Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
using from now: INCAR
*******************************************************************************
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.
*******************************************************************************
vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 4 types and 451 ions
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 108 x 98 x 80...
creating 32 CUFFT plans with grid size 108 x 98 x 80...
creating 32 CUFFT plans with grid size 108 x 98 x 80...
creating 32 CUFFT plans with grid size 108 x 98 x 80...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.430605933944E+05 0.43061E+05 -0.22132E+06 5648 0.138E+03
DAV: 2 -0.171629414648E+04 -0.44777E+05 -0.43222E+05 5644 0.459E+02
DAV: 3 -0.426966524532E+04 -0.25534E+04 -0.24708E+04 6728 0.983E+01
DAV: 4 -0.435213717682E+04 -0.82472E+02 -0.80989E+02 6176 0.146E+01
DAV: 5 -0.435434830394E+04 -0.22111E+01 -0.21849E+01 6456 0.212E+00 0.293E+02
DAV: 6 -0.412505023955E+04 0.22930E+03 -0.16111E+03 6632 0.329E+01 0.119E+02
DAV: 7 -0.613840965473E+04 -0.20134E+04 -0.52902E+03 7736 0.780E+01 0.294E+02
DAV: 8 -0.421978139004E+04 0.19186E+04 -0.33324E+03 7124 0.400E+01 0.109E+02
DAV: 9 -0.409268674862E+04 0.12709E+03 -0.15366E+03 6684 0.295E+01 0.609E+01
DAV: 10 -0.414588314467E+04 -0.53196E+02 -0.50794E+02 6744 0.259E+01 0.663E+01
DAV: 11 -0.402328062511E+04 0.12260E+03 -0.25867E+02 7160 0.180E+01 0.315E+01
DAV: 12 -0.401004953116E+04 0.13231E+02 -0.92567E+01 6616 0.101E+01 0.237E+01
DAV: 13 -0.401061616208E+04 -0.56663E+00 -0.25082E+01 6616 0.792E+00 0.220E+01
DAV: 14 -0.400470525896E+04 0.59109E+01 -0.11554E+01 6744 0.532E+00 0.166E+01
DAV: 15 -0.400534319670E+04 -0.63794E+00 -0.74339E+00 6424 0.380E+00 0.137E+01
DAV: 16 -0.400485200975E+04 0.49119E+00 -0.73582E+00 6464 0.410E+00 0.891E+00
DAV: 17 -0.400446786726E+04 0.38414E+00 -0.50667E+00 6584 0.376E+00 0.710E+00
DAV: 18 -0.400398132610E+04 0.48654E+00 -0.30636E+00 6760 0.313E+00 0.600E+00
DAV: 19 -0.400325683337E+04 0.72449E+00 -0.13656E+00 6576 0.177E+00 0.348E+00
DAV: 20 -0.400317545154E+04 0.81382E-01 -0.45556E-01 6416 0.853E-01 0.220E+00
DAV: 21 -0.400315155039E+04 0.23901E-01 -0.25007E-01 6440 0.669E-01 0.161E+00
DAV: 22 -0.400313084521E+04 0.20705E-01 -0.16606E-01 6400 0.583E-01 0.122E+00
DAV: 23 -0.400311597445E+04 0.14871E-01 -0.74396E-02 6408 0.397E-01 0.780E-01
DAV: 24 -0.400310897053E+04 0.70039E-02 -0.25318E-02 6384 0.234E-01 0.496E-01
DAV: 25 -0.400310840998E+04 0.56054E-03 -0.84536E-03 6256 0.116E-01 0.388E-01
DAV: 26 -0.400310874279E+04 -0.33281E-03 -0.44812E-03 6280 0.937E-02 0.336E-01
DAV: 27 -0.400310816033E+04 0.58247E-03 -0.31011E-03 6320 0.863E-02 0.236E-01
DAV: 28 -0.400310780492E+04 0.35541E-03 -0.18723E-03 6360 0.620E-02 0.156E-01
DAV: 29 -0.400310768177E+04 0.12314E-03 -0.66689E-04 6352 0.340E-02 0.105E-01
DAV: 30 -0.400310766293E+04 0.18847E-04 -0.26164E-04 5776 0.219E-02 0.793E-02
DAV: 31 -0.400310764888E+04 0.14049E-04 -0.14350E-04 5520 0.172E-02 0.623E-02
DAV: 32 -0.400310762208E+04 0.26794E-04 -0.97140E-05 5368 0.146E-02 0.435E-02
DAV: 33 -0.400310761190E+04 0.10188E-04 -0.55887E-05 5144 0.112E-02 0.295E-02
DAV: 34 -0.400310760379E+04 0.81052E-05 -0.24433E-05 4064 0.724E-03
1 F= -.40031076E+04 E0= -.40030885E+04 d E =-.400311E+04
BRION: g(F)= 0.453E+03 g(S)= 0.397E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.335462303715E+04 0.64848E+03 -0.73882E+04 5248 0.225E+02 0.198E+02
DAV: 2 -0.589216642937E+04 -0.25375E+04 -0.18833E+04 7880 0.931E+01 0.350E+02
DAV: 3 -0.423766533189E+04 0.16545E+04 -0.10353E+04 6972 0.525E+01 0.165E+02
DAV: 4 -0.397523348655E+04 0.26243E+03 -0.39185E+03 7024 0.397E+01 0.123E+02
DAV: 5 -0.401861588512E+04 -0.43382E+02 -0.14283E+03 7088 0.318E+01 0.990E+01
DAV: 6 -0.392025992393E+04 0.98356E+02 -0.50454E+02 7600 0.239E+01 0.768E+01
DAV: 7 -0.393849198210E+04 -0.18232E+02 -0.29239E+02 7376 0.208E+01 0.770E+01
DAV: 8 -0.387179706433E+04 0.66695E+02 -0.15662E+02 7648 0.175E+01 0.618E+01
DAV: 9 -0.383296390841E+04 0.38833E+02 -0.92026E+01 6872 0.107E+01 0.477E+01
DAV: 10 -0.383357806897E+04 -0.61416E+00 -0.39061E+01 6584 0.765E+00 0.399E+01
DAV: 11 -0.384308055543E+04 -0.95025E+01 -0.36696E+01 6744 0.930E+00 0.361E+01
DAV: 12 -0.383267416626E+04 0.10406E+02 -0.37500E+01 6808 0.862E+00 0.279E+01
DAV: 13 -0.383111055257E+04 0.15636E+01 -0.20484E+01 7032 0.683E+00 0.236E+01
DAV: 14 -0.382614170271E+04 0.49688E+01 -0.10043E+01 7416 0.495E+00 0.192E+01
DAV: 15 -0.382552711482E+04 0.61459E+00 -0.30695E+00 6576 0.226E+00 0.166E+01
DAV: 16 -0.382536321363E+04 0.16390E+00 -0.11990E+00 6584 0.154E+00 0.148E+01
DAV: 17 -0.382503249616E+04 0.33072E+00 -0.70411E-01 6592 0.130E+00 0.124E+01
DAV: 18 -0.382474636861E+04 0.28613E+00 -0.69615E-01 6608 0.111E+00 0.874E+00
DAV: 19 -0.382455720391E+04 0.18916E+00 -0.47381E-01 6640 0.905E-01 0.549E+00
DAV: 20 -0.382448199109E+04 0.75213E-01 -0.20736E-01 6544 0.624E-01 0.433E+00
DAV: 21 -0.382445185912E+04 0.30132E-01 -0.85722E-02 6544 0.377E-01 0.361E+00
DAV: 22 -0.382443110298E+04 0.20756E-01 -0.64519E-02 6592 0.339E-01 0.283E+00
DAV: 23 -0.382441295644E+04 0.18147E-01 -0.69411E-02 6624 0.346E-01 0.167E+00
DAV: 24 -0.382439993433E+04 0.13022E-01 -0.51319E-02 6592 0.286E-01 0.667E-01
DAV: 25 -0.382439677342E+04 0.31609E-02 -0.19041E-02 6504 0.162E-01 0.392E-01
DAV: 26 -0.382439608286E+04 0.69055E-03 -0.57638E-03 6488 0.851E-02 0.222E-01
DAV: 27 -0.382439580377E+04 0.27909E-03 -0.21630E-03 6488 0.572E-02 0.135E-01
DAV: 28 -0.382439567662E+04 0.12715E-03 -0.10125E-03 6472 0.428E-02 0.868E-02
DAV: 29 -0.382439559255E+04 0.84067E-04 -0.51788E-04 6416 0.299E-02 0.552E-02
DAV: 30 -0.382439556855E+04 0.24001E-04 -0.19726E-04 5696 0.187E-02 0.360E-02
DAV: 31 -0.382439556019E+04 0.83611E-05 -0.77827E-05 5312 0.125E-02
2 F= -.38243956E+04 E0= -.38244080E+04 d E =0.178712E+03
BRION: g(F)= 0.689E+04 g(S)= 0.117E+02 retain N= 1 mean eig= 0.65
eig: 0.648
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.393295413802E+04 -0.10856E+03 -0.81188E+03 5224 0.472E+01 0.651E+01
DAV: 2 -0.397092010607E+04 -0.37966E+02 -0.66472E+02 6848 0.127E+01 0.431E+01
DAV: 3 -0.395937022659E+04 0.11550E+02 -0.94593E+01 6672 0.941E+00 0.319E+01
DAV: 4 -0.399705575717E+04 -0.37686E+02 -0.95206E+01 6768 0.144E+01 0.393E+01
DAV: 5 -0.396674427797E+04 0.30311E+02 -0.60448E+01 7448 0.113E+01 0.281E+01
DAV: 6 -0.397423197664E+04 -0.74877E+01 -0.37965E+01 7608 0.104E+01 0.289E+01
DAV: 7 -0.395373294595E+04 0.20499E+02 -0.30586E+01 7528 0.794E+00 0.155E+01
DAV: 8 -0.395355241952E+04 0.18053E+00 -0.18305E+01 6608 0.549E+00 0.119E+01
DAV: 9 -0.395283194101E+04 0.72048E+00 -0.90109E+00 6888 0.465E+00 0.825E+00
DAV: 10 -0.395129303015E+04 0.15389E+01 -0.43440E+00 7048 0.353E+00 0.525E+00
DAV: 11 -0.395082742885E+04 0.46560E+00 -0.17766E+00 6584 0.187E+00 0.317E+00
DAV: 12 -0.395078047834E+04 0.46951E-01 -0.72120E-01 6504 0.114E+00 0.255E+00
DAV: 13 -0.395076267220E+04 0.17806E-01 -0.38407E-01 6512 0.867E-01 0.195E+00
DAV: 14 -0.395077757154E+04 -0.14899E-01 -0.25273E-01 7008 0.798E-01 0.146E+00
DAV: 15 -0.395075642140E+04 0.21150E-01 -0.19702E-01 7224 0.792E-01 0.130E+00
DAV: 16 -0.395072881736E+04 0.27604E-01 -0.97900E-02 7216 0.487E-01 0.745E-01
DAV: 17 -0.395071884427E+04 0.99731E-02 -0.36198E-02 6536 0.295E-01 0.393E-01
DAV: 18 -0.395071652207E+04 0.23222E-02 -0.12667E-02 6520 0.158E-01 0.240E-01
DAV: 19 -0.395071604008E+04 0.48199E-03 -0.39862E-03 6576 0.867E-02 0.182E-01
DAV: 20 -0.395071585917E+04 0.18091E-03 -0.18929E-03 6688 0.600E-02 0.116E-01
DAV: 21 -0.395071580111E+04 0.58059E-04 -0.92820E-04 6592 0.410E-02 0.712E-02
DAV: 22 -0.395071575733E+04 0.43788E-04 -0.38694E-04 6032 0.270E-02 0.415E-02
DAV: 23 -0.395071574657E+04 0.10757E-04 -0.13581E-04 5504 0.178E-02 0.304E-02
DAV: 24 -0.395071573395E+04 0.12616E-04 -0.68138E-05 5216 0.123E-02 0.201E-02
DAV: 25 -0.395071573301E+04 0.94203E-06 -0.30346E-05 4544 0.745E-03
3 F= -.39507157E+04 E0= -.39507245E+04 d E =-.126320E+03
BRION: g(F)= 0.287E+04 g(S)= 0.427E+02 retain N= 2 mean eig= 0.52
eig: 0.788 0.249
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.401861302939E+04 -0.67897E+02 -0.55903E+03 5392 0.511E+01 0.529E+01
DAV: 2 -0.405159085897E+04 -0.32978E+02 -0.49880E+02 6596 0.133E+01 0.341E+01
DAV: 3 -0.407840376284E+04 -0.26813E+02 -0.20542E+02 7496 0.183E+01 0.433E+01
DAV: 4 -0.403183881536E+04 0.46565E+02 -0.12488E+02 6712 0.117E+01 0.206E+01
DAV: 5 -0.403520609149E+04 -0.33673E+01 -0.34948E+01 6608 0.707E+00 0.216E+01
DAV: 6 -0.403294971863E+04 0.22564E+01 -0.14744E+01 7072 0.642E+00 0.175E+01
DAV: 7 -0.403016745589E+04 0.27823E+01 -0.91950E+00 7128 0.516E+00 0.150E+01
DAV: 8 -0.403129622978E+04 -0.11288E+01 -0.81107E+00 7064 0.379E+00 0.152E+01
DAV: 9 -0.403043464439E+04 0.86159E+00 -0.68736E+00 7352 0.438E+00 0.112E+01
DAV: 10 -0.402888202713E+04 0.15526E+01 -0.51512E+00 7128 0.360E+00 0.760E+00
DAV: 11 -0.402838595143E+04 0.49608E+00 -0.31776E+00 6928 0.227E+00 0.802E+00
DAV: 12 -0.402790469864E+04 0.48125E+00 -0.80897E-01 6440 0.946E-01 0.354E+00
DAV: 13 -0.402790912471E+04 -0.44261E-02 -0.19788E-01 6528 0.547E-01 0.467E+00
DAV: 14 -0.402784827076E+04 0.60854E-01 -0.89978E-02 6504 0.339E-01 0.270E+00
DAV: 15 -0.402788109736E+04 -0.32827E-01 -0.14592E-01 6592 0.494E-01 0.325E+00
DAV: 16 -0.402781783996E+04 0.63257E-01 -0.15509E-01 6664 0.545E-01 0.103E+00
DAV: 17 -0.402781884630E+04 -0.10063E-02 -0.55640E-02 6520 0.333E-01 0.115E+00
DAV: 18 -0.402781612697E+04 0.27193E-02 -0.19287E-02 6464 0.183E-01 0.104E+00
DAV: 19 -0.402781129457E+04 0.48324E-02 -0.85125E-03 6776 0.109E-01 0.388E-01
DAV: 20 -0.402781164474E+04 -0.35017E-03 -0.47345E-03 6504 0.104E-01 0.268E-01
DAV: 21 -0.402781202972E+04 -0.38498E-03 -0.35491E-03 6496 0.791E-02 0.393E-01
DAV: 22 -0.402781105074E+04 0.97898E-03 -0.16019E-03 6800 0.414E-02 0.102E-01
DAV: 23 -0.402781113274E+04 -0.82004E-04 -0.52827E-04 6104 0.291E-02 0.619E-02
DAV: 24 -0.402781114530E+04 -0.12560E-04 -0.27167E-04 5544 0.231E-02 0.755E-02
DAV: 25 -0.402781110821E+04 0.37089E-04 -0.15008E-04 5584 0.161E-02 0.321E-02
DAV: 26 -0.402781110596E+04 0.22527E-05 -0.59337E-05 5136 0.111E-02
4 F= -.40278111E+04 E0= -.40277972E+04 d E =-.770954E+02
BRION: g(F)= 0.765E+02 g(S)= 0.330E+02 retain N= 3 mean eig= 0.67
eig: 1.187 0.794 0.021
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.420485078425E+04 -0.17704E+03 -0.84880E+03 5128 0.830E+01 0.145E+02
DAV: 2 -0.409759411952E+04 0.10726E+03 -0.71817E+02 5560 0.242E+01 0.361E+01
DAV: 3 -0.465053209405E+04 -0.55294E+03 -0.50231E+02 7500 0.430E+01 0.138E+02
DAV: 4 -0.407638914600E+04 0.57414E+03 -0.57067E+02 7392 0.245E+01 0.304E+01
DAV: 5 -0.407253433843E+04 0.38548E+01 -0.17861E+02 6800 0.102E+01 0.288E+01
DAV: 6 -0.406827454898E+04 0.42598E+01 -0.40157E+01 6240 0.721E+00 0.252E+01
DAV: 7 -0.406659430735E+04 0.16802E+01 -0.13749E+01 6552 0.519E+00 0.216E+01
DAV: 8 -0.406686431205E+04 -0.27000E+00 -0.66356E+00 6680 0.456E+00 0.188E+01
DAV: 9 -0.406570203832E+04 0.11623E+01 -0.45092E+00 7176 0.388E+00 0.155E+01
DAV: 10 -0.406685111977E+04 -0.11491E+01 -0.63183E+00 6552 0.380E+00 0.109E+01
DAV: 11 -0.406576332308E+04 0.10878E+01 -0.55794E+00 6552 0.395E+00 0.551E+00
DAV: 12 -0.406512567778E+04 0.63765E+00 -0.30307E+00 6672 0.307E+00 0.399E+00
DAV: 13 -0.406471701522E+04 0.40866E+00 -0.99860E-01 6616 0.154E+00 0.290E+00
DAV: 14 -0.406462843406E+04 0.88581E-01 -0.24811E-01 6352 0.675E-01 0.141E+00
DAV: 15 -0.406461441620E+04 0.14018E-01 -0.75709E-02 5888 0.299E-01 0.103E+00
DAV: 16 -0.406460927066E+04 0.51455E-02 -0.70933E-02 6080 0.293E-01 0.918E-01
DAV: 17 -0.406460563509E+04 0.36356E-02 -0.39654E-02 6464 0.256E-01 0.591E-01
DAV: 18 -0.406460221278E+04 0.34223E-02 -0.18966E-02 6520 0.182E-01 0.347E-01
DAV: 19 -0.406460121465E+04 0.99813E-03 -0.49947E-03 6448 0.109E-01 0.223E-01
DAV: 20 -0.406460079349E+04 0.42116E-03 -0.17483E-03 6424 0.635E-02 0.147E-01
DAV: 21 -0.406460076042E+04 0.33071E-04 -0.73676E-04 6520 0.384E-02 0.121E-01
DAV: 22 -0.406460065803E+04 0.10240E-03 -0.41020E-04 6368 0.305E-02 0.665E-02
DAV: 23 -0.406460066242E+04 -0.43978E-05 -0.21381E-04 5552 0.232E-02 0.534E-02
DAV: 24 -0.406460064210E+04 0.20320E-04 -0.10666E-04 5376 0.159E-02 0.377E-02
DAV: 25 -0.406460063424E+04 0.78642E-05 -0.30523E-05 4200 0.886E-03
5 F= -.40646006E+04 E0= -.40646096E+04 d E =-.367895E+02
BRION: g(F)= 0.490E+02 g(S)= 0.654E+01 retain N= 4 mean eig= 2.57
eig: 1.695 0.693 0.197 7.682
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409382637861E+04 -0.29226E+02 -0.15221E+03 5152 0.352E+01 0.456E+01
DAV: 2 -0.408119068909E+04 0.12636E+02 -0.10321E+02 5576 0.940E+00 0.149E+01
DAV: 3 -0.416261858267E+04 -0.81428E+02 -0.91845E+01 7504 0.187E+01 0.466E+01
DAV: 4 -0.407620893401E+04 0.86410E+02 -0.63732E+01 7856 0.120E+01 0.819E+00
DAV: 5 -0.407727550694E+04 -0.10666E+01 -0.18093E+01 6528 0.414E+00 0.945E+00
DAV: 6 -0.407699723408E+04 0.27827E+00 -0.46575E+00 6752 0.346E+00 0.829E+00
DAV: 7 -0.407609750092E+04 0.89973E+00 -0.18353E+00 6856 0.228E+00 0.577E+00
DAV: 8 -0.407608162139E+04 0.15880E-01 -0.76774E-01 6520 0.151E+00 0.458E+00
DAV: 9 -0.407611615503E+04 -0.34534E-01 -0.78046E-01 6632 0.164E+00 0.326E+00
DAV: 10 -0.407601847539E+04 0.97680E-01 -0.76137E-01 6504 0.136E+00 0.220E+00
DAV: 11 -0.407596169091E+04 0.56784E-01 -0.33754E-01 6632 0.880E-01 0.140E+00
DAV: 12 -0.407593733237E+04 0.24359E-01 -0.16211E-01 6536 0.667E-01 0.961E-01
DAV: 13 -0.407591601184E+04 0.21321E-01 -0.74179E-02 6720 0.471E-01 0.642E-01
DAV: 14 -0.407591011727E+04 0.58946E-02 -0.34666E-02 6264 0.253E-01 0.441E-01
DAV: 15 -0.407590841985E+04 0.16974E-02 -0.12476E-02 6288 0.153E-01 0.338E-01
DAV: 16 -0.407590806345E+04 0.35640E-03 -0.41018E-03 6448 0.818E-02 0.230E-01
DAV: 17 -0.407590769377E+04 0.36967E-03 -0.23095E-03 6440 0.685E-02 0.142E-01
DAV: 18 -0.407590752196E+04 0.17181E-03 -0.11512E-03 6328 0.491E-02 0.911E-02
DAV: 19 -0.407590742185E+04 0.10011E-03 -0.56964E-04 6288 0.336E-02 0.772E-02
DAV: 20 -0.407590737131E+04 0.50536E-04 -0.19182E-04 5552 0.188E-02 0.587E-02
DAV: 21 -0.407590734507E+04 0.26247E-04 -0.89398E-05 5288 0.122E-02 0.334E-02
DAV: 22 -0.407590734410E+04 0.96665E-06 -0.46119E-05 4872 0.833E-03
6 F= -.40759073E+04 E0= -.40759392E+04 d E =-.113067E+02
BRION: g(F)= 0.194E+02 g(S)= 0.442E+01 retain N= 1 mean eig= 0.27
eig: 0.270
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.410169883677E+04 -0.25791E+02 -0.33645E+03 5128 0.517E+01 0.549E+01
DAV: 2 -0.409174418405E+04 0.99547E+01 -0.20055E+02 5648 0.120E+01 0.146E+01
DAV: 3 -0.413779775527E+04 -0.46054E+02 -0.66679E+01 7400 0.156E+01 0.349E+01
DAV: 4 -0.408821807975E+04 0.49580E+02 -0.47918E+01 7480 0.108E+01 0.906E+00
DAV: 5 -0.408926891836E+04 -0.10508E+01 -0.16518E+01 6704 0.481E+00 0.993E+00
DAV: 6 -0.408864131695E+04 0.62760E+00 -0.57144E+00 6880 0.419E+00 0.901E+00
DAV: 7 -0.408749154410E+04 0.11498E+01 -0.24381E+00 6600 0.264E+00 0.607E+00
DAV: 8 -0.408741814483E+04 0.73399E-01 -0.95423E-01 6776 0.183E+00 0.498E+00
DAV: 9 -0.408744164603E+04 -0.23501E-01 -0.74305E-01 6696 0.151E+00 0.371E+00
DAV: 10 -0.408734918869E+04 0.92457E-01 -0.60583E-01 6496 0.136E+00 0.200E+00
DAV: 11 -0.408734571049E+04 0.34782E-02 -0.40089E-01 6496 0.112E+00 0.168E+00
DAV: 12 -0.408727994007E+04 0.65770E-01 -0.21079E-01 6640 0.835E-01 0.995E-01
DAV: 13 -0.408725395422E+04 0.25986E-01 -0.69665E-02 6528 0.450E-01 0.572E-01
DAV: 14 -0.408725276763E+04 0.11866E-02 -0.22711E-02 6320 0.213E-01 0.457E-01
DAV: 15 -0.408725066437E+04 0.21033E-02 -0.88605E-03 6264 0.135E-01 0.258E-01
DAV: 16 -0.408725076010E+04 -0.95739E-04 -0.29573E-03 6272 0.700E-02 0.151E-01
DAV: 17 -0.408725066774E+04 0.92360E-04 -0.17236E-03 6384 0.593E-02 0.904E-02
DAV: 18 -0.408725062490E+04 0.42849E-04 -0.67242E-04 6400 0.423E-02 0.622E-02
DAV: 19 -0.408725055183E+04 0.73062E-04 -0.28552E-04 5648 0.276E-02 0.327E-02
DAV: 20 -0.408725054773E+04 0.41066E-05 -0.92354E-05 5368 0.141E-02
7 F= -.40872505E+04 E0= -.40873065E+04 d E =-.113432E+02
BRION: g(F)= 0.878E+01 g(S)= 0.143E+01 retain N= 2 mean eig= 2.24
eig: 0.225 4.250
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409361032992E+04 -0.63598E+01 -0.84393E+02 5136 0.258E+01 0.223E+01
DAV: 2 -0.409235459761E+04 0.12557E+01 -0.40283E+01 5712 0.556E+00 0.738E+00
DAV: 3 -0.410611259473E+04 -0.13758E+02 -0.19868E+01 7392 0.861E+00 0.180E+01
DAV: 4 -0.409142495420E+04 0.14688E+02 -0.13543E+01 7584 0.636E+00 0.401E+00
DAV: 5 -0.409145858877E+04 -0.33635E-01 -0.27627E+00 6568 0.217E+00 0.415E+00
DAV: 6 -0.409137270944E+04 0.85879E-01 -0.88289E-01 6608 0.167E+00 0.339E+00
DAV: 7 -0.409122793205E+04 0.14478E+00 -0.35095E-01 6896 0.112E+00 0.235E+00
DAV: 8 -0.409126907558E+04 -0.41144E-01 -0.23598E-01 6512 0.854E-01 0.198E+00
DAV: 9 -0.409132032612E+04 -0.51251E-01 -0.25975E-01 7216 0.105E+00 0.185E+00
DAV: 10 -0.409121729822E+04 0.10303E+00 -0.19032E-01 6936 0.843E-01 0.863E-01
DAV: 11 -0.409121440583E+04 0.28924E-02 -0.70167E-02 6648 0.469E-01 0.732E-01
DAV: 12 -0.409120265613E+04 0.11750E-01 -0.41162E-02 6752 0.368E-01 0.447E-01
DAV: 13 -0.409119766751E+04 0.49886E-02 -0.16474E-02 6544 0.219E-01 0.259E-01
DAV: 14 -0.409119667636E+04 0.99115E-03 -0.55538E-03 6184 0.965E-02 0.215E-01
DAV: 15 -0.409119647921E+04 0.19715E-03 -0.19057E-03 6184 0.522E-02 0.169E-01
DAV: 16 -0.409119643614E+04 0.43073E-04 -0.79068E-04 6312 0.401E-02 0.974E-02
DAV: 17 -0.409119633356E+04 0.10258E-03 -0.59161E-04 6424 0.397E-02 0.553E-02
DAV: 18 -0.409119626738E+04 0.66174E-04 -0.33418E-04 6160 0.263E-02 0.432E-02
DAV: 19 -0.409119624311E+04 0.24274E-04 -0.11349E-04 5320 0.145E-02 0.341E-02
DAV: 20 -0.409119623780E+04 0.53117E-05 -0.24224E-05 3976 0.711E-03
8 F= -.40911962E+04 E0= -.40912574E+04 d E =-.394569E+01
BRION: g(F)= 0.468E+01 g(S)= 0.383E+00 retain N= 1 mean eig= 0.33
eig: 0.325
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409290364273E+04 -0.17074E+01 -0.36223E+02 5136 0.164E+01 0.108E+01
DAV: 2 -0.409332484387E+04 -0.42120E+00 -0.15466E+01 5752 0.301E+00 0.336E+00
DAV: 3 -0.409437481870E+04 -0.10500E+01 -0.22873E+00 7192 0.268E+00 0.531E+00
DAV: 4 -0.409317228251E+04 0.12025E+01 -0.16180E+00 7296 0.242E+00 0.204E+00
DAV: 5 -0.409320959914E+04 -0.37317E-01 -0.55743E-01 6512 0.107E+00 0.215E+00
DAV: 6 -0.409319306943E+04 0.16530E-01 -0.29858E-01 6632 0.106E+00 0.176E+00
DAV: 7 -0.409312830012E+04 0.64769E-01 -0.16917E-01 6752 0.777E-01 0.110E+00
DAV: 8 -0.409312692234E+04 0.13778E-02 -0.70347E-02 6624 0.524E-01 0.924E-01
DAV: 9 -0.409312074154E+04 0.61808E-02 -0.46086E-02 7184 0.430E-01 0.707E-01
DAV: 10 -0.409311300412E+04 0.77374E-02 -0.30447E-02 6528 0.303E-01 0.398E-01
DAV: 11 -0.409311276759E+04 0.23653E-03 -0.12329E-02 6464 0.178E-01 0.281E-01
DAV: 12 -0.409311186942E+04 0.89816E-03 -0.67249E-03 6496 0.145E-01 0.193E-01
DAV: 13 -0.409311100084E+04 0.86859E-03 -0.31520E-03 6584 0.102E-01 0.120E-01
DAV: 14 -0.409311081371E+04 0.18713E-03 -0.13078E-03 6392 0.537E-02 0.840E-02
DAV: 15 -0.409311076247E+04 0.51245E-04 -0.48264E-04 6264 0.290E-02 0.605E-02
DAV: 16 -0.409311075429E+04 0.81806E-05 -0.11876E-04 5368 0.149E-02 0.434E-02
DAV: 17 -0.409311075887E+04 -0.45799E-05 -0.84499E-05 5392 0.139E-02
9 F= -.40931108E+04 E0= -.40931746E+04 d E =-.191452E+01
BRION: g(F)= 0.290E+01 g(S)= 0.235E-01 retain N= 1 mean eig= 0.33
eig: 0.330
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409395669139E+04 -0.84594E+00 -0.19641E+02 5136 0.118E+01 0.547E+00
DAV: 2 -0.409437803833E+04 -0.42135E+00 -0.70484E+00 5880 0.204E+00 0.247E+00
DAV: 3 -0.409491792917E+04 -0.53989E+00 -0.14308E+00 6888 0.204E+00 0.376E+00
DAV: 4 -0.409427399203E+04 0.64394E+00 -0.84462E-01 7272 0.172E+00 0.142E+00
DAV: 5 -0.409429238032E+04 -0.18388E-01 -0.25742E-01 6512 0.721E-01 0.144E+00
DAV: 6 -0.409429250903E+04 -0.12871E-03 -0.15423E-01 6656 0.781E-01 0.127E+00
DAV: 7 -0.409425028807E+04 0.42221E-01 -0.94274E-02 6704 0.594E-01 0.705E-01
DAV: 8 -0.409424763467E+04 0.26534E-02 -0.39033E-02 6544 0.350E-01 0.543E-01
DAV: 9 -0.409424858275E+04 -0.94808E-03 -0.21481E-02 6880 0.315E-01 0.470E-01
DAV: 10 -0.409424176085E+04 0.68219E-02 -0.12767E-02 6856 0.232E-01 0.227E-01
DAV: 11 -0.409424196336E+04 -0.20251E-03 -0.50463E-03 6488 0.104E-01 0.179E-01
DAV: 12 -0.409424148501E+04 0.47835E-03 -0.23678E-03 6464 0.801E-02 0.925E-02
DAV: 13 -0.409424147999E+04 0.50166E-05 -0.10127E-03 6704 0.592E-02 0.779E-02
DAV: 14 -0.409424132029E+04 0.15970E-03 -0.44326E-04 6096 0.411E-02 0.432E-02
DAV: 15 -0.409424128955E+04 0.30741E-04 -0.19686E-04 5544 0.212E-02 0.257E-02
DAV: 16 -0.409424128796E+04 0.15853E-05 -0.53236E-05 5080 0.105E-02
10 F= -.40942413E+04 E0= -.40943036E+04 d E =-.113053E+01
BRION: g(F)= 0.170E+01 g(S)= 0.115E+00 retain N= 2 mean eig= 0.34
eig: 0.361 0.313
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409552514939E+04 -0.12839E+01 -0.11991E+02 5136 0.974E+00 0.916E+00
DAV: 2 -0.409514373442E+04 0.38141E+00 -0.56238E+00 5472 0.212E+00 0.268E+00
DAV: 3 -0.409735496199E+04 -0.22112E+01 -0.35801E+00 7392 0.345E+00 0.705E+00
DAV: 4 -0.409497294942E+04 0.23820E+01 -0.22626E+00 7600 0.273E+00 0.120E+00
DAV: 5 -0.409500478936E+04 -0.31840E-01 -0.36432E-01 6360 0.680E-01 0.179E+00
DAV: 6 -0.409498007612E+04 0.24713E-01 -0.87570E-02 6440 0.536E-01 0.139E+00
DAV: 7 -0.409497095419E+04 0.91219E-02 -0.26657E-02 6368 0.311E-01 0.109E+00
DAV: 8 -0.409497995009E+04 -0.89959E-02 -0.23494E-02 7000 0.303E-01 0.894E-01
DAV: 9 -0.409498234907E+04 -0.23990E-02 -0.34324E-02 6984 0.393E-01 0.643E-01
DAV: 10 -0.409497171417E+04 0.10635E-01 -0.29222E-02 6632 0.319E-01 0.427E-01
DAV: 11 -0.409496806982E+04 0.36443E-02 -0.10043E-02 6488 0.144E-01 0.263E-01
DAV: 12 -0.409496757703E+04 0.49279E-03 -0.35630E-03 6216 0.765E-02 0.147E-01
DAV: 13 -0.409496752576E+04 0.51280E-04 -0.12408E-03 6312 0.571E-02 0.103E-01
DAV: 14 -0.409496735712E+04 0.16863E-03 -0.77908E-04 6304 0.471E-02 0.762E-02
DAV: 15 -0.409496734213E+04 0.14993E-04 -0.43597E-04 6352 0.303E-02 0.746E-02
DAV: 16 -0.409496726473E+04 0.77400E-04 -0.17942E-04 5440 0.212E-02 0.415E-02
DAV: 17 -0.409496723759E+04 0.27136E-04 -0.74967E-05 5264 0.129E-02 0.211E-02
DAV: 18 -0.409496721902E+04 0.18574E-04 -0.41242E-05 4840 0.867E-03 0.154E-02
DAV: 19 -0.409496721617E+04 0.28459E-05 -0.10644E-05 3032 0.443E-03
11 F= -.40949672E+04 E0= -.40950314E+04 d E =-.725928E+00
BRION: g(F)= 0.114E+01 g(S)= 0.124E+00 retain N= 2 mean eig= 1.97
eig: 0.359 3.574
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409583403675E+04 -0.86682E+00 -0.90365E+01 5128 0.845E+00 0.774E+00
DAV: 2 -0.409562329055E+04 0.21075E+00 -0.40968E+00 5568 0.170E+00 0.197E+00
DAV: 3 -0.409653134277E+04 -0.90805E+00 -0.15410E+00 7304 0.227E+00 0.435E+00
DAV: 4 -0.409554951328E+04 0.98183E+00 -0.10871E+00 7520 0.194E+00 0.101E+00
DAV: 5 -0.409556205881E+04 -0.12546E-01 -0.19778E-01 6448 0.536E-01 0.127E+00
DAV: 6 -0.409555775833E+04 0.43005E-02 -0.63349E-02 6536 0.485E-01 0.106E+00
DAV: 7 -0.409554309052E+04 0.14668E-01 -0.25905E-02 6800 0.330E-01 0.771E-01
DAV: 8 -0.409554460402E+04 -0.15135E-02 -0.12195E-02 6520 0.210E-01 0.621E-01
DAV: 9 -0.409554713861E+04 -0.25346E-02 -0.13381E-02 6864 0.242E-01 0.436E-01
DAV: 10 -0.409554373929E+04 0.33993E-02 -0.11688E-02 6616 0.213E-01 0.232E-01
DAV: 11 -0.409554276280E+04 0.97648E-03 -0.49779E-03 6488 0.110E-01 0.157E-01
DAV: 12 -0.409554243704E+04 0.32577E-03 -0.17975E-03 6464 0.632E-02 0.909E-02
DAV: 13 -0.409554243420E+04 0.28402E-05 -0.57092E-04 6560 0.437E-02 0.778E-02
DAV: 14 -0.409554233904E+04 0.95159E-04 -0.37798E-04 6384 0.315E-02 0.547E-02
DAV: 15 -0.409554234913E+04 -0.10090E-04 -0.17173E-04 5528 0.180E-02 0.454E-02
DAV: 16 -0.409554235589E+04 -0.67567E-05 -0.61592E-05 5176 0.125E-02
12 F= -.40955424E+04 E0= -.40956064E+04 d E =-.575140E+00
BRION: g(F)= 0.823E+00 g(S)= 0.488E-01 retain N= 1 mean eig= 0.31
eig: 0.309
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409599330711E+04 -0.45096E+00 -0.75985E+01 5136 0.762E+00 0.403E+00
DAV: 2 -0.409607594989E+04 -0.82643E-01 -0.26155E+00 5496 0.132E+00 0.132E+00
DAV: 3 -0.409628724467E+04 -0.21129E+00 -0.50041E-01 7392 0.120E+00 0.231E+00
DAV: 4 -0.409605394555E+04 0.23330E+00 -0.35011E-01 7496 0.104E+00 0.779E-01
DAV: 5 -0.409605569578E+04 -0.17502E-02 -0.84973E-02 6600 0.408E-01 0.819E-01
DAV: 6 -0.409604735673E+04 0.83390E-02 -0.32660E-02 6456 0.317E-01 0.576E-01
DAV: 7 -0.409604518400E+04 0.21727E-02 -0.13583E-02 6512 0.223E-01 0.422E-01
DAV: 8 -0.409604541805E+04 -0.23405E-03 -0.89816E-03 6728 0.189E-01 0.358E-01
DAV: 9 -0.409604733337E+04 -0.19153E-02 -0.80360E-03 7184 0.200E-01 0.335E-01
DAV: 10 -0.409604327392E+04 0.40595E-02 -0.59036E-03 7256 0.166E-01 0.144E-01
DAV: 11 -0.409604293877E+04 0.33515E-03 -0.20220E-03 6504 0.707E-02 0.102E-01
DAV: 12 -0.409604268951E+04 0.24926E-03 -0.79317E-04 6472 0.421E-02 0.496E-02
DAV: 13 -0.409604266948E+04 0.20031E-04 -0.23150E-04 5928 0.204E-02 0.376E-02
DAV: 14 -0.409604266202E+04 0.74661E-05 -0.80003E-05 5304 0.157E-02
13 F= -.40960427E+04 E0= -.40961063E+04 d E =-.500306E+00
BRION: g(F)= 0.694E+00 g(S)= 0.666E-02 retain N= 1 mean eig= 0.33
eig: 0.330
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409629452496E+04 -0.25186E+00 -0.52008E+01 5136 0.618E+00 0.165E+00
DAV: 2 -0.409643107343E+04 -0.13655E+00 -0.15337E+00 5624 0.961E-01 0.993E-01
DAV: 3 -0.409646612449E+04 -0.35051E-01 -0.16570E-01 6984 0.626E-01 0.117E+00
DAV: 4 -0.409641832092E+04 0.47804E-01 -0.75507E-02 7224 0.500E-01 0.596E-01
DAV: 5 -0.409641878962E+04 -0.46870E-03 -0.33541E-02 6496 0.268E-01 0.550E-01
DAV: 6 -0.409641641697E+04 0.23726E-02 -0.23950E-02 6472 0.266E-01 0.381E-01
DAV: 7 -0.409641440653E+04 0.20104E-02 -0.14512E-02 6528 0.221E-01 0.256E-01
DAV: 8 -0.409641333383E+04 0.10727E-02 -0.62571E-03 6616 0.154E-01 0.199E-01
DAV: 9 -0.409641297332E+04 0.36051E-03 -0.28293E-03 7016 0.112E-01 0.161E-01
DAV: 10 -0.409641212998E+04 0.84333E-03 -0.14421E-03 6856 0.762E-02 0.810E-02
DAV: 11 -0.409641209302E+04 0.36961E-04 -0.60032E-04 6176 0.332E-02 0.610E-02
DAV: 12 -0.409641206268E+04 0.30347E-04 -0.23494E-04 5688 0.254E-02 0.394E-02
DAV: 13 -0.409641206958E+04 -0.69029E-05 -0.13070E-04 5648 0.233E-02 0.368E-02
DAV: 14 -0.409641203806E+04 0.31522E-04 -0.82432E-05 5320 0.170E-02 0.229E-02
DAV: 15 -0.409641202879E+04 0.92676E-05 -0.39931E-05 4736 0.951E-03
14 F= -.40964120E+04 E0= -.40964764E+04 d E =-.369367E+00
BRION: g(F)= 0.563E+00 g(S)= 0.402E-02 retain N= 2 mean eig= 0.39
eig: 0.392 0.392
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409670331367E+04 -0.29128E+00 -0.59545E+01 5136 0.672E+00 0.359E+00
DAV: 2 -0.409678054461E+04 -0.77231E-01 -0.20471E+00 5656 0.115E+00 0.117E+00
DAV: 3 -0.409693099383E+04 -0.15045E+00 -0.34206E-01 7072 0.102E+00 0.192E+00
DAV: 4 -0.409676542356E+04 0.16557E+00 -0.23153E-01 7328 0.935E-01 0.679E-01
DAV: 5 -0.409676752438E+04 -0.21008E-02 -0.65913E-02 6568 0.380E-01 0.694E-01
DAV: 6 -0.409676731671E+04 0.20767E-03 -0.33388E-02 6624 0.363E-01 0.616E-01
DAV: 7 -0.409675777891E+04 0.95378E-02 -0.16900E-02 6872 0.264E-01 0.361E-01
DAV: 8 -0.409675724923E+04 0.52968E-03 -0.66344E-03 6544 0.135E-01 0.276E-01
DAV: 9 -0.409675821667E+04 -0.96744E-03 -0.40563E-03 6696 0.123E-01 0.228E-01
DAV: 10 -0.409675715887E+04 0.10578E-02 -0.31324E-03 7136 0.117E-01 0.127E-01
DAV: 11 -0.409675705359E+04 0.10528E-03 -0.14106E-03 6512 0.648E-02 0.908E-02
DAV: 12 -0.409675690959E+04 0.14400E-03 -0.59882E-04 6464 0.382E-02 0.412E-02
DAV: 13 -0.409675692009E+04 -0.10507E-04 -0.18342E-04 5688 0.212E-02 0.338E-02
DAV: 14 -0.409675691415E+04 0.59482E-05 -0.84079E-05 5448 0.178E-02
15 F= -.40967569E+04 E0= -.40968203E+04 d E =-.344885E+00
BRION: g(F)= 0.479E+00 g(S)= 0.337E-01 retain N= 2 mean eig= 0.33
eig: 0.574 0.083
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409707546503E+04 -0.31854E+00 -0.28118E+01 5136 0.466E+00 0.417E+00
DAV: 2 -0.409700555599E+04 0.69909E-01 -0.12059E+00 5448 0.962E-01 0.117E+00
DAV: 3 -0.409740020331E+04 -0.39465E+00 -0.68577E-01 7392 0.150E+00 0.292E+00
DAV: 4 -0.409697472671E+04 0.42548E+00 -0.46528E-01 7544 0.123E+00 0.550E-01
DAV: 5 -0.409698051779E+04 -0.57911E-02 -0.68469E-02 6376 0.309E-01 0.790E-01
DAV: 6 -0.409697510488E+04 0.54129E-02 -0.18056E-02 6400 0.240E-01 0.603E-01
DAV: 7 -0.409697340545E+04 0.16994E-02 -0.53747E-03 6432 0.143E-01 0.478E-01
DAV: 8 -0.409697453257E+04 -0.11271E-02 -0.46634E-03 6736 0.128E-01 0.366E-01
DAV: 9 -0.409697671730E+04 -0.21847E-02 -0.73295E-03 7264 0.183E-01 0.316E-01
DAV: 10 -0.409697322976E+04 0.34875E-02 -0.62459E-03 7136 0.161E-01 0.173E-01
DAV: 11 -0.409697256422E+04 0.66554E-03 -0.19445E-03 6528 0.680E-02 0.114E-01
DAV: 12 -0.409697241520E+04 0.14902E-03 -0.72111E-04 6352 0.368E-02 0.626E-02
DAV: 13 -0.409697240558E+04 0.96260E-05 -0.21763E-04 6224 0.217E-02 0.425E-02
DAV: 14 -0.409697238832E+04 0.17255E-04 -0.11032E-04 5408 0.189E-02 0.346E-02
DAV: 15 -0.409697237681E+04 0.11516E-04 -0.75559E-05 5248 0.135E-02 0.317E-02
DAV: 16 -0.409697235482E+04 0.21982E-04 -0.28327E-05 4264 0.871E-03 0.168E-02
DAV: 17 -0.409697234551E+04 0.93174E-05 -0.10654E-05 3424 0.576E-03
16 F= -.40969723E+04 E0= -.40970357E+04 d E =-.215431E+00
BRION: g(F)= 0.394E+00 g(S)= 0.169E-01 retain N= 1 mean eig= 0.34
eig: 0.337
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409716821313E+04 -0.19586E+00 -0.39429E+01 5128 0.543E+00 0.264E+00
DAV: 2 -0.409722923110E+04 -0.61018E-01 -0.12722E+00 5480 0.881E-01 0.847E-01
DAV: 3 -0.409725167668E+04 -0.22446E-01 -0.10617E-01 6576 0.498E-01 0.992E-01
DAV: 4 -0.409722668949E+04 0.24987E-01 -0.70939E-02 6760 0.520E-01 0.541E-01
DAV: 5 -0.409722557278E+04 0.11167E-02 -0.33304E-02 6576 0.334E-01 0.517E-01
DAV: 6 -0.409722398981E+04 0.15830E-02 -0.19439E-02 6616 0.278E-01 0.434E-01
DAV: 7 -0.409721924455E+04 0.47453E-02 -0.10778E-02 6864 0.207E-01 0.254E-01
DAV: 8 -0.409721851549E+04 0.72906E-03 -0.42385E-03 6520 0.111E-01 0.181E-01
DAV: 9 -0.409721880499E+04 -0.28950E-03 -0.19265E-03 6968 0.797E-02 0.152E-01
DAV: 10 -0.409721844778E+04 0.35721E-03 -0.14855E-03 7080 0.724E-02 0.899E-02
DAV: 11 -0.409721843507E+04 0.12708E-04 -0.65300E-04 6440 0.431E-02 0.621E-02
DAV: 12 -0.409721838432E+04 0.50751E-04 -0.25156E-04 5736 0.248E-02 0.285E-02
DAV: 13 -0.409721838980E+04 -0.54748E-05 -0.94713E-05 5344 0.141E-02
17 F= -.40972184E+04 E0= -.40972815E+04 d E =-.246044E+00
BRION: g(F)= 0.338E+00 g(S)= 0.282E-02 retain N= 1 mean eig= 0.28
eig: 0.282
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409734241300E+04 -0.12403E+00 -0.27005E+01 5136 0.441E+00 0.112E+00
DAV: 2 -0.409741104245E+04 -0.68629E-01 -0.78044E-01 5584 0.654E-01 0.668E-01
DAV: 3 -0.409741299860E+04 -0.19561E-02 -0.46437E-02 6352 0.274E-01 0.589E-01
DAV: 4 -0.409740870614E+04 0.42925E-02 -0.20345E-02 6344 0.274E-01 0.430E-01
DAV: 5 -0.409740921254E+04 -0.50640E-03 -0.15456E-02 6784 0.240E-01 0.419E-01
DAV: 6 -0.409740782397E+04 0.13886E-02 -0.14164E-02 6568 0.226E-01 0.332E-01
DAV: 7 -0.409740545205E+04 0.23719E-02 -0.93025E-03 6776 0.187E-01 0.211E-01
DAV: 8 -0.409740430440E+04 0.11477E-02 -0.38657E-03 6536 0.106E-01 0.123E-01
DAV: 9 -0.409740406023E+04 0.24417E-03 -0.98947E-04 6464 0.462E-02 0.747E-02
DAV: 10 -0.409740407583E+04 -0.15605E-04 -0.48547E-04 6304 0.357E-02 0.642E-02
DAV: 11 -0.409740401722E+04 0.58612E-04 -0.33475E-04 5752 0.313E-02 0.459E-02
DAV: 12 -0.409740397561E+04 0.41611E-04 -0.16197E-04 5472 0.207E-02 0.278E-02
DAV: 13 -0.409740397735E+04 -0.17351E-05 -0.66571E-05 5240 0.137E-02
18 F= -.40974040E+04 E0= -.40974662E+04 d E =-.185588E+00
BRION: g(F)= 0.316E+00 g(S)= 0.304E-02 retain N= 2 mean eig= 0.26
eig: 0.308 0.209
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409754255028E+04 -0.13857E+00 -0.19636E+01 5128 0.380E+00 0.182E+00
DAV: 2 -0.409757092099E+04 -0.28371E-01 -0.63047E-01 5576 0.650E-01 0.689E-01
DAV: 3 -0.409764239310E+04 -0.71472E-01 -0.16479E-01 7288 0.693E-01 0.130E+00
DAV: 4 -0.409756234878E+04 0.80044E-01 -0.10043E-01 7456 0.573E-01 0.379E-01
DAV: 5 -0.409756372361E+04 -0.13748E-02 -0.21079E-02 6472 0.196E-01 0.418E-01
DAV: 6 -0.409756178005E+04 0.19436E-02 -0.89350E-03 6464 0.173E-01 0.301E-01
DAV: 7 -0.409756089732E+04 0.88273E-03 -0.41510E-03 6616 0.128E-01 0.225E-01
DAV: 8 -0.409756124437E+04 -0.34705E-03 -0.29143E-03 6680 0.107E-01 0.204E-01
DAV: 9 -0.409756104595E+04 0.19842E-03 -0.24866E-03 7264 0.110E-01 0.161E-01
DAV: 10 -0.409756022691E+04 0.81905E-03 -0.15081E-03 6888 0.772E-02 0.722E-02
DAV: 11 -0.409756015199E+04 0.74915E-04 -0.55003E-04 6528 0.374E-02 0.559E-02
DAV: 12 -0.409756007521E+04 0.76778E-04 -0.24384E-04 6000 0.249E-02 0.277E-02
DAV: 13 -0.409756007087E+04 0.43436E-05 -0.70593E-05 5272 0.151E-02
19 F= -.40975601E+04 E0= -.40976223E+04 d E =-.156094E+00
BRION: g(F)= 0.247E+00 g(S)= 0.504E-02 retain N= 2 mean eig= 0.30
eig: 0.304 0.304
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409768866515E+04 -0.12859E+00 -0.22718E+01 5128 0.408E+00 0.214E+00
DAV: 2 -0.409771735728E+04 -0.28692E-01 -0.73195E-01 5544 0.666E-01 0.664E-01
DAV: 3 -0.409774831272E+04 -0.30955E-01 -0.83221E-02 6992 0.497E-01 0.944E-01
DAV: 4 -0.409771393856E+04 0.34374E-01 -0.57608E-02 7256 0.485E-01 0.404E-01
DAV: 5 -0.409771467371E+04 -0.73515E-03 -0.22198E-02 6568 0.243E-01 0.413E-01
DAV: 6 -0.409771406330E+04 0.61041E-03 -0.12627E-02 6720 0.225E-01 0.359E-01
DAV: 7 -0.409771069123E+04 0.33721E-02 -0.65936E-03 6872 0.160E-01 0.203E-01
DAV: 8 -0.409771054251E+04 0.14871E-03 -0.24301E-03 6552 0.850E-02 0.158E-01
DAV: 9 -0.409771071221E+04 -0.16970E-03 -0.13869E-03 7064 0.713E-02 0.133E-01
DAV: 10 -0.409771042511E+04 0.28710E-03 -0.94477E-04 6984 0.584E-02 0.681E-02
DAV: 11 -0.409771046049E+04 -0.35382E-04 -0.40855E-04 6088 0.329E-02 0.501E-02
DAV: 12 -0.409771043184E+04 0.28650E-04 -0.17948E-04 5656 0.213E-02 0.248E-02
DAV: 13 -0.409771043867E+04 -0.68270E-05 -0.64195E-05 5184 0.143E-02
20 F= -.40977104E+04 E0= -.40977720E+04 d E =-.150368E+00
BRION: g(F)= 0.217E+00 g(S)= 0.499E-02 retain N= 1 mean eig= 0.30
eig: 0.301
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409781707511E+04 -0.10664E+00 -0.17369E+01 5128 0.354E+00 0.146E+00
DAV: 2 -0.409784750177E+04 -0.30427E-01 -0.51828E-01 5576 0.569E-01 0.578E-01
DAV: 3 -0.409788412808E+04 -0.36626E-01 -0.91615E-02 7360 0.523E-01 0.975E-01
DAV: 4 -0.409784279729E+04 0.41331E-01 -0.55549E-02 7520 0.444E-01 0.331E-01
DAV: 5 -0.409784343693E+04 -0.63963E-03 -0.14881E-02 6560 0.174E-01 0.344E-01
DAV: 6 -0.409784206571E+04 0.13712E-02 -0.69446E-03 6472 0.151E-01 0.250E-01
DAV: 7 -0.409784140391E+04 0.66180E-03 -0.34265E-03 6760 0.113E-01 0.181E-01
DAV: 8 -0.409784134565E+04 0.58258E-04 -0.20966E-03 6584 0.902E-02 0.154E-01
DAV: 9 -0.409784131309E+04 0.32556E-04 -0.14777E-03 7216 0.839E-02 0.129E-01
DAV: 10 -0.409784079114E+04 0.52195E-03 -0.89902E-04 6824 0.594E-02 0.567E-02
DAV: 11 -0.409784075869E+04 0.32455E-04 -0.34216E-04 5952 0.297E-02 0.458E-02
DAV: 12 -0.409784070142E+04 0.57265E-04 -0.14652E-04 5608 0.202E-02 0.220E-02
DAV: 13 -0.409784069636E+04 0.50570E-05 -0.41823E-05 4552 0.123E-02
21 F= -.40978407E+04 E0= -.40979017E+04 d E =-.130258E+00
BRION: g(F)= 0.191E+00 g(S)= 0.899E-03 retain N= 1 mean eig= 0.36
eig: 0.362
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409792253838E+04 -0.81837E-01 -0.16609E+01 5136 0.342E+00 0.831E-01
DAV: 2 -0.409796391991E+04 -0.41382E-01 -0.45220E-01 5664 0.503E-01 0.512E-01
DAV: 3 -0.409797094506E+04 -0.70251E-02 -0.38223E-02 6776 0.298E-01 0.564E-01
DAV: 4 -0.409796087751E+04 0.10068E-01 -0.16095E-02 7048 0.239E-01 0.306E-01
DAV: 5 -0.409796131494E+04 -0.43743E-03 -0.82669E-03 6496 0.140E-01 0.293E-01
DAV: 6 -0.409796177958E+04 -0.46464E-03 -0.76046E-03 6544 0.166E-01 0.263E-01
DAV: 7 -0.409795991681E+04 0.18628E-02 -0.54957E-03 6728 0.141E-01 0.149E-01
DAV: 8 -0.409795954494E+04 0.37187E-03 -0.21630E-03 6552 0.831E-02 0.101E-01
DAV: 9 -0.409795938071E+04 0.16422E-03 -0.80945E-04 6784 0.559E-02 0.743E-02
DAV: 10 -0.409795923721E+04 0.14350E-03 -0.34691E-04 5992 0.332E-02 0.410E-02
DAV: 11 -0.409795923348E+04 0.37319E-05 -0.14986E-04 5296 0.167E-02 0.321E-02
DAV: 12 -0.409795922343E+04 0.10053E-04 -0.65391E-05 5200 0.133E-02 0.200E-02
DAV: 13 -0.409795922800E+04 -0.45716E-05 -0.34822E-05 4424 0.121E-02
22 F= -.40979592E+04 E0= -.40980200E+04 d E =-.118532E+00
BRION: g(F)= 0.176E+00 g(S)= 0.298E-03 retain N= 2 mean eig= 0.39
eig: 0.388 0.388
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409803443489E+04 -0.75211E-01 -0.14295E+01 5128 0.316E+00 0.113E+00
DAV: 2 -0.409806449221E+04 -0.30057E-01 -0.41027E-01 5664 0.474E-01 0.482E-01
DAV: 3 -0.409806988981E+04 -0.53976E-02 -0.29636E-02 6456 0.264E-01 0.513E-01
DAV: 4 -0.409806325321E+04 0.66366E-02 -0.18088E-02 6664 0.273E-01 0.307E-01
DAV: 5 -0.409806307489E+04 0.17832E-03 -0.10183E-02 6592 0.177E-01 0.295E-01
DAV: 6 -0.409806255982E+04 0.51507E-03 -0.66020E-03 6536 0.156E-01 0.238E-01
DAV: 7 -0.409806119381E+04 0.13660E-02 -0.38626E-03 6816 0.121E-01 0.140E-01
DAV: 8 -0.409806090257E+04 0.29124E-03 -0.15464E-03 6536 0.676E-02 0.921E-02
DAV: 9 -0.409806093486E+04 -0.32286E-04 -0.61509E-04 6872 0.449E-02 0.755E-02
DAV: 10 -0.409806082691E+04 0.10795E-03 -0.41444E-04 6344 0.372E-02 0.456E-02
DAV: 11 -0.409806083898E+04 -0.12069E-04 -0.18825E-04 5552 0.223E-02 0.352E-02
DAV: 12 -0.409806082595E+04 0.13029E-04 -0.77474E-05 5248 0.144E-02 0.170E-02
DAV: 13 -0.409806083174E+04 -0.57865E-05 -0.27392E-05 4288 0.965E-03
23 F= -.40980608E+04 E0= -.40981208E+04 d E =-.101604E+00
BRION: g(F)= 0.158E+00 g(S)= 0.210E-02 retain N= 2 mean eig= 0.30
eig: 0.570 0.021
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409813747062E+04 -0.76645E-01 -0.11296E+01 5128 0.282E+00 0.124E+00
DAV: 2 -0.409815609682E+04 -0.18626E-01 -0.33784E-01 5664 0.459E-01 0.493E-01
DAV: 3 -0.409818603177E+04 -0.29935E-01 -0.71933E-02 7336 0.470E-01 0.873E-01
DAV: 4 -0.409815239573E+04 0.33636E-01 -0.42801E-02 7488 0.393E-01 0.281E-01
DAV: 5 -0.409815281220E+04 -0.41646E-03 -0.10611E-02 6536 0.147E-01 0.290E-01
DAV: 6 -0.409815195470E+04 0.85749E-03 -0.48962E-03 6496 0.127E-01 0.215E-01
DAV: 7 -0.409815138501E+04 0.56969E-03 -0.24638E-03 6736 0.969E-02 0.155E-01
DAV: 8 -0.409815144084E+04 -0.55831E-04 -0.15333E-03 6608 0.778E-02 0.137E-01
DAV: 9 -0.409815128977E+04 0.15107E-03 -0.10979E-03 7184 0.722E-02 0.107E-01
DAV: 10 -0.409815096185E+04 0.32792E-03 -0.64829E-04 6272 0.488E-02 0.505E-02
DAV: 11 -0.409815093096E+04 0.30895E-04 -0.26398E-04 5760 0.262E-02 0.405E-02
DAV: 12 -0.409815088468E+04 0.46273E-04 -0.11843E-04 5472 0.177E-02 0.191E-02
DAV: 13 -0.409815088085E+04 0.38386E-05 -0.31971E-05 4296 0.106E-02
24 F= -.40981509E+04 E0= -.40982105E+04 d E =-.900491E-01
BRION: g(F)= 0.140E+00 g(S)= 0.147E-02 retain N= 1 mean eig= 0.36
eig: 0.363
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409821414604E+04 -0.63261E-01 -0.11793E+01 5128 0.284E+00 0.979E-01
DAV: 2 -0.409823900380E+04 -0.24858E-01 -0.32829E-01 5664 0.417E-01 0.432E-01
DAV: 3 -0.409824234165E+04 -0.33379E-02 -0.22510E-02 6456 0.225E-01 0.442E-01
DAV: 4 -0.409823806433E+04 0.42773E-02 -0.12833E-02 6616 0.233E-01 0.277E-01
DAV: 5 -0.409823791631E+04 0.14803E-03 -0.79967E-03 6624 0.159E-01 0.269E-01
DAV: 6 -0.409823775814E+04 0.15817E-03 -0.57414E-03 6576 0.147E-01 0.225E-01
DAV: 7 -0.409823629461E+04 0.14635E-02 -0.34119E-03 6768 0.113E-01 0.119E-01
DAV: 8 -0.409823607327E+04 0.22133E-03 -0.11996E-03 6496 0.560E-02 0.764E-02
DAV: 9 -0.409823602221E+04 0.51061E-04 -0.33858E-04 6376 0.281E-02 0.472E-02
DAV: 10 -0.409823604701E+04 -0.24798E-04 -0.19254E-04 5584 0.194E-02 0.363E-02
DAV: 11 -0.409823606138E+04 -0.14369E-04 -0.96443E-05 5368 0.175E-02 0.262E-02
DAV: 12 -0.409823605442E+04 0.69611E-05 -0.51752E-05 4648 0.155E-02
25 F= -.40982361E+04 E0= -.40982953E+04 d E =-.851736E-01
BRION: g(F)= 0.133E+00 g(S)= 0.303E-03 retain N= 1 mean eig= 0.29
eig: 0.290
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409828927158E+04 -0.53210E-01 -0.92791E+00 5136 0.248E+00 0.638E-01
DAV: 2 -0.409831108235E+04 -0.21811E-01 -0.24590E-01 5736 0.347E-01 0.379E-01
DAV: 3 -0.409831146400E+04 -0.38164E-03 -0.13962E-02 6320 0.154E-01 0.332E-01
DAV: 4 -0.409831002617E+04 0.14378E-02 -0.65035E-03 6392 0.149E-01 0.241E-01
DAV: 5 -0.409830994941E+04 0.76760E-04 -0.46423E-03 6608 0.124E-01 0.226E-01
DAV: 6 -0.409830929991E+04 0.64950E-03 -0.40169E-03 6448 0.112E-01 0.157E-01
DAV: 7 -0.409830916724E+04 0.13266E-03 -0.26382E-03 6616 0.957E-02 0.125E-01
DAV: 8 -0.409830868114E+04 0.48610E-03 -0.12278E-03 6472 0.656E-02 0.686E-02
DAV: 9 -0.409830859645E+04 0.84689E-04 -0.30838E-04 5864 0.282E-02 0.422E-02
DAV: 10 -0.409830859359E+04 0.28641E-05 -0.14077E-04 5624 0.199E-02 0.334E-02
DAV: 11 -0.409830857792E+04 0.15662E-04 -0.79533E-05 5376 0.161E-02 0.249E-02
DAV: 12 -0.409830856847E+04 0.94514E-05 -0.46170E-05 4960 0.108E-02
26 F= -.40983086E+04 E0= -.40983671E+04 d E =-.725141E-01
BRION: g(F)= 0.124E+00 g(S)= 0.441E-03 retain N= 2 mean eig= 0.27
eig: 0.339 0.193
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409835500433E+04 -0.46426E-01 -0.50581E+00 5128 0.184E+00 0.637E-01
DAV: 2 -0.409836598842E+04 -0.10984E-01 -0.14437E-01 5800 0.282E-01 0.320E-01
DAV: 3 -0.409837238760E+04 -0.63992E-02 -0.20126E-02 7008 0.244E-01 0.450E-01
DAV: 4 -0.409836462723E+04 0.77604E-02 -0.10913E-02 7304 0.206E-01 0.188E-01
DAV: 5 -0.409836471891E+04 -0.91679E-04 -0.38379E-03 6504 0.930E-02 0.182E-01
DAV: 6 -0.409836448576E+04 0.23315E-03 -0.23431E-03 6504 0.873E-02 0.139E-01
DAV: 7 -0.409836419072E+04 0.29505E-03 -0.14243E-03 6760 0.737E-02 0.966E-02
DAV: 8 -0.409836409489E+04 0.95827E-04 -0.75601E-04 6496 0.532E-02 0.752E-02
DAV: 9 -0.409836402092E+04 0.73970E-04 -0.39240E-04 6400 0.414E-02 0.579E-02
DAV: 10 -0.409836392270E+04 0.98218E-04 -0.21636E-04 5744 0.267E-02 0.294E-02
DAV: 11 -0.409836391522E+04 0.74802E-05 -0.87525E-05 5312 0.150E-02
27 F= -.40983639E+04 E0= -.40984222E+04 d E =-.553467E-01
BRION: g(F)= 0.103E+00 g(S)= 0.311E-03 retain N= 2 mean eig= 0.06
eig: 0.091 0.033
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409841850638E+04 -0.54584E-01 -0.10971E+01 5128 0.270E+00 0.736E-01
DAV: 2 -0.409844302675E+04 -0.24520E-01 -0.28382E-01 5728 0.378E-01 0.392E-01
DAV: 3 -0.409844325297E+04 -0.22622E-03 -0.15489E-02 6368 0.155E-01 0.336E-01
DAV: 4 -0.409844198271E+04 0.12703E-02 -0.74964E-03 6368 0.150E-01 0.234E-01
DAV: 5 -0.409844259742E+04 -0.61471E-03 -0.52645E-03 6664 0.142E-01 0.250E-01
DAV: 6 -0.409844135715E+04 0.12403E-02 -0.42306E-03 6584 0.124E-01 0.160E-01
DAV: 7 -0.409844104448E+04 0.31267E-03 -0.23082E-03 6576 0.883E-02 0.113E-01
DAV: 8 -0.409844072028E+04 0.32421E-03 -0.10137E-03 6608 0.594E-02 0.664E-02
DAV: 9 -0.409844064484E+04 0.75436E-04 -0.26795E-04 5944 0.259E-02 0.389E-02
DAV: 10 -0.409844065490E+04 -0.10056E-04 -0.14151E-04 5400 0.151E-02 0.298E-02
DAV: 11 -0.409844066866E+04 -0.13763E-04 -0.70913E-05 5200 0.153E-02 0.243E-02
DAV: 12 -0.409844065739E+04 0.11266E-04 -0.41033E-05 4488 0.137E-02 0.147E-02
DAV: 13 -0.409844065752E+04 -0.12817E-06 -0.15351E-05 3832 0.805E-03
28 F= -.40984407E+04 E0= -.40984984E+04 d E =-.767423E-01
BRION: g(F)= 0.956E-01 g(S)= 0.176E-03 retain N= 2 mean eig= 2.57
eig: 0.346 4.787
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409848617518E+04 -0.45518E-01 -0.73075E+00 5128 0.219E+00 0.552E-01
DAV: 2 -0.409850285727E+04 -0.16682E-01 -0.18799E-01 5792 0.307E-01 0.335E-01
DAV: 3 -0.409850412680E+04 -0.12695E-02 -0.13296E-02 6440 0.160E-01 0.325E-01
DAV: 4 -0.409850190950E+04 0.22173E-02 -0.60591E-03 6624 0.139E-01 0.205E-01
DAV: 5 -0.409850180022E+04 0.10928E-03 -0.32412E-03 6504 0.970E-02 0.191E-01
DAV: 6 -0.409850148333E+04 0.31689E-03 -0.26391E-03 6368 0.904E-02 0.139E-01
DAV: 7 -0.409850134211E+04 0.14122E-03 -0.18731E-03 6520 0.827E-02 0.106E-01
DAV: 8 -0.409850105739E+04 0.28472E-03 -0.98255E-04 6472 0.596E-02 0.678E-02
DAV: 9 -0.409850097822E+04 0.79167E-04 -0.31683E-04 5856 0.351E-02 0.471E-02
DAV: 10 -0.409850092587E+04 0.52353E-04 -0.14614E-04 5616 0.221E-02 0.284E-02
DAV: 11 -0.409850091795E+04 0.79112E-05 -0.70000E-05 5200 0.125E-02
29 F= -.40985009E+04 E0= -.40985582E+04 d E =-.602604E-01
BRION: g(F)= 0.916E-01 g(S)= 0.185E-03 retain N= 2 mean eig= 2.23
eig: 0.298 4.158
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409855030752E+04 -0.49382E-01 -0.11145E+01 5128 0.270E+00 0.633E-01
DAV: 2 -0.409857642283E+04 -0.26115E-01 -0.28446E-01 5784 0.374E-01 0.405E-01
DAV: 3 -0.409857804449E+04 -0.16217E-02 -0.17382E-02 6368 0.186E-01 0.385E-01
DAV: 4 -0.409857511775E+04 0.29267E-02 -0.75979E-03 6512 0.163E-01 0.250E-01
DAV: 5 -0.409857496186E+04 0.15588E-03 -0.44508E-03 6536 0.112E-01 0.231E-01
DAV: 6 -0.409857448012E+04 0.48174E-03 -0.40669E-03 6352 0.103E-01 0.156E-01
DAV: 7 -0.409857438387E+04 0.96250E-04 -0.25889E-03 6472 0.936E-02 0.122E-01
DAV: 8 -0.409857400235E+04 0.38152E-03 -0.12568E-03 6632 0.692E-02 0.786E-02
DAV: 9 -0.409857386896E+04 0.13339E-03 -0.38595E-04 6024 0.374E-02 0.496E-02
DAV: 10 -0.409857383218E+04 0.36784E-04 -0.18192E-04 5784 0.236E-02 0.340E-02
DAV: 11 -0.409857381726E+04 0.14922E-04 -0.94221E-05 5336 0.148E-02 0.252E-02
DAV: 12 -0.409857380895E+04 0.83016E-05 -0.47073E-05 4968 0.981E-03
30 F= -.40985738E+04 E0= -.40986306E+04 d E =-.728910E-01
BRION: g(F)= 0.911E-01 g(S)= 0.928E-04 retain N= 2 mean eig= 0.41
eig: 0.406 0.406
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409859868141E+04 -0.24864E-01 -0.22121E+00 5136 0.115E+00 0.437E-01
DAV: 2 -0.409860338071E+04 -0.46993E-02 -0.62984E-02 5896 0.167E-01 0.217E-01
DAV: 3 -0.409860478091E+04 -0.14002E-02 -0.54753E-03 6504 0.127E-01 0.249E-01
DAV: 4 -0.409860282545E+04 0.19555E-02 -0.37258E-03 6872 0.121E-01 0.135E-01
DAV: 5 -0.409860281806E+04 0.73969E-05 -0.19676E-03 6448 0.674E-02 0.127E-01
DAV: 6 -0.409860259676E+04 0.22129E-03 -0.11819E-03 6360 0.579E-02 0.792E-02
DAV: 7 -0.409860253917E+04 0.57594E-04 -0.58024E-04 6344 0.422E-02 0.545E-02
DAV: 8 -0.409860251863E+04 0.20541E-04 -0.26830E-04 5832 0.321E-02 0.460E-02
DAV: 9 -0.409860250037E+04 0.18259E-04 -0.14051E-04 5800 0.249E-02 0.352E-02
DAV: 10 -0.409860247054E+04 0.29830E-04 -0.78837E-05 5296 0.173E-02 0.196E-02
DAV: 11 -0.409860247527E+04 -0.47281E-05 -0.31912E-05 4648 0.885E-03
31 F= -.40986025E+04 E0= -.40986590E+04 d E =-.286663E-01
BRION: g(F)= 0.817E-01 g(S)= 0.100E-03 retain N= 2 mean eig= 0.51
eig: 0.466 0.550
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409864467723E+04 -0.42207E-01 -0.69035E+00 5128 0.212E+00 0.505E-01
DAV: 2 -0.409866052130E+04 -0.15844E-01 -0.17427E-01 5792 0.293E-01 0.324E-01
DAV: 3 -0.409866165405E+04 -0.11327E-02 -0.11946E-02 6336 0.154E-01 0.311E-01
DAV: 4 -0.409865969925E+04 0.19548E-02 -0.51937E-03 6480 0.134E-01 0.197E-01
DAV: 5 -0.409865953424E+04 0.16501E-03 -0.26886E-03 6568 0.913E-02 0.178E-01
DAV: 6 -0.409865911555E+04 0.41869E-03 -0.22298E-03 6352 0.766E-02 0.115E-01
DAV: 7 -0.409865896472E+04 0.15083E-03 -0.13662E-03 6408 0.582E-02 0.699E-02
DAV: 8 -0.409865896371E+04 0.10135E-05 -0.55358E-04 6560 0.441E-02 0.646E-02
DAV: 9 -0.409865885044E+04 0.11327E-03 -0.25104E-04 5888 0.311E-02 0.384E-02
DAV: 10 -0.409865883857E+04 0.11873E-04 -0.11033E-04 5536 0.204E-02 0.306E-02
DAV: 11 -0.409865882034E+04 0.18228E-04 -0.67719E-05 5280 0.144E-02 0.221E-02
DAV: 12 -0.409865881038E+04 0.99578E-05 -0.34320E-05 4640 0.876E-03
32 F= -.40986588E+04 E0= -.40987149E+04 d E =-.563351E-01
BRION: g(F)= 0.734E-01 g(S)= 0.113E-03 retain N= 2 mean eig= 1.35
eig: 0.314 2.390
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409869496984E+04 -0.36150E-01 -0.53360E+00 5128 0.185E+00 0.453E-01
DAV: 2 -0.409870711957E+04 -0.12150E-01 -0.13436E-01 5760 0.252E-01 0.276E-01
DAV: 3 -0.409870731024E+04 -0.19067E-03 -0.70814E-03 6392 0.111E-01 0.239E-01
DAV: 4 -0.409870661762E+04 0.69262E-03 -0.32657E-03 6432 0.105E-01 0.172E-01
DAV: 5 -0.409870658321E+04 0.34406E-04 -0.22395E-03 6600 0.882E-02 0.164E-01
DAV: 6 -0.409870616420E+04 0.41902E-03 -0.19868E-03 6392 0.738E-02 0.102E-01
DAV: 7 -0.409870612249E+04 0.41703E-04 -0.11184E-03 6392 0.575E-02 0.774E-02
DAV: 8 -0.409870598254E+04 0.13995E-03 -0.48719E-04 6256 0.432E-02 0.499E-02
DAV: 9 -0.409870592228E+04 0.60260E-04 -0.13570E-04 5432 0.203E-02 0.281E-02
DAV: 10 -0.409870592394E+04 -0.16537E-05 -0.66075E-05 5064 0.117E-02
33 F= -.40987059E+04 E0= -.40987616E+04 d E =-.471136E-01
BRION: g(F)= 0.699E-01 g(S)= 0.219E-04 retain N= 2 mean eig= 0.49
eig: 0.013 0.977
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409874948537E+04 -0.43563E-01 -0.12447E+01 5136 0.281E+00 0.657E-01
DAV: 2 -0.409877809712E+04 -0.28612E-01 -0.30531E-01 5784 0.381E-01 0.430E-01
DAV: 3 -0.409878081507E+04 -0.27179E-02 -0.20598E-02 6472 0.223E-01 0.427E-01
DAV: 4 -0.409877629183E+04 0.45232E-02 -0.96735E-03 6600 0.191E-01 0.257E-01
DAV: 5 -0.409877617876E+04 0.11307E-03 -0.49081E-03 6512 0.118E-01 0.239E-01
DAV: 6 -0.409877683793E+04 -0.65917E-03 -0.47195E-03 6568 0.134E-01 0.231E-01
DAV: 7 -0.409877524373E+04 0.15942E-02 -0.36863E-03 6712 0.116E-01 0.114E-01
DAV: 8 -0.409877503826E+04 0.20548E-03 -0.14261E-03 6448 0.632E-02 0.739E-02
DAV: 9 -0.409877497551E+04 0.62745E-04 -0.49142E-04 6536 0.378E-02 0.555E-02
DAV: 10 -0.409877490136E+04 0.74153E-04 -0.19994E-04 5768 0.241E-02 0.329E-02
DAV: 11 -0.409877489302E+04 0.83418E-05 -0.73897E-05 5288 0.128E-02
34 F= -.40987749E+04 E0= -.40988298E+04 d E =-.689691E-01
BRION: g(F)= 0.703E-01 g(S)= 0.703E-04 retain N= 2 mean eig= 0.44
eig: 0.419 0.460
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409879510482E+04 -0.20203E-01 -0.16529E+00 5128 0.100E+00 0.349E-01
DAV: 2 -0.409879896395E+04 -0.38591E-02 -0.48473E-02 5816 0.148E-01 0.193E-01
DAV: 3 -0.409879971752E+04 -0.75357E-03 -0.44071E-03 6440 0.103E-01 0.209E-01
DAV: 4 -0.409879866683E+04 0.10507E-02 -0.24943E-03 6704 0.978E-02 0.127E-01
DAV: 5 -0.409879870536E+04 -0.38528E-04 -0.13684E-03 6480 0.665E-02 0.123E-01
DAV: 6 -0.409879872588E+04 -0.20518E-04 -0.12338E-03 6616 0.702E-02 0.112E-01
DAV: 7 -0.409879834753E+04 0.37835E-03 -0.84123E-04 6328 0.551E-02 0.522E-02
DAV: 8 -0.409879832836E+04 0.19173E-04 -0.31764E-04 5760 0.303E-02 0.422E-02
DAV: 9 -0.409879829374E+04 0.34619E-04 -0.13078E-04 5776 0.207E-02 0.296E-02
DAV: 10 -0.409879827353E+04 0.20213E-04 -0.60216E-05 5072 0.130E-02 0.177E-02
DAV: 11 -0.409879826853E+04 0.49974E-05 -0.27091E-05 4424 0.776E-03
35 F= -.40987983E+04 E0= -.40988531E+04 d E =-.233755E-01
BRION: g(F)= 0.690E-01 g(S)= 0.140E-03 retain N= 2 mean eig= 0.32
eig: 0.139 0.509
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409883013579E+04 -0.31862E-01 -0.47106E+00 5128 0.172E+00 0.456E-01
DAV: 2 -0.409884066905E+04 -0.10533E-01 -0.11980E-01 5776 0.234E-01 0.268E-01
DAV: 3 -0.409884072835E+04 -0.59301E-04 -0.64277E-03 6384 0.100E-01 0.229E-01
DAV: 4 -0.409884028485E+04 0.44350E-03 -0.34350E-03 6432 0.102E-01 0.172E-01
DAV: 5 -0.409884029771E+04 -0.12860E-04 -0.23324E-03 6680 0.951E-02 0.168E-01
DAV: 6 -0.409884020672E+04 0.90987E-04 -0.22074E-03 6560 0.924E-02 0.143E-01
DAV: 7 -0.409883963991E+04 0.56681E-03 -0.14825E-03 6656 0.718E-02 0.735E-02
DAV: 8 -0.409883953172E+04 0.10819E-03 -0.51515E-04 6288 0.371E-02 0.445E-02
DAV: 9 -0.409883950622E+04 0.25500E-04 -0.12979E-04 5440 0.172E-02 0.291E-02
DAV: 10 -0.409883951116E+04 -0.49401E-05 -0.65810E-05 5264 0.136E-02
36 F= -.40988395E+04 E0= -.40988938E+04 d E =-.412426E-01
BRION: g(F)= 0.608E-01 g(S)= 0.402E-04 retain N= 2 mean eig= 1.61
eig: 0.272 2.947
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409886732187E+04 -0.27816E-01 -0.34809E+00 5136 0.148E+00 0.365E-01
DAV: 2 -0.409887530613E+04 -0.79843E-02 -0.87322E-02 5760 0.202E-01 0.235E-01
DAV: 3 -0.409887569317E+04 -0.38704E-03 -0.56400E-03 6432 0.105E-01 0.215E-01
DAV: 4 -0.409887488840E+04 0.80477E-03 -0.26336E-03 6456 0.941E-02 0.143E-01
DAV: 5 -0.409887473754E+04 0.15086E-03 -0.13578E-03 6440 0.674E-02 0.127E-01
DAV: 6 -0.409887453146E+04 0.20608E-03 -0.11817E-03 6176 0.541E-02 0.788E-02
DAV: 7 -0.409887445014E+04 0.81315E-04 -0.67808E-04 6208 0.422E-02 0.499E-02
DAV: 8 -0.409887443024E+04 0.19908E-04 -0.25097E-04 5760 0.281E-02 0.402E-02
DAV: 9 -0.409887438783E+04 0.42406E-04 -0.10326E-04 5464 0.190E-02 0.240E-02
DAV: 10 -0.409887439185E+04 -0.40218E-05 -0.45527E-05 4736 0.136E-02
37 F= -.40988744E+04 E0= -.40989284E+04 d E =-.348807E-01
BRION: g(F)= 0.565E-01 g(S)= 0.629E-04 retain N= 2 mean eig= 2.62
eig: 0.254 4.977
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409890990835E+04 -0.35521E-01 -0.80745E+00 5128 0.226E+00 0.520E-01
DAV: 2 -0.409892863203E+04 -0.18724E-01 -0.20071E-01 5792 0.307E-01 0.342E-01
DAV: 3 -0.409892981110E+04 -0.11791E-02 -0.11612E-02 6376 0.157E-01 0.321E-01
DAV: 4 -0.409892804837E+04 0.17627E-02 -0.56901E-03 6520 0.148E-01 0.223E-01
DAV: 5 -0.409892790055E+04 0.14782E-03 -0.31873E-03 6632 0.108E-01 0.205E-01
DAV: 6 -0.409892811758E+04 -0.21703E-03 -0.31877E-03 6688 0.114E-01 0.195E-01
DAV: 7 -0.409892698687E+04 0.11307E-02 -0.25395E-03 6488 0.909E-02 0.846E-02
DAV: 8 -0.409892693934E+04 0.47528E-04 -0.91740E-04 6312 0.449E-02 0.599E-02
DAV: 9 -0.409892689466E+04 0.44676E-04 -0.26579E-04 5624 0.283E-02 0.423E-02
DAV: 10 -0.409892686661E+04 0.28053E-04 -0.12017E-04 5608 0.189E-02 0.285E-02
DAV: 11 -0.409892686087E+04 0.57436E-05 -0.58451E-05 5144 0.122E-02
38 F= -.40989269E+04 E0= -.40989804E+04 d E =-.524690E-01
BRION: g(F)= 0.558E-01 g(S)= 0.146E-04 retain N= 2 mean eig= 0.60
eig: 0.056 1.138
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409895071630E+04 -0.23850E-01 -0.31609E+00 5136 0.139E+00 0.372E-01
DAV: 2 -0.409895807100E+04 -0.73547E-02 -0.80947E-02 5816 0.192E-01 0.233E-01
DAV: 3 -0.409895890266E+04 -0.83166E-03 -0.57856E-03 6448 0.119E-01 0.235E-01
DAV: 4 -0.409895752957E+04 0.13731E-02 -0.29963E-03 6744 0.107E-01 0.142E-01
DAV: 5 -0.409895746535E+04 0.64227E-04 -0.16225E-03 6400 0.680E-02 0.132E-01
DAV: 6 -0.409895769237E+04 -0.22702E-03 -0.15667E-03 6416 0.759E-02 0.132E-01
DAV: 7 -0.409895717982E+04 0.51255E-03 -0.11643E-03 6448 0.661E-02 0.655E-02
DAV: 8 -0.409895709198E+04 0.87846E-04 -0.41160E-04 5960 0.332E-02 0.371E-02
DAV: 9 -0.409895708427E+04 0.77101E-05 -0.11063E-04 5472 0.178E-02 0.287E-02
DAV: 10 -0.409895706809E+04 0.16176E-04 -0.54915E-05 5048 0.134E-02 0.185E-02
DAV: 11 -0.409895706605E+04 0.20407E-05 -0.24927E-05 4384 0.765E-03
39 F= -.40989571E+04 E0= -.40990102E+04 d E =-.302052E-01
BRION: g(F)= 0.569E-01 g(S)= 0.309E-04 retain N= 2 mean eig= 0.36
eig: 0.364 0.364
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409898164720E+04 -0.24579E-01 -0.28376E+00 5128 0.134E+00 0.340E-01
DAV: 2 -0.409898834973E+04 -0.67025E-02 -0.73626E-02 5784 0.188E-01 0.223E-01
DAV: 3 -0.409898905424E+04 -0.70451E-03 -0.56962E-03 6424 0.114E-01 0.223E-01
DAV: 4 -0.409898793788E+04 0.11164E-02 -0.25572E-03 6560 0.985E-02 0.136E-01
DAV: 5 -0.409898784965E+04 0.88229E-04 -0.12333E-03 6432 0.638E-02 0.121E-01
DAV: 6 -0.409898803869E+04 -0.18904E-03 -0.12396E-03 6488 0.685E-02 0.120E-01
DAV: 7 -0.409898763713E+04 0.40156E-03 -0.10298E-03 6528 0.623E-02 0.648E-02
DAV: 8 -0.409898755185E+04 0.85275E-04 -0.41847E-04 5992 0.341E-02 0.411E-02
DAV: 9 -0.409898751846E+04 0.33393E-04 -0.11215E-04 5440 0.167E-02 0.256E-02
DAV: 10 -0.409898751616E+04 0.23003E-05 -0.48490E-05 4872 0.107E-02
40 F= -.40989875E+04 E0= -.40990404E+04 d E =-.304501E-01
BRION: g(F)= 0.521E-01 g(S)= 0.716E-04 retain N= 2 mean eig= 0.78
eig: 0.289 1.278
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409901016157E+04 -0.22643E-01 -0.24351E+00 5128 0.124E+00 0.321E-01
DAV: 2 -0.409901578422E+04 -0.56226E-02 -0.62362E-02 5760 0.171E-01 0.195E-01
DAV: 3 -0.409901608050E+04 -0.29628E-03 -0.37363E-03 6496 0.884E-02 0.181E-01
DAV: 4 -0.409901554791E+04 0.53259E-03 -0.18335E-03 6432 0.818E-02 0.122E-01
DAV: 5 -0.409901544490E+04 0.10301E-03 -0.10685E-03 6424 0.591E-02 0.108E-01
DAV: 6 -0.409901531862E+04 0.12628E-03 -0.86482E-04 6144 0.451E-02 0.685E-02
DAV: 7 -0.409901530989E+04 0.87279E-05 -0.48828E-04 5704 0.396E-02 0.534E-02
DAV: 8 -0.409901524399E+04 0.65895E-04 -0.21812E-04 5784 0.293E-02 0.345E-02
DAV: 9 -0.409901521772E+04 0.26271E-04 -0.64823E-05 5200 0.143E-02 0.196E-02
DAV: 10 -0.409901521941E+04 -0.16903E-05 -0.30697E-05 4528 0.833E-03
41 F= -.40990152E+04 E0= -.40990677E+04 d E =-.277033E-01
BRION: g(F)= 0.491E-01 g(S)= 0.422E-04 retain N= 2 mean eig= 2.46
eig: 0.262 4.667
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409904486749E+04 -0.29650E-01 -0.55533E+00 5128 0.187E+00 0.437E-01
DAV: 2 -0.409905795992E+04 -0.13092E-01 -0.13769E-01 5792 0.258E-01 0.301E-01
DAV: 3 -0.409905970393E+04 -0.17440E-02 -0.10456E-02 6504 0.172E-01 0.310E-01
DAV: 4 -0.409905691210E+04 0.27918E-02 -0.47362E-03 6648 0.140E-01 0.173E-01
DAV: 5 -0.409905677108E+04 0.14102E-03 -0.21362E-03 6416 0.737E-02 0.155E-01
DAV: 6 -0.409905694622E+04 -0.17514E-03 -0.18327E-03 6480 0.774E-02 0.140E-01
DAV: 7 -0.409905650808E+04 0.43813E-03 -0.14380E-03 6664 0.746E-02 0.829E-02
DAV: 8 -0.409905634104E+04 0.16704E-03 -0.62685E-04 6392 0.439E-02 0.470E-02
DAV: 9 -0.409905630212E+04 0.38929E-04 -0.16263E-04 5488 0.206E-02 0.304E-02
DAV: 10 -0.409905629710E+04 0.50123E-05 -0.65180E-05 5216 0.146E-02
42 F= -.40990563E+04 E0= -.40991083E+04 d E =-.410777E-01
BRION: g(F)= 0.470E-01 g(S)= 0.385E-04 retain N= 2 mean eig= 2.69
eig: 0.146 5.242
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409908602405E+04 -0.29722E-01 -0.68658E+00 5128 0.209E+00 0.498E-01
DAV: 2 -0.409910244776E+04 -0.16424E-01 -0.17412E-01 5776 0.290E-01 0.336E-01
DAV: 3 -0.409910432001E+04 -0.18722E-02 -0.12822E-02 6480 0.181E-01 0.336E-01
DAV: 4 -0.409910144712E+04 0.28729E-02 -0.56484E-03 6544 0.151E-01 0.199E-01
DAV: 5 -0.409910119600E+04 0.25112E-03 -0.25404E-03 6464 0.857E-02 0.173E-01
DAV: 6 -0.409910117057E+04 0.25434E-04 -0.21152E-03 6440 0.774E-02 0.132E-01
DAV: 7 -0.409910099463E+04 0.17593E-03 -0.16135E-03 6624 0.766E-02 0.961E-02
DAV: 8 -0.409910079659E+04 0.19805E-03 -0.81545E-04 6448 0.550E-02 0.631E-02
DAV: 9 -0.409910072145E+04 0.75142E-04 -0.27961E-04 5896 0.317E-02 0.423E-02
DAV: 10 -0.409910068469E+04 0.36757E-04 -0.12931E-04 5664 0.195E-02 0.262E-02
DAV: 11 -0.409910068341E+04 0.12823E-05 -0.60033E-05 5160 0.120E-02
43 F= -.40991007E+04 E0= -.40991523E+04 d E =-.443863E-01
BRION: g(F)= 0.499E-01 g(S)= 0.502E-04 retain N= 2 mean eig= 2.35
eig: 0.296 4.411
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409912582798E+04 -0.25143E-01 -0.45532E+00 5136 0.169E+00 0.427E-01
DAV: 2 -0.409913667648E+04 -0.10848E-01 -0.11732E-01 5824 0.234E-01 0.279E-01
DAV: 3 -0.409913795857E+04 -0.12821E-02 -0.83621E-03 6464 0.145E-01 0.283E-01
DAV: 4 -0.409913584272E+04 0.21158E-02 -0.41983E-03 6736 0.126E-01 0.167E-01
DAV: 5 -0.409913569506E+04 0.14766E-03 -0.21161E-03 6432 0.739E-02 0.150E-01
DAV: 6 -0.409913568871E+04 0.63495E-05 -0.17292E-03 6344 0.716E-02 0.119E-01
DAV: 7 -0.409913546334E+04 0.22538E-03 -0.12129E-03 6464 0.654E-02 0.786E-02
DAV: 8 -0.409913531734E+04 0.14600E-03 -0.51734E-04 6224 0.428E-02 0.478E-02
DAV: 9 -0.409913529236E+04 0.24985E-04 -0.17227E-04 5792 0.247E-02 0.368E-02
DAV: 10 -0.409913526031E+04 0.32049E-04 -0.88103E-05 5472 0.168E-02 0.218E-02
DAV: 11 -0.409913525936E+04 0.94494E-06 -0.42188E-05 4912 0.933E-03
44 F= -.40991353E+04 E0= -.40991864E+04 d E =-.345760E-01
BRION: g(F)= 0.485E-01 g(S)= 0.811E-04 retain N= 2 mean eig= 0.32
eig: 0.317 0.317
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409914342895E+04 -0.81686E-02 -0.41222E-01 5140 0.480E-01 0.256E-01
DAV: 2 -0.409914418005E+04 -0.75109E-03 -0.13719E-02 5944 0.788E-02 0.116E-01
DAV: 3 -0.409914471194E+04 -0.53189E-03 -0.20955E-03 6688 0.746E-02 0.146E-01
DAV: 4 -0.409914399855E+04 0.71339E-03 -0.13021E-03 7168 0.691E-02 0.716E-02
DAV: 5 -0.409914399209E+04 0.64626E-05 -0.55503E-04 6240 0.388E-02 0.699E-02
DAV: 6 -0.409914389639E+04 0.95702E-04 -0.30523E-04 5536 0.306E-02 0.426E-02
DAV: 7 -0.409914388482E+04 0.11567E-04 -0.15117E-04 5568 0.223E-02 0.322E-02
DAV: 8 -0.409914387654E+04 0.82782E-05 -0.89351E-05 5464 0.190E-02
45 F= -.40991439E+04 E0= -.40991949E+04 d E =-.861718E-02
BRION: g(F)= 0.445E-01 g(S)= 0.531E-04 retain N= 2 mean eig= 0.33
eig: 0.341 0.324
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409916870621E+04 -0.24821E-01 -0.40936E+00 5128 0.162E+00 0.372E-01
DAV: 2 -0.409917859418E+04 -0.98880E-02 -0.10331E-01 5800 0.227E-01 0.264E-01
DAV: 3 -0.409918134890E+04 -0.27547E-02 -0.89724E-03 6864 0.174E-01 0.316E-01
DAV: 4 -0.409917792955E+04 0.34193E-02 -0.46602E-03 6960 0.144E-01 0.167E-01
DAV: 5 -0.409917770248E+04 0.22707E-03 -0.16894E-03 6448 0.605E-02 0.133E-01
DAV: 6 -0.409917777929E+04 -0.76815E-04 -0.13919E-03 6528 0.609E-02 0.116E-01
DAV: 7 -0.409917751828E+04 0.26102E-03 -0.11192E-03 6464 0.568E-02 0.617E-02
DAV: 8 -0.409917745109E+04 0.67187E-04 -0.43698E-04 6136 0.361E-02 0.423E-02
DAV: 9 -0.409917741544E+04 0.35652E-04 -0.12299E-04 5384 0.191E-02 0.267E-02
DAV: 10 -0.409917741243E+04 0.30089E-05 -0.45755E-05 4864 0.118E-02
46 F= -.40991774E+04 E0= -.40992282E+04 d E =-.335359E-01
BRION: g(F)= 0.403E-01 g(S)= 0.178E-04 retain N= 3 mean eig= 0.94
eig: 1.905 0.302 0.599
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409885260417E+04 0.32481E+00 -0.25080E+02 5128 0.127E+01 0.320E+00
DAV: 2 -0.409946851703E+04 -0.61591E+00 -0.65628E+00 5720 0.178E+00 0.195E+00
DAV: 3 -0.409954293278E+04 -0.74416E-01 -0.45310E-01 6456 0.103E+00 0.204E+00
DAV: 4 -0.409943559902E+04 0.10733E+00 -0.20596E-01 6656 0.891E-01 0.118E+00
DAV: 5 -0.409942956683E+04 0.60322E-02 -0.89303E-02 6496 0.506E-01 0.106E+00
DAV: 6 -0.409942162309E+04 0.79437E-02 -0.67465E-02 6408 0.433E-01 0.753E-01
DAV: 7 -0.409941730161E+04 0.43215E-02 -0.49778E-02 6488 0.395E-01 0.505E-01
DAV: 8 -0.409941424488E+04 0.30567E-02 -0.26992E-02 6648 0.313E-01 0.397E-01
DAV: 9 -0.409941114854E+04 0.30963E-02 -0.11069E-02 6896 0.214E-01 0.272E-01
DAV: 10 -0.409940909361E+04 0.20549E-02 -0.50602E-03 6856 0.132E-01 0.148E-01
DAV: 11 -0.409940900907E+04 0.84535E-04 -0.19859E-03 6456 0.712E-02 0.121E-01
DAV: 12 -0.409940886663E+04 0.14244E-03 -0.10239E-03 6432 0.540E-02 0.751E-02
DAV: 13 -0.409940887824E+04 -0.11607E-04 -0.62849E-04 6416 0.463E-02 0.660E-02
DAV: 14 -0.409940876996E+04 0.10828E-03 -0.31010E-04 5808 0.326E-02 0.404E-02
DAV: 15 -0.409940873926E+04 0.30699E-04 -0.13325E-04 5480 0.165E-02 0.172E-02
DAV: 16 -0.409940873925E+04 0.86147E-08 -0.34796E-05 4720 0.810E-03
47 F= -.40994087E+04 E0= -.40994569E+04 d E =-.231327E+00
BRION: g(F)= 0.367E-01 g(S)= 0.282E-02 retain N= 3 mean eig= 1.77
eig: 0.358 0.358 4.590
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409934345730E+04 0.65282E-01 -0.16724E+01 5128 0.331E+00 0.168E+00
DAV: 2 -0.409936909179E+04 -0.25634E-01 -0.48693E-01 5808 0.540E-01 0.664E-01
DAV: 3 -0.409943541833E+04 -0.66327E-01 -0.15468E-01 7248 0.690E-01 0.126E+00
DAV: 4 -0.409936142018E+04 0.73998E-01 -0.89461E-02 7480 0.569E-01 0.377E-01
DAV: 5 -0.409936070606E+04 0.71412E-03 -0.17994E-02 6544 0.201E-01 0.335E-01
DAV: 6 -0.409936020217E+04 0.50388E-03 -0.71336E-03 6536 0.163E-01 0.283E-01
DAV: 7 -0.409935855614E+04 0.16460E-02 -0.35206E-03 6576 0.116E-01 0.172E-01
DAV: 8 -0.409935859044E+04 -0.34308E-04 -0.18148E-03 6528 0.686E-02 0.142E-01
DAV: 9 -0.409935839303E+04 0.19741E-03 -0.95713E-04 6464 0.563E-02 0.866E-02
DAV: 10 -0.409935849078E+04 -0.97750E-04 -0.74743E-04 6632 0.567E-02 0.865E-02
DAV: 11 -0.409935824366E+04 0.24712E-03 -0.49706E-04 6112 0.461E-02 0.500E-02
DAV: 12 -0.409935817194E+04 0.71720E-04 -0.17989E-04 5624 0.229E-02 0.268E-02
DAV: 13 -0.409935816265E+04 0.92901E-05 -0.70908E-05 5320 0.148E-02
48 F= -.40993582E+04 E0= -.40994068E+04 d E =0.505766E-01
BRION: g(F)= 0.435E-01 g(S)= 0.332E-02 retain N= 1 mean eig= 0.32
eig: 0.324
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409938170706E+04 -0.23535E-01 -0.18602E+01 5128 0.348E+00 0.103E+00
DAV: 2 -0.409942396741E+04 -0.42260E-01 -0.48832E-01 5736 0.505E-01 0.570E-01
DAV: 3 -0.409943844539E+04 -0.14478E-01 -0.53359E-02 6720 0.391E-01 0.712E-01
DAV: 4 -0.409942049247E+04 0.17953E-01 -0.26953E-02 7072 0.332E-01 0.331E-01
DAV: 5 -0.409941990150E+04 0.59097E-03 -0.97573E-03 6512 0.161E-01 0.292E-01
DAV: 6 -0.409941968531E+04 0.21618E-03 -0.57568E-03 6488 0.138E-01 0.232E-01
DAV: 7 -0.409941870251E+04 0.98281E-03 -0.39356E-03 6600 0.116E-01 0.136E-01
DAV: 8 -0.409941870885E+04 -0.63468E-05 -0.19859E-03 6552 0.831E-02 0.120E-01
DAV: 9 -0.409941859350E+04 0.11535E-03 -0.10815E-03 7000 0.698E-02 0.979E-02
DAV: 10 -0.409941830694E+04 0.28655E-03 -0.54380E-04 6448 0.451E-02 0.462E-02
DAV: 11 -0.409941832831E+04 -0.21367E-04 -0.20480E-04 5624 0.222E-02 0.393E-02
DAV: 12 -0.409941832852E+04 -0.20885E-06 -0.10289E-04 5416 0.184E-02 0.247E-02
DAV: 13 -0.409941832108E+04 0.74357E-05 -0.51313E-05 4680 0.145E-02
49 F= -.40994183E+04 E0= -.40994664E+04 d E =-.601584E-01
BRION: g(F)= 0.335E-01 g(S)= 0.148E-03 retain N= 1 mean eig= 0.32
eig: 0.322
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409943147921E+04 -0.13151E-01 -0.18913E+00 5136 0.110E+00 0.847E-01
DAV: 2 -0.409943145411E+04 0.25107E-04 -0.68688E-02 5856 0.211E-01 0.294E-01
DAV: 3 -0.409945103002E+04 -0.19576E-01 -0.36379E-02 7336 0.351E-01 0.653E-01
DAV: 4 -0.409942942618E+04 0.21604E-01 -0.21083E-02 7544 0.292E-01 0.140E-01
DAV: 5 -0.409942989705E+04 -0.47087E-03 -0.40219E-03 6512 0.915E-02 0.172E-01
DAV: 6 -0.409942951828E+04 0.37877E-03 -0.16436E-03 6568 0.775E-02 0.137E-01
DAV: 7 -0.409942931916E+04 0.19912E-03 -0.58642E-04 6456 0.447E-02 0.980E-02
DAV: 8 -0.409942941849E+04 -0.99333E-04 -0.32558E-04 6168 0.365E-02 0.898E-02
DAV: 9 -0.409942938879E+04 0.29702E-04 -0.30773E-04 6120 0.353E-02 0.588E-02
DAV: 10 -0.409942939004E+04 -0.12523E-05 -0.22063E-04 5648 0.238E-02 0.335E-02
DAV: 11 -0.409942939417E+04 -0.41259E-05 -0.10002E-04 5368 0.161E-02 0.258E-02
DAV: 12 -0.409942938348E+04 0.10692E-04 -0.41931E-05 4752 0.107E-02 0.139E-02
DAV: 13 -0.409942938187E+04 0.16058E-05 -0.11981E-05 3352 0.637E-03
50 F= -.40994294E+04 E0= -.40994773E+04 d E =-.110608E-01
BRION: g(F)= 0.463E-01 g(S)= 0.201E-02 retain N= 2 mean eig= 3.54
eig: 0.323 6.763
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409944896370E+04 -0.19580E-01 -0.13905E+00 5128 0.967E-01 0.759E-01
DAV: 2 -0.409944833094E+04 0.63276E-03 -0.50649E-02 5616 0.180E-01 0.233E-01
DAV: 3 -0.409945921268E+04 -0.10882E-01 -0.21219E-02 7328 0.260E-01 0.491E-01
DAV: 4 -0.409944726804E+04 0.11945E-01 -0.14147E-02 7528 0.223E-01 0.123E-01
DAV: 5 -0.409944737269E+04 -0.10466E-03 -0.26568E-03 6496 0.627E-02 0.143E-01
DAV: 6 -0.409944720280E+04 0.16990E-03 -0.89246E-04 6496 0.545E-02 0.111E-01
DAV: 7 -0.409944704153E+04 0.16127E-03 -0.34188E-04 6400 0.363E-02 0.775E-02
DAV: 8 -0.409944708733E+04 -0.45799E-04 -0.22984E-04 5760 0.283E-02 0.658E-02
DAV: 9 -0.409944708246E+04 0.48702E-05 -0.27380E-04 6288 0.356E-02 0.546E-02
DAV: 10 -0.409944696608E+04 0.11638E-03 -0.18656E-04 5920 0.277E-02 0.265E-02
DAV: 11 -0.409944694199E+04 0.24090E-04 -0.62565E-05 5256 0.132E-02 0.191E-02
DAV: 12 -0.409944693298E+04 0.90085E-05 -0.24637E-05 4008 0.898E-03
51 F= -.40994469E+04 E0= -.40994948E+04 d E =-.175511E-01
BRION: g(F)= 0.274E-01 g(S)= 0.408E-04 retain N= 1 mean eig= 0.35
eig: 0.354
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409946359909E+04 -0.16657E-01 -0.38198E+00 5128 0.158E+00 0.380E-01
DAV: 2 -0.409947301654E+04 -0.94174E-02 -0.99551E-02 5824 0.227E-01 0.264E-01
DAV: 3 -0.409947461502E+04 -0.15985E-02 -0.88282E-03 6552 0.159E-01 0.280E-01
DAV: 4 -0.409947216857E+04 0.24465E-02 -0.37337E-03 6768 0.126E-01 0.150E-01
DAV: 5 -0.409947206235E+04 0.10622E-03 -0.15573E-03 6408 0.638E-02 0.131E-01
DAV: 6 -0.409947229322E+04 -0.23087E-03 -0.13502E-03 6480 0.692E-02 0.127E-01
DAV: 7 -0.409947192604E+04 0.36717E-03 -0.11474E-03 6592 0.670E-02 0.746E-02
DAV: 8 -0.409947182755E+04 0.98494E-04 -0.52536E-04 6304 0.419E-02 0.482E-02
DAV: 9 -0.409947180053E+04 0.27020E-04 -0.20614E-04 5880 0.271E-02 0.373E-02
DAV: 10 -0.409947176290E+04 0.37635E-04 -0.88347E-05 5416 0.168E-02 0.196E-02
DAV: 11 -0.409947176422E+04 -0.13289E-05 -0.32536E-05 4600 0.866E-03
52 F= -.40994718E+04 E0= -.40995195E+04 d E =-.248312E-01
BRION: g(F)= 0.294E-01 g(S)= 0.312E-04 retain N= 2 mean eig= 0.38
eig: 0.341 0.416
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409948058485E+04 -0.88220E-02 -0.65920E-01 5128 0.641E-01 0.181E-01
DAV: 2 -0.409948226206E+04 -0.16772E-02 -0.17993E-02 5968 0.946E-02 0.123E-01
DAV: 3 -0.409948268084E+04 -0.41878E-03 -0.19824E-03 6752 0.787E-02 0.138E-01
DAV: 4 -0.409948202020E+04 0.66064E-03 -0.88636E-04 6856 0.602E-02 0.699E-02
DAV: 5 -0.409948201258E+04 0.76166E-05 -0.43185E-04 5832 0.291E-02 0.626E-02
DAV: 6 -0.409948200166E+04 0.10921E-04 -0.30008E-04 5592 0.296E-02 0.466E-02
DAV: 7 -0.409948195411E+04 0.47552E-04 -0.19476E-04 5616 0.248E-02 0.256E-02
DAV: 8 -0.409948194890E+04 0.52049E-05 -0.75841E-05 5304 0.155E-02
53 F= -.40994819E+04 E0= -.40995295E+04 d E =-.101847E-01
BRION: g(F)= 0.252E-01 g(S)= 0.245E-04 retain N= 2 mean eig= 3.93
eig: 0.318 7.546
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409946743098E+04 0.14523E-01 -0.44347E+01 5128 0.539E+00 0.121E+00
DAV: 2 -0.409957377014E+04 -0.10634E+00 -0.11269E+00 5784 0.749E-01 0.830E-01
DAV: 3 -0.409958384955E+04 -0.10079E-01 -0.73650E-02 6408 0.424E-01 0.810E-01
DAV: 4 -0.409956795198E+04 0.15898E-01 -0.32891E-02 6640 0.365E-01 0.503E-01
DAV: 5 -0.409956810929E+04 -0.15731E-03 -0.16586E-02 6592 0.235E-01 0.473E-01
DAV: 6 -0.409956964259E+04 -0.15333E-02 -0.17059E-02 6808 0.264E-01 0.468E-01
DAV: 7 -0.409956361937E+04 0.60232E-02 -0.13544E-02 6520 0.213E-01 0.222E-01
DAV: 8 -0.409956296503E+04 0.65434E-03 -0.54288E-03 6400 0.114E-01 0.133E-01
DAV: 9 -0.409956285691E+04 0.10812E-03 -0.16555E-03 6472 0.715E-02 0.106E-01
DAV: 10 -0.409956257837E+04 0.27854E-03 -0.73450E-04 6584 0.485E-02 0.625E-02
DAV: 11 -0.409956255945E+04 0.18915E-04 -0.29193E-04 5592 0.266E-02 0.498E-02
DAV: 12 -0.409956253633E+04 0.23123E-04 -0.16934E-04 5472 0.218E-02 0.320E-02
DAV: 13 -0.409956255054E+04 -0.14215E-04 -0.12789E-04 5640 0.211E-02 0.321E-02
DAV: 14 -0.409956251776E+04 0.32778E-04 -0.64437E-05 5032 0.155E-02 0.166E-02
DAV: 15 -0.409956251201E+04 0.57549E-05 -0.19941E-05 4024 0.681E-03
54 F= -.40995625E+04 E0= -.40996096E+04 d E =-.805631E-01
BRION: g(F)= 0.300E-01 g(S)= 0.946E-04 retain N= 2 mean eig= 0.55
eig: 0.240 0.859
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409950494721E+04 0.57571E-01 -0.99470E+00 5128 0.254E+00 0.611E-01
DAV: 2 -0.409952845354E+04 -0.23506E-01 -0.25643E-01 5808 0.355E-01 0.405E-01
DAV: 3 -0.409953043926E+04 -0.19857E-02 -0.17359E-02 6464 0.199E-01 0.390E-01
DAV: 4 -0.409952726930E+04 0.31700E-02 -0.83047E-03 6624 0.177E-01 0.251E-01
DAV: 5 -0.409952701918E+04 0.25012E-03 -0.42191E-03 6568 0.121E-01 0.228E-01
DAV: 6 -0.409952770752E+04 -0.68833E-03 -0.42397E-03 6736 0.132E-01 0.237E-01
DAV: 7 -0.409952606449E+04 0.16430E-02 -0.32864E-03 6576 0.111E-01 0.109E-01
DAV: 8 -0.409952589147E+04 0.17302E-03 -0.13134E-03 6384 0.553E-02 0.654E-02
DAV: 9 -0.409952586169E+04 0.29775E-04 -0.35432E-04 6312 0.313E-02 0.479E-02
DAV: 10 -0.409952582545E+04 0.36240E-04 -0.16466E-04 5648 0.233E-02 0.325E-02
DAV: 11 -0.409952581876E+04 0.66960E-05 -0.76522E-05 5272 0.149E-02
55 F= -.40995258E+04 E0= -.40995731E+04 d E =0.366933E-01
BRION: g(F)= 0.259E-01 g(S)= 0.846E-04 retain N= 1 mean eig= 0.35
eig: 0.353
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409954297185E+04 -0.17146E-01 -0.96547E+00 5128 0.253E+00 0.558E-01
DAV: 2 -0.409956607219E+04 -0.23100E-01 -0.24559E-01 5792 0.354E-01 0.388E-01
DAV: 3 -0.409956792873E+04 -0.18565E-02 -0.16258E-02 6424 0.198E-01 0.373E-01
DAV: 4 -0.409956475580E+04 0.31729E-02 -0.71408E-03 6584 0.169E-01 0.231E-01
DAV: 5 -0.409956456556E+04 0.19025E-03 -0.34850E-03 6560 0.108E-01 0.210E-01
DAV: 6 -0.409956536903E+04 -0.80347E-03 -0.37177E-03 6672 0.124E-01 0.227E-01
DAV: 7 -0.409956376574E+04 0.16033E-02 -0.29592E-03 6616 0.107E-01 0.104E-01
DAV: 8 -0.409956359393E+04 0.17182E-03 -0.11655E-03 6360 0.501E-02 0.587E-02
DAV: 9 -0.409956355975E+04 0.34179E-04 -0.27903E-04 6224 0.258E-02 0.418E-02
DAV: 10 -0.409956354511E+04 0.14640E-04 -0.11961E-04 5408 0.194E-02 0.306E-02
DAV: 11 -0.409956353598E+04 0.91218E-05 -0.60319E-05 5216 0.151E-02
56 F= -.40995635E+04 E0= -.40996106E+04 d E =-.377172E-01
BRION: g(F)= 0.215E-01 g(S)= 0.260E-04 retain N= 2 mean eig= 2.52
eig: 0.392 4.649
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409957843054E+04 -0.14885E-01 -0.62281E+00 5128 0.203E+00 0.504E-01
DAV: 2 -0.409959342977E+04 -0.14999E-01 -0.16246E-01 5824 0.291E-01 0.326E-01
DAV: 3 -0.409959625537E+04 -0.28256E-02 -0.14118E-02 6584 0.196E-01 0.355E-01
DAV: 4 -0.409959224697E+04 0.40084E-02 -0.63790E-03 6872 0.160E-01 0.189E-01
DAV: 5 -0.409959209751E+04 0.14946E-03 -0.26022E-03 6472 0.833E-02 0.166E-01
DAV: 6 -0.409959236335E+04 -0.26585E-03 -0.20660E-03 6520 0.879E-02 0.153E-01
DAV: 7 -0.409959185555E+04 0.50780E-03 -0.17155E-03 6720 0.810E-02 0.936E-02
DAV: 8 -0.409959171772E+04 0.13783E-03 -0.81895E-04 6504 0.536E-02 0.626E-02
DAV: 9 -0.409959166690E+04 0.50819E-04 -0.35262E-04 6096 0.359E-02 0.487E-02
DAV: 10 -0.409959160431E+04 0.62590E-04 -0.14686E-04 5576 0.214E-02 0.243E-02
DAV: 11 -0.409959160891E+04 -0.45976E-05 -0.53702E-05 5056 0.107E-02
57 F= -.40995916E+04 E0= -.40996385E+04 d E =-.280729E-01
BRION: g(F)= 0.242E-01 g(S)= 0.202E-03 retain N= 2 mean eig= 3.80
eig: 0.262 7.348
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409959669203E+04 -0.50877E-02 -0.21337E+01 5128 0.375E+00 0.844E-01
DAV: 2 -0.409964800514E+04 -0.51313E-01 -0.54574E-01 5808 0.522E-01 0.576E-01
DAV: 3 -0.409965202178E+04 -0.40166E-02 -0.34349E-02 6400 0.281E-01 0.548E-01
DAV: 4 -0.409964509196E+04 0.69298E-02 -0.15550E-02 6656 0.243E-01 0.345E-01
DAV: 5 -0.409964447210E+04 0.61986E-03 -0.78266E-03 6528 0.153E-01 0.306E-01
DAV: 6 -0.409964652835E+04 -0.20562E-02 -0.82575E-03 6584 0.178E-01 0.331E-01
DAV: 7 -0.409964319604E+04 0.33323E-02 -0.68715E-03 6680 0.161E-01 0.160E-01
DAV: 8 -0.409964270414E+04 0.49190E-03 -0.24977E-03 6464 0.811E-02 0.912E-02
DAV: 9 -0.409964264891E+04 0.55237E-04 -0.74246E-04 6432 0.467E-02 0.720E-02
DAV: 10 -0.409964253501E+04 0.11390E-03 -0.35025E-04 6048 0.324E-02 0.439E-02
DAV: 11 -0.409964252340E+04 0.11605E-04 -0.14196E-04 5424 0.186E-02 0.344E-02
DAV: 12 -0.409964250580E+04 0.17603E-04 -0.79377E-05 5232 0.141E-02 0.192E-02
DAV: 13 -0.409964251269E+04 -0.68898E-05 -0.42781E-05 4672 0.115E-02
58 F= -.40996425E+04 E0= -.40996892E+04 d E =-.509038E-01
BRION: g(F)= 0.234E-01 g(S)= 0.101E-03 retain N= 2 mean eig= 1.40
eig: 0.278 2.516
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409958934707E+04 0.53159E-01 -0.96447E+00 5128 0.250E+00 0.621E-01
DAV: 2 -0.409961281514E+04 -0.23468E-01 -0.25016E-01 5872 0.357E-01 0.414E-01
DAV: 3 -0.409961691364E+04 -0.40985E-02 -0.21630E-02 6544 0.250E-01 0.444E-01
DAV: 4 -0.409961062189E+04 0.62917E-02 -0.97389E-03 6760 0.201E-01 0.237E-01
DAV: 5 -0.409961029552E+04 0.32637E-03 -0.42493E-03 6464 0.104E-01 0.208E-01
DAV: 6 -0.409961087159E+04 -0.57608E-03 -0.35348E-03 6528 0.113E-01 0.202E-01
DAV: 7 -0.409960980288E+04 0.10687E-02 -0.28577E-03 6696 0.104E-01 0.112E-01
DAV: 8 -0.409960959642E+04 0.20646E-03 -0.12118E-03 6528 0.642E-02 0.746E-02
DAV: 9 -0.409960951339E+04 0.83030E-04 -0.51322E-04 6712 0.425E-02 0.582E-02
DAV: 10 -0.409960941966E+04 0.93730E-04 -0.21761E-04 5752 0.258E-02 0.299E-02
DAV: 11 -0.409960941833E+04 0.13353E-05 -0.77412E-05 5280 0.136E-02
59 F= -.40996094E+04 E0= -.40996563E+04 d E =0.330944E-01
BRION: g(F)= 0.248E-01 g(S)= 0.150E-03 retain N= 2 mean eig= 0.29
eig: 0.287 0.287
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409962345897E+04 -0.14039E-01 -0.95807E+00 5128 0.252E+00 0.577E-01
DAV: 2 -0.409964645074E+04 -0.22992E-01 -0.24552E-01 5832 0.357E-01 0.392E-01
DAV: 3 -0.409964932373E+04 -0.28730E-02 -0.18256E-02 6472 0.221E-01 0.400E-01
DAV: 4 -0.409964483813E+04 0.44856E-02 -0.80842E-03 6632 0.184E-01 0.228E-01
DAV: 5 -0.409964468433E+04 0.15380E-03 -0.36458E-03 6520 0.105E-01 0.207E-01
DAV: 6 -0.409964555852E+04 -0.87419E-03 -0.37195E-03 6632 0.123E-01 0.226E-01
DAV: 7 -0.409964397801E+04 0.15805E-02 -0.29978E-03 6640 0.107E-01 0.104E-01
DAV: 8 -0.409964383310E+04 0.14491E-03 -0.11801E-03 6408 0.535E-02 0.635E-02
DAV: 9 -0.409964381339E+04 0.19709E-04 -0.37769E-04 6440 0.348E-02 0.514E-02
DAV: 10 -0.409964374916E+04 0.64229E-04 -0.17082E-04 5736 0.234E-02 0.292E-02
DAV: 11 -0.409964374936E+04 -0.20594E-06 -0.64489E-05 5208 0.131E-02
60 F= -.40996437E+04 E0= -.40996905E+04 d E =-.343310E-01
BRION: g(F)= 0.183E-01 g(S)= 0.212E-04 retain N= 1 mean eig= 0.39
eig: 0.386
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.409965552614E+04 -0.11777E-01 -0.43799E+00 5128 0.170E+00 0.413E-01
DAV: 2 -0.409966622062E+04 -0.10694E-01 -0.11484E-01 5840 0.241E-01 0.273E-01
DAV: 3 -0.409966772208E+04 -0.15015E-02 -0.83346E-03 6536 0.151E-01 0.282E-01
DAV: 4 -0.409966538323E+04 0.23388E-02 -0.40200E-03 6824 0.126E-01 0.161E-01