644 0.125
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210007939182E+03 0.23493E+00 -0.11929E+02 144 0.217E+01 0.412E+00
DAV: 2 -0.212451156273E+03 -0.24432E+01 -0.31177E+01 171 0.349E+00 0.166E+01
DAV: 3 -0.210456329010E+03 0.19948E+01 -0.13956E+01 171 0.201E+00 0.532E+00
DAV: 4 -0.210634969746E+03 -0.17864E+00 -0.40365E+00 189 0.133E+00 0.103E+01
DAV: 5 -0.210353154137E+03 0.28182E+00 -0.17411E+00 162 0.636E-01 0.326E+00
DAV: 6 -0.210335503329E+03 0.17651E-01 -0.29470E-02 171 0.328E-01 0.179E+00
DAV: 7 -0.210314739040E+03 0.20764E-01 -0.15649E-01 171 0.477E-01 0.800E-01
DAV: 8 -0.210316954200E+03 -0.22152E-02 -0.10944E-02 189 0.236E-01 0.716E-01
DAV: 9 -0.210315785886E+03 0.11683E-02 -0.20793E-03 180 0.709E-02 0.294E-01
DAV: 10 -0.210316164480E+03 -0.37859E-03 -0.61434E-04 198 0.476E-02 0.229E-01
DAV: 11 -0.210316294689E+03 -0.13021E-03 -0.75449E-04 189 0.489E-02 0.100E-01
DAV: 12 -0.210316404534E+03 -0.10985E-03 -0.11499E-04 144 0.246E-02 0.736E-02
DAV: 13 -0.210316545460E+03 -0.14093E-03 -0.41323E-05 126 0.127E-02 0.557E-02
DAV: 14 -0.210316633705E+03 -0.88245E-04 -0.14905E-05 135 0.924E-03 0.106E-02
DAV: 15 -0.210316815188E+03 -0.18148E-03 -0.21722E-05 126 0.103E-02 0.399E-02
DAV: 16 -0.210316897115E+03 -0.81927E-04 -0.18876E-05 135 0.815E-03 0.399E-02
DAV: 17 -0.210316931461E+03 -0.34346E-04 -0.34464E-06 135 0.597E-03 0.309E-02
DAV: 18 -0.210316975985E+03 -0.44524E-04 -0.10516E-05 135 0.513E-03 0.314E-02
DAV: 19 -0.210316999461E+03 -0.23476E-04 -0.31018E-06 135 0.430E-03 0.117E-03
DAV: 20 -0.210317014715E+03 -0.15254E-04 -0.87255E-07 135 0.239E-03 0.303E-03
DAV: 21 -0.210317024035E+03 -0.93202E-05 -0.57563E-07 135 0.202E-03
19 F= -.21031702E+03 E0= -.21026754E+03 d E =-.741460E-01
BRION: g(F)= 0.153E+00 g(S)= 0.000E+00 retain N= 15 mean eig=11.32
eig: 85.234 60.491 8.961 5.200 2.319 2.319 1.555 0.916 0.469 0.469
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210325078112E+03 -0.80634E-02 -0.60676E+00 171 0.571E+00 0.141E+00
DAV: 2 -0.210921496677E+03 -0.59642E+00 -0.55311E+00 171 0.975E-01 0.103E+01
DAV: 3 -0.210298425971E+03 0.62307E+00 -0.30066E+00 180 0.811E-01 0.104E+00
DAV: 4 -0.210325691538E+03 -0.27266E-01 -0.45904E-02 189 0.420E-01 0.170E+00
DAV: 5 -0.210330223365E+03 -0.45318E-02 -0.19283E-02 171 0.159E-01 0.799E-01
DAV: 6 -0.210329991083E+03 0.23228E-03 -0.36344E-03 180 0.994E-02 0.348E-01
DAV: 7 -0.210329726596E+03 0.26449E-03 -0.18680E-03 180 0.748E-02 0.770E-02
DAV: 8 -0.210329891839E+03 -0.16524E-03 -0.29441E-04 180 0.379E-02 0.967E-02
DAV: 9 -0.210329896917E+03 -0.50776E-05 -0.52189E-05 162 0.170E-02
20 F= -.21032990E+03 E0= -.21028027E+03 d E =-.128729E-01
BRION: g(F)= 0.153E+00 g(S)= 0.000E+00 retain N= 15 mean eig=12.16
eig: 84.452 58.918 20.437 5.569 5.397 1.893 1.893 1.174 0.500 0.500
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210346463854E+03 -0.16572E-01 -0.40088E+01 153 0.132E+01 0.372E+00
DAV: 2 -0.212567867032E+03 -0.22214E+01 -0.27308E+01 180 0.236E+00 0.170E+01
DAV: 3 -0.210323617721E+03 0.22442E+01 -0.12448E+01 162 0.210E+00 0.260E+00
DAV: 4 -0.210636771468E+03 -0.31315E+00 -0.21507E+00 180 0.103E+00 0.934E+00
DAV: 5 -0.210391191368E+03 0.24558E+00 -0.16611E+00 171 0.515E-01 0.269E+00
DAV: 6 -0.210390102829E+03 0.10885E-02 -0.28616E-02 180 0.315E-01 0.179E+00
DAV: 7 -0.210377383780E+03 0.12719E-01 -0.83587E-02 171 0.360E-01 0.224E-01
DAV: 8 -0.210379583258E+03 -0.21995E-02 -0.40916E-03 171 0.154E-01 0.440E-01
DAV: 9 -0.210379681354E+03 -0.98096E-04 -0.85227E-04 180 0.703E-02 0.143E-01
DAV: 10 -0.210379773531E+03 -0.92177E-04 -0.34675E-04 171 0.368E-02 0.638E-02
DAV: 11 -0.210379893852E+03 -0.12032E-03 -0.23853E-04 144 0.210E-02 0.135E-01
DAV: 12 -0.210379910678E+03 -0.16826E-04 -0.14436E-04 135 0.104E-02 0.414E-02
DAV: 13 -0.210379976478E+03 -0.65801E-04 -0.13139E-05 135 0.866E-03 0.572E-02
DAV: 14 -0.210380040909E+03 -0.64431E-04 -0.54706E-05 135 0.811E-03 0.401E-02
DAV: 15 -0.210380086774E+03 -0.45865E-04 -0.88839E-06 135 0.675E-03 0.120E-02
DAV: 16 -0.210380136237E+03 -0.49464E-04 -0.76128E-06 135 0.461E-03 0.152E-02
DAV: 17 -0.210380164468E+03 -0.28230E-04 -0.61746E-06 135 0.427E-03 0.133E-02
DAV: 18 -0.210380185558E+03 -0.21090E-04 -0.31115E-06 135 0.335E-03 0.173E-03
DAV: 19 -0.210380198362E+03 -0.12804E-04 -0.10267E-06 135 0.230E-03 0.494E-03
DAV: 20 -0.210380206561E+03 -0.81989E-05 -0.68758E-07 135 0.174E-03
21 F= -.21038021E+03 E0= -.21033077E+03 d E =-.503096E-01
BRION: g(F)= 0.224E+00 g(S)= 0.000E+00 retain N= 15 mean eig=14.37
eig: 147.319 34.705 19.029 2.910 2.910 3.080 2.154 1.093 0.419 0.480
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210422153145E+03 -0.41955E-01 -0.14219E+01 153 0.829E+00 0.286E+00
DAV: 2 -0.212103821596E+03 -0.16817E+01 -0.19414E+01 180 0.184E+00 0.157E+01
DAV: 3 -0.210352088098E+03 0.17517E+01 -0.82580E+00 162 0.180E+00 0.167E+00
DAV: 4 -0.210520033552E+03 -0.16795E+00 -0.84995E-01 171 0.809E-01 0.685E+00
DAV: 5 -0.210419102729E+03 0.10093E+00 -0.92506E-01 162 0.366E-01 0.189E+00
DAV: 6 -0.210422557600E+03 -0.34549E-02 -0.10488E-02 171 0.242E-01 0.112E+00
DAV: 7 -0.210418962304E+03 0.35953E-02 -0.34723E-02 171 0.220E-01 0.132E-01
DAV: 8 -0.210420109581E+03 -0.11473E-02 -0.15624E-03 171 0.922E-02 0.338E-01
DAV: 9 -0.210419934901E+03 0.17468E-03 -0.70288E-04 171 0.482E-02 0.143E-01
DAV: 10 -0.210419936768E+03 -0.18671E-05 -0.37920E-04 180 0.241E-02 0.296E-02
DAV: 11 -0.210419976822E+03 -0.40054E-04 -0.19551E-05 126 0.108E-02 0.173E-02
DAV: 12 -0.210419996872E+03 -0.20050E-04 -0.13502E-05 135 0.623E-03 0.692E-03
DAV: 13 -0.210420014446E+03 -0.17574E-04 -0.33400E-06 135 0.380E-03 0.179E-02
DAV: 14 -0.210420036516E+03 -0.22070E-04 -0.82818E-06 135 0.406E-03 0.517E-03
DAV: 15 -0.210420054814E+03 -0.18298E-04 -0.27065E-06 135 0.332E-03 0.767E-03
DAV: 16 -0.210420065587E+03 -0.10774E-04 -0.12705E-06 135 0.222E-03 0.226E-03
DAV: 17 -0.210420076011E+03 -0.10424E-04 -0.99454E-07 135 0.178E-03 0.396E-03
DAV: 18 -0.210420082280E+03 -0.62685E-05 -0.63244E-07 135 0.137E-03
22 F= -.21042008E+03 E0= -.21037201E+03 d E =-.398757E-01
BRION: g(F)= 0.325E+00 g(S)= 0.000E+00 retain N= 15 mean eig=17.84
eig: 168.235 36.732 36.732 12.482 2.882 2.882 3.047 1.441 1.334 0.429
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.207149510378E+03 0.32706E+01 -0.46319E+02 144 0.477E+01 0.118E+01
DAV: 2 -0.220417442899E+03 -0.13268E+02 -0.18798E+02 171 0.115E+01 0.185E+01
DAV: 3 -0.212498889628E+03 0.79186E+01 -0.67255E+00 162 0.839E+00 0.129E+01
DAV: 4 -0.211106515762E+03 0.13924E+01 -0.20935E+01 162 0.319E+00 0.145E+01
DAV: 5 -0.211113473416E+03 -0.69577E-02 -0.25332E+01 162 0.181E+00 0.111E+01
DAV: 6 -0.211797346134E+03 -0.68387E+00 -0.95054E-01 180 0.198E+00 0.124E+01
DAV: 7 -0.211739990645E+03 0.57355E-01 -0.28172E+01 225 0.221E+00 0.100E+01
DAV: 8 -0.211404577329E+03 0.33541E+00 -0.49208E-01 171 0.128E+00 0.722E+00
DAV: 9 -0.211319101995E+03 0.85475E-01 -0.29849E-02 180 0.509E-01 0.662E+00
DAV: 10 -0.211277753889E+03 0.41348E-01 -0.36685E-02 198 0.362E-01 0.646E+00
DAV: 11 -0.210965329198E+03 0.31242E+00 -0.37812E-01 189 0.843E-01 0.706E+00
DAV: 12 -0.210672477356E+03 0.29285E+00 -0.51887E-01 180 0.797E-01 0.955E+00
DAV: 13 -0.210464801962E+03 0.20768E+00 -0.21474E-01 171 0.426E-01 0.876E+00
DAV: 14 -0.210261799420E+03 0.20300E+00 -0.12529E+00 180 0.540E-01 0.168E+00
DAV: 15 -0.210419968057E+03 -0.15817E+00 -0.99527E-01 171 0.331E-01 0.593E+00
DAV: 16 -0.210415566985E+03 0.44011E-02 -0.23605E-03 162 0.212E-01 0.590E+00
DAV: 17 -0.210349527378E+03 0.66040E-01 -0.29885E-03 180 0.882E-02 0.503E+00
DAV: 18 -0.210293451560E+03 0.56076E-01 -0.62859E-02 180 0.120E-01 0.224E+00
DAV: 19 -0.210326003447E+03 -0.32552E-01 -0.28896E-01 180 0.162E-01 0.441E+00
DAV: 20 -0.210301593687E+03 0.24410E-01 -0.18356E-02 171 0.178E-01 0.767E-01
DAV: 21 -0.210309593570E+03 -0.79999E-02 -0.42590E-03 162 0.863E-02 0.108E+00
DAV: 22 -0.210307773652E+03 0.18199E-02 -0.67349E-03 162 0.665E-02 0.112E+00
DAV: 23 -0.210306943532E+03 0.83012E-03 -0.52161E-04 162 0.400E-02 0.562E-01
DAV: 24 -0.210307634679E+03 -0.69115E-03 -0.56356E-04 180 0.309E-02 0.497E-01
DAV: 25 -0.210307865511E+03 -0.23083E-03 -0.22176E-03 180 0.399E-02 0.958E-02
DAV: 26 -0.210308446918E+03 -0.58141E-03 -0.13738E-04 180 0.240E-02 0.189E-01
DAV: 27 -0.210308711649E+03 -0.26473E-03 -0.27893E-04 144 0.142E-02 0.256E-01
DAV: 28 -0.210308680615E+03 0.31034E-04 -0.56312E-05 135 0.176E-02 0.778E-02
DAV: 29 -0.210308729256E+03 -0.48641E-04 -0.28750E-05 135 0.937E-03 0.900E-02
DAV: 30 -0.210308744718E+03 -0.15462E-04 -0.13566E-05 135 0.834E-03 0.225E-02
DAV: 31 -0.210308776926E+03 -0.32208E-04 -0.74470E-06 135 0.698E-03 0.442E-02
DAV: 32 -0.210308789319E+03 -0.12393E-04 -0.39688E-06 135 0.575E-03 0.137E-02
DAV: 33 -0.210308800016E+03 -0.10697E-04 -0.13889E-06 135 0.451E-03 0.175E-02
DAV: 34 -0.210308804235E+03 -0.42190E-05 -0.19975E-06 135 0.280E-03
23 F= -.21030880E+03 E0= -.21026363E+03 d E =0.111278E+00
BRION: g(F)= 0.412E-01 g(S)= 0.000E+00 retain N= 15 mean eig=15.85
eig: 129.179 37.083 37.083 20.217 3.341 2.385 2.385 1.478 1.478 1.588
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.210109064499E+03 0.19974E+00 -0.74336E+01 153 0.191E+01 0.322E+00
DAV: 2 -0.212621862023E+03 -0.25128E+01 -0.12868E+01 171 0.326E+00 0.119E+01
DAV: 3 -0.210307625582E+03 0.23142E+01 -0.13196E+00 162 0.158E+00 0.508E+00
DAV: 4 -0.210490876120E+03 -0.18325E+00 -0.41237E+00 180 0.491E-01 0.709E+00
DAV: 5 -0.210327466785E+03 0.16341E+00 -0.21580E+00 162 0.481E-01 0.503E+00
DAV: 6 -0.210386564994E+03 -0.59098E-01 -0.20542E+00 180 0.307E-01 0.548E+00
DAV: 7 -0.210432494128E+03 -0.45929E-01 -0.54912E-02 180 0.244E-01 0.614E+00
DAV: 8 -0.210338510226E+03 0.93984E-01 -0.86276E-03 171 0.199E-01 0.536E+00
DAV: 9 -0.210277006397E+03 0.61504E-01 -0.57300E-01 171 0.143E-01 0.109E+00
DAV: 10 -0.210290143733E+03 -0.13137E-01 -0.18976E-03 180 0.863E-02 0.179E+00
DAV: 11 -0.210283902737E+03 0.62410E-02 -0.30451E-03 171 0.458E-02 0.553E-02