Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, 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
*******************************************************************************
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 SiC O
POSCAR found : 3 types and 216 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 64 x 80 x 80...
creating 32 CUFFT plans with grid size 64 x 80 x 80...
creating 32 CUFFT plans with grid size 64 x 80 x 80...
creating 32 CUFFT plans with grid size 64 x 80 x 80...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.680054766425E+04 0.68005E+04 -0.50440E+05 18848 0.125E+03
DAV: 2 -0.987150570077E+03 -0.77877E+04 -0.75281E+04 23560 0.323E+02
DAV: 3 -0.165129018405E+04 -0.66414E+03 -0.65194E+03 20960 0.101E+02
DAV: 4 -0.166762475202E+04 -0.16335E+02 -0.16260E+02 22520 0.159E+01
DAV: 5 -0.166799881556E+04 -0.37406E+00 -0.37345E+00 21096 0.234E+00 0.121E+02
DAV: 6 -0.148441587097E+04 0.18358E+03 -0.11070E+03 20592 0.439E+01 0.773E+01
DAV: 7 -0.144754544127E+04 0.36870E+02 -0.28480E+02 24792 0.308E+01 0.524E+01
DAV: 8 -0.142029692396E+04 0.27249E+02 -0.11490E+02 23784 0.185E+01 0.338E+01
DAV: 9 -0.141368364853E+04 0.66133E+01 -0.75577E+01 23192 0.153E+01 0.296E+01
DAV: 10 -0.140884611004E+04 0.48375E+01 -0.28774E+01 22520 0.102E+01 0.218E+01
DAV: 11 -0.140608935244E+04 0.27568E+01 -0.23118E+01 23496 0.719E+00 0.179E+01
DAV: 12 -0.140495280235E+04 0.11366E+01 -0.13801E+01 23168 0.465E+00 0.157E+01
DAV: 13 -0.140358136279E+04 0.13714E+01 -0.76326E+00 23280 0.355E+00 0.179E+01
DAV: 14 -0.140304534619E+04 0.53602E+00 -0.81500E+00 24088 0.256E+00 0.986E+00
DAV: 15 -0.140271761413E+04 0.32773E+00 -0.32233E+00 23752 0.200E+00 0.927E+00
DAV: 16 -0.140251886339E+04 0.19875E+00 -0.29519E+00 24016 0.179E+00 0.788E+00
DAV: 17 -0.140238837241E+04 0.13049E+00 -0.22981E+00 24024 0.136E+00 0.676E+00
DAV: 18 -0.140231354547E+04 0.74827E-01 -0.20036E+00 23656 0.104E+00 0.630E+00
DAV: 19 -0.140233456766E+04 -0.21022E-01 -0.13389E+00 23864 0.914E-01 0.857E+00
DAV: 20 -0.140217167668E+04 0.16289E+00 -0.96979E-01 23904 0.744E-01 0.284E+00
DAV: 21 -0.140220121820E+04 -0.29542E-01 -0.41498E-01 22696 0.466E-01 0.292E+00
DAV: 22 -0.140216413003E+04 0.37088E-01 -0.22135E-01 23112 0.349E-01 0.184E+00
DAV: 23 -0.140216383766E+04 0.29237E-03 -0.68493E-02 22832 0.260E-01 0.145E+00
DAV: 24 -0.140215781680E+04 0.60209E-02 -0.30509E-02 23128 0.197E-01 0.101E+00
DAV: 25 -0.140215841309E+04 -0.59629E-03 -0.20618E-02 22992 0.145E-01 0.646E-01
DAV: 26 -0.140215808121E+04 0.33187E-03 -0.11869E-02 22776 0.104E-01 0.463E-01
DAV: 27 -0.140215756536E+04 0.51585E-03 -0.56177E-03 23072 0.720E-02 0.275E-01
DAV: 28 -0.140215771802E+04 -0.15266E-03 -0.29069E-03 23000 0.507E-02 0.267E-01
DAV: 29 -0.140215758932E+04 0.12870E-03 -0.15645E-03 22880 0.409E-02 0.202E-01
DAV: 30 -0.140215754320E+04 0.46115E-04 -0.98024E-04 22296 0.301E-02 0.133E-01
DAV: 31 -0.140215750004E+04 0.43157E-04 -0.60736E-04 20848 0.220E-02 0.716E-02
DAV: 32 -0.140215750311E+04 -0.30670E-05 -0.18818E-04 18480 0.173E-02 0.582E-02
DAV: 33 -0.140215749206E+04 0.11050E-04 -0.81123E-05 14304 0.122E-02 0.276E-02
DAV: 34 -0.140215749246E+04 -0.39377E-06 -0.25668E-05 12208 0.810E-03
1 F= -.14021575E+04 E0= -.14020717E+04 d E =-.140216E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.332E+03 g(S)= 0.142E+02 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.346E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.108526795148E+04 0.31689E+03 -0.40863E+04 18928 0.285E+02 0.140E+02
DAV: 2 -0.151653542976E+04 -0.43127E+03 -0.41535E+03 22272 0.834E+01 0.883E+01
DAV: 3 -0.145470651441E+04 0.61829E+02 -0.36619E+02 23680 0.305E+01 0.606E+01
DAV: 4 -0.141766642548E+04 0.37040E+02 -0.10778E+02 26576 0.188E+01 0.476E+01
DAV: 5 -0.141343123640E+04 0.42352E+01 -0.92166E+01 21912 0.127E+01 0.421E+01
DAV: 6 -0.140965001657E+04 0.37812E+01 -0.41778E+01 22632 0.796E+00 0.344E+01
DAV: 7 -0.140353170291E+04 0.61183E+01 -0.18180E+01 24104 0.571E+00 0.243E+01
DAV: 8 -0.140423677945E+04 -0.70508E+00 -0.15617E+01 24824 0.484E+00 0.274E+01
DAV: 9 -0.140140555331E+04 0.28312E+01 -0.15964E+01 25040 0.425E+00 0.170E+01
DAV: 10 -0.140096684961E+04 0.43870E+00 -0.14634E+01 24360 0.318E+00 0.134E+01
DAV: 11 -0.139983771414E+04 0.11291E+01 -0.41584E+00 23848 0.226E+00 0.117E+01
DAV: 12 -0.139931278093E+04 0.52493E+00 -0.38603E+00 24016 0.136E+00 0.857E+00
DAV: 13 -0.139934334814E+04 -0.30567E-01 -0.33687E+00 25136 0.128E+00 0.713E+00
DAV: 14 -0.139917477952E+04 0.16857E+00 -0.19239E+00 24008 0.895E-01 0.594E+00
DAV: 15 -0.139901412931E+04 0.16065E+00 -0.73864E-01 23952 0.567E-01 0.339E+00
DAV: 16 -0.139900796964E+04 0.61597E-02 -0.61555E-01 23888 0.429E-01 0.322E+00
DAV: 17 -0.139900843622E+04 -0.46658E-03 -0.27739E-01 25208 0.409E-01 0.331E+00
DAV: 18 -0.139899750552E+04 0.10931E-01 -0.30455E-01 25048 0.409E-01 0.294E+00
DAV: 19 -0.139900913771E+04 -0.11632E-01 -0.39558E-01 24744 0.341E-01 0.357E+00
DAV: 20 -0.139897382659E+04 0.35311E-01 -0.27166E-01 24688 0.300E-01 0.205E+00
DAV: 21 -0.139897266284E+04 0.11637E-02 -0.87181E-02 24168 0.232E-01 0.112E+00
DAV: 22 -0.139896988892E+04 0.27739E-02 -0.15699E-02 21560 0.119E-01 0.481E-01
DAV: 23 -0.139897118954E+04 -0.13006E-02 -0.86397E-03 22928 0.807E-02 0.540E-01
DAV: 24 -0.139897080562E+04 0.38392E-03 -0.76374E-03 22904 0.562E-02 0.400E-01
DAV: 25 -0.139897040732E+04 0.39830E-03 -0.47924E-03 24976 0.566E-02 0.246E-01
DAV: 26 -0.139897040120E+04 0.61131E-05 -0.13344E-03 22840 0.389E-02 0.193E-01
DAV: 27 -0.139897030036E+04 0.10085E-03 -0.44700E-04 22688 0.222E-02 0.128E-01
DAV: 28 -0.139897028797E+04 0.12392E-04 -0.14024E-04 20184 0.155E-02 0.717E-02
DAV: 29 -0.139897029569E+04 -0.77203E-05 -0.66688E-05 14928 0.112E-02
2 F= -.13989703E+04 E0= -.13988871E+04 d E =0.318720E+01
trial-energy change: 3.187197 1 .order -64.409618 -346.054754 217.235519
step: 0.4372(harm= 0.6143) dis= 0.45128 next Energy= -1472.153627 (dE=-0.700E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142461366741E+04 -0.25643E+02 -0.15451E+04 18816 0.181E+02 0.813E+01
DAV: 2 -0.154697104749E+04 -0.12236E+03 -0.12646E+03 21928 0.511E+01 0.520E+01
DAV: 3 -0.147780929764E+04 0.69162E+02 -0.13907E+02 23576 0.231E+01 0.339E+01
DAV: 4 -0.147121721963E+04 0.65921E+01 -0.83110E+01 21200 0.123E+01 0.279E+01
DAV: 5 -0.146987733041E+04 0.13399E+01 -0.26649E+01 23232 0.731E+00 0.217E+01
DAV: 6 -0.146779946970E+04 0.20779E+01 -0.13158E+01 22424 0.463E+00 0.214E+01
DAV: 7 -0.146516726624E+04 0.26322E+01 -0.66380E+00 24240 0.340E+00 0.151E+01
DAV: 8 -0.146634708963E+04 -0.11798E+01 -0.97740E+00 23000 0.302E+00 0.173E+01
DAV: 9 -0.146420831398E+04 0.21388E+01 -0.56357E+00 25120 0.294E+00 0.121E+01
DAV: 10 -0.146519148671E+04 -0.98317E+00 -0.68047E+00 25960 0.284E+00 0.157E+01
DAV: 11 -0.146389138822E+04 0.13001E+01 -0.38636E+00 23840 0.191E+00 0.937E+00
DAV: 12 -0.146375513588E+04 0.13625E+00 -0.21807E+00 23864 0.131E+00 0.812E+00
DAV: 13 -0.146359363485E+04 0.16150E+00 -0.16504E+00 23376 0.108E+00 0.704E+00
DAV: 14 -0.146341774943E+04 0.17589E+00 -0.91364E-01 22344 0.672E-01 0.395E+00
DAV: 15 -0.146352343243E+04 -0.10568E+00 -0.53703E-01 26696 0.679E-01 0.676E+00
DAV: 16 -0.146338509304E+04 0.13834E+00 -0.30919E-01 22744 0.495E-01 0.366E+00
DAV: 17 -0.146341895465E+04 -0.33862E-01 -0.53417E-01 23896 0.417E-01 0.365E+00
DAV: 18 -0.146338788214E+04 0.31073E-01 -0.33089E-01 23840 0.396E-01 0.193E+00
DAV: 19 -0.146339212476E+04 -0.42426E-02 -0.13620E-01 23136 0.266E-01 0.166E+00
DAV: 20 -0.146338055094E+04 0.11574E-01 -0.45944E-02 23128 0.145E-01 0.865E-01
DAV: 21 -0.146338231744E+04 -0.17665E-02 -0.12493E-02 23128 0.112E-01 0.792E-01
DAV: 22 -0.146338179686E+04 0.52058E-03 -0.13452E-02 23320 0.883E-02 0.505E-01
DAV: 23 -0.146338219474E+04 -0.39788E-03 -0.62937E-03 22488 0.638E-02 0.347E-01
DAV: 24 -0.146338188882E+04 0.30593E-03 -0.25181E-03 23360 0.448E-02 0.210E-01
DAV: 25 -0.146338198763E+04 -0.98815E-04 -0.82469E-04 22256 0.305E-02 0.934E-02
DAV: 26 -0.146338205422E+04 -0.66585E-04 -0.32391E-04 21408 0.203E-02 0.899E-02
DAV: 27 -0.146338204423E+04 0.99897E-05 -0.14643E-04 16344 0.152E-02 0.818E-02
DAV: 28 -0.146338202631E+04 0.17918E-04 -0.84302E-05 13824 0.104E-02 0.438E-02
DAV: 29 -0.146338203264E+04 -0.63324E-05 -0.32304E-05 12400 0.770E-03
3 F= -.14633820E+04 E0= -.14633159E+04 d E =-.612245E+02
curvature: -0.24 expect dE=-0.293E+02 dE for cont linesearch -0.586E-01
trial: gam= 0.37608 g(F)= 0.948E+02 g(S)= 0.262E+02 ort =-0.915E+01 (trialstep = 0.887E+00)
search vector abs. value= 0.163E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.145932162183E+04 0.40604E+01 -0.18407E+04 18816 0.202E+02 0.880E+01
DAV: 2 -0.150870952514E+04 -0.49388E+02 -0.12108E+03 21192 0.469E+01 0.368E+01
DAV: 3 -0.151222188464E+04 -0.35124E+01 -0.12347E+02 22904 0.162E+01 0.320E+01
DAV: 4 -0.148895369596E+04 0.23268E+02 -0.37765E+01 23360 0.950E+00 0.203E+01
DAV: 5 -0.148792888820E+04 0.10248E+01 -0.15369E+01 22288 0.566E+00 0.197E+01
DAV: 6 -0.148676221991E+04 0.11667E+01 -0.24850E+01 22928 0.487E+00 0.160E+01
DAV: 7 -0.148395600700E+04 0.28062E+01 -0.11550E+01 23560 0.367E+00 0.132E+01
DAV: 8 -0.148402401580E+04 -0.68009E-01 -0.12482E+01 22856 0.281E+00 0.136E+01
DAV: 9 -0.148320760580E+04 0.81641E+00 -0.73046E+00 22864 0.218E+00 0.986E+00
DAV: 10 -0.148243602436E+04 0.77158E+00 -0.18242E+00 24672 0.150E+00 0.417E+00
DAV: 11 -0.148250691203E+04 -0.70888E-01 -0.11770E+00 22056 0.978E-01 0.510E+00
DAV: 12 -0.148240054735E+04 0.10636E+00 -0.82482E-01 22328 0.596E-01 0.348E+00
DAV: 13 -0.148242859795E+04 -0.28051E-01 -0.11893E+00 24648 0.621E-01 0.528E+00
DAV: 14 -0.148244006052E+04 -0.11463E-01 -0.74398E-01 24576 0.490E-01 0.495E+00
DAV: 15 -0.148237430393E+04 0.65757E-01 -0.10696E+00 23712 0.491E-01 0.317E+00
DAV: 16 -0.148234496661E+04 0.29337E-01 -0.26066E-01 23112 0.374E-01 0.188E+00
DAV: 17 -0.148233948789E+04 0.54787E-02 -0.12320E-01 23048 0.252E-01 0.141E+00
DAV: 18 -0.148233191155E+04 0.75763E-02 -0.48910E-02 22736 0.163E-01 0.508E-01
DAV: 19 -0.148233248929E+04 -0.57774E-03 -0.18685E-02 22864 0.106E-01 0.617E-01
DAV: 20 -0.148233162624E+04 0.86304E-03 -0.56985E-03 22504 0.754E-02 0.473E-01
DAV: 21 -0.148233062161E+04 0.10046E-02 -0.43147E-03 22928 0.562E-02 0.173E-01
DAV: 22 -0.148233062813E+04 -0.65201E-05 -0.13607E-03 22600 0.412E-02 0.114E-01
DAV: 23 -0.148233058095E+04 0.47177E-04 -0.91521E-04 22536 0.273E-02 0.970E-02
DAV: 24 -0.148233054700E+04 0.33949E-04 -0.38779E-04 21664 0.176E-02 0.498E-02
DAV: 25 -0.148233053799E+04 0.90076E-05 -0.11006E-04 15864 0.116E-02 0.368E-02
DAV: 26 -0.148233052962E+04 0.83670E-05 -0.43027E-05 13704 0.907E-03
4 F= -.14823305E+04 E0= -.14822399E+04 d E =-.189485E+02
trial-energy change: -18.948497 1 .order -4.756894 -104.325853 94.812065
step: 0.5539(harm= 0.4649) dis= 0.20971 next Energy= -1499.392929 (dE=-0.360E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.150018108718E+04 -0.17851E+02 -0.27071E+03 18816 0.764E+01 0.247E+01
DAV: 2 -0.151191511012E+04 -0.11734E+02 -0.12068E+02 22136 0.148E+01 0.246E+01
DAV: 3 -0.150541995924E+04 0.64952E+01 -0.34289E+01 23112 0.738E+00 0.185E+01
DAV: 4 -0.150103542201E+04 0.43845E+01 -0.94082E+00 24072 0.473E+00 0.146E+01
DAV: 5 -0.150119387552E+04 -0.15845E+00 -0.19102E+01 22768 0.335E+00 0.118E+01
DAV: 6 -0.150017636967E+04 0.10175E+01 -0.34166E+00 23296 0.222E+00 0.117E+01
DAV: 7 -0.149999756381E+04 0.17881E+00 -0.57517E+00 23288 0.175E+00 0.105E+01
DAV: 8 -0.149941985505E+04 0.57771E+00 -0.23099E+00 24144 0.154E+00 0.884E+00
DAV: 9 -0.149917067793E+04 0.24918E+00 -0.19748E+00 23584 0.115E+00 0.627E+00
DAV: 10 -0.149919800282E+04 -0.27325E-01 -0.17851E+00 23928 0.967E-01 0.712E+00
DAV: 11 -0.149910289770E+04 0.95105E-01 -0.15619E+00 23464 0.813E-01 0.600E+00
DAV: 12 -0.149899268281E+04 0.11021E+00 -0.67069E-01 23448 0.691E-01 0.351E+00
DAV: 13 -0.149899577946E+04 -0.30967E-02 -0.79231E-01 24096 0.525E-01 0.319E+00
DAV: 14 -0.149895416972E+04 0.41610E-01 -0.37766E-01 23984 0.420E-01 0.198E+00
DAV: 15 -0.149894951570E+04 0.46540E-02 -0.83972E-02 22528 0.223E-01 0.134E+00
DAV: 16 -0.149894471127E+04 0.48044E-02 -0.34858E-02 22392 0.152E-01 0.672E-01
DAV: 17 -0.149894524883E+04 -0.53756E-03 -0.15079E-02 22584 0.113E-01 0.676E-01
DAV: 18 -0.149894383376E+04 0.14151E-02 -0.73637E-03 22712 0.909E-02 0.444E-01
DAV: 19 -0.149894337103E+04 0.46273E-03 -0.38825E-03 23208 0.727E-02 0.253E-01
DAV: 20 -0.149894337771E+04 -0.66856E-05 -0.16006E-03 22320 0.481E-02 0.214E-01
DAV: 21 -0.149894322595E+04 0.15176E-03 -0.12388E-03 22984 0.346E-02 0.131E-01
DAV: 22 -0.149894319870E+04 0.27250E-04 -0.27963E-04 22200 0.207E-02 0.105E-01
DAV: 23 -0.149894314818E+04 0.50525E-04 -0.23777E-04 19728 0.174E-02 0.437E-02
DAV: 24 -0.149894314607E+04 0.21100E-05 -0.46857E-05 14264 0.112E-02
5 F= -.14989431E+04 E0= -.14988510E+04 d E =-.355611E+02
curvature: -0.31 expect dE=-0.359E+02 dE for cont linesearch -0.115E-01
trial: gam= 0.83879 g(F)= 0.113E+03 g(S)= 0.372E+01 ort = 0.247E+01 (trialstep = 0.568E+00)
search vector abs. value= 0.235E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.150564090089E+04 -0.66978E+01 -0.11444E+04 18816 0.159E+02 0.690E+01
DAV: 2 -0.152439807220E+04 -0.18757E+02 -0.71404E+02 21472 0.361E+01 0.303E+01
DAV: 3 -0.152731764980E+04 -0.29196E+01 -0.74684E+01 22576 0.137E+01 0.284E+01
DAV: 4 -0.151132189648E+04 0.15996E+02 -0.29547E+01 23144 0.834E+00 0.151E+01
DAV: 5 -0.151021673325E+04 0.11052E+01 -0.99629E+00 22632 0.508E+00 0.159E+01
DAV: 6 -0.150855530324E+04 0.16614E+01 -0.15092E+01 22112 0.398E+00 0.147E+01
DAV: 7 -0.150765666926E+04 0.89863E+00 -0.11428E+01 25296 0.326E+00 0.930E+00
DAV: 8 -0.150725698811E+04 0.39968E+00 -0.54870E+00 23576 0.213E+00 0.739E+00
DAV: 9 -0.150688153633E+04 0.37545E+00 -0.16307E+00 23048 0.152E+00 0.669E+00
DAV: 10 -0.150667550319E+04 0.20603E+00 -0.82479E-01 22832 0.117E+00 0.496E+00
DAV: 11 -0.150676542276E+04 -0.89920E-01 -0.29782E+00 23992 0.988E-01 0.670E+00
DAV: 12 -0.150675907003E+04 0.63527E-02 -0.26678E+00 23608 0.906E-01 0.714E+00
DAV: 13 -0.150653644279E+04 0.22263E+00 -0.10350E+00 22360 0.564E-01 0.354E+00
DAV: 14 -0.150656031058E+04 -0.23868E-01 -0.83276E-01 25080 0.498E-01 0.335E+00
DAV: 15 -0.150651566607E+04 0.44645E-01 -0.49025E-01 22720 0.368E-01 0.154E+00
DAV: 16 -0.150650883201E+04 0.68341E-02 -0.63971E-02 22648 0.224E-01 0.806E-01
DAV: 17 -0.150650942300E+04 -0.59100E-03 -0.43925E-02 22416 0.158E-01 0.108E+00
DAV: 18 -0.150650707584E+04 0.23472E-02 -0.46014E-02 22752 0.126E-01 0.715E-01
DAV: 19 -0.150650634782E+04 0.72802E-03 -0.20685E-02 23144 0.855E-02 0.432E-01
DAV: 20 -0.150650583789E+04 0.50993E-03 -0.74603E-03 22680 0.613E-02 0.241E-01
DAV: 21 -0.150650594202E+04 -0.10414E-03 -0.43179E-03 22344 0.527E-02 0.392E-01
DAV: 22 -0.150650550854E+04 0.43348E-03 -0.47408E-03 22648 0.401E-02 0.152E-01
DAV: 23 -0.150650555136E+04 -0.42817E-04 -0.50623E-04 21080 0.189E-02 0.990E-02
DAV: 24 -0.150650553811E+04 0.13247E-04 -0.30069E-04 15840 0.154E-02 0.574E-02
DAV: 25 -0.150650553017E+04 0.79435E-05 -0.15827E-04 15056 0.128E-02 0.424E-02
DAV: 26 -0.150650552474E+04 0.54268E-05 -0.62677E-05 12240 0.709E-03
6 F= -.15065055E+04 E0= -.15064443E+04 d E =-.756238E+01
trial-energy change: -7.562379 1 .order -6.444054 -67.440861 54.552753
step: 0.3219(harm= 0.3142) dis= 0.18298 next Energy= -1518.243221 (dE=-0.193E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.152045608480E+04 -0.13951E+02 -0.22007E+03 18816 0.688E+01 0.244E+01
DAV: 2 -0.153170432196E+04 -0.11248E+02 -0.11680E+02 22136 0.140E+01 0.243E+01
DAV: 3 -0.152301394760E+04 0.86904E+01 -0.28374E+01 23400 0.766E+00 0.161E+01
DAV: 4 -0.152012623320E+04 0.28877E+01 -0.11109E+01 22576 0.441E+00 0.144E+01
DAV: 5 -0.151966056836E+04 0.46566E+00 -0.12350E+01 22392 0.305E+00 0.146E+01
DAV: 6 -0.151880197828E+04 0.85859E+00 -0.88835E+00 23640 0.242E+00 0.911E+00
DAV: 7 -0.151838871635E+04 0.41326E+00 -0.46265E+00 23496 0.177E+00 0.816E+00
DAV: 8 -0.151818501883E+04 0.20370E+00 -0.40363E+00 23016 0.123E+00 0.751E+00
DAV: 9 -0.151801583082E+04 0.16919E+00 -0.22170E+00 23328 0.912E-01 0.616E+00
DAV: 10 -0.151782893196E+04 0.18690E+00 -0.87192E-01 23096 0.788E-01 0.355E+00
DAV: 11 -0.151790081946E+04 -0.71888E-01 -0.15527E+00 22992 0.599E-01 0.387E+00
DAV: 12 -0.151777386417E+04 0.12696E+00 -0.11176E+00 23056 0.579E-01 0.205E+00
DAV: 13 -0.151781156582E+04 -0.37702E-01 -0.81173E-01 23656 0.460E-01 0.369E+00
DAV: 14 -0.151774893930E+04 0.62627E-01 -0.16961E-01 23256 0.279E-01 0.149E+00
DAV: 15 -0.151775793429E+04 -0.89950E-02 -0.98656E-02 22872 0.171E-01 0.189E+00
DAV: 16 -0.151774756461E+04 0.10370E-01 -0.28486E-02 22408 0.127E-01 0.811E-01
DAV: 17 -0.151774947309E+04 -0.19085E-02 -0.22814E-02 23304 0.116E-01 0.586E-01
DAV: 18 -0.151774878828E+04 0.68481E-03 -0.18504E-02 23032 0.963E-02 0.370E-01
DAV: 19 -0.151774823382E+04 0.55446E-03 -0.52731E-03 22424 0.689E-02 0.149E-01
DAV: 20 -0.151774825604E+04 -0.22222E-04 -0.14967E-03 22480 0.408E-02 0.145E-01
DAV: 21 -0.151774816035E+04 0.95686E-04 -0.13092E-03 22080 0.272E-02 0.850E-02
DAV: 22 -0.151774813074E+04 0.29616E-04 -0.40288E-04 20216 0.183E-02 0.628E-02
DAV: 23 -0.151774811793E+04 0.12804E-04 -0.17662E-04 15688 0.117E-02 0.323E-02
DAV: 24 -0.151774811741E+04 0.52602E-06 -0.56392E-05 13344 0.844E-03
7 F= -.15177481E+04 E0= -.15176665E+04 d E =-.188050E+02
curvature: -0.31 expect dE=-0.254E+02 dE for cont linesearch -0.108E-01
trial: gam= 0.55159 g(F)= 0.810E+02 g(S)= 0.635E+00 ort = 0.286E+01 (trialstep = 0.519E+00)
search vector abs. value= 0.156E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.152122753598E+04 -0.34794E+01 -0.69612E+03 18816 0.123E+02 0.391E+01
DAV: 2 -0.154424653817E+04 -0.23019E+02 -0.33739E+02 21504 0.245E+01 0.258E+01
DAV: 3 -0.154513634300E+04 -0.88980E+00 -0.39275E+01 22928 0.952E+00 0.243E+01
DAV: 4 -0.153687972543E+04 0.82566E+01 -0.34256E+01 23792 0.614E+00 0.136E+01
DAV: 5 -0.153506216978E+04 0.18176E+01 -0.86415E+00 23192 0.369E+00 0.109E+01
DAV: 6 -0.153416812103E+04 0.89405E+00 -0.68538E+00 21992 0.280E+00 0.947E+00
DAV: 7 -0.153399508177E+04 0.17304E+00 -0.45053E+00 22520 0.198E+00 0.914E+00
DAV: 8 -0.153401295136E+04 -0.17870E-01 -0.71418E+00 23888 0.209E+00 0.934E+00
DAV: 9 -0.153351826586E+04 0.49469E+00 -0.54523E+00 22808 0.140E+00 0.636E+00
DAV: 10 -0.153341105952E+04 0.10721E+00 -0.23739E+00 23960 0.115E+00 0.567E+00
DAV: 11 -0.153321770883E+04 0.19335E+00 -0.10468E+00 21992 0.852E-01 0.304E+00
DAV: 12 -0.153324914389E+04 -0.31435E-01 -0.89176E-01 23392 0.686E-01 0.358E+00
DAV: 13 -0.153318671460E+04 0.62429E-01 -0.82323E-01 23408 0.484E-01 0.264E+00
DAV: 14 -0.153317216848E+04 0.14546E-01 -0.39037E-01 23288 0.368E-01 0.193E+00
DAV: 15 -0.153316149919E+04 0.10669E-01 -0.64450E-02 22560 0.222E-01 0.112E+00
DAV: 16 -0.153315824487E+04 0.32543E-02 -0.26299E-02 22776 0.153E-01 0.794E-01
DAV: 17 -0.153315557787E+04 0.26670E-02 -0.15300E-02 22288 0.113E-01 0.406E-01
DAV: 18 -0.153315548704E+04 0.90825E-04 -0.76870E-03 22256 0.925E-02 0.422E-01
DAV: 19 -0.153315498063E+04 0.50641E-03 -0.66008E-03 22232 0.652E-02 0.215E-01
DAV: 20 -0.153315482487E+04 0.15576E-03 -0.25332E-03 22256 0.425E-02 0.128E-01
DAV: 21 -0.153315477905E+04 0.45825E-04 -0.10166E-03 22280 0.275E-02 0.968E-02
DAV: 22 -0.153315476433E+04 0.14722E-04 -0.71768E-04 20648 0.198E-02 0.781E-02
DAV: 23 -0.153315474435E+04 0.19979E-04 -0.26119E-04 16328 0.137E-02 0.562E-02
DAV: 24 -0.153315474128E+04 0.30715E-05 -0.20529E-04 14376 0.123E-02 0.624E-02
DAV: 25 -0.153315472736E+04 0.13921E-04 -0.16070E-04 13264 0.853E-03 0.211E-02
DAV: 26 -0.153315472872E+04 -0.13599E-05 -0.18642E-05 11048 0.541E-03
8 F= -.15331547E+04 E0= -.15331249E+04 d E =-.154066E+02
trial-energy change: -15.406611 1 .order -16.515211 -43.222593 10.192170
step: 0.4093(harm= 0.4201) dis= 0.16986 next Energy= -1534.243486 (dE=-0.165E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.153398432164E+04 -0.82959E+00 -0.31780E+02 18816 0.261E+01 0.762E+00
DAV: 2 -0.153613024403E+04 -0.21459E+01 -0.20075E+01 21936 0.507E+00 0.106E+01
DAV: 3 -0.153522377146E+04 0.90647E+00 -0.67815E+00 22832 0.246E+00 0.899E+00
DAV: 4 -0.153466911915E+04 0.55465E+00 -0.51423E+00 22552 0.150E+00 0.742E+00
DAV: 5 -0.153435819235E+04 0.31093E+00 -0.17894E+00 22728 0.108E+00 0.386E+00
DAV: 6 -0.153433695723E+04 0.21235E-01 -0.15587E+00 23128 0.912E-01 0.479E+00
DAV: 7 -0.153426220252E+04 0.74755E-01 -0.21115E+00 23296 0.749E-01 0.457E+00
DAV: 8 -0.153424546283E+04 0.16740E-01 -0.12702E+00 23464 0.579E-01 0.326E+00
DAV: 9 -0.153424473745E+04 0.72538E-03 -0.62628E-01 23496 0.480E-01 0.348E+00
DAV: 10 -0.153418412617E+04 0.60611E-01 -0.52468E-01 23192 0.395E-01 0.169E+00
DAV: 11 -0.153418726384E+04 -0.31377E-02 -0.94280E-02 23096 0.281E-01 0.149E+00
DAV: 12 -0.153417511715E+04 0.12147E-01 -0.36733E-02 23072 0.188E-01 0.766E-01
DAV: 13 -0.153417195188E+04 0.31653E-02 -0.15435E-02 22872 0.116E-01 0.290E-01
DAV: 14 -0.153417200058E+04 -0.48696E-04 -0.48678E-03 22024 0.700E-02 0.231E-01
DAV: 15 -0.153417160715E+04 0.39343E-03 -0.22309E-03 21936 0.443E-02 0.100E-01
DAV: 16 -0.153417166933E+04 -0.62179E-04 -0.10552E-03 22384 0.326E-02 0.121E-01
DAV: 17 -0.153417159052E+04 0.78810E-04 -0.96254E-04 22552 0.272E-02 0.893E-02
DAV: 18 -0.153417155486E+04 0.35663E-04 -0.25914E-04 21256 0.158E-02 0.562E-02
DAV: 19 -0.153417153880E+04 0.16060E-04 -0.19856E-04 14264 0.109E-02 0.326E-02
DAV: 20 -0.153417153290E+04 0.58958E-05 -0.50410E-05 12432 0.740E-03
9 F= -.15341715E+04 E0= -.15341347E+04 d E =-.164234E+02
curvature: -0.39 expect dE=-0.213E+02 dE for cont linesearch -0.309E-02
trial: gam= 0.54086 g(F)= 0.537E+02 g(S)= 0.955E+00 ort = 0.111E+01 (trialstep = 0.497E+00)
search vector abs. value= 0.102E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.153986266151E+04 -0.56911E+01 -0.42295E+03 18816 0.942E+01 0.238E+01
DAV: 2 -0.155429360995E+04 -0.14431E+02 -0.16447E+02 21504 0.166E+01 0.170E+01
DAV: 3 -0.155323274331E+04 0.10609E+01 -0.37900E+01 22416 0.569E+00 0.166E+01
DAV: 4 -0.155059581483E+04 0.26369E+01 -0.17698E+01 22240 0.351E+00 0.864E+00
DAV: 5 -0.154966168205E+04 0.93413E+00 -0.47222E+00 22336 0.219E+00 0.692E+00
DAV: 6 -0.154983710504E+04 -0.17542E+00 -0.69578E+00 22152 0.169E+00 0.924E+00
DAV: 7 -0.154936169863E+04 0.47541E+00 -0.54465E+00 22968 0.144E+00 0.453E+00
DAV: 8 -0.154938615468E+04 -0.24456E-01 -0.27757E+00 22920 0.143E+00 0.531E+00
DAV: 9 -0.154924789602E+04 0.13826E+00 -0.37919E+00 22712 0.945E-01 0.356E+00
DAV: 10 -0.154913827862E+04 0.10962E+00 -0.66125E-01 23400 0.645E-01 0.202E+00
DAV: 11 -0.154916306435E+04 -0.24786E-01 -0.40237E-01 22256 0.489E-01 0.281E+00
DAV: 12 -0.154911875006E+04 0.44314E-01 -0.41068E-01 23848 0.385E-01 0.165E+00
DAV: 13 -0.154910990738E+04 0.88427E-02 -0.98279E-02 22872 0.252E-01 0.105E+00
DAV: 14 -0.154910404714E+04 0.58602E-02 -0.50484E-02 22824 0.198E-01 0.711E-01
DAV: 15 -0.154910171684E+04 0.23303E-02 -0.26611E-02 22784 0.135E-01 0.417E-01
DAV: 16 -0.154910137240E+04 0.34444E-03 -0.21820E-02 22952 0.101E-01 0.378E-01
DAV: 17 -0.154910038125E+04 0.99115E-03 -0.60183E-03 22568 0.658E-02 0.182E-01
DAV: 18 -0.154910026448E+04 0.11677E-03 -0.16860E-03 22512 0.413E-02 0.117E-01
DAV: 19 -0.154910021741E+04 0.47072E-04 -0.60042E-04 22472 0.297E-02 0.827E-02
DAV: 20 -0.154910016701E+04 0.50400E-04 -0.20646E-04 21664 0.230E-02 0.344E-02
DAV: 21 -0.154910015583E+04 0.11179E-04 -0.83623E-05 19448 0.145E-02 0.173E-02
DAV: 22 -0.154910015264E+04 0.31887E-05 -0.22502E-05 12960 0.924E-03
10 F= -.15491002E+04 E0= -.15490973E+04 d E =-.149286E+02
trial-energy change: -14.928620 1 .order -13.715279 -27.491383 0.060824
step: 0.4963(harm= 0.4960) dis= 0.15115 next Energy= -1549.100206 (dE=-0.149E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.154910018460E+04 -0.28769E-04 -0.13350E-02 19264 0.168E-01 0.383E-02
DAV: 2 -0.154910024468E+04 -0.60085E-04 -0.51941E-04 21592 0.279E-02 0.673E-02
DAV: 3 -0.154910021608E+04 0.28607E-04 -0.27050E-04 15232 0.126E-02 0.401E-02
DAV: 4 -0.154910021644E+04 -0.36701E-06 -0.96477E-05 13264 0.789E-03
11 F= -.15491002E+04 E0= -.15490970E+04 d E =-.149287E+02
curvature: -0.44 expect dE=-0.214E+02 dE for cont linesearch -0.422E-06
trial: gam= 0.76053 g(F)= 0.488E+02 g(S)= 0.224E+00 ort =-0.992E-02 (trialstep = 0.469E+00)
search vector abs. value= 0.108E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.153983285238E+04 0.92674E+01 -0.40080E+03 18888 0.912E+01 0.224E+01
DAV: 2 -0.155230516876E+04 -0.12472E+02 -0.15437E+02 21592 0.169E+01 0.165E+01
DAV: 3 -0.155014570927E+04 0.21595E+01 -0.17314E+01 22544 0.565E+00 0.133E+01
DAV: 4 -0.154844216578E+04 0.17035E+01 -0.20289E+01 22072 0.313E+00 0.811E+00
DAV: 5 -0.154726287986E+04 0.11793E+01 -0.25152E+00 22440 0.220E+00 0.500E+00
DAV: 6 -0.154719812416E+04 0.64756E-01 -0.40988E+00 21640 0.155E+00 0.444E+00
DAV: 7 -0.154715707730E+04 0.41047E-01 -0.26652E+00 22568 0.111E+00 0.358E+00
DAV: 8 -0.154704738496E+04 0.10969E+00 -0.47371E-01 22544 0.755E-01 0.236E+00
DAV: 9 -0.154700753111E+04 0.39854E-01 -0.41457E-01 22640 0.473E-01 0.161E+00
DAV: 10 -0.154701260641E+04 -0.50753E-02 -0.33914E-01 22224 0.335E-01 0.153E+00
DAV: 11 -0.154699416866E+04 0.18438E-01 -0.69201E-02 22640 0.230E-01 0.708E-01
DAV: 12 -0.154699271133E+04 0.14573E-02 -0.51788E-02 22864 0.176E-01 0.545E-01
DAV: 13 -0.154699047531E+04 0.22360E-02 -0.11708E-02 22472 0.112E-01 0.232E-01
DAV: 14 -0.154699062559E+04 -0.15029E-03 -0.87530E-03 22576 0.725E-02 0.246E-01
DAV: 15 -0.154699002594E+04 0.59965E-03 -0.63226E-03 22736 0.526E-02 0.853E-02
DAV: 16 -0.154699003233E+04 -0.63864E-05 -0.60911E-04 22224 0.343E-02 0.946E-02
DAV: 17 -0.154698996698E+04 0.65347E-04 -0.46262E-04 21840 0.205E-02 0.305E-02
DAV: 18 -0.154698996701E+04 -0.28274E-07 -0.74891E-05 16560 0.134E-02
12 F= -.15469900E+04 E0= -.15469885E+04 d E =0.211025E+01
trial-energy change: 2.110249 1 .order 6.402101 -22.969284 35.773486
step: 0.2346(harm= 0.1833) dis= 0.08284 next Energy= -1555.387949 (dE=-0.629E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.155408478749E+04 -0.70948E+01 -0.10232E+03 18816 0.466E+01 0.119E+01
DAV: 2 -0.155720804411E+04 -0.31233E+01 -0.40383E+01 21688 0.817E+00 0.111E+01
DAV: 3 -0.155662946250E+04 0.57858E+00 -0.19648E+01 22272 0.331E+00 0.926E+00
DAV: 4 -0.155524175402E+04 0.13877E+01 -0.30514E+00 22344 0.191E+00 0.578E+00
DAV: 5 -0.155522526730E+04 0.16487E-01 -0.67146E+00 22288 0.123E+00 0.441E+00
DAV: 6 -0.155513166339E+04 0.93604E-01 -0.13160E+00 22256 0.964E-01 0.494E+00
DAV: 7 -0.155500371623E+04 0.12795E+00 -0.37918E+00 23232 0.785E-01 0.220E+00
DAV: 8 -0.155498668882E+04 0.17027E-01 -0.33147E-01 22600 0.639E-01 0.214E+00
DAV: 9 -0.155496860373E+04 0.18085E-01 -0.40525E-01 22640 0.451E-01 0.185E+00
DAV: 10 -0.155494731696E+04 0.21287E-01 -0.21189E-01 22864 0.371E-01 0.102E+00
DAV: 11 -0.155493819314E+04 0.91238E-02 -0.60629E-02 22624 0.255E-01 0.984E-01
DAV: 12 -0.155492989364E+04 0.82995E-02 -0.34337E-02 22336 0.151E-01 0.784E-01
DAV: 13 -0.155492270976E+04 0.71839E-02 -0.19876E-02 23312 0.134E-01 0.513E-01
DAV: 14 -0.155492017808E+04 0.25317E-02 -0.12832E-02 22960 0.103E-01 0.344E-01
DAV: 15 -0.155491917582E+04 0.10023E-02 -0.49137E-03 22552 0.818E-02 0.197E-01
DAV: 16 -0.155491912293E+04 0.52889E-04 -0.26430E-03 22632 0.581E-02 0.184E-01
DAV: 17 -0.155491876668E+04 0.35625E-03 -0.10609E-03 22504 0.346E-02 0.722E-02
DAV: 18 -0.155491874485E+04 0.21833E-04 -0.33739E-04 21344 0.232E-02 0.552E-02
DAV: 19 -0.155491870437E+04 0.40476E-04 -0.21560E-04 18304 0.211E-02 0.273E-02
DAV: 20 -0.155491870132E+04 0.30554E-05 -0.44392E-05 18144 0.116E-02
13 F= -.15549187E+04 E0= -.15549217E+04 d E =-.581848E+01
curvature: -0.20 expect dE=-0.917E+01 dE for cont linesearch -0.226E-05
trial: gam= 0.69507 g(F)= 0.469E+02 g(S)= 0.120E+00 ort = 0.353E-01 (trialstep = 0.422E+00)
search vector abs. value= 0.992E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.155375209793E+04 0.11666E+01 -0.29326E+03 18816 0.783E+01 0.211E+01
DAV: 2 -0.156293519051E+04 -0.91831E+01 -0.11716E+02 21808 0.140E+01 0.164E+01
DAV: 3 -0.156133749160E+04 0.15977E+01 -0.22130E+01 22216 0.500E+00 0.121E+01
DAV: 4 -0.155952076414E+04 0.18167E+01 -0.95632E+00 21736 0.270E+00 0.808E+00
DAV: 5 -0.155895854406E+04 0.56222E+00 -0.27756E+00 21832 0.192E+00 0.731E+00
DAV: 6 -0.155888413819E+04 0.74406E-01 -0.67750E+00 22128 0.162E+00 0.622E+00
DAV: 7 -0.155868251368E+04 0.20162E+00 -0.29918E+00 22368 0.147E+00 0.461E+00
DAV: 8 -0.155850409888E+04 0.17841E+00 -0.27116E+00 22744 0.101E+00 0.210E+00
DAV: 9 -0.155856253621E+04 -0.58437E-01 -0.11284E+00 22400 0.775E-01 0.362E+00
DAV: 10 -0.155845774369E+04 0.10479E+00 -0.35050E-01 22592 0.523E-01 0.112E+00
DAV: 11 -0.155845851965E+04 -0.77596E-03 -0.19950E-01 22256 0.378E-01 0.102E+00
DAV: 12 -0.155845345907E+04 0.50606E-02 -0.94255E-02 22472 0.256E-01 0.891E-01
DAV: 13 -0.155844688106E+04 0.65780E-02 -0.70350E-02 22576 0.167E-01 0.373E-01
DAV: 14 -0.155844623863E+04 0.64244E-03 -0.17271E-02 22360 0.115E-01 0.239E-01
DAV: 15 -0.155844610340E+04 0.13522E-03 -0.75280E-03 22312 0.830E-02 0.251E-01
DAV: 16 -0.155844554638E+04 0.55702E-03 -0.32610E-03 22496 0.549E-02 0.923E-02
DAV: 17 -0.155844548461E+04 0.61772E-04 -0.10955E-03 22160 0.367E-02 0.596E-02
DAV: 18 -0.155844547576E+04 0.88539E-05 -0.41504E-04 21968 0.203E-02 0.473E-02
DAV: 19 -0.155844546521E+04 0.10545E-04 -0.24623E-04 16560 0.146E-02 0.341E-02
DAV: 20 -0.155844545567E+04 0.95428E-05 -0.11106E-04 14760 0.105E-02 0.206E-02
DAV: 21 -0.155844545517E+04 0.50437E-06 -0.72793E-05 13288 0.865E-03
14 F= -.15584455E+04 E0= -.15584358E+04 d E =-.352675E+01
trial-energy change: -3.526754 1 .order -4.747396 -19.851180 10.356388
step: 0.2527(harm= 0.2772) dis= 0.08607 next Energy= -1560.601088 (dE=-0.568E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.155985900513E+04 -0.14135E+01 -0.47679E+02 18816 0.316E+01 0.698E+00
DAV: 2 -0.156137098155E+04 -0.15120E+01 -0.14225E+01 21552 0.525E+00 0.719E+00
DAV: 3 -0.156113868429E+04 0.23230E+00 -0.38752E+00 22312 0.197E+00 0.639E+00
DAV: 4 -0.156058540560E+04 0.55328E+00 -0.94945E-01 22368 0.116E+00 0.292E+00
DAV: 5 -0.156051897846E+04 0.66427E-01 -0.52103E-01 21688 0.778E-01 0.264E+00
DAV: 6 -0.156052220216E+04 -0.32237E-02 -0.12753E+00 22592 0.661E-01 0.225E+00
DAV: 7 -0.156048196415E+04 0.40238E-01 -0.57232E-01 22712 0.473E-01 0.191E+00
DAV: 8 -0.156047334872E+04 0.86154E-02 -0.68835E-01 23016 0.368E-01 0.195E+00
DAV: 9 -0.156045888413E+04 0.14465E-01 -0.38981E-01 23248 0.276E-01 0.112E+00
DAV: 10 -0.156044786903E+04 0.11015E-01 -0.75155E-02 22720 0.165E-01 0.372E-01
DAV: 11 -0.156045002096E+04 -0.21519E-02 -0.28076E-02 22616 0.115E-01 0.533E-01
DAV: 12 -0.156044796690E+04 0.20541E-02 -0.21595E-02 22672 0.852E-02 0.302E-01
DAV: 13 -0.156044741470E+04 0.55220E-03 -0.70236E-03 23128 0.653E-02 0.162E-01
DAV: 14 -0.156044722119E+04 0.19351E-03 -0.15555E-03 22480 0.438E-02 0.966E-02
DAV: 15 -0.156044718014E+04 0.41058E-04 -0.33284E-04 22080 0.284E-02 0.732E-02
DAV: 16 -0.156044713568E+04 0.44452E-04 -0.16334E-04 20616 0.199E-02 0.360E-02
DAV: 17 -0.156044712040E+04 0.15286E-04 -0.79910E-05 14456 0.116E-02 0.181E-02
DAV: 18 -0.156044711794E+04 0.24585E-05 -0.15840E-05 13504 0.797E-03
15 F= -.15604471E+04 E0= -.15604363E+04 d E =-.552842E+01
curvature: -0.28 expect dE=-0.526E+01 dE for cont linesearch -0.139E-02
trial: gam= 0.35436 g(F)= 0.184E+02 g(S)= 0.115E+00 ort = 0.697E+00 (trialstep = 0.388E+00)
search vector abs. value= 0.315E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156379887848E+04 -0.33518E+01 -0.84147E+02 18816 0.428E+01 0.969E+00
DAV: 2 -0.156687615037E+04 -0.30773E+01 -0.45925E+01 22160 0.761E+00 0.918E+00
DAV: 3 -0.156625964477E+04 0.61651E+00 -0.14674E+01 22024 0.311E+00 0.774E+00
DAV: 4 -0.156588289372E+04 0.37675E+00 -0.95811E+00 22272 0.169E+00 0.548E+00
DAV: 5 -0.156546931212E+04 0.41358E+00 -0.15529E+00 22264 0.111E+00 0.422E+00
DAV: 6 -0.156527720952E+04 0.19210E+00 -0.91584E-01 21824 0.762E-01 0.284E+00
DAV: 7 -0.156549169360E+04 -0.21448E+00 -0.20299E+00 23136 0.955E-01 0.754E+00
DAV: 8 -0.156531021420E+04 0.18148E+00 -0.74028E-01 22608 0.926E-01 0.448E+00
DAV: 9 -0.156516026391E+04 0.14995E+00 -0.71928E-01 21960 0.606E-01 0.131E+00
DAV: 10 -0.156516616855E+04 -0.59046E-02 -0.18584E-01 21824 0.427E-01 0.125E+00
DAV: 11 -0.156515161744E+04 0.14551E-01 -0.12444E-01 21832 0.253E-01 0.503E-01
DAV: 12 -0.156515298820E+04 -0.13708E-02 -0.73389E-02 22512 0.195E-01 0.566E-01
DAV: 13 -0.156515074552E+04 0.22427E-02 -0.35133E-02 22640 0.112E-01 0.350E-01
DAV: 14 -0.156514994443E+04 0.80109E-03 -0.12489E-02 23800 0.897E-02 0.246E-01
DAV: 15 -0.156514946156E+04 0.48287E-03 -0.49848E-03 22528 0.607E-02 0.101E-01
DAV: 16 -0.156514940528E+04 0.56281E-04 -0.10269E-03 22360 0.419E-02 0.963E-02
DAV: 17 -0.156514929248E+04 0.11280E-03 -0.63143E-04 22696 0.252E-02 0.440E-02
DAV: 18 -0.156514927727E+04 0.15211E-04 -0.16718E-04 20424 0.159E-02 0.349E-02
DAV: 19 -0.156514925608E+04 0.21187E-04 -0.61105E-05 16440 0.132E-02 0.248E-02
DAV: 20 -0.156514922820E+04 0.27884E-04 -0.57679E-05 15640 0.155E-02 0.137E-02
DAV: 21 -0.156514921410E+04 0.14099E-04 -0.47923E-05 17792 0.130E-02 0.163E-02
DAV: 22 -0.156514918998E+04 0.24115E-04 -0.43377E-05 15000 0.189E-02 0.156E-02
DAV: 23 -0.156514916671E+04 0.23275E-04 -0.11596E-04 20568 0.215E-02 0.991E-03
DAV: 24 -0.156514915713E+04 0.95782E-05 -0.73862E-05 19848 0.157E-02
16 F= -.15651492E+04 E0= -.15651323E+04 d E =-.470204E+01
trial-energy change: -4.702039 1 .order -4.636725 -7.290440 -1.983010
step: 0.5200(harm= 0.5330) dis= 0.09064 next Energy= -1565.488826 (dE=-0.504E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156533822340E+04 -0.18906E+00 -0.97908E+01 18816 0.146E+01 0.330E+00
DAV: 2 -0.156585065135E+04 -0.51243E+00 -0.66071E+00 22248 0.264E+00 0.501E+00
DAV: 3 -0.156567509494E+04 0.17556E+00 -0.22497E+00 22080 0.118E+00 0.392E+00
DAV: 4 -0.156558231126E+04 0.92784E-01 -0.22151E+00 22440 0.643E-01 0.281E+00
DAV: 5 -0.156549497209E+04 0.87339E-01 -0.62865E-01 22208 0.417E-01 0.114E+00
DAV: 6 -0.156551642299E+04 -0.21451E-01 -0.34933E-01 22336 0.349E-01 0.239E+00
DAV: 7 -0.156548214852E+04 0.34274E-01 -0.38265E-01 21968 0.291E-01 0.678E-01
DAV: 8 -0.156548622560E+04 -0.40771E-02 -0.69412E-02 22672 0.210E-01 0.898E-01
DAV: 9 -0.156548019133E+04 0.60343E-02 -0.42167E-02 22776 0.156E-01 0.466E-01
DAV: 10 -0.156547950575E+04 0.68558E-03 -0.10403E-02 22808 0.108E-01 0.353E-01
DAV: 11 -0.156547867285E+04 0.83290E-03 -0.10562E-02 22520 0.645E-02 0.186E-01
DAV: 12 -0.156547851811E+04 0.15475E-03 -0.22326E-03 22512 0.398E-02 0.114E-01
DAV: 13 -0.156547842066E+04 0.97448E-04 -0.93957E-04 22328 0.239E-02 0.644E-02
DAV: 14 -0.156547842214E+04 -0.14784E-05 -0.48830E-04 20784 0.187E-02 0.583E-02
DAV: 15 -0.156547838612E+04 0.36017E-04 -0.23347E-04 18352 0.150E-02 0.235E-02
DAV: 16 -0.156547838888E+04 -0.27563E-05 -0.10062E-04 14480 0.103E-02 0.257E-02
DAV: 17 -0.156547838109E+04 0.77813E-05 -0.50849E-05 12120 0.699E-03
17 F= -.15654784E+04 E0= -.15654572E+04 d E =-.503126E+01
curvature: -0.44 expect dE=-0.665E+01 dE for cont linesearch -0.502E-03
trial: gam= 0.76677 g(F)= 0.149E+02 g(S)= 0.124E+00 ort =-0.189E+00 (trialstep = 0.393E+00)
search vector abs. value= 0.332E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156759669358E+04 -0.21183E+01 -0.89801E+02 18816 0.440E+01 0.816E+00
DAV: 2 -0.156992131006E+04 -0.23246E+01 -0.26413E+01 21712 0.680E+00 0.756E+00
DAV: 3 -0.156965950930E+04 0.26180E+00 -0.34210E+00 21920 0.220E+00 0.593E+00
DAV: 4 -0.156948069545E+04 0.17881E+00 -0.34317E+00 22128 0.125E+00 0.495E+00
DAV: 5 -0.156918743022E+04 0.29327E+00 -0.43621E-01 22168 0.862E-01 0.267E+00
DAV: 6 -0.156919286970E+04 -0.54395E-02 -0.89018E-01 22336 0.826E-01 0.316E+00
DAV: 7 -0.156918838265E+04 0.44870E-02 -0.20477E+00 22304 0.696E-01 0.243E+00
DAV: 8 -0.156910475022E+04 0.83632E-01 -0.21182E-01 22824 0.476E-01 0.804E-01
DAV: 9 -0.156910647818E+04 -0.17280E-02 -0.98936E-02 21984 0.274E-01 0.815E-01
DAV: 10 -0.156910311539E+04 0.33628E-02 -0.83105E-02 22176 0.188E-01 0.558E-01
DAV: 11 -0.156910189782E+04 0.12176E-02 -0.40547E-02 22280 0.111E-01 0.396E-01
DAV: 12 -0.156910095443E+04 0.94339E-03 -0.16318E-02 22368 0.818E-02 0.219E-01
DAV: 13 -0.156910067502E+04 0.27940E-03 -0.64758E-03 22664 0.586E-02 0.161E-01
DAV: 14 -0.156910069730E+04 -0.22277E-04 -0.47082E-03 22376 0.388E-02 0.160E-01
DAV: 15 -0.156910046954E+04 0.22776E-03 -0.16679E-03 22584 0.304E-02 0.438E-02
DAV: 16 -0.156910049155E+04 -0.22013E-04 -0.28802E-04 21920 0.165E-02 0.462E-02
DAV: 17 -0.156910046817E+04 0.23381E-04 -0.12390E-04 14352 0.999E-03 0.160E-02
DAV: 18 -0.156910047049E+04 -0.23123E-05 -0.15555E-05 12384 0.654E-03
18 F= -.15691005E+04 E0= -.15690882E+04 d E =-.362209E+01
trial-energy change: -3.622089 1 .order -3.613569 -5.835194 -1.391944
step: 0.5158(harm= 0.5158) dis= 0.09179 next Energy= -1569.309979 (dE=-0.383E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156917835084E+04 -0.77883E-01 -0.88428E+01 18816 0.138E+01 0.252E+00
DAV: 2 -0.156941912717E+04 -0.24078E+00 -0.25480E+00 21592 0.210E+00 0.288E+00
DAV: 3 -0.156936698950E+04 0.52138E-01 -0.46044E-01 22240 0.720E-01 0.195E+00
DAV: 4 -0.156934213760E+04 0.24852E-01 -0.13656E-01 21792 0.389E-01 0.167E+00
DAV: 5 -0.156931849944E+04 0.23638E-01 -0.93020E-02 22240 0.268E-01 0.820E-01
DAV: 6 -0.156933228497E+04 -0.13786E-01 -0.20802E-01 22112 0.266E-01 0.163E+00
DAV: 7 -0.156931464601E+04 0.17639E-01 -0.22752E-01 22384 0.192E-01 0.538E-01
DAV: 8 -0.156931401393E+04 0.63208E-03 -0.27685E-02 22528 0.123E-01 0.398E-01
DAV: 9 -0.156931273042E+04 0.12835E-02 -0.10084E-02 22408 0.732E-02 0.199E-01
DAV: 10 -0.156931276038E+04 -0.29963E-04 -0.59649E-03 21800 0.511E-02 0.197E-01
DAV: 11 -0.156931252779E+04 0.23260E-03 -0.40350E-03 22520 0.333E-02 0.981E-02
DAV: 12 -0.156931249386E+04 0.33930E-04 -0.68353E-04 21432 0.213E-02 0.702E-02
DAV: 13 -0.156931245886E+04 0.34999E-04 -0.44585E-04 20040 0.156E-02 0.402E-02
DAV: 14 -0.156931245583E+04 0.30272E-05 -0.13308E-04 15136 0.119E-02 0.275E-02
DAV: 15 -0.156931244884E+04 0.69850E-05 -0.51740E-05 13824 0.794E-03
19 F= -.15693124E+04 E0= -.15693011E+04 d E =-.383407E+01
curvature: -0.58 expect dE=-0.116E+02 dE for cont linesearch -0.208E-03
trial: gam= 1.23269 g(F)= 0.201E+02 g(S)= 0.610E-01 ort =-0.109E+00 (trialstep = 0.197E+00)
search vector abs. value= 0.704E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.157115992720E+04 -0.18475E+01 -0.48299E+02 18816 0.320E+01 0.574E+00
DAV: 2 -0.157219502938E+04 -0.10351E+01 -0.13351E+01 21728 0.480E+00 0.542E+00
DAV: 3 -0.157211368339E+04 0.81346E-01 -0.41509E+00 22328 0.158E+00 0.475E+00
DAV: 4 -0.157197713815E+04 0.13655E+00 -0.17170E+00 22224 0.912E-01 0.350E+00
DAV: 5 -0.157184269950E+04 0.13444E+00 -0.27758E-01 22464 0.608E-01 0.200E+00
DAV: 6 -0.157187108636E+04 -0.28387E-01 -0.80759E-01 22784 0.555E-01 0.279E+00
DAV: 7 -0.157182469562E+04 0.46391E-01 -0.83649E-01 22120 0.475E-01 0.159E+00
DAV: 8 -0.157181142786E+04 0.13268E-01 -0.38924E-01 22504 0.308E-01 0.106E+00
DAV: 9 -0.157181347040E+04 -0.20425E-02 -0.20027E-01 22328 0.217E-01 0.113E+00
DAV: 10 -0.157180394615E+04 0.95242E-02 -0.91045E-02 22640 0.153E-01 0.344E-01
DAV: 11 -0.157180352825E+04 0.41790E-03 -0.14262E-02 22384 0.956E-02 0.216E-01
DAV: 12 -0.157180343545E+04 0.92803E-04 -0.56779E-03 22312 0.593E-02 0.171E-01
DAV: 13 -0.157180312709E+04 0.30837E-03 -0.18698E-03 22576 0.387E-02 0.898E-02
DAV: 14 -0.157180315220E+04 -0.25113E-04 -0.13999E-03 22304 0.256E-02 0.885E-02
DAV: 15 -0.157180308089E+04 0.71306E-04 -0.73741E-04 22136 0.192E-02 0.372E-02
DAV: 16 -0.157180307571E+04 0.51799E-05 -0.10597E-04 16856 0.114E-02 0.215E-02
DAV: 17 -0.157180307139E+04 0.43261E-05 -0.18151E-05 12600 0.645E-03
20 F= -.15718031E+04 E0= -.15717960E+04 d E =-.249062E+01
trial-energy change: -2.490623 1 .order -2.589347 -3.948674 -1.230020
step: 0.3398(harm= 0.2861) dis= 0.10790 next Energy= -1572.211258 (dE=-0.290E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.157179304660E+04 0.10029E-01 -0.25293E+02 18816 0.232E+01 0.404E+00
DAV: 2 -0.157235620538E+04 -0.56316E+00 -0.68631E+00 21768 0.342E+00 0.376E+00
DAV: 3 -0.157235892753E+04 -0.27222E-02 -0.15605E+00 22360 0.108E+00 0.399E+00
DAV: 4 -0.157222135912E+04 0.13757E+00 -0.93929E-01 22288 0.654E-01 0.223E+00
DAV: 5 -0.157219167188E+04 0.29687E-01 -0.49976E-01 22200 0.433E-01 0.159E+00
DAV: 6 -0.157220872441E+04 -0.17053E-01 -0.66117E-01 22720 0.419E-01 0.223E+00
DAV: 7 -0.157218264013E+04 0.26084E-01 -0.62521E-01 22664 0.357E-01 0.131E+00
DAV: 8 -0.157216935382E+04 0.13286E-01 -0.14152E-01 22712 0.244E-01 0.556E-01
DAV: 9 -0.157216803383E+04 0.13200E-02 -0.33536E-02 22072 0.149E-01 0.364E-01
DAV: 10 -0.157216697599E+04 0.10578E-02 -0.11342E-02 22440 0.951E-02 0.195E-01
DAV: 11 -0.157216689330E+04 0.82693E-04 -0.49275E-03 22264 0.541E-02 0.159E-01
DAV: 12 -0.157216672072E+04 0.17258E-03 -0.29430E-03 22336 0.311E-02 0.964E-02
DAV: 13 -0.157216664334E+04 0.77382E-04 -0.81429E-04 21840 0.233E-02 0.447E-02
DAV: 14 -0.157216663447E+04 0.88649E-05 -0.16943E-04 21520 0.172E-02 0.160E-02
DAV: 15 -0.157216663456E+04 -0.88316E-07 -0.36060E-05 13224 0.868E-03
21 F= -.15721666E+04 E0= -.15721633E+04 d E =-.285419E+01
curvature: -0.32 expect dE=-0.549E+01 dE for cont linesearch -0.331E-02
trial: gam= 0.80476 g(F)= 0.170E+02 g(S)= 0.128E+00 ort =-0.853E+00 (trialstep = 0.226E+00)
search vector abs. value= 0.614E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.157403456783E+04 -0.18679E+01 -0.56599E+02 18816 0.349E+01 0.590E+00
DAV: 2 -0.157546214670E+04 -0.14276E+01 -0.16611E+01 21664 0.515E+00 0.522E+00
DAV: 3 -0.157543956217E+04 0.22585E-01 -0.43661E+00 22376 0.154E+00 0.550E+00
DAV: 4 -0.157522896398E+04 0.21060E+00 -0.34675E+00 22376 0.958E-01 0.376E+00
DAV: 5 -0.157507753352E+04 0.15143E+00 -0.10760E+00 22344 0.632E-01 0.169E+00
DAV: 6 -0.157506818011E+04 0.93534E-02 -0.46730E-01 22224 0.642E-01 0.128E+00
DAV: 7 -0.157506990647E+04 -0.17264E-02 -0.45335E-01 22208 0.423E-01 0.134E+00
DAV: 8 -0.157505165405E+04 0.18252E-01 -0.14801E-01 22760 0.285E-01 0.909E-01
DAV: 9 -0.157504861833E+04 0.30357E-02 -0.32864E-02 22048 0.152E-01 0.610E-01
DAV: 10 -0.157504592577E+04 0.26926E-02 -0.22825E-02 21976 0.125E-01 0.304E-01
DAV: 11 -0.157504601998E+04 -0.94203E-04 -0.17355E-02 22288 0.851E-02 0.269E-01
DAV: 12 -0.157504543075E+04 0.58922E-03 -0.43656E-03 22352 0.507E-02 0.131E-01
DAV: 13 -0.157504546282E+04 -0.32065E-04 -0.20127E-03 22232 0.384E-02 0.125E-01
DAV: 14 -0.157504529640E+04 0.16642E-03 -0.12005E-03 22392 0.264E-02 0.376E-02
DAV: 15 -0.157504529369E+04 0.27040E-05 -0.12623E-04 21208 0.151E-02 0.145E-02
DAV: 16 -0.157504529391E+04 -0.22107E-06 -0.15309E-05 12976 0.738E-03
22 F= -.15750453E+04 E0= -.15750355E+04 d E =-.287866E+01
trial-energy change: -2.878659 1 .order -2.868091 -3.713383 -2.022798
step: 0.4756(harm= 0.4954) dis= 0.17241 next Energy= -1576.181142 (dE=-0.401E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.157490947003E+04 0.13582E+00 -0.69767E+02 18816 0.387E+01 0.657E+00
DAV: 2 -0.157671195605E+04 -0.18025E+01 -0.20743E+01 21752 0.574E+00 0.608E+00
DAV: 3 -0.157664553564E+04 0.66420E-01 -0.69696E+00 22744 0.171E+00 0.567E+00
DAV: 4 -0.157640569546E+04 0.23984E+00 -0.35732E+00 22240 0.104E+00 0.441E+00
DAV: 5 -0.157618807796E+04 0.21762E+00 -0.13661E+00 22296 0.695E-01 0.169E+00
DAV: 6 -0.157622273045E+04 -0.34652E-01 -0.47543E-01 21808 0.733E-01 0.250E+00
DAV: 7 -0.157619750189E+04 0.25229E-01 -0.44440E-01 22280 0.508E-01 0.216E+00
DAV: 8 -0.157616798411E+04 0.29518E-01 -0.12499E-01 22328 0.311E-01 0.972E-01
DAV: 9 -0.157616036342E+04 0.76207E-02 -0.94204E-02 22360 0.196E-01 0.473E-01
DAV: 10 -0.157616032309E+04 0.40336E-04 -0.37067E-02 22064 0.130E-01 0.426E-01
DAV: 11 -0.157615932243E+04 0.10007E-02 -0.26709E-02 22440 0.878E-02 0.270E-01
DAV: 12 -0.157615879703E+04 0.52540E-03 -0.48032E-03 21632 0.558E-02 0.104E-01
DAV: 13 -0.157615878034E+04 0.16690E-04 -0.94858E-04 21976 0.360E-02 0.604E-02
DAV: 14 -0.157615877345E+04 0.68942E-05 -0.91095E-04 22352 0.211E-02 0.429E-02
DAV: 15 -0.157615875427E+04 0.19176E-04 -0.23374E-04 16120 0.111E-02 0.184E-02
DAV: 16 -0.157615875410E+04 0.16703E-06 -0.49634E-05 13344 0.784E-03
23 F= -.15761588E+04 E0= -.15761435E+04 d E =-.399212E+01
curvature: -0.92 expect dE=-0.144E+02 dE for cont linesearch -0.110E-02
trial: gam= 0.68442 g(F)= 0.155E+02 g(S)= 0.119E+00 ort =-0.272E+00 (trialstep = 0.276E+00)
search vector abs. value= 0.440E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.157792282243E+04 -0.17641E+01 -0.56668E+02 18816 0.346E+01 0.691E+00
DAV: 2 -0.157969453312E+04 -0.17717E+01 -0.20342E+01 21904 0.543E+00 0.830E+00
DAV: 3 -0.157903789915E+04 0.65663E+00 -0.87735E+00 22248 0.188E+00 0.537E+00
DAV: 4 -0.157886355067E+04 0.17435E+00 -0.35007E+00 21744 0.113E+00 0.493E+00
DAV: 5 -0.157866111022E+04 0.20244E+00 -0.26917E+00 22424 0.781E-01 0.195E+00
DAV: 6 -0.157866810020E+04 -0.69900E-02 -0.56404E-01 21600 0.605E-01 0.224E+00
DAV: 7 -0.157863912602E+04 0.28974E-01 -0.76179E-01 22568 0.426E-01 0.148E+00
DAV: 8 -0.157863993645E+04 -0.81043E-03 -0.10647E-01 22376 0.278E-01 0.122E+00
DAV: 9 -0.157862597885E+04 0.13958E-01 -0.67758E-02 22696 0.199E-01 0.545E-01
DAV: 10 -0.157862392524E+04 0.20536E-02 -0.36438E-02 22136 0.109E-01 0.377E-01
DAV: 11 -0.157862335145E+04 0.57379E-03 -0.16979E-02 22528 0.864E-02 0.290E-01
DAV: 12 -0.157862260067E+04 0.75078E-03 -0.69367E-03 22592 0.604E-02 0.116E-01
DAV: 13 -0.157862251949E+04 0.81173E-04 -0.10592E-03 21488 0.353E-02 0.532E-02
DAV: 14 -0.157862252736E+04 -0.78716E-05 -0.69908E-04 22816 0.246E-02 0.480E-02
DAV: 15 -0.157862249921E+04 0.28150E-04 -0.37343E-04 20448 0.154E-02 0.215E-02
DAV: 16 -0.157862249594E+04 0.32729E-05 -0.60880E-05 13456 0.782E-03
24 F= -.15786225E+04 E0= -.15786118E+04 d E =-.246374E+01
trial-energy change: -2.463742 1 .order -2.312120 -4.256397 -0.367842
step: 0.2964(harm= 0.3016) dis= 0.07867 next Energy= -1578.636462 (dE=-0.248E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.157863265821E+04 -0.10159E-01 -0.32696E+00 19008 0.263E+00 0.510E-01
DAV: 2 -0.157864364006E+04 -0.10982E-01 -0.11493E-01 21744 0.405E-01 0.892E-01
DAV: 3 -0.157863877755E+04 0.48625E-02 -0.55631E-02 21992 0.148E-01 0.579E-01
DAV: 4 -0.157863921797E+04 -0.44042E-03 -0.18217E-02 21848 0.103E-01 0.594E-01
DAV: 5 -0.157863601765E+04 0.32003E-02 -0.97750E-03 22096 0.763E-02 0.152E-01
DAV: 6 -0.157863658933E+04 -0.57168E-03 -0.62851E-03 21920 0.598E-02 0.246E-01
DAV: 7 -0.157863602007E+04 0.56926E-03 -0.63774E-03 22136 0.455E-02 0.115E-01
DAV: 8 -0.157863597414E+04 0.45927E-04 -0.17002E-03 22032 0.234E-02 0.715E-02
DAV: 9 -0.157863593962E+04 0.34526E-04 -0.36800E-04 19536 0.151E-02 0.349E-02
DAV: 10 -0.157863593170E+04 0.79205E-05 -0.22521E-04 14280 0.943E-03 0.238E-02
DAV: 11 -0.157863593335E+04 -0.16580E-05 -0.10619E-04 12784 0.579E-03 0.239E-02
DAV: 12 -0.157863592755E+04 0.58027E-05 -0.47425E-05 11264 0.424E-03
25 F= -.15786359E+04 E0= -.15786255E+04 d E =-.247717E+01
curvature: -0.41 expect dE=-0.474E+01 dE for cont linesearch -0.261E-04
trial: gam= 0.58643 g(F)= 0.114E+02 g(S)= 0.497E-01 ort =-0.528E-01 (trialstep = 0.280E+00)
search vector abs. value= 0.266E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.158019013013E+04 -0.15542E+01 -0.33165E+02 18816 0.267E+01 0.556E+00
DAV: 2 -0.158135184917E+04 -0.11617E+01 -0.13600E+01 21928 0.424E+00 0.726E+00
DAV: 3 -0.158092083208E+04 0.43102E+00 -0.69325E+00 22192 0.157E+00 0.502E+00
DAV: 4 -0.158087394994E+04 0.46882E-01 -0.50096E+00 22096 0.100E+00 0.464E+00
DAV: 5 -0.158062951106E+04 0.24444E+00 -0.17163E+00 22328 0.734E-01 0.174E+00
DAV: 6 -0.158068877548E+04 -0.59264E-01 -0.90043E-01 22032 0.583E-01 0.278E+00
DAV: 7 -0.158062605844E+04 0.62717E-01 -0.35403E-01 21992 0.440E-01 0.156E+00
DAV: 8 -0.158061047648E+04 0.15582E-01 -0.21046E-01 22704 0.300E-01 0.874E-01
DAV: 9 -0.158060748451E+04 0.29920E-02 -0.74151E-02 22296 0.216E-01 0.577E-01
DAV: 10 -0.158060503594E+04 0.24486E-02 -0.32629E-02 22336 0.128E-01 0.343E-01
DAV: 11 -0.158060417099E+04 0.86496E-03 -0.12714E-02 22160 0.795E-02 0.179E-01
DAV: 12 -0.158060390153E+04 0.26946E-03 -0.29524E-03 22104 0.420E-02 0.958E-02
DAV: 13 -0.158060384114E+04 0.60387E-04 -0.11590E-03 21904 0.329E-02 0.540E-02
DAV: 14 -0.158060382276E+04 0.18381E-04 -0.46474E-04 22264 0.236E-02 0.353E-02
DAV: 15 -0.158060380979E+04 0.12967E-04 -0.24399E-04 17632 0.134E-02 0.215E-02
DAV: 16 -0.158060380412E+04 0.56744E-05 -0.58611E-05 12944 0.865E-03
26 F= -.15806038E+04 E0= -.15805973E+04 d E =-.196788E+01
trial-energy change: -1.967877 1 .order -1.983827 -3.206922 -0.760732
step: 0.3715(harm= 0.3667) dis= 0.08155 next Energy= -1580.728012 (dE=-0.209E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.158067998627E+04 -0.76176E-01 -0.35699E+01 18816 0.875E+00 0.178E+00
DAV: 2 -0.158082413501E+04 -0.14415E+00 -0.15930E+00 21928 0.138E+00 0.310E+00
DAV: 3 -0.158075941983E+04 0.64715E-01 -0.10453E+00 22208 0.525E-01 0.190E+00
DAV: 4 -0.158076541154E+04 -0.59917E-02 -0.40941E-01 22040 0.349E-01 0.202E+00
DAV: 5 -0.158072762575E+04 0.37786E-01 -0.20690E-01 22408 0.263E-01 0.545E-01
DAV: 6 -0.158073315179E+04 -0.55260E-02 -0.48617E-02 21664 0.183E-01 0.842E-01
DAV: 7 -0.158072738240E+04 0.57694E-02 -0.39547E-02 22152 0.149E-01 0.380E-01
DAV: 8 -0.158072590166E+04 0.14807E-02 -0.12388E-02 21960 0.979E-02 0.151E-01
DAV: 9 -0.158072614435E+04 -0.24269E-03 -0.65867E-03 21928 0.548E-02 0.200E-01
DAV: 10 -0.158072580628E+04 0.33807E-03 -0.42995E-03 22392 0.386E-02 0.915E-02
DAV: 11 -0.158072574584E+04 0.60444E-04 -0.75598E-04 22400 0.215E-02 0.523E-02
DAV: 12 -0.158072572655E+04 0.19286E-04 -0.22769E-04 18480 0.146E-02 0.414E-02
DAV: 13 -0.158072570855E+04 0.18007E-04 -0.26610E-04 15304 0.123E-02 0.267E-02
DAV: 14 -0.158072569329E+04 0.15261E-04 -0.11834E-04 15704 0.138E-02 0.167E-02
DAV: 15 -0.158072568652E+04 0.67617E-05 -0.47191E-05 14656 0.881E-03
27 F= -.15807257E+04 E0= -.15807214E+04 d E =-.208976E+01
curvature: -0.42 expect dE=-0.422E+01 dE for cont linesearch -0.482E-04
trial: gam= 0.88603 g(F)= 0.989E+01 g(S)= 0.862E-01 ort =-0.550E-01 (trialstep = 0.258E+00)
search vector abs. value= 0.307E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.158213532255E+04 -0.14096E+01 -0.32721E+02 18816 0.265E+01 0.508E+00
DAV: 2 -0.158344128729E+04 -0.13060E+01 -0.15294E+01 21712 0.411E+00 0.669E+00
DAV: 3 -0.158279405583E+04 0.64723E+00 -0.46793E+00 22016 0.150E+00 0.375E+00
DAV: 4 -0.158279891182E+04 -0.48560E-02 -0.30687E+00 21632 0.867E-01 0.460E+00
DAV: 5 -0.158267293681E+04 0.12598E+00 -0.29818E+00 22544 0.677E-01 0.245E+00
DAV: 6 -0.158264943248E+04 0.23504E-01 -0.86570E-01 22880 0.455E-01 0.187E+00
DAV: 7 -0.158264615445E+04 0.32780E-02 -0.79912E-01 22160 0.452E-01 0.146E+00
DAV: 8 -0.158261648918E+04 0.29665E-01 -0.15147E-01 22936 0.314E-01 0.864E-01
DAV: 9 -0.158261771232E+04 -0.12231E-02 -0.76865E-02 22344 0.207E-01 0.886E-01
DAV: 10 -0.158261042502E+04 0.72873E-02 -0.45881E-02 22080 0.148E-01 0.182E-01
DAV: 11 -0.158261113988E+04 -0.71486E-03 -0.82113E-03 21840 0.686E-02 0.258E-01
DAV: 12 -0.158261062451E+04 0.51537E-03 -0.43822E-03 22232 0.378E-02 0.127E-01
DAV: 13 -0.158261052320E+04 0.10131E-03 -0.78091E-04 21568 0.277E-02 0.648E-02
DAV: 14 -0.158261050411E+04 0.19095E-04 -0.39730E-04 21768 0.243E-02 0.318E-02
DAV: 15 -0.158261049826E+04 0.58431E-05 -0.11648E-04 16352 0.139E-02 0.176E-02
DAV: 16 -0.158261049671E+04 0.15541E-05 -0.42263E-05 12544 0.754E-03
28 F= -.15826105E+04 E0= -.15826052E+04 d E =-.188481E+01
trial-energy change: -1.884810 1 .order -1.896498 -2.556965 -1.236031
step: 0.5283(harm= 0.4988) dis= 0.11466 next Energy= -1583.245882 (dE=-0.252E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.158268334944E+04 -0.72851E-01 -0.36006E+02 18816 0.277E+01 0.523E+00
DAV: 2 -0.158399047839E+04 -0.13071E+01 -0.15938E+01 21792 0.427E+00 0.608E+00
DAV: 3 -0.158341390855E+04 0.57657E+00 -0.50262E+00 22144 0.154E+00 0.385E+00
DAV: 4 -0.158342840847E+04 -0.14500E-01 -0.36137E+00 21992 0.873E-01 0.427E+00
DAV: 5 -0.158327628296E+04 0.15213E+00 -0.23732E+00 22688 0.709E-01 0.230E+00
DAV: 6 -0.158327414988E+04 0.21331E-02 -0.90712E-01 22920 0.482E-01 0.181E+00
DAV: 7 -0.158323846037E+04 0.35690E-01 -0.25763E-01 21848 0.453E-01 0.119E+00
DAV: 8 -0.158323531029E+04 0.31501E-02 -0.25524E-01 22528 0.289E-01 0.860E-01
DAV: 9 -0.158322895874E+04 0.63516E-02 -0.48471E-02 22200 0.167E-01 0.454E-01
DAV: 10 -0.158322765747E+04 0.13013E-02 -0.17048E-02 21808 0.101E-01 0.319E-01
DAV: 11 -0.158322726591E+04 0.39155E-03 -0.65604E-03 21984 0.590E-02 0.214E-01
DAV: 12 -0.158322694545E+04 0.32046E-03 -0.40972E-03 22264 0.409E-02 0.114E-01
DAV: 13 -0.158322685740E+04 0.88054E-04 -0.10034E-03 21888 0.308E-02 0.502E-02
DAV: 14 -0.158322683392E+04 0.23483E-04 -0.39417E-04 22216 0.242E-02 0.296E-02
DAV: 15 -0.158322682365E+04 0.10266E-04 -0.11884E-04 19968 0.148E-02 0.181E-02
DAV: 16 -0.158322681936E+04 0.42960E-05 -0.21607E-05 13032 0.837E-03
29 F= -.15832268E+04 E0= -.15832190E+04 d E =-.250113E+01
curvature: -0.76 expect dE=-0.710E+01 dE for cont linesearch -0.103E-02
trial: gam= 0.88457 g(F)= 0.925E+01 g(S)= 0.754E-01 ort =-0.204E+00 (trialstep = 0.290E+00)
search vector abs. value= 0.330E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.158460124803E+04 -0.13744E+01 -0.43196E+02 18816 0.302E+01 0.591E+00
DAV: 2 -0.158596162920E+04 -0.13604E+01 -0.21432E+01 21672 0.485E+00 0.523E+00
DAV: 3 -0.158567066082E+04 0.29097E+00 -0.63877E+00 22024 0.182E+00 0.612E+00
DAV: 4 -0.158535121659E+04 0.31944E+00 -0.52930E+00 21936 0.910E-01 0.397E+00
DAV: 5 -0.158525203939E+04 0.99177E-01 -0.15667E+00 22816 0.683E-01 0.275E+00
DAV: 6 -0.158523525090E+04 0.16788E-01 -0.10960E+00 22104 0.727E-01 0.219E+00
DAV: 7 -0.158519372351E+04 0.41527E-01 -0.42568E-01 23000 0.486E-01 0.136E+00
DAV: 8 -0.158519682906E+04 -0.31055E-02 -0.18769E-01 22352 0.395E-01 0.155E+00
DAV: 9 -0.158518104000E+04 0.15789E-01 -0.15807E-01 22816 0.308E-01 0.699E-01
DAV: 10 -0.158518200040E+04 -0.96039E-03 -0.54680E-02 22760 0.180E-01 0.678E-01
DAV: 11 -0.158517786563E+04 0.41348E-02 -0.22410E-02 22288 0.994E-02 0.146E-01
DAV: 12 -0.158517878486E+04 -0.91923E-03 -0.38089E-03 21648 0.485E-02 0.312E-01
DAV: 13 -0.158517792626E+04 0.85859E-03 -0.26719E-03 22880 0.483E-02 0.720E-02
DAV: 14 -0.158517795774E+04 -0.31476E-04 -0.48800E-04 20840 0.257E-02 0.323E-02
DAV: 15 -0.158517795335E+04 0.43899E-05 -0.62264E-05 20800 0.138E-02
30 F= -.15851780E+04 E0= -.15851637E+04 d E =-.195113E+01
trial-energy change: -1.951134 1 .order -1.926951 -2.654834 -1.199068
step: 0.4946(harm= 0.5293) dis= 0.11023 next Energy= -1585.608515 (dE=-0.238E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.158532913455E+04 -0.15118E+00 -0.21489E+02 18816 0.213E+01 0.424E+00
DAV: 2 -0.158614170390E+04 -0.81257E+00 -0.12513E+01 21672 0.351E+00 0.451E+00
DAV: 3 -0.158602950597E+04 0.11220E+00 -0.61686E+00 22344 0.144E+00 0.596E+00
DAV: 4 -0.158567421290E+04 0.35529E+00 -0.31892E+00 22176 0.725E-01 0.282E+00
DAV: 5 -0.158564122078E+04 0.32992E-01 -0.11135E+00 22936 0.526E-01 0.204E+00
DAV: 6 -0.158563200493E+04 0.92159E-02 -0.66468E-01 22176 0.482E-01 0.153E+00
DAV: 7 -0.158560483039E+04 0.27175E-01 -0.30479E-01 22984 0.343E-01 0.874E-01
DAV: 8 -0.158561515846E+04 -0.10328E-01 -0.16267E-01 22072 0.278E-01 0.139E+00
DAV: 9 -0.158560025088E+04 0.14908E-01 -0.12601E-01 23176 0.227E-01 0.435E-01
DAV: 10 -0.158560252129E+04 -0.22704E-02 -0.21445E-02 22928 0.121E-01 0.569E-01
DAV: 11 -0.158559991876E+04 0.26025E-02 -0.12802E-02 22832 0.714E-02 0.121E-01
DAV: 12 -0.158560041398E+04 -0.49522E-03 -0.13402E-03 21816 0.368E-02 0.229E-01
DAV: 13 -0.158559999503E+04 0.41895E-03 -0.77689E-04 22816 0.368E-02 0.571E-02
DAV: 14 -0.158560000028E+04 -0.52491E-05 -0.20235E-04 21016 0.193E-02 0.201E-02
DAV: 15 -0.158559999883E+04 0.14553E-05 -0.34618E-05 13624 0.102E-02
31 F= -.15856000E+04 E0= -.15855819E+04 d E =-.237318E+01
curvature: -0.94 expect dE=-0.163E+02 dE for cont linesearch -0.266E-03
trial: gam= 1.73450 g(F)= 0.174E+02 g(S)= 0.154E-01 ort =-0.970E-01 (trialstep = 0.939E-01)
search vector abs. value= 0.116E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.158669869389E+04 -0.10987E+01 -0.15985E+02 18816 0.183E+01 0.359E+00
DAV: 2 -0.158731952720E+04 -0.62083E+00 -0.10035E+01 21688 0.301E+00 0.349E+00
DAV: 3 -0.158710169376E+04 0.21783E+00 -0.21985E+00 22656 0.117E+00 0.447E+00
DAV: 4 -0.158695391612E+04 0.14778E+00 -0.16825E+00 22256 0.507E-01 0.243E+00
DAV: 5 -0.158694601561E+04 0.79005E-02 -0.99155E-01 25552 0.524E-01 0.229E+00
DAV: 6 -0.158692722895E+04 0.18787E-01 -0.65365E-01 22400 0.401E-01 0.152E+00
DAV: 7 -0.158690372877E+04 0.23500E-01 -0.27454E-01 23456 0.305E-01 0.847E-01
DAV: 8 -0.158691174760E+04 -0.80188E-02 -0.22104E-01 22912 0.283E-01 0.108E+00
DAV: 9 -0.158689972719E+04 0.12020E-01 -0.91681E-02 23024 0.204E-01 0.355E-01
DAV: 10 -0.158690621503E+04 -0.64878E-02 -0.76221E-02 23448 0.137E-01 0.101E+00
DAV: 11 -0.158689899015E+04 0.72249E-02 -0.59792E-02 23992 0.109E-01 0.156E-01
DAV: 12 -0.158689957804E+04 -0.58789E-03 -0.75017E-04 21056 0.347E-02 0.117E-01
DAV: 13 -0.158689951940E+04 0.58640E-04 -0.19153E-04 21632 0.198E-02 0.609E-02
DAV: 14 -0.158689950182E+04 0.17581E-04 -0.84831E-05 16936 0.108E-02 0.307E-02
DAV: 15 -0.158689949676E+04 0.50574E-05 -0.27335E-05 13352 0.670E-03
32 F= -.15868995E+04 E0= -.15868767E+04 d E =-.129950E+01
trial-energy change: -1.299498 1 .order -1.304296 -1.617734 -0.990858
step: 0.2645(harm= 0.2424) dis= 0.10339 next Energy= -1587.770164 (dE=-0.217E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.158703224473E+04 -0.13274E+00 -0.52667E+02 18816 0.332E+01 0.678E+00
DAV: 2 -0.158897836616E+04 -0.19461E+01 -0.35104E+01 22008 0.563E+00 0.588E+00
DAV: 3 -0.158828539608E+04 0.69297E+00 -0.49199E+00 22528 0.210E+00 0.620E+00
DAV: 4 -0.158802296198E+04 0.26243E+00 -0.48455E+00 22384 0.906E-01 0.420E+00
DAV: 5 -0.158784085493E+04 0.18211E+00 -0.19714E+00 27248 0.105E+00 0.332E+00
DAV: 6 -0.158788564140E+04 -0.44786E-01 -0.26537E+00 22480 0.843E-01 0.418E+00
DAV: 7 -0.158775972003E+04 0.12592E+00 -0.22169E+00 24024 0.676E-01 0.191E+00
DAV: 8 -0.158782146123E+04 -0.61741E-01 -0.17186E+00 22536 0.579E-01 0.357E+00
DAV: 9 -0.158773731285E+04 0.84148E-01 -0.11354E+00 22792 0.440E-01 0.901E-01
DAV: 10 -0.158773843505E+04 -0.11222E-02 -0.58494E-02 21968 0.183E-01 0.313E-01
DAV: 11 -0.158773790398E+04 0.53107E-03 -0.83579E-03 21496 0.872E-02 0.170E-01
DAV: 12 -0.158773794797E+04 -0.43991E-04 -0.15222E-03 21560 0.418E-02 0.172E-01
DAV: 13 -0.158773780786E+04 0.14011E-03 -0.13013E-03 22096 0.336E-02 0.812E-02
DAV: 14 -0.158773776682E+04 0.41040E-04 -0.56190E-04 22200 0.234E-02 0.383E-02
DAV: 15 -0.158773776216E+04 0.46621E-05 -0.14910E-04 21208 0.136E-02 0.313E-02
DAV: 16 -0.158773775909E+04 0.30686E-05 -0.44610E-05 13008 0.683E-03
33 F= -.15877378E+04 E0= -.15877130E+04 d E =-.213776E+01
curvature: -0.80 expect dE=-0.102E+02 dE for cont linesearch -0.218E-02
trial: gam= 0.61003 g(F)= 0.126E+02 g(S)= 0.101E+00 ort =-0.563E+00 (trialstep = 0.128E+00)
search vector abs. value= 0.553E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.158891534802E+04 -0.11776E+01 -0.14315E+02 18816 0.173E+01 0.313E+00
DAV: 2 -0.158948923831E+04 -0.57389E+00 -0.77609E+00 21736 0.270E+00 0.407E+00
DAV: 3 -0.158930613549E+04 0.18310E+00 -0.24994E+00 22128 0.957E-01 0.419E+00
DAV: 4 -0.158916071449E+04 0.14542E+00 -0.10433E+00 22648 0.596E-01 0.191E+00
DAV: 5 -0.158916681098E+04 -0.60965E-02 -0.72191E-01 22240 0.426E-01 0.210E+00
DAV: 6 -0.158915806208E+04 0.87489E-02 -0.53385E-01 22256 0.321E-01 0.203E+00
DAV: 7 -0.158915464735E+04 0.34147E-02 -0.42479E-01 22576 0.349E-01 0.176E+00
DAV: 8 -0.158913426385E+04 0.20383E-01 -0.82277E-02 22352 0.231E-01 0.779E-01
DAV: 9 -0.158913170726E+04 0.25566E-02 -0.45897E-02 21904 0.141E-01 0.320E-01
DAV: 10 -0.158913176063E+04 -0.53378E-04 -0.87508E-03 21856 0.762E-02 0.148E-01
DAV: 11 -0.158913161723E+04 0.14341E-03 -0.20952E-03 21648 0.347E-02 0.992E-02
DAV: 12 -0.158913155671E+04 0.60519E-04 -0.24781E-04 20936 0.231E-02 0.362E-02
DAV: 13 -0.158913155625E+04 0.45970E-06 -0.71543E-05 21416 0.175E-02
34 F= -.15891316E+04 E0= -.15891062E+04 d E =-.139380E+01
trial-energy change: -1.393797 1 .order -1.390397 -1.580575 -1.200220
step: 0.4661(harm= 0.5321) dis= 0.11636 next Energy= -1590.778482 (dE=-0.304E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.158907489765E+04 0.56659E-01 -0.99722E+02 18816 0.456E+01 0.885E+00
DAV: 2 -0.159218039195E+04 -0.31055E+01 -0.47167E+01 21464 0.738E+00 0.763E+00
DAV: 3 -0.159169895119E+04 0.48144E+00 -0.15403E+01 22440 0.246E+00 0.651E+00
DAV: 4 -0.159102366173E+04 0.67529E+00 -0.47418E+00 22680 0.152E+00 0.634E+00
DAV: 5 -0.159083990638E+04 0.18376E+00 -0.44133E+00 22096 0.898E-01 0.296E+00
DAV: 6 -0.159073817127E+04 0.10174E+00 -0.23314E-01 21312 0.761E-01 0.171E+00
DAV: 7 -0.159074210653E+04 -0.39353E-02 -0.49911E-01 22456 0.675E-01 0.222E+00
DAV: 8 -0.159078410579E+04 -0.41999E-01 -0.11500E+00 22696 0.460E-01 0.323E+00
DAV: 9 -0.159072474736E+04 0.59358E-01 -0.23324E-01 22136 0.263E-01 0.163E+00
DAV: 10 -0.159070968879E+04 0.15059E-01 -0.22079E-02 22024 0.184E-01 0.526E-01
DAV: 11 -0.159071079694E+04 -0.11081E-02 -0.35427E-02 22000 0.130E-01 0.411E-01
DAV: 12 -0.159071020908E+04 0.58786E-03 -0.11932E-02 22040 0.660E-02 0.127E-01
DAV: 13 -0.159071073294E+04 -0.52386E-03 -0.82013E-03 21896 0.491E-02 0.320E-01
DAV: 14 -0.159071014565E+04 0.58729E-03 -0.26171E-03 21928 0.331E-02 0.133E-01
DAV: 15 -0.159071005125E+04 0.94403E-04 -0.47037E-04 21696 0.224E-02 0.317E-02
DAV: 16 -0.159071006538E+04 -0.14127E-04 -0.44540E-05 16864 0.101E-02 0.222E-02
DAV: 17 -0.159071006358E+04 0.17960E-05 -0.31779E-05 12584 0.505E-03
35 F= -.15907101E+04 E0= -.15906791E+04 d E =-.297230E+01
curvature: -1.16 expect dE=-0.196E+02 dE for cont linesearch -0.836E-02
trial: gam= 1.07463 g(F)= 0.168E+02 g(S)= 0.822E-01 ort =-0.631E+00 (trialstep = 0.136E+00)
search vector abs. value= 0.794E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.159222081630E+04 -0.15108E+01 -0.22667E+02 18816 0.215E+01 0.397E+00
DAV: 2 -0.159309917402E+04 -0.87836E+00 -0.13192E+01 21816 0.344E+00 0.452E+00
DAV: 3 -0.159266559163E+04 0.43358E+00 -0.22682E+00 22608 0.137E+00 0.461E+00
DAV: 4 -0.159257430241E+04 0.91289E-01 -0.21639E+00 21984 0.589E-01 0.194E+00
DAV: 5 -0.159254632795E+04 0.27974E-01 -0.13034E-01 21328 0.444E-01 0.179E+00
DAV: 6 -0.159256840034E+04 -0.22072E-01 -0.93837E-01 23392 0.342E-01 0.264E+00
DAV: 7 -0.159252285178E+04 0.45549E-01 -0.30390E-01 22120 0.342E-01 0.646E-01
DAV: 8 -0.159252754168E+04 -0.46899E-02 -0.52735E-02 22288 0.208E-01 0.798E-01
DAV: 9 -0.159252232580E+04 0.52159E-02 -0.55475E-02 22688 0.132E-01 0.230E-01
DAV: 10 -0.159252362765E+04 -0.13019E-02 -0.17387E-02 22632 0.773E-02 0.402E-01
DAV: 11 -0.159252223873E+04 0.13889E-02 -0.58521E-03 22784 0.493E-02 0.750E-02
DAV: 12 -0.159252237174E+04 -0.13302E-03 -0.23012E-04 20712 0.228E-02 0.714E-02
DAV: 13 -0.159252234329E+04 0.28448E-04 -0.22278E-04 20616 0.135E-02 0.162E-02
DAV: 14 -0.159252235212E+04 -0.88298E-05 -0.49005E-05 12608 0.659E-03
36 F= -.15925224E+04 E0= -.15924900E+04 d E =-.181229E+01
trial-energy change: -1.812289 1 .order -1.786837 -2.208791 -1.364884
step: 0.2947(harm= 0.3567) dis= 0.11555 next Energy= -1593.355646 (dE=-0.265E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.159299994971E+04 -0.47761E+00 -0.31062E+02 18816 0.252E+01 0.530E+00
DAV: 2 -0.159436049187E+04 -0.13605E+01 -0.24306E+01 22024 0.445E+00 0.608E+00
DAV: 3 -0.159379283621E+04 0.56766E+00 -0.45136E+00 22640 0.198E+00 0.776E+00
DAV: 4 -0.159337931103E+04 0.41353E+00 -0.42458E+00 21904 0.827E-01 0.245E+00
DAV: 5 -0.159342392281E+04 -0.44612E-01 -0.14775E+00 22072 0.709E-01 0.334E+00
DAV: 6 -0.159331714279E+04 0.10678E+00 -0.11068E+00 22088 0.563E-01 0.168E+00
DAV: 7 -0.159330177466E+04 0.15368E-01 -0.30237E-01 22096 0.422E-01 0.886E-01
DAV: 8 -0.159330077954E+04 0.99512E-03 -0.11759E-01 22128 0.256E-01 0.758E-01
DAV: 9 -0.159329948188E+04 0.12977E-02 -0.58218E-02 22896 0.193E-01 0.656E-01
DAV: 10 -0.159329618984E+04 0.32920E-02 -0.13789E-02 23176 0.952E-02 0.108E-01
DAV: 11 -0.159329642389E+04 -0.23405E-03 -0.18136E-03 21744 0.413E-02 0.119E-01
DAV: 12 -0.159329630786E+04 0.11604E-03 -0.63036E-04 22136 0.241E-02 0.421E-02
DAV: 13 -0.159329631342E+04 -0.55681E-05 -0.94678E-05 20608 0.159E-02
37 F= -.15932963E+04 E0= -.15932656E+04 d E =-.258625E+01
curvature: -0.80 expect dE=-0.958E+01 dE for cont linesearch -0.152E-01
trial: gam= 0.41486 g(F)= 0.118E+02 g(S)= 0.124E+00 ort =-0.123E+01 (trialstep = 0.168E+00)
search vector abs. value= 0.246E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.159462262588E+04 -0.13263E+01 -0.11318E+02 18816 0.154E+01 0.373E+00
DAV: 2 -0.159574954480E+04 -0.11269E+01 -0.18326E+01 22184 0.326E+00 0.692E+00
DAV: 3 -0.159503647759E+04 0.71307E+00 -0.10177E+00 22648 0.166E+00 0.535E+00
DAV: 4 -0.159471963408E+04 0.31684E+00 -0.15919E+00 22200 0.692E-01 0.160E+00
DAV: 5 -0.159470493435E+04 0.14700E-01 -0.23140E-01 22168 0.458E-01 0.122E+00
DAV: 6 -0.159470146832E+04 0.34660E-02 -0.26223E-01 22104 0.379E-01 0.110E+00
DAV: 7 -0.159470088792E+04 0.58040E-03 -0.19869E-01 22312 0.241E-01 0.111E+00
DAV: 8 -0.159469007865E+04 0.10809E-01 -0.44363E-02 22304 0.195E-01 0.309E-01
DAV: 9 -0.159469027907E+04 -0.20041E-03 -0.62001E-03 21800 0.947E-02 0.225E-01
DAV: 10 -0.159468997549E+04 0.30358E-03 -0.43181E-03 21976 0.555E-02 0.143E-01
DAV: 11 -0.159468980627E+04 0.16922E-03 -0.91933E-04 21640 0.332E-02 0.421E-02
DAV: 12 -0.159468981094E+04 -0.46724E-05 -0.17016E-04 21592 0.208E-02 0.465E-02
DAV: 13 -0.159468979362E+04 0.17321E-04 -0.98871E-05 15304 0.129E-02 0.173E-02
DAV: 14 -0.159468979348E+04 0.13776E-06 -0.20713E-05 11544 0.637E-03
38 F= -.15946898E+04 E0= -.15946595E+04 d E =-.139348E+01
trial-energy change: -1.393480 1 .order -1.397624 -1.915107 -0.880141
step: 0.3176(harm= 0.3108) dis= 0.05528 next Energy= -1595.078910 (dE=-0.178E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.159502385830E+04 -0.33406E+00 -0.89904E+01 18816 0.137E+01 0.333E+00
DAV: 2 -0.159602010064E+04 -0.99624E+00 -0.15703E+01 22136 0.290E+00 0.692E+00
DAV: 3 -0.159536463732E+04 0.65546E+00 -0.43045E+00 22648 0.152E+00 0.521E+00
DAV: 4 -0.159510660071E+04 0.25804E+00 -0.17495E+00 22136 0.638E-01 0.160E+00
DAV: 5 -0.159509255191E+04 0.14049E-01 -0.28005E-01 22184 0.432E-01 0.126E+00
DAV: 6 -0.159512016511E+04 -0.27613E-01 -0.32526E-01 22328 0.305E-01 0.229E+00
DAV: 7 -0.159508025773E+04 0.39907E-01 -0.29945E-01 22704 0.294E-01 0.687E-01
DAV: 8 -0.159508108866E+04 -0.83093E-03 -0.43904E-02 22216 0.178E-01 0.514E-01
DAV: 9 -0.159507799069E+04 0.30980E-02 -0.12348E-02 22584 0.107E-01 0.185E-01
DAV: 10 -0.159507802093E+04 -0.30240E-04 -0.28665E-03 21832 0.657E-02 0.127E-01
DAV: 11 -0.159507796709E+04 0.53845E-04 -0.10266E-03 22024 0.370E-02 0.698E-02
DAV: 12 -0.159507793670E+04 0.30391E-04 -0.59539E-04 21744 0.246E-02 0.529E-02
DAV: 13 -0.159507790755E+04 0.29149E-04 -0.11521E-04 17696 0.139E-02 0.192E-02
DAV: 14 -0.159507790639E+04 0.11626E-05 -0.39099E-05 13504 0.889E-03
39 F= -.15950779E+04 E0= -.15950490E+04 d E =-.178159E+01
curvature: -0.33 expect dE=-0.281E+01 dE for cont linesearch -0.151E-04
trial: gam= 0.51400 g(F)= 0.833E+01 g(S)= 0.739E-01 ort =-0.333E-01 (trialstep = 0.198E+00)
search vector abs. value= 0.149E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.159617698763E+04 -0.10991E+01 -0.97948E+01 18816 0.142E+01 0.303E+00
DAV: 2 -0.159686731513E+04 -0.69033E+00 -0.83741E+00 21920 0.236E+00 0.699E+00
DAV: 3 -0.159631551787E+04 0.55180E+00 -0.49542E+00 22496 0.108E+00 0.208E+00
DAV: 4 -0.159634614041E+04 -0.30623E-01 -0.65262E-01 21552 0.528E-01 0.315E+00
DAV: 5 -0.159628403986E+04 0.62101E-01 -0.70511E-01 22000 0.356E-01 0.119E+00
DAV: 6 -0.159630339247E+04 -0.19353E-01 -0.29866E-01 22472 0.307E-01 0.145E+00
DAV: 7 -0.159627604656E+04 0.27346E-01 -0.13945E-01 22272 0.257E-01 0.524E-01
DAV: 8 -0.159627407179E+04 0.19748E-02 -0.29207E-02 22296 0.140E-01 0.335E-01
DAV: 9 -0.159627353910E+04 0.53269E-03 -0.12738E-02 21840 0.805E-02 0.158E-01
DAV: 10 -0.159627336414E+04 0.17496E-03 -0.21572E-03 21872 0.446E-02 0.578E-02
DAV: 11 -0.159627333225E+04 0.31889E-04 -0.26441E-04 21392 0.216E-02 0.285E-02
DAV: 12 -0.159627332620E+04 0.60491E-05 -0.71434E-05 19232 0.137E-02
40 F= -.15962733E+04 E0= -.15962450E+04 d E =-.119542E+01
trial-energy change: -1.195420 1 .order -1.201088 -1.659083 -0.743093
step: 0.3704(harm= 0.3585) dis= 0.07719 next Energy= -1596.593498 (dE=-0.152E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.159651311614E+04 -0.23978E+00 -0.74401E+01 18816 0.124E+01 0.265E+00
DAV: 2 -0.159707179404E+04 -0.55868E+00 -0.69159E+00 21872 0.206E+00 0.690E+00
DAV: 3 -0.159661445394E+04 0.45734E+00 -0.46760E+00 22480 0.950E-01 0.180E+00
DAV: 4 -0.159662250844E+04 -0.80545E-02 -0.50155E-01 21920 0.426E-01 0.168E+00
DAV: 5 -0.159659683571E+04 0.25673E-01 -0.30193E-01 22448 0.289E-01 0.107E+00
DAV: 6 -0.159660598680E+04 -0.91511E-02 -0.26157E-01 22344 0.274E-01 0.136E+00
DAV: 7 -0.159659193808E+04 0.14049E-01 -0.11642E-01 22504 0.202E-01 0.719E-01
DAV: 8 -0.159658851131E+04 0.34268E-02 -0.21448E-02 22688 0.117E-01 0.345E-01
DAV: 9 -0.159658780804E+04 0.70326E-03 -0.11623E-02 22160 0.735E-02 0.117E-01
DAV: 10 -0.159658773042E+04 0.77629E-04 -0.12065E-03 21776 0.419E-02 0.491E-02
DAV: 11 -0.159658771260E+04 0.17812E-04 -0.14998E-04 21392 0.205E-02 0.249E-02
DAV: 12 -0.159658770661E+04 0.59916E-05 -0.35635E-05 15576 0.114E-02
41 F= -.15965877E+04 E0= -.15965607E+04 d E =-.150980E+01
curvature: -0.32 expect dE=-0.159E+01 dE for cont linesearch -0.171E-03
trial: gam= 0.59225 g(F)= 0.497E+01 g(S)= 0.557E-01 ort =-0.898E-01 (trialstep = 0.232E+00)
search vector abs. value= 0.101E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.159740295789E+04 -0.81525E+00 -0.96673E+01 18816 0.144E+01 0.271E+00
DAV: 2 -0.159792555598E+04 -0.52260E+00 -0.67176E+00 21768 0.227E+00 0.511E+00
DAV: 3 -0.159759955956E+04 0.32600E+00 -0.34065E+00 22400 0.985E-01 0.248E+00
DAV: 4 -0.159759745078E+04 0.21088E-02 -0.14478E+00 22296 0.484E-01 0.184E+00
DAV: 5 -0.159754786385E+04 0.49587E-01 -0.19286E-01 22296 0.346E-01 0.847E-01
DAV: 6 -0.159756946345E+04 -0.21600E-01 -0.15814E-01 22920 0.258E-01 0.198E+00
DAV: 7 -0.159754959251E+04 0.19871E-01 -0.13696E-01 23208 0.269E-01 0.891E-01
DAV: 8 -0.159754240873E+04 0.71838E-02 -0.19382E-02 22376 0.142E-01 0.405E-01
DAV: 9 -0.159754124324E+04 0.11655E-02 -0.83094E-03 22272 0.100E-01 0.139E-01
DAV: 10 -0.159754126495E+04 -0.21711E-04 -0.22488E-03 21704 0.475E-02 0.963E-02
DAV: 11 -0.159754118728E+04 0.77670E-04 -0.34349E-04 21392 0.213E-02 0.483E-02
DAV: 12 -0.159754117709E+04 0.10191E-04 -0.16933E-04 20432 0.166E-02 0.322E-02
DAV: 13 -0.159754117117E+04 0.59203E-05 -0.98260E-05 14344 0.102E-02
42 F= -.15975412E+04 E0= -.15975158E+04 d E =-.953465E+00
trial-energy change: -0.953465 1 .order -0.952002 -1.154921 -0.749083
step: 0.6614(harm= 0.6614) dis= 0.07192 next Energy= -1598.231025 (dE=-0.164E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.159772891640E+04 -0.18774E+00 -0.32965E+02 18816 0.265E+01 0.508E+00
DAV: 2 -0.159919914591E+04 -0.14702E+01 -0.20324E+01 21768 0.423E+00 0.626E+00
DAV: 3 -0.159844121552E+04 0.75793E+00 -0.48030E+00 22880 0.175E+00 0.552E+00
DAV: 4 -0.159831800461E+04 0.12321E+00 -0.45491E+00 22128 0.763E-01 0.265E+00
DAV: 5 -0.159830368773E+04 0.14317E-01 -0.14326E+00 22536 0.634E-01 0.329E+00
DAV: 6 -0.159823243981E+04 0.71248E-01 -0.15548E+00 22944 0.489E-01 0.208E+00
DAV: 7 -0.159824600451E+04 -0.13565E-01 -0.14698E-01 22104 0.538E-01 0.220E+00
DAV: 8 -0.159820999319E+04 0.36011E-01 -0.39254E-01 22848 0.417E-01 0.149E+00
DAV: 9 -0.159819963971E+04 0.10353E-01 -0.12337E-01 21872 0.186E-01 0.306E-01
DAV: 10 -0.159819975512E+04 -0.11540E-03 -0.42384E-03 21312 0.755E-02 0.180E-01
DAV: 11 -0.159819966492E+04 0.90194E-04 -0.94753E-04 21816 0.333E-02 0.998E-02
DAV: 12 -0.159819963161E+04 0.33311E-04 -0.46229E-04 22072 0.251E-02 0.691E-02
DAV: 13 -0.159819960849E+04 0.23125E-04 -0.17178E-04 21848 0.192E-02 0.387E-02
DAV: 14 -0.159819961389E+04 -0.54082E-05 -0.91577E-05 14776 0.117E-02
43 F= -.15981996E+04 E0= -.15981770E+04 d E =-.161191E+01
curvature: -0.67 expect dE=-0.398E+01 dE for cont linesearch -0.268E-02
trial: gam= 1.15324 g(F)= 0.588E+01 g(S)= 0.278E-01 ort =-0.201E+00 (trialstep = 0.170E+00)
search vector abs. value= 0.189E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.159881865489E+04 -0.61905E+00 -0.10160E+02 18816 0.147E+01 0.256E+00
DAV: 2 -0.159940633836E+04 -0.58768E+00 -0.74580E+00 21712 0.223E+00 0.606E+00
DAV: 3 -0.159902869633E+04 0.37764E+00 -0.41145E+00 22496 0.890E-01 0.260E+00
DAV: 4 -0.159901904785E+04 0.96485E-02 -0.13196E+00 22264 0.476E-01 0.202E+00
DAV: 5 -0.159897240066E+04 0.46647E-01 -0.12710E-01 22200 0.341E-01 0.913E-01
DAV: 6 -0.159898429300E+04 -0.11892E-01 -0.31788E-01 22656 0.243E-01 0.139E+00
DAV: 7 -0.159896635274E+04 0.17940E-01 -0.75123E-02 21992 0.232E-01 0.433E-01
DAV: 8 -0.159896544702E+04 0.90572E-03 -0.92768E-03 21904 0.114E-01 0.174E-01
DAV: 9 -0.159896539508E+04 0.51944E-04 -0.14528E-03 21608 0.529E-02 0.830E-02
DAV: 10 -0.159896538555E+04 0.95317E-05 -0.30424E-04 21856 0.226E-02 0.466E-02
DAV: 11 -0.159896537157E+04 0.13976E-04 -0.12002E-04 20616 0.182E-02 0.353E-02
DAV: 12 -0.159896536080E+04 0.10770E-04 -0.68171E-05 15136 0.121E-02 0.160E-02
DAV: 13 -0.159896535968E+04 0.11214E-05 -0.27959E-05 11840 0.629E-03
44 F= -.15989654E+04 E0= -.15989436E+04 d E =-.765746E+00
trial-energy change: -0.765746 1 .order -0.766667 -0.966641 -0.566693
step: 0.4119(harm= 0.4119) dis= 0.05683 next Energy= -1599.367759 (dE=-0.117E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.159908061583E+04 -0.11526E+00 -0.20366E+02 18816 0.208E+01 0.360E+00
DAV: 2 -0.160009324215E+04 -0.10126E+01 -0.13131E+01 21688 0.314E+00 0.683E+00
DAV: 3 -0.159952708153E+04 0.56616E+00 -0.58497E+00 22568 0.120E+00 0.360E+00
DAV: 4 -0.159947100293E+04 0.56079E-01 -0.21808E+00 22216 0.654E-01 0.255E+00
DAV: 5 -0.159939848382E+04 0.72519E-01 -0.22928E-01 22160 0.462E-01 0.135E+00
DAV: 6 -0.159941131243E+04 -0.12829E-01 -0.56818E-01 23144 0.324E-01 0.165E+00
DAV: 7 -0.159938864972E+04 0.22663E-01 -0.83537E-02 21816 0.314E-01 0.861E-01
DAV: 8 -0.159938369276E+04 0.49570E-02 -0.21091E-02 21944 0.178E-01 0.484E-01
DAV: 9 -0.159938235569E+04 0.13371E-02 -0.11773E-02 22040 0.112E-01 0.263E-01
DAV: 10 -0.159938225289E+04 0.10280E-03 -0.52946E-03 21680 0.543E-02 0.120E-01
DAV: 11 -0.159938218476E+04 0.68131E-04 -0.79115E-04 21816 0.288E-02 0.705E-02
DAV: 12 -0.159938216122E+04 0.23535E-04 -0.15900E-04 21552 0.195E-02 0.451E-02
DAV: 13 -0.159938214385E+04 0.17374E-04 -0.99352E-05 14760 0.124E-02 0.133E-02
DAV: 14 -0.159938214807E+04 -0.42216E-05 -0.31435E-05 12632 0.703E-03
45 F= -.15993821E+04 E0= -.15993614E+04 d E =-.118253E+01
curvature: -0.69 expect dE=-0.293E+01 dE for cont linesearch -0.906E-03
trial: gam= 0.58600 g(F)= 0.424E+01 g(S)= 0.229E-01 ort = 0.158E+00 (trialstep = 0.219E+00)
search vector abs. value= 0.109E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.159996905445E+04 -0.58691E+00 -0.94808E+01 18816 0.141E+01 0.257E+00
DAV: 2 -0.160047338522E+04 -0.50433E+00 -0.61299E+00 21728 0.211E+00 0.639E+00
DAV: 3 -0.160015016973E+04 0.32322E+00 -0.43958E+00 22560 0.810E-01 0.200E+00
DAV: 4 -0.160016078938E+04 -0.10620E-01 -0.79758E-01 22296 0.454E-01 0.164E+00
DAV: 5 -0.160012586275E+04 0.34927E-01 -0.21290E-01 22544 0.316E-01 0.129E+00
DAV: 6 -0.160011730450E+04 0.85583E-02 -0.16440E-01 22736 0.230E-01 0.975E-01
DAV: 7 -0.160011203963E+04 0.52649E-02 -0.86290E-02 21624 0.238E-01 0.540E-01
DAV: 8 -0.160011040286E+04 0.16368E-02 -0.27193E-02 22168 0.126E-01 0.282E-01
DAV: 9 -0.160010994221E+04 0.46065E-03 -0.26070E-03 21112 0.586E-02 0.749E-02
DAV: 10 -0.160010994906E+04 -0.68497E-05 -0.39497E-04 21392 0.271E-02 0.495E-02
DAV: 11 -0.160010992915E+04 0.19906E-04 -0.79306E-05 18368 0.146E-02 0.298E-02
DAV: 12 -0.160010993387E+04 -0.47205E-05 -0.16183E-04 17360 0.121E-02 0.402E-02
DAV: 13 -0.160010992201E+04 0.11868E-04 -0.88429E-05 13336 0.667E-03 0.972E-03
DAV: 14 -0.160010992134E+04 0.66815E-06 -0.35857E-06 10976 0.345E-03
46 F= -.16001099E+04 E0= -.16000895E+04 d E =-.727773E+00
trial-energy change: -0.727773 1 .order -0.729493 -0.953141 -0.505845
step: 0.4792(harm= 0.4660) dis= 0.05493 next Energy= -1600.408271 (dE=-0.103E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160020227002E+04 -0.92348E-01 -0.13442E+02 18816 0.168E+01 0.303E+00
DAV: 2 -0.160083601446E+04 -0.63374E+00 -0.78060E+00 21624 0.249E+00 0.675E+00
DAV: 3 -0.160046925483E+04 0.36676E+00 -0.54972E+00 22560 0.930E-01 0.218E+00
DAV: 4 -0.160046065469E+04 0.86001E-02 -0.78593E-01 22088 0.506E-01 0.170E+00
DAV: 5 -0.160042876060E+04 0.31894E-01 -0.31432E-01 22680 0.352E-01 0.142E+00
DAV: 6 -0.160042113802E+04 0.76226E-02 -0.25351E-01 22992 0.275E-01 0.131E+00
DAV: 7 -0.160041072520E+04 0.10413E-01 -0.19253E-01 21736 0.280E-01 0.647E-01
DAV: 8 -0.160040833646E+04 0.23887E-02 -0.10943E-02 21680 0.133E-01 0.182E-01
DAV: 9 -0.160040826417E+04 0.72295E-04 -0.22521E-03 21464 0.618E-02 0.886E-02
DAV: 10 -0.160040824660E+04 0.17573E-04 -0.35977E-04 21760 0.242E-02 0.565E-02
DAV: 11 -0.160040825106E+04 -0.44604E-05 -0.34851E-04 20672 0.191E-02 0.675E-02
DAV: 12 -0.160040821553E+04 0.35527E-04 -0.17525E-04 15528 0.117E-02 0.141E-02
DAV: 13 -0.160040821498E+04 0.54827E-06 -0.10872E-05 11768 0.562E-03
47 F= -.16004082E+04 E0= -.16003885E+04 d E =-.102607E+01
curvature: -0.58 expect dE=-0.195E+01 dE for cont linesearch -0.154E-05
trial: gam= 0.80201 g(F)= 0.333E+01 g(S)= 0.104E-01 ort =-0.538E-02 (trialstep = 0.271E+00)
search vector abs. value= 0.104E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160087444250E+04 -0.46623E+00 -0.14109E+02 18816 0.173E+01 0.303E+00
DAV: 2 -0.160174231903E+04 -0.86788E+00 -0.11036E+01 21824 0.269E+00 0.735E+00
DAV: 3 -0.160115671411E+04 0.58560E+00 -0.60120E+00 22288 0.110E+00 0.255E+00
DAV: 4 -0.160114547398E+04 0.11240E-01 -0.14765E+00 22416 0.552E-01 0.176E+00
DAV: 5 -0.160113303081E+04 0.12443E-01 -0.52407E-01 22160 0.404E-01 0.181E+00
DAV: 6 -0.160109250698E+04 0.40524E-01 -0.14714E-01 22312 0.296E-01 0.759E-01
DAV: 7 -0.160109765973E+04 -0.51527E-02 -0.13766E-01 22104 0.321E-01 0.126E+00
DAV: 8 -0.160108918436E+04 0.84754E-02 -0.15042E-01 22496 0.230E-01 0.505E-01
DAV: 9 -0.160108742423E+04 0.17601E-02 -0.79769E-03 21344 0.949E-02 0.144E-01
DAV: 10 -0.160108725843E+04 0.16580E-03 -0.10842E-03 21976 0.433E-02 0.848E-02
DAV: 11 -0.160108711849E+04 0.13994E-03 -0.26840E-04 23336 0.324E-02 0.382E-02
DAV: 12 -0.160108705886E+04 0.59635E-04 -0.38826E-04 22960 0.353E-02 0.588E-02
DAV: 13 -0.160108699857E+04 0.60281E-04 -0.22100E-04 22448 0.277E-02 0.157E-02
DAV: 14 -0.160108699097E+04 0.75997E-05 -0.47521E-05 18008 0.133E-02
48 F= -.16010870E+04 E0= -.16010646E+04 d E =-.678776E+00
trial-energy change: -0.678776 1 .order -0.675585 -0.904188 -0.446983
step: 0.5160(harm= 0.5356) dis= 0.03975 next Energy= -1601.291709 (dE=-0.883E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160112461488E+04 -0.37616E-01 -0.11573E+02 18816 0.157E+01 0.271E+00
DAV: 2 -0.160181582786E+04 -0.69121E+00 -0.87288E+00 21768 0.241E+00 0.743E+00
DAV: 3 -0.160134373620E+04 0.47209E+00 -0.60413E+00 22232 0.976E-01 0.203E+00
DAV: 4 -0.160134199146E+04 0.17447E-02 -0.74293E-01 22184 0.500E-01 0.165E+00
DAV: 5 -0.160133531345E+04 0.66780E-02 -0.44722E-01 22256 0.360E-01 0.162E+00
DAV: 6 -0.160130083612E+04 0.34477E-01 -0.11470E-01 22240 0.268E-01 0.593E-01
DAV: 7 -0.160130395187E+04 -0.31158E-02 -0.64039E-02 21944 0.279E-01 0.884E-01
DAV: 8 -0.160130013754E+04 0.38143E-02 -0.71199E-02 22584 0.197E-01 0.441E-01
DAV: 9 -0.160129842277E+04 0.17148E-02 -0.62557E-03 21288 0.778E-02 0.133E-01
DAV: 10 -0.160129835438E+04 0.68385E-04 -0.55270E-04 21800 0.340E-02 0.898E-02
DAV: 11 -0.160129827526E+04 0.79120E-04 -0.27495E-04 22224 0.204E-02 0.305E-02
DAV: 12 -0.160129827348E+04 0.17792E-05 -0.12291E-04 18144 0.144E-02 0.264E-02
DAV: 13 -0.160129826772E+04 0.57636E-05 -0.31530E-05 12656 0.849E-03
49 F= -.16012983E+04 E0= -.16012778E+04 d E =-.890053E+00
curvature: -0.83 expect dE=-0.263E+01 dE for cont linesearch -0.327E-03
trial: gam= 0.87543 g(F)= 0.314E+01 g(S)= 0.306E-01 ort = 0.640E-01 (trialstep = 0.295E+00)
search vector abs. value= 0.112E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160163914643E+04 -0.34087E+00 -0.18435E+02 18816 0.198E+01 0.313E+00
DAV: 2 -0.160244336587E+04 -0.80422E+00 -0.99651E+00 21632 0.293E+00 0.762E+00
DAV: 3 -0.160200165132E+04 0.44171E+00 -0.71403E+00 22216 0.102E+00 0.212E+00
DAV: 4 -0.160198198156E+04 0.19670E-01 -0.21233E-01 21840 0.519E-01 0.199E+00
DAV: 5 -0.160196531955E+04 0.16662E-01 -0.26369E-01 22216 0.361E-01 0.156E+00
DAV: 6 -0.160194896434E+04 0.16355E-01 -0.14840E-01 21952 0.328E-01 0.121E+00
DAV: 7 -0.160194364461E+04 0.53197E-02 -0.18607E-01 22208 0.316E-01 0.797E-01
DAV: 8 -0.160193887495E+04 0.47697E-02 -0.38441E-02 21424 0.154E-01 0.289E-01
DAV: 9 -0.160193770600E+04 0.11689E-02 -0.39982E-03 21744 0.829E-02 0.168E-01
DAV: 10 -0.160193726762E+04 0.43838E-03 -0.15316E-03 21848 0.469E-02 0.778E-02
DAV: 11 -0.160193720087E+04 0.66756E-04 -0.88070E-04 22152 0.328E-02 0.539E-02
DAV: 12 -0.160193717067E+04 0.30196E-04 -0.14958E-04 21624 0.202E-02 0.274E-02
DAV: 13 -0.160193716667E+04 0.39999E-05 -0.35171E-05 14344 0.817E-03
50 F= -.16019372E+04 E0= -.16019206E+04 d E =-.638899E+00
trial-energy change: -0.638899 1 .order -0.637733 -0.953528 -0.321938
step: 0.4459(harm= 0.4459) dis= 0.04057 next Energy= -1602.018051 (dE=-0.720E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160194234383E+04 -0.51732E-02 -0.47922E+01 18816 0.101E+01 0.161E+00
DAV: 2 -0.160218480667E+04 -0.24246E+00 -0.27833E+00 21640 0.150E+00 0.494E+00
DAV: 3 -0.160202968086E+04 0.15513E+00 -0.22423E+00 22168 0.552E-01 0.115E+00
DAV: 4 -0.160202576810E+04 0.39128E-02 -0.23351E-02 21000 0.259E-01 0.859E-01
DAV: 5 -0.160202638496E+04 -0.61687E-03 -0.90899E-02 22504 0.183E-01 0.878E-01
DAV: 6 -0.160201935158E+04 0.70334E-02 -0.27522E-02 21888 0.194E-01 0.377E-01
DAV: 7 -0.160201875837E+04 0.59321E-03 -0.17220E-02 22048 0.115E-01 0.235E-01
DAV: 8 -0.160201830585E+04 0.45253E-03 -0.28324E-03 21224 0.530E-02 0.844E-02
DAV: 9 -0.160201826794E+04 0.37905E-04 -0.47678E-04 21824 0.324E-02 0.372E-02
DAV: 10 -0.160201826043E+04 0.75168E-05 -0.54535E-05 19800 0.153E-02
51 F= -.16020183E+04 E0= -.16020038E+04 d E =-.719993E+00
curvature: -0.78 expect dE=-0.286E+01 dE for cont linesearch -0.200E-04
trial: gam= 1.15881 g(F)= 0.366E+01 g(S)= 0.220E-01 ort =-0.170E-01 (trialstep = 0.195E+00)
search vector abs. value= 0.187E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160232847778E+04 -0.31021E+00 -0.13467E+02 18816 0.169E+01 0.250E+00
DAV: 2 -0.160269384226E+04 -0.36536E+00 -0.37152E+00 21632 0.240E+00 0.423E+00
DAV: 3 -0.160261853118E+04 0.75311E-01 -0.11969E+00 22408 0.755E-01 0.212E+00
DAV: 4 -0.160256688091E+04 0.51650E-01 -0.58353E-02 21392 0.389E-01 0.105E+00
DAV: 5 -0.160259117943E+04 -0.24299E-01 -0.44126E-01 22072 0.340E-01 0.171E+00
DAV: 6 -0.160255745739E+04 0.33722E-01 -0.31893E-02 22128 0.306E-01 0.670E-01
DAV: 7 -0.160255551714E+04 0.19402E-02 -0.17062E-02 21552 0.143E-01 0.223E-01
DAV: 8 -0.160255559103E+04 -0.73888E-04 -0.32004E-03 21352 0.933E-02 0.124E-01
DAV: 9 -0.160255558294E+04 0.80901E-05 -0.10352E-03 22216 0.390E-02 0.738E-02
DAV: 10 -0.160255557257E+04 0.10371E-04 -0.30649E-04 21808 0.225E-02 0.631E-02
DAV: 11 -0.160255554216E+04 0.30414E-04 -0.12661E-04 15888 0.150E-02 0.291E-02
DAV: 12 -0.160255553732E+04 0.48374E-05 -0.21578E-05 12576 0.782E-03
52 F= -.16025555E+04 E0= -.16025423E+04 d E =-.537277E+00
trial-energy change: -0.537277 1 .order -0.538829 -0.714838 -0.362819
step: 0.4082(harm= 0.3964) dis= 0.05339 next Energy= -1602.751442 (dE=-0.733E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160247793682E+04 0.77605E-01 -0.16012E+02 18816 0.185E+01 0.272E+00
DAV: 2 -0.160292996759E+04 -0.45203E+00 -0.47569E+00 21632 0.262E+00 0.491E+00
DAV: 3 -0.160281983907E+04 0.11013E+00 -0.19695E+00 22376 0.836E-01 0.225E+00
DAV: 4 -0.160276369107E+04 0.56148E-01 -0.56506E-02 21128 0.429E-01 0.117E+00
DAV: 5 -0.160278431029E+04 -0.20619E-01 -0.47976E-01 22280 0.357E-01 0.171E+00
DAV: 6 -0.160274989247E+04 0.34418E-01 -0.48570E-02 22080 0.345E-01 0.684E-01
DAV: 7 -0.160274791964E+04 0.19728E-02 -0.13148E-02 21440 0.159E-01 0.222E-01
DAV: 8 -0.160274799055E+04 -0.70911E-04 -0.37668E-03 21336 0.997E-02 0.117E-01
DAV: 9 -0.160274796414E+04 0.26414E-04 -0.73549E-04 22576 0.412E-02 0.694E-02
DAV: 10 -0.160274792886E+04 0.35273E-04 -0.24878E-04 21824 0.258E-02 0.490E-02
DAV: 11 -0.160274790916E+04 0.19708E-04 -0.10409E-04 21200 0.164E-02 0.278E-02
DAV: 12 -0.160274790221E+04 0.69423E-05 -0.23733E-05 13112 0.868E-03
53 F= -.16027479E+04 E0= -.16027280E+04 d E =-.729642E+00
curvature: -1.01 expect dE=-0.303E+01 dE for cont linesearch -0.535E-04
trial: gam= 0.75133 g(F)= 0.297E+01 g(S)= 0.335E-01 ort =-0.315E-01 (trialstep = 0.238E+00)
search vector abs. value= 0.135E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160301819232E+04 -0.27028E+00 -0.14508E+02 18816 0.176E+01 0.269E+00
DAV: 2 -0.160353940416E+04 -0.52121E+00 -0.63687E+00 21536 0.259E+00 0.609E+00
DAV: 3 -0.160332134674E+04 0.21806E+00 -0.45769E+00 22280 0.893E-01 0.217E+00
DAV: 4 -0.160333043697E+04 -0.90902E-02 -0.86658E-02 21616 0.494E-01 0.276E+00
DAV: 5 -0.160327707394E+04 0.53363E-01 -0.16881E-01 21960 0.342E-01 0.115E+00
DAV: 6 -0.160326769620E+04 0.93777E-02 -0.41355E-02 21760 0.383E-01 0.727E-01
DAV: 7 -0.160326504964E+04 0.26466E-02 -0.16861E-02 21648 0.184E-01 0.198E-01
DAV: 8 -0.160326506105E+04 -0.11410E-04 -0.25005E-03 21320 0.814E-02 0.976E-02
DAV: 9 -0.160326507154E+04 -0.10497E-04 -0.51267E-04 21768 0.287E-02 0.718E-02
DAV: 10 -0.160326501568E+04 0.55861E-04 -0.23615E-04 20768 0.251E-02 0.218E-02
DAV: 11 -0.160326501363E+04 0.20475E-05 -0.68151E-05 21776 0.171E-02
54 F= -.16032650E+04 E0= -.16032446E+04 d E =-.517111E+00
trial-energy change: -0.517111 1 .order -0.514564 -0.707822 -0.321307
step: 0.4225(harm= 0.4355) dis= 0.04379 next Energy= -1603.390990 (dE=-0.643E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160324062621E+04 0.24389E-01 -0.87625E+01 18816 0.137E+01 0.208E+00
DAV: 2 -0.160354796495E+04 -0.30734E+00 -0.34805E+00 21584 0.200E+00 0.476E+00
DAV: 3 -0.160342041836E+04 0.12755E+00 -0.22329E+00 22328 0.688E-01 0.172E+00
DAV: 4 -0.160342939163E+04 -0.89733E-02 -0.50914E-02 21592 0.384E-01 0.223E+00
DAV: 5 -0.160339460595E+04 0.34786E-01 -0.72769E-02 22048 0.264E-01 0.865E-01
DAV: 6 -0.160338983321E+04 0.47727E-02 -0.27871E-02 21664 0.293E-01 0.531E-01
DAV: 7 -0.160338843402E+04 0.13992E-02 -0.11145E-02 21640 0.138E-01 0.160E-01
DAV: 8 -0.160338840413E+04 0.29891E-04 -0.14237E-03 21392 0.621E-02 0.734E-02
DAV: 9 -0.160338841242E+04 -0.82834E-05 -0.30365E-04 21736 0.217E-02 0.487E-02
DAV: 10 -0.160338839011E+04 0.22307E-04 -0.11079E-04 20032 0.178E-02 0.156E-02
DAV: 11 -0.160338838947E+04 0.63964E-06 -0.29655E-05 13760 0.118E-02
55 F= -.16033884E+04 E0= -.16033690E+04 d E =-.640487E+00
curvature: -0.99 expect dE=-0.228E+01 dE for cont linesearch -0.586E-04
trial: gam= 0.76443 g(F)= 0.230E+01 g(S)= 0.954E-02 ort =-0.284E-01 (trialstep = 0.275E+00)
search vector abs. value= 0.102E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160361878925E+04 -0.23040E+00 -0.14869E+02 18816 0.177E+01 0.272E+00
DAV: 2 -0.160411271378E+04 -0.49392E+00 -0.59883E+00 21528 0.257E+00 0.550E+00
DAV: 3 -0.160394914311E+04 0.16357E+00 -0.36608E+00 22216 0.877E-01 0.222E+00
DAV: 4 -0.160393937764E+04 0.97655E-02 -0.11805E-01 21784 0.519E-01 0.259E+00
DAV: 5 -0.160389091462E+04 0.48463E-01 -0.57649E-02 22000 0.361E-01 0.129E+00
DAV: 6 -0.160387606912E+04 0.14846E-01 -0.49945E-02 22000 0.414E-01 0.737E-01
DAV: 7 -0.160387401029E+04 0.20588E-02 -0.32785E-02 21672 0.185E-01 0.280E-01
DAV: 8 -0.160387368420E+04 0.32609E-03 -0.21753E-03 21312 0.726E-02 0.116E-01
DAV: 9 -0.160387372076E+04 -0.36559E-04 -0.68605E-04 21896 0.338E-02 0.709E-02
DAV: 10 -0.160387369002E+04 0.30738E-04 -0.24131E-04 20816 0.213E-02 0.389E-02
DAV: 11 -0.160387368048E+04 0.95349E-05 -0.74017E-05 20896 0.165E-02
56 F= -.16038737E+04 E0= -.16038568E+04 d E =-.485291E+00
trial-energy change: -0.485291 1 .order -0.484297 -0.629391 -0.339203
step: 0.5959(harm= 0.5959) dis= 0.05493 next Energy= -1604.070935 (dE=-0.683E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160370784771E+04 0.16584E+00 -0.20311E+02 18816 0.207E+01 0.312E+00
DAV: 2 -0.160421692087E+04 -0.50907E+00 -0.58286E+00 21512 0.295E+00 0.407E+00
DAV: 3 -0.160415420925E+04 0.62712E-01 -0.25328E+00 22632 0.923E-01 0.210E+00
DAV: 4 -0.160417074179E+04 -0.16533E-01 -0.15376E-01 21856 0.562E-01 0.349E+00
DAV: 5 -0.160408695391E+04 0.83788E-01 -0.74144E-02 22232 0.409E-01 0.137E+00
DAV: 6 -0.160406682303E+04 0.20131E-01 -0.15440E-01 22944 0.507E-01 0.991E-01
DAV: 7 -0.160406091215E+04 0.59109E-02 -0.12902E-01 22064 0.253E-01 0.291E-01
DAV: 8 -0.160406056545E+04 0.34670E-03 -0.39133E-03 20968 0.909E-02 0.130E-01
DAV: 9 -0.160406067096E+04 -0.10551E-03 -0.12655E-03 21928 0.478E-02 0.133E-01
DAV: 10 -0.160406049144E+04 0.17952E-03 -0.70568E-04 22352 0.365E-02 0.681E-02
DAV: 11 -0.160406046068E+04 0.30762E-04 -0.17603E-04 22952 0.233E-02 0.148E-02
DAV: 12 -0.160406046199E+04 -0.13074E-05 -0.28147E-05 14424 0.803E-03
57 F= -.16040605E+04 E0= -.16040486E+04 d E =-.672073E+00
curvature: -1.32 expect dE=-0.349E+01 dE for cont linesearch -0.901E-03
trial: gam= 1.16584 g(F)= 0.263E+01 g(S)= 0.103E-01 ort =-0.832E-01 (trialstep = 0.212E+00)
search vector abs. value= 0.163E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160423297514E+04 -0.17251E+00 -0.14094E+02 18816 0.172E+01 0.249E+00
DAV: 2 -0.160457741590E+04 -0.34444E+00 -0.39204E+00 21560 0.242E+00 0.310E+00
DAV: 3 -0.160453508633E+04 0.42330E-01 -0.18567E+00 22912 0.706E-01 0.153E+00
DAV: 4 -0.160453687242E+04 -0.17861E-02 -0.73861E-02 21816 0.416E-01 0.254E+00
DAV: 5 -0.160449533263E+04 0.41540E-01 -0.36140E-02 22472 0.290E-01 0.107E+00
DAV: 6 -0.160449388775E+04 0.14449E-02 -0.18983E-01 22896 0.410E-01 0.121E+00
DAV: 7 -0.160448220686E+04 0.11681E-01 -0.17058E-01 22408 0.234E-01 0.236E-01
DAV: 8 -0.160448235356E+04 -0.14670E-03 -0.30422E-03 20856 0.807E-02 0.111E-01
DAV: 9 -0.160448241738E+04 -0.63820E-04 -0.10825E-03 21632 0.505E-02 0.115E-01
DAV: 10 -0.160448229796E+04 0.11943E-03 -0.53177E-04 22792 0.318E-02 0.653E-02
DAV: 11 -0.160448227679E+04 0.21167E-04 -0.11960E-04 21264 0.193E-02 0.338E-02
DAV: 12 -0.160448226572E+04 0.11071E-04 -0.35094E-05 14368 0.795E-03 0.689E-03
DAV: 13 -0.160448226619E+04 -0.47748E-06 -0.46892E-06 11168 0.357E-03
58 F= -.16044823E+04 E0= -.16044758E+04 d E =-.421804E+00
trial-energy change: -0.421804 1 .order -0.421398 -0.538703 -0.304092
step: 0.4866(harm= 0.4866) dis= 0.06291 next Energy= -1604.678934 (dE=-0.618E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160425007258E+04 0.23219E+00 -0.23672E+02 18816 0.223E+01 0.321E+00
DAV: 2 -0.160478872040E+04 -0.53865E+00 -0.62789E+00 21456 0.313E+00 0.320E+00
DAV: 3 -0.160475008100E+04 0.38639E-01 -0.27462E+00 23376 0.881E-01 0.166E+00
DAV: 4 -0.160472180338E+04 0.28278E-01 -0.89808E-02 21856 0.474E-01 0.196E+00
DAV: 5 -0.160470762386E+04 0.14180E-01 -0.43367E-02 22520 0.313E-01 0.144E+00
DAV: 6 -0.160468850085E+04 0.19123E-01 -0.17927E-01 24480 0.510E-01 0.124E+00
DAV: 7 -0.160467724956E+04 0.11251E-01 -0.23880E-01 22456 0.290E-01 0.345E-01
DAV: 8 -0.160467652201E+04 0.72755E-03 -0.47193E-03 20848 0.103E-01 0.189E-01
DAV: 9 -0.160467627814E+04 0.24386E-03 -0.17083E-03 21504 0.701E-02 0.129E-01
DAV: 10 -0.160467610986E+04 0.16828E-03 -0.61218E-04 24424 0.445E-02 0.668E-02
DAV: 11 -0.160467609116E+04 0.18700E-04 -0.17800E-04 21432 0.246E-02 0.366E-02
DAV: 12 -0.160467608227E+04 0.88873E-05 -0.31913E-05 15784 0.107E-02
59 F= -.16046761E+04 E0= -.16046710E+04 d E =-.615620E+00
curvature: -1.56 expect dE=-0.338E+01 dE for cont linesearch -0.565E-04
trial: gam= 0.73329 g(F)= 0.216E+01 g(S)= 0.932E-02 ort =-0.243E-01 (trialstep = 0.267E+00)
search vector abs. value= 0.109E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160484354633E+04 -0.16746E+00 -0.14762E+02 18816 0.177E+01 0.262E+00
DAV: 2 -0.160516729941E+04 -0.32375E+00 -0.34982E+00 21520 0.249E+00 0.229E+00
DAV: 3 -0.160520687243E+04 -0.39573E-01 -0.11455E+00 22848 0.693E-01 0.221E+00
DAV: 4 -0.160511955959E+04 0.87313E-01 -0.87443E-02 22104 0.443E-01 0.130E+00
DAV: 5 -0.160511667989E+04 0.28797E-02 -0.27511E-01 22960 0.290E-01 0.988E-01
DAV: 6 -0.160512413025E+04 -0.74504E-02 -0.36780E-02 21904 0.373E-01 0.179E+00
DAV: 7 -0.160510346212E+04 0.20668E-01 -0.38879E-02 22592 0.258E-01 0.427E-01
DAV: 8 -0.160510325505E+04 0.20707E-03 -0.55876E-03 20432 0.102E-01 0.147E-01
DAV: 9 -0.160510343388E+04 -0.17882E-03 -0.17703E-03 21448 0.600E-02 0.188E-01
DAV: 10 -0.160510313781E+04 0.29606E-03 -0.62635E-04 22272 0.303E-02 0.514E-02
DAV: 11 -0.160510314201E+04 -0.41951E-05 -0.14347E-04 21416 0.211E-02 0.250E-02
DAV: 12 -0.160510313893E+04 0.30830E-05 -0.20948E-05 13416 0.876E-03
60 F= -.16051031E+04 E0= -.16050975E+04 d E =-.427057E+00
trial-energy change: -0.427057 1 .order -0.426481 -0.573856 -0.279107
step: 0.5196(harm= 0.5196) dis= 0.06001 next Energy= -1605.234711 (dE=-0.559E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160499930363E+04 0.10384E+00 -0.13235E+02 18816 0.167E+01 0.248E+00
DAV: 2 -0.160529110963E+04 -0.29181E+00 -0.31368E+00 21528 0.235E+00 0.224E+00
DAV: 3 -0.160532664784E+04 -0.35538E-01 -0.11377E+00 22736 0.658E-01 0.216E+00
DAV: 4 -0.160524888789E+04 0.77760E-01 -0.69691E-02 22056 0.426E-01 0.135E+00
DAV: 5 -0.160524364569E+04 0.52422E-02 -0.26251E-01 23040 0.277E-01 0.985E-01
DAV: 6 -0.160525019051E+04 -0.65448E-02 -0.34841E-02 21808 0.361E-01 0.168E+00
DAV: 7 -0.160523210126E+04 0.18089E-01 -0.39258E-02 22448 0.243E-01 0.410E-01
DAV: 8 -0.160523187172E+04 0.22954E-03 -0.53352E-03 20432 0.970E-02 0.143E-01
DAV: 9 -0.160523203119E+04 -0.15947E-03 -0.15993E-03 21472 0.572E-02 0.180E-01
DAV: 10 -0.160523176429E+04 0.26690E-03 -0.64083E-04 22280 0.288E-02 0.514E-02
DAV: 11 -0.160523176673E+04 -0.24444E-05 -0.13116E-04 21120 0.195E-02 0.211E-02
DAV: 12 -0.160523176506E+04 0.16687E-05 -0.17699E-05 12720 0.798E-03
61 F= -.16052318E+04 E0= -.16052252E+04 d E =-.555683E+00
curvature: -1.31 expect dE=-0.280E+01 dE for cont linesearch -0.118E-03
trial: gam= 0.96779 g(F)= 0.212E+01 g(S)= 0.294E-02 ort =-0.312E-01 (trialstep = 0.282E+00)
search vector abs. value= 0.123E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160531778580E+04 -0.86019E-01 -0.18346E+02 18816 0.197E+01 0.295E+00
DAV: 2 -0.160574568761E+04 -0.42790E+00 -0.53345E+00 21624 0.282E+00 0.225E+00
DAV: 3 -0.160574256383E+04 0.31238E-02 -0.35218E-01 21920 0.771E-01 0.219E+00
DAV: 4 -0.160564076150E+04 0.10180E+00 -0.11250E-01 22264 0.494E-01 0.993E-01
DAV: 5 -0.160563585647E+04 0.49050E-02 -0.58332E-02 21488 0.420E-01 0.948E-01
DAV: 6 -0.160564572658E+04 -0.98701E-02 -0.28325E-02 24744 0.362E-01 0.117E+00
DAV: 7 -0.160563133516E+04 0.14391E-01 -0.18394E-02 23424 0.243E-01 0.429E-01
DAV: 8 -0.160563190374E+04 -0.56858E-03 -0.24394E-02 23072 0.121E-01 0.399E-01
DAV: 9 -0.160563081256E+04 0.10912E-02 -0.56930E-03 22584 0.669E-02 0.182E-01
DAV: 10 -0.160563068550E+04 0.12706E-03 -0.14683E-03 22048 0.368E-02 0.120E-01
DAV: 11 -0.160563058647E+04 0.99028E-04 -0.20509E-04 21056 0.211E-02 0.508E-02
DAV: 12 -0.160563056452E+04 0.21954E-04 -0.56469E-05 16752 0.135E-02 0.164E-02
DAV: 13 -0.160563056517E+04 -0.64625E-06 -0.11836E-05 11712 0.561E-03
62 F= -.16056306E+04 E0= -.16056232E+04 d E =-.398800E+00
trial-energy change: -0.398800 1 .order -0.396377 -0.590865 -0.201888
step: 0.4203(harm= 0.4280) dis= 0.06131 next Energy= -1605.680478 (dE=-0.449E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160560614395E+04 0.24421E-01 -0.44384E+01 18816 0.970E+00 0.145E+00
DAV: 2 -0.160572037045E+04 -0.11423E+00 -0.12013E+00 21696 0.138E+00 0.137E+00
DAV: 3 -0.160570037943E+04 0.19991E-01 -0.34318E-01 22352 0.392E-01 0.128E+00
DAV: 4 -0.160568906598E+04 0.11313E-01 -0.61743E-02 22880 0.247E-01 0.104E+00
DAV: 5 -0.160568365446E+04 0.54115E-02 -0.15963E-02 22480 0.191E-01 0.612E-01
DAV: 6 -0.160568225632E+04 0.13981E-02 -0.42375E-02 22176 0.222E-01 0.524E-01
DAV: 7 -0.160568008419E+04 0.21721E-02 -0.25648E-02 22456 0.113E-01 0.132E-01
DAV: 8 -0.160568019120E+04 -0.10701E-03 -0.23274E-03 21368 0.511E-02 0.909E-02
DAV: 9 -0.160568017622E+04 0.14978E-04 -0.11302E-03 22312 0.234E-02 0.786E-02
DAV: 10 -0.160568011574E+04 0.60485E-04 -0.20179E-04 17792 0.162E-02 0.195E-02
DAV: 11 -0.160568011507E+04 0.66475E-06 -0.20066E-05 13176 0.804E-03
63 F= -.16056801E+04 E0= -.16056723E+04 d E =-.448350E+00
curvature: -1.25 expect dE=-0.228E+01 dE for cont linesearch -0.651E-05
trial: gam= 0.83603 g(F)= 0.182E+01 g(S)= 0.902E-02 ort =-0.800E-02 (trialstep = 0.309E+00)
search vector abs. value= 0.104E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160569782566E+04 -0.17710E-01 -0.18473E+02 18816 0.198E+01 0.291E+00
DAV: 2 -0.160607349372E+04 -0.37567E+00 -0.43564E+00 21504 0.274E+00 0.190E+00
DAV: 3 -0.160609348377E+04 -0.19990E-01 -0.12026E+00 22128 0.683E-01 0.256E+00
DAV: 4 -0.160604073937E+04 0.52744E-01 -0.30079E-01 22448 0.444E-01 0.161E+00
DAV: 5 -0.160603136276E+04 0.93766E-02 -0.37292E-02 22032 0.306E-01 0.161E+00
DAV: 6 -0.160601396296E+04 0.17400E-01 -0.19966E-01 21752 0.401E-01 0.600E-01
DAV: 7 -0.160601195054E+04 0.20124E-02 -0.22469E-02 21416 0.181E-01 0.196E-01
DAV: 8 -0.160601189431E+04 0.56230E-04 -0.52741E-03 21608 0.110E-01 0.108E-01
DAV: 9 -0.160601183938E+04 0.54935E-04 -0.44120E-04 21592 0.372E-02 0.576E-02
DAV: 10 -0.160601182115E+04 0.18228E-04 -0.14943E-04 21744 0.229E-02 0.306E-02
DAV: 11 -0.160601181374E+04 0.74145E-05 -0.92565E-05 16192 0.137E-02
64 F= -.16060118E+04 E0= -.16060035E+04 d E =-.331699E+00
trial-energy change: -0.331699 1 .order -0.333994 -0.562606 -0.105382
step: 0.3835(harm= 0.3808) dis= 0.04726 next Energy= -1606.024398 (dE=-0.344E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160600656256E+04 0.52586E-02 -0.10596E+01 18816 0.474E+00 0.692E-01
DAV: 2 -0.160602815471E+04 -0.21592E-01 -0.24981E-01 21496 0.654E-01 0.536E-01
DAV: 3 -0.160603293535E+04 -0.47806E-02 -0.12918E-01 22736 0.180E-01 0.963E-01
DAV: 4 -0.160602461650E+04 0.83188E-02 -0.50229E-02 22992 0.122E-01 0.271E-01
DAV: 5 -0.160602734149E+04 -0.27250E-02 -0.43700E-03 21736 0.899E-02 0.646E-01
DAV: 6 -0.160602404855E+04 0.32929E-02 -0.68209E-03 21736 0.988E-02 0.735E-02
DAV: 7 -0.160602428107E+04 -0.23252E-03 -0.72059E-04 20984 0.431E-02 0.490E-02
DAV: 8 -0.160602427555E+04 0.55188E-05 -0.29329E-04 21464 0.279E-02 0.237E-02
DAV: 9 -0.160602427317E+04 0.23818E-05 -0.23591E-05 14224 0.881E-03
65 F= -.16060243E+04 E0= -.16060158E+04 d E =-.344158E+00
curvature: -1.09 expect dE=-0.161E+01 dE for cont linesearch -0.667E-06
trial: gam= 0.80233 g(F)= 0.148E+01 g(S)= 0.378E-02 ort =-0.253E-02 (trialstep = 0.324E+00)
search vector abs. value= 0.816E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160607547592E+04 -0.51200E-01 -0.15483E+02 18816 0.181E+01 0.262E+00
DAV: 2 -0.160643037163E+04 -0.35490E+00 -0.37394E+00 21520 0.255E+00 0.330E+00
DAV: 3 -0.160642869970E+04 0.16719E-02 -0.12678E+00 23104 0.768E-01 0.205E+00
DAV: 4 -0.160639823260E+04 0.30467E-01 -0.61430E-02 21744 0.443E-01 0.218E+00
DAV: 5 -0.160636059531E+04 0.37637E-01 -0.43593E-02 22336 0.291E-01 0.122E+00
DAV: 6 -0.160636365384E+04 -0.30585E-02 -0.13225E-01 22384 0.458E-01 0.168E+00
DAV: 7 -0.160634520098E+04 0.18453E-01 -0.15647E-01 22320 0.284E-01 0.383E-01
DAV: 8 -0.160634548913E+04 -0.28815E-03 -0.53413E-03 20792 0.102E-01 0.157E-01
DAV: 9 -0.160634548880E+04 0.33675E-06 -0.15442E-03 21520 0.631E-02 0.158E-01
DAV: 10 -0.160634528052E+04 0.20828E-03 -0.24441E-03 24232 0.429E-02 0.934E-02
DAV: 11 -0.160634526445E+04 0.16067E-04 -0.15816E-04 21576 0.257E-02 0.784E-02
DAV: 12 -0.160634520569E+04 0.58760E-04 -0.25755E-04 21280 0.148E-02 0.131E-02
DAV: 13 -0.160634520714E+04 -0.14456E-05 -0.12224E-05 13320 0.802E-03
66 F= -.16063452E+04 E0= -.16063333E+04 d E =-.320934E+00
trial-energy change: -0.320934 1 .order -0.320068 -0.481572 -0.158563
step: 0.4798(harm= 0.4835) dis= 0.06259 next Energy= -1606.383317 (dE=-0.359E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160632241130E+04 0.22794E-01 -0.35614E+01 18816 0.869E+00 0.125E+00
DAV: 2 -0.160640457886E+04 -0.82168E-01 -0.86539E-01 21552 0.122E+00 0.158E+00
DAV: 3 -0.160640542820E+04 -0.84934E-03 -0.27674E-01 22624 0.369E-01 0.127E+00
DAV: 4 -0.160638952984E+04 0.15898E-01 -0.13231E-02 22008 0.218E-01 0.828E-01
DAV: 5 -0.160638626083E+04 0.32690E-02 -0.47846E-02 22248 0.129E-01 0.540E-01
DAV: 6 -0.160638474925E+04 0.15116E-02 -0.93111E-03 21768 0.182E-01 0.435E-01
DAV: 7 -0.160638341690E+04 0.13323E-02 -0.13277E-02 21976 0.943E-02 0.901E-02
DAV: 8 -0.160638346339E+04 -0.46494E-04 -0.77154E-04 20976 0.429E-02 0.484E-02
DAV: 9 -0.160638348618E+04 -0.22782E-04 -0.26508E-04 22312 0.163E-02 0.641E-02
DAV: 10 -0.160638343871E+04 0.47463E-04 -0.24892E-04 14960 0.151E-02 0.131E-02
DAV: 11 -0.160638343869E+04 0.25189E-07 -0.21090E-05 13352 0.100E-02
67 F= -.16063834E+04 E0= -.16063696E+04 d E =-.359166E+00
curvature: -1.33 expect dE=-0.195E+01 dE for cont linesearch -0.245E-05
trial: gam= 0.95255 g(F)= 0.146E+01 g(S)= 0.353E-02 ort = 0.388E-02 (trialstep = 0.327E+00)
search vector abs. value= 0.888E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160641834964E+04 -0.34911E-01 -0.16920E+02 18816 0.189E+01 0.270E+00
DAV: 2 -0.160678245434E+04 -0.36410E+00 -0.41297E+00 21488 0.261E+00 0.232E+00
DAV: 3 -0.160679050629E+04 -0.80520E-02 -0.17772E+00 23272 0.716E-01 0.159E+00
DAV: 4 -0.160673500184E+04 0.55504E-01 -0.51438E-02 22112 0.390E-01 0.127E+00
DAV: 5 -0.160674418090E+04 -0.91791E-02 -0.28221E-01 22768 0.309E-01 0.150E+00
DAV: 6 -0.160677217081E+04 -0.27990E-01 -0.52366E-02 24104 0.442E-01 0.276E+00
DAV: 7 -0.160671545223E+04 0.56719E-01 -0.30720E-01 23944 0.391E-01 0.545E-01
DAV: 8 -0.160671733481E+04 -0.18826E-02 -0.90592E-03 20576 0.126E-01 0.195E-01
DAV: 9 -0.160671762045E+04 -0.28564E-03 -0.41892E-03 21776 0.773E-02 0.232E-01
DAV: 10 -0.160671707928E+04 0.54116E-03 -0.44986E-03 22248 0.461E-02 0.685E-02
DAV: 11 -0.160671711372E+04 -0.34435E-04 -0.37628E-04 21776 0.290E-02 0.784E-02
DAV: 12 -0.160671705346E+04 0.60252E-04 -0.65967E-05 19168 0.178E-02 0.104E-02
DAV: 13 -0.160671705246E+04 0.10058E-05 -0.24714E-05 14480 0.108E-02
68 F= -.16067171E+04 E0= -.16067061E+04 d E =-.333614E+00
trial-energy change: -0.333614 1 .order -0.332602 -0.480085 -0.185119
step: 0.5252(harm= 0.5317) dis= 0.04872 next Energy= -1606.773508 (dE=-0.390E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160666497134E+04 0.52082E-01 -0.62474E+01 18816 0.115E+01 0.164E+00
DAV: 2 -0.160679948006E+04 -0.13451E+00 -0.15398E+00 21504 0.158E+00 0.148E+00
DAV: 3 -0.160680841098E+04 -0.89309E-02 -0.78428E-01 22912 0.428E-01 0.132E+00
DAV: 4 -0.160678078236E+04 0.27629E-01 -0.30821E-02 22192 0.250E-01 0.861E-01
DAV: 5 -0.160677864229E+04 0.21401E-02 -0.10146E-02 23696 0.166E-01 0.797E-01
DAV: 6 -0.160677840807E+04 0.23422E-03 -0.95673E-02 21808 0.224E-01 0.787E-01
DAV: 7 -0.160677372335E+04 0.46847E-02 -0.62989E-02 22264 0.155E-01 0.221E-01
DAV: 8 -0.160677366914E+04 0.54203E-04 -0.27354E-03 20984 0.646E-02 0.832E-02
DAV: 9 -0.160677369446E+04 -0.25314E-04 -0.10077E-03 22176 0.416E-02 0.144E-01
DAV: 10 -0.160677343307E+04 0.26139E-03 -0.44201E-04 22208 0.263E-02 0.787E-02
DAV: 11 -0.160677344762E+04 -0.14558E-04 -0.46736E-05 18096 0.907E-03 0.780E-02
DAV: 12 -0.160677344867E+04 -0.10436E-05 -0.10534E-06 11128 0.133E-03
69 F= -.16067734E+04 E0= -.16067681E+04 d E =-.390010E+00
curvature: -1.61 expect dE=-0.237E+01 dE for cont linesearch -0.121E-06
trial: gam= 0.99115 g(F)= 0.147E+01 g(S)= 0.926E-02 ort = 0.820E-03 (trialstep = 0.319E+00)
search vector abs. value= 0.102E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160678669117E+04 -0.13244E-01 -0.18683E+02 18816 0.198E+01 0.277E+00
DAV: 2 -0.160721075337E+04 -0.42406E+00 -0.46570E+00 21432 0.272E+00 0.331E+00
DAV: 3 -0.160718685421E+04 0.23899E-01 -0.19721E+00 22856 0.778E-01 0.188E+00
DAV: 4 -0.160719225726E+04 -0.54031E-02 -0.77876E-02 22000 0.474E-01 0.315E+00
DAV: 5 -0.160712759007E+04 0.64667E-01 -0.45561E-02 22392 0.343E-01 0.130E+00
DAV: 6 -0.160712978560E+04 -0.21955E-02 -0.23748E-01 22800 0.475E-01 0.164E+00
DAV: 7 -0.160711059858E+04 0.19187E-01 -0.24715E-01 22336 0.301E-01 0.374E-01
DAV: 8 -0.160711051969E+04 0.78894E-04 -0.69514E-03 20736 0.106E-01 0.123E-01
DAV: 9 -0.160711057384E+04 -0.54155E-04 -0.15318E-03 21504 0.544E-02 0.126E-01
DAV: 10 -0.160711045453E+04 0.11931E-03 -0.16125E-03 23592 0.380E-02 0.863E-02
DAV: 11 -0.160711040642E+04 0.48116E-04 -0.27508E-04 21808 0.260E-02 0.398E-02
DAV: 12 -0.160711039243E+04 0.13985E-04 -0.90401E-05 17040 0.121E-02 0.103E-02
DAV: 13 -0.160711039310E+04 -0.66138E-06 -0.10698E-05 11448 0.565E-03
70 F= -.16071104E+04 E0= -.16070970E+04 d E =-.336944E+00
trial-energy change: -0.336944 1 .order -0.337793 -0.471917 -0.203669
step: 0.5694(harm= 0.5609) dis= 0.09448 next Energy= -1607.190012 (dE=-0.417E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160699263155E+04 0.11776E+00 -0.11539E+02 18816 0.156E+01 0.216E+00
DAV: 2 -0.160724315084E+04 -0.25052E+00 -0.28455E+00 21448 0.213E+00 0.226E+00
DAV: 3 -0.160723744531E+04 0.57055E-02 -0.12890E+00 22912 0.590E-01 0.136E+00
DAV: 4 -0.160721153454E+04 0.25911E-01 -0.35372E-02 22112 0.324E-01 0.147E+00
DAV: 5 -0.160720285416E+04 0.86804E-02 -0.22754E-02 22504 0.214E-01 0.109E+00
DAV: 6 -0.160720934627E+04 -0.64921E-02 -0.13714E-01 23392 0.368E-01 0.154E+00
DAV: 7 -0.160719070852E+04 0.18638E-01 -0.21679E-01 22864 0.259E-01 0.314E-01
DAV: 8 -0.160719096480E+04 -0.25628E-03 -0.42665E-03 20768 0.860E-02 0.112E-01
DAV: 9 -0.160719105350E+04 -0.88699E-04 -0.11911E-03 21504 0.476E-02 0.125E-01
DAV: 10 -0.160719089747E+04 0.15603E-03 -0.94389E-04 22736 0.297E-02 0.515E-02
DAV: 11 -0.160719089401E+04 0.34601E-05 -0.12733E-04 21336 0.192E-02 0.297E-02
DAV: 12 -0.160719088639E+04 0.76177E-05 -0.35660E-05 13592 0.843E-03
71 F= -.16071909E+04 E0= -.16071768E+04 d E =-.417438E+00
curvature: -1.93 expect dE=-0.342E+01 dE for cont linesearch -0.145E-04
trial: gam= 1.14395 g(F)= 0.175E+01 g(S)= 0.205E-01 ort = 0.875E-02 (trialstep = 0.249E+00)
search vector abs. value= 0.151E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160722207276E+04 -0.31179E-01 -0.16982E+02 18816 0.189E+01 0.271E+00
DAV: 2 -0.160761316242E+04 -0.39109E+00 -0.42089E+00 21584 0.262E+00 0.356E+00
DAV: 3 -0.160758447618E+04 0.28686E-01 -0.17075E+00 22920 0.780E-01 0.189E+00
DAV: 4 -0.160759244838E+04 -0.79722E-02 -0.71591E-02 21904 0.455E-01 0.291E+00
DAV: 5 -0.160753174528E+04 0.60703E-01 -0.39840E-02 22368 0.330E-01 0.126E+00
DAV: 6 -0.160752296794E+04 0.87773E-02 -0.16019E-01 22536 0.458E-01 0.120E+00
DAV: 7 -0.160751353243E+04 0.94355E-02 -0.14262E-01 22264 0.252E-01 0.284E-01
DAV: 8 -0.160751343933E+04 0.93105E-04 -0.40846E-03 20840 0.885E-02 0.119E-01
DAV: 9 -0.160751345273E+04 -0.13403E-04 -0.10574E-03 21504 0.482E-02 0.110E-01
DAV: 10 -0.160751335731E+04 0.95419E-04 -0.81436E-04 23512 0.358E-02 0.748E-02
DAV: 11 -0.160751332563E+04 0.31683E-04 -0.15154E-04 21824 0.219E-02 0.349E-02
DAV: 12 -0.160751331507E+04 0.10556E-04 -0.62363E-05 15040 0.973E-03 0.862E-03
DAV: 13 -0.160751331584E+04 -0.76917E-06 -0.72003E-06 11376 0.466E-03
72 F= -.16075133E+04 E0= -.16074995E+04 d E =-.322429E+00
trial-energy change: -0.322429 1 .order -0.321685 -0.442504 -0.200866
step: 0.4486(harm= 0.4553) dis= 0.06161 next Energy= -1607.594497 (dE=-0.404E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160740583690E+04 0.10748E+00 -0.10995E+02 18816 0.152E+01 0.217E+00
DAV: 2 -0.160765766126E+04 -0.25182E+00 -0.27461E+00 21592 0.210E+00 0.276E+00
DAV: 3 -0.160764184758E+04 0.15814E-01 -0.11172E+00 22896 0.621E-01 0.156E+00
DAV: 4 -0.160764125377E+04 0.59381E-03 -0.43010E-02 21928 0.361E-01 0.227E+00
DAV: 5 -0.160760396362E+04 0.37290E-01 -0.26335E-02 22400 0.256E-01 0.992E-01
DAV: 6 -0.160760305551E+04 0.90811E-03 -0.12838E-01 22408 0.368E-01 0.112E+00
DAV: 7 -0.160759387871E+04 0.91768E-02 -0.11714E-01 22360 0.215E-01 0.225E-01
DAV: 8 -0.160759405961E+04 -0.18090E-03 -0.28644E-03 20760 0.745E-02 0.972E-02
DAV: 9 -0.160759408572E+04 -0.26105E-04 -0.81866E-04 21504 0.427E-02 0.958E-02
DAV: 10 -0.160759400541E+04 0.80304E-04 -0.54866E-04 22864 0.286E-02 0.561E-02
DAV: 11 -0.160759399128E+04 0.14132E-04 -0.92657E-05 21512 0.179E-02 0.307E-02
DAV: 12 -0.160759398245E+04 0.88288E-05 -0.44230E-05 13864 0.818E-03
73 F= -.16075940E+04 E0= -.16075805E+04 d E =-.403096E+00
curvature: -1.94 expect dE=-0.443E+01 dE for cont linesearch -0.255E-05
trial: gam= 1.23954 g(F)= 0.226E+01 g(S)= 0.329E-01 ort =-0.447E-02 (trialstep = 0.171E+00)
search vector abs. value= 0.256E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160767421345E+04 -0.80222E-01 -0.13433E+02 18816 0.168E+01 0.241E+00
DAV: 2 -0.160800846416E+04 -0.33425E+00 -0.31530E+00 21584 0.236E+00 0.387E+00
DAV: 3 -0.160796518402E+04 0.43280E-01 -0.31677E-01 22448 0.726E-01 0.199E+00
DAV: 4 -0.160792586894E+04 0.39315E-01 -0.49878E-02 21304 0.377E-01 0.111E+00
DAV: 5 -0.160791701308E+04 0.88559E-02 -0.12784E-01 22464 0.262E-01 0.110E+00
DAV: 6 -0.160790674149E+04 0.10272E-01 -0.45980E-02 21728 0.308E-01 0.633E-01
DAV: 7 -0.160790487337E+04 0.18681E-02 -0.74621E-03 21336 0.145E-01 0.157E-01
DAV: 8 -0.160790496187E+04 -0.88495E-04 -0.25233E-03 21480 0.712E-02 0.928E-02
DAV: 9 -0.160790494431E+04 0.17563E-04 -0.43204E-04 21840 0.284E-02 0.692E-02
DAV: 10 -0.160790491806E+04 0.26250E-04 -0.14371E-04 21760 0.182E-02 0.340E-02
DAV: 11 -0.160790491116E+04 0.68963E-05 -0.10049E-04 14808 0.118E-02 0.162E-02
DAV: 12 -0.160790491025E+04 0.91127E-06 -0.28167E-05 12104 0.619E-03
74 F= -.16079049E+04 E0= -.16078927E+04 d E =-.310928E+00
trial-energy change: -0.310928 1 .order -0.310821 -0.390969 -0.230673
step: 0.4173(harm= 0.4173) dis= 0.10465 next Energy= -1608.070779 (dE=-0.477E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160758413607E+04 0.32078E+00 -0.27808E+02 18816 0.242E+01 0.349E+00
DAV: 2 -0.160825770166E+04 -0.67357E+00 -0.70793E+00 21592 0.340E+00 0.527E+00
DAV: 3 -0.160818734339E+04 0.70358E-01 -0.18352E+00 22544 0.104E+00 0.235E+00
DAV: 4 -0.160810326386E+04 0.84080E-01 -0.94800E-02 21224 0.518E-01 0.151E+00
DAV: 5 -0.160807213669E+04 0.31127E-01 -0.17737E-01 22088 0.517E-01 0.937E-01
DAV: 6 -0.160809631516E+04 -0.24178E-01 -0.28781E-01 22008 0.336E-01 0.218E+00
DAV: 7 -0.160806460874E+04 0.31706E-01 -0.38212E-02 22248 0.227E-01 0.282E-01
DAV: 8 -0.160806768136E+04 -0.30726E-02 -0.10459E-02 20600 0.114E-01 0.385E-01
DAV: 9 -0.160806648192E+04 0.11994E-02 -0.24349E-03 21856 0.559E-02 0.804E-02
DAV: 10 -0.160806657063E+04 -0.88711E-04 -0.25669E-04 21368 0.327E-02 0.594E-02
DAV: 11 -0.160806654720E+04 0.23436E-04 -0.11012E-04 21928 0.161E-02 0.217E-02
DAV: 12 -0.160806654418E+04 0.30128E-05 -0.17119E-05 13248 0.999E-03
75 F= -.16080665E+04 E0= -.16080568E+04 d E =-.472562E+00
curvature: -2.33 expect dE=-0.532E+01 dE for cont linesearch -0.150E-03
trial: gam= 0.98191 g(F)= 0.226E+01 g(S)= 0.242E-01 ort =-0.405E-01 (trialstep = 0.210E+00)
search vector abs. value= 0.268E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160807343349E+04 -0.68863E-02 -0.20945E+02 18816 0.210E+01 0.299E+00
DAV: 2 -0.160862831996E+04 -0.55489E+00 -0.55758E+00 21512 0.296E+00 0.528E+00
DAV: 3 -0.160853347400E+04 0.94846E-01 -0.18701E+00 22360 0.891E-01 0.217E+00
DAV: 4 -0.160847467418E+04 0.58800E-01 -0.85628E-02 21032 0.431E-01 0.145E+00
DAV: 5 -0.160847774854E+04 -0.30744E-02 -0.14062E-01 22416 0.478E-01 0.191E+00
DAV: 6 -0.160846471379E+04 0.13035E-01 -0.52758E-01 22384 0.330E-01 0.152E+00
DAV: 7 -0.160845000279E+04 0.14711E-01 -0.16152E-02 22928 0.196E-01 0.253E-01
DAV: 8 -0.160845108671E+04 -0.10839E-02 -0.55967E-03 20408 0.116E-01 0.140E-01
DAV: 9 -0.160845109107E+04 -0.43605E-05 -0.80146E-04 21984 0.395E-02 0.716E-02
DAV: 10 -0.160845108807E+04 0.29995E-05 -0.17307E-04 21520 0.248E-02 0.514E-02
DAV: 11 -0.160845106733E+04 0.20743E-04 -0.56428E-05 19088 0.141E-02 0.108E-02
DAV: 12 -0.160845106859E+04 -0.12660E-05 -0.13553E-05 12032 0.710E-03
76 F= -.16084511E+04 E0= -.16084436E+04 d E =-.384524E+00
trial-energy change: -0.384524 1 .order -0.384409 -0.470204 -0.298614
step: 0.5748(harm= 0.5748) dis= 0.09351 next Energy= -1608.710790 (dE=-0.644E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160749205967E+04 0.95901E+00 -0.63298E+02 18816 0.366E+01 0.527E+00
DAV: 2 -0.160907480280E+04 -0.15827E+01 -0.17674E+01 21416 0.522E+00 0.739E+00
DAV: 3 -0.160890980412E+04 0.16500E+00 -0.73558E+00 22720 0.157E+00 0.304E+00
DAV: 4 -0.160879418675E+04 0.11562E+00 -0.49576E-01 21496 0.775E-01 0.217E+00
DAV: 5 -0.160873351280E+04 0.60674E-01 -0.42971E-01 23152 0.662E-01 0.149E+00
DAV: 6 -0.160869670554E+04 0.36807E-01 -0.11769E-01 21680 0.572E-01 0.109E+00
DAV: 7 -0.160869602417E+04 0.68138E-03 -0.13142E-01 23024 0.339E-01 0.693E-01
DAV: 8 -0.160869079817E+04 0.52260E-02 -0.41090E-02 22416 0.174E-01 0.283E-01
DAV: 9 -0.160869123397E+04 -0.43580E-03 -0.15190E-02 21752 0.852E-02 0.281E-01
DAV: 10 -0.160869017378E+04 0.10602E-02 -0.56188E-03 23232 0.705E-02 0.648E-02
DAV: 11 -0.160869018009E+04 -0.63091E-05 -0.59120E-04 21688 0.362E-02 0.430E-02
DAV: 12 -0.160869016820E+04 0.11891E-04 -0.15655E-04 21640 0.174E-02 0.199E-02
DAV: 13 -0.160869016464E+04 0.35591E-05 -0.29942E-05 13536 0.803E-03
77 F= -.16086902E+04 E0= -.16086885E+04 d E =-.623620E+00
curvature: -3.44 expect dE=-0.115E+02 dE for cont linesearch -0.283E-02
trial: gam= 1.43475 g(F)= 0.333E+01 g(S)= 0.942E-02 ort =-0.149E+00 (trialstep = 0.130E+00)
search vector abs. value= 0.582E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160872961778E+04 -0.39450E-01 -0.17379E+02 18816 0.191E+01 0.270E+00
DAV: 2 -0.160917020617E+04 -0.44059E+00 -0.41200E+00 21496 0.270E+00 0.439E+00
DAV: 3 -0.160911045292E+04 0.59753E-01 -0.77574E-01 22312 0.803E-01 0.184E+00
DAV: 4 -0.160906435348E+04 0.46099E-01 -0.50265E-02 20848 0.382E-01 0.125E+00
DAV: 5 -0.160905539937E+04 0.89541E-02 -0.18040E-01 21808 0.447E-01 0.116E+00
DAV: 6 -0.160905235539E+04 0.30440E-02 -0.11176E-01 21816 0.247E-01 0.105E+00
DAV: 7 -0.160904376736E+04 0.85880E-02 -0.23259E-02 23416 0.159E-01 0.223E-01
DAV: 8 -0.160904456554E+04 -0.79818E-03 -0.57148E-03 20664 0.973E-02 0.150E-01
DAV: 9 -0.160904445134E+04 0.11420E-03 -0.63485E-04 22000 0.371E-02 0.698E-02
DAV: 10 -0.160904444367E+04 0.76702E-05 -0.17086E-04 21280 0.240E-02 0.303E-02
DAV: 11 -0.160904443804E+04 0.56381E-05 -0.39194E-05 16808 0.117E-02
78 F= -.16090444E+04 E0= -.16090419E+04 d E =-.354273E+00
trial-energy change: -0.354273 1 .order -0.353179 -0.408339 -0.298019
step: 0.4257(harm= 0.4830) dis= 0.11805 next Energy= -1609.394194 (dE=-0.704E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160762256358E+04 0.14219E+01 -0.88719E+02 18816 0.432E+01 0.631E+00
DAV: 2 -0.160971580298E+04 -0.20932E+01 -0.23188E+01 21376 0.623E+00 0.675E+00
DAV: 3 -0.160964863397E+04 0.67169E-01 -0.55002E+00 23176 0.186E+00 0.328E+00
DAV: 4 -0.160947896113E+04 0.16967E+00 -0.28337E-01 21240 0.865E-01 0.221E+00
DAV: 5 -0.160937423332E+04 0.10473E+00 -0.42486E-01 22384 0.989E-01 0.980E-01
DAV: 6 -0.160939098563E+04 -0.16752E-01 -0.39415E-01 22048 0.506E-01 0.165E+00
DAV: 7 -0.160936860075E+04 0.22385E-01 -0.23002E-01 22376 0.303E-01 0.539E-01
DAV: 8 -0.160936795408E+04 0.64666E-03 -0.18526E-02 21120 0.174E-01 0.326E-01
DAV: 9 -0.160936643015E+04 0.15239E-02 -0.54822E-03 22792 0.121E-01 0.178E-01
DAV: 10 -0.160936576125E+04 0.66890E-03 -0.17195E-03 22992 0.899E-02 0.110E-01
DAV: 11 -0.160936547314E+04 0.28812E-03 -0.66203E-04 21528 0.468E-02 0.994E-02
DAV: 12 -0.160936551929E+04 -0.46151E-04 -0.97139E-05 20608 0.133E-02 0.996E-02
DAV: 13 -0.160936576821E+04 -0.24892E-03 -0.77692E-05 19192 0.277E-02 0.975E-02
DAV: 14 -0.160936694679E+04 -0.11786E-02 -0.32200E-03 29880 0.156E-01 0.179E-01
DAV: 15 -0.160936731889E+04 -0.37210E-03 -0.23234E-03 21560 0.776E-02 0.144E-01
DAV: 16 -0.160936784489E+04 -0.52599E-03 -0.36774E-04 25200 0.541E-02 0.168E-01
DAV: 17 -0.160936506404E+04 0.27808E-02 -0.74228E-03 28296 0.287E-01 0.134E-01
DAV: 18 -0.160936673815E+04 -0.16741E-02 -0.16105E-02 26624 0.330E-01 0.512E-01
DAV: 19 -0.160936444017E+04 0.22980E-02 -0.90606E-03 23240 0.227E-01 0.128E-01
DAV: 20 -0.160936392307E+04 0.51710E-03 -0.67967E-04 20848 0.758E-02 0.622E-02
DAV: 21 -0.160936401085E+04 -0.87775E-04 -0.21129E-04 22032 0.260E-02 0.669E-02
DAV: 22 -0.160936409636E+04 -0.85517E-04 -0.10610E-04 20384 0.189E-02 0.708E-02
DAV: 23 -0.160936419061E+04 -0.94249E-04 -0.26617E-05 15920 0.125E-02 0.786E-02
DAV: 24 -0.160936398870E+04 0.20191E-03 -0.55318E-05 19576 0.252E-02 0.571E-02
DAV: 25 -0.160936392895E+04 0.59751E-04 -0.62004E-05 19872 0.143E-02 0.414E-02
DAV: 26 -0.160936388981E+04 0.39146E-04 -0.20280E-05 15032 0.123E-02 0.265E-02
DAV: 27 -0.160936388959E+04 0.21458E-06 -0.12589E-05 12464 0.476E-03
79 F= -.16093639E+04 E0= -.16093731E+04 d E =-.673725E+00
curvature: -4.37 expect dE=-0.152E+02 dE for cont linesearch -0.666E-02
trial: gam= 0.68466 g(F)= 0.345E+01 g(S)= 0.335E-01 ort =-0.298E+00 (trialstep = 0.190E+00)
search vector abs. value= 0.303E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160948474353E+04 -0.12085E+00 -0.18714E+02 18816 0.198E+01 0.294E+00
DAV: 2 -0.160991899730E+04 -0.43425E+00 -0.44994E+00 21512 0.283E+00 0.313E+00
DAV: 3 -0.160990766548E+04 0.11332E-01 -0.25173E-01 22760 0.854E-01 0.164E+00
DAV: 4 -0.160985713931E+04 0.50526E-01 -0.52410E-02 21312 0.410E-01 0.123E+00
DAV: 5 -0.160985918585E+04 -0.20465E-02 -0.74339E-02 23632 0.597E-01 0.197E+00
DAV: 6 -0.160983961576E+04 0.19570E-01 -0.14010E-01 21768 0.277E-01 0.104E+00
DAV: 7 -0.160983204139E+04 0.75744E-02 -0.28341E-02 23464 0.199E-01 0.219E-01
DAV: 8 -0.160983301748E+04 -0.97609E-03 -0.58472E-03 20416 0.121E-01 0.161E-01
DAV: 9 -0.160983294421E+04 0.73272E-04 -0.11211E-03 22216 0.490E-02 0.789E-02
DAV: 10 -0.160983294385E+04 0.35498E-06 -0.21028E-04 21488 0.356E-02 0.685E-02
DAV: 11 -0.160983290003E+04 0.43826E-04 -0.13421E-04 21624 0.196E-02 0.152E-02
DAV: 12 -0.160983290095E+04 -0.92317E-06 -0.19913E-05 13696 0.926E-03
80 F= -.16098329E+04 E0= -.16098457E+04 d E =-.469011E+00
trial-energy change: -0.469011 1 .order -0.460277 -0.621710 -0.298844
step: 0.3266(harm= 0.3649) dis= 0.05109 next Energy= -1609.944280 (dE=-0.580E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.160975867421E+04 0.74226E-01 -0.98061E+01 18816 0.144E+01 0.213E+00
DAV: 2 -0.160997889227E+04 -0.22022E+00 -0.23475E+00 21528 0.204E+00 0.184E+00
DAV: 3 -0.160998234447E+04 -0.34522E-02 -0.10392E-01 22848 0.597E-01 0.131E+00
DAV: 4 -0.160994891688E+04 0.33428E-01 -0.24636E-02 21968 0.314E-01 0.795E-01
DAV: 5 -0.160994998375E+04 -0.10669E-02 -0.43923E-02 22128 0.388E-01 0.102E+00
DAV: 6 -0.160994337903E+04 0.66047E-02 -0.36049E-02 21920 0.209E-01 0.484E-01
DAV: 7 -0.160994154148E+04 0.18375E-02 -0.51241E-03 22112 0.114E-01 0.196E-01
DAV: 8 -0.160994141041E+04 0.13107E-03 -0.20182E-03 21248 0.796E-02 0.927E-02
DAV: 9 -0.160994140127E+04 0.91363E-05 -0.63822E-04 21848 0.355E-02 0.515E-02
DAV: 10 -0.160994143743E+04 -0.36161E-04 -0.13000E-04 21440 0.250E-02 0.772E-02
DAV: 11 -0.160994136727E+04 0.70159E-04 -0.91901E-05 21928 0.184E-02 0.105E-02
DAV: 12 -0.160994137213E+04 -0.48584E-05 -0.18766E-05 13456 0.730E-03
81 F= -.16099414E+04 E0= -.16099566E+04 d E =-.577483E+00
curvature: -1.61 expect dE=-0.407E+01 dE for cont linesearch -0.195E-03
trial: gam= 0.33615 g(F)= 0.252E+01 g(S)= 0.142E-01 ort =-0.606E-01 (trialstep = 0.217E+00)
search vector abs. value= 0.592E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.161028049125E+04 -0.33912E+00 -0.50551E+01 18816 0.103E+01 0.171E+00
DAV: 2 -0.161039101897E+04 -0.11053E+00 -0.12031E+00 21624 0.148E+00 0.161E+00
DAV: 3 -0.161038859018E+04 0.24288E-02 -0.14303E-01 22752 0.475E-01 0.107E+00
DAV: 4 -0.161036664415E+04 0.21946E-01 -0.20516E-02 21888 0.259E-01 0.632E-01
DAV: 5 -0.161036770009E+04 -0.10559E-02 -0.27123E-02 22296 0.327E-01 0.850E-01
DAV: 6 -0.161036188969E+04 0.58104E-02 -0.17952E-02 22416 0.175E-01 0.210E-01
DAV: 7 -0.161036186846E+04 0.21224E-04 -0.36434E-03 21504 0.684E-02 0.124E-01
DAV: 8 -0.161036161746E+04 0.25100E-03 -0.73515E-04 21672 0.560E-02 0.658E-02
DAV: 9 -0.161036146649E+04 0.15097E-03 -0.30708E-04 23608 0.349E-02 0.619E-02
DAV: 10 -0.161036147468E+04 -0.81892E-05 -0.76737E-05 20256 0.112E-02
82 F= -.16103615E+04 E0= -.16103759E+04 d E =-.420103E+00
trial-energy change: -0.420103 1 .order -0.417737 -0.544849 -0.290624
step: 0.4397(harm= 0.4649) dis= 0.04072 next Energy= -1610.513267 (dE=-0.572E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.161042945536E+04 -0.67989E-01 -0.53375E+01 18816 0.106E+01 0.177E+00
DAV: 2 -0.161054057144E+04 -0.11112E+00 -0.12689E+00 21624 0.152E+00 0.147E+00
DAV: 3 -0.161053953352E+04 0.10379E-02 -0.16063E-01 22792 0.475E-01 0.102E+00
DAV: 4 -0.161051909417E+04 0.20439E-01 -0.56002E-02 21920 0.275E-01 0.657E-01
DAV: 5 -0.161051422747E+04 0.48667E-02 -0.20649E-02 22768 0.263E-01 0.421E-01
DAV: 6 -0.161051380155E+04 0.42592E-03 -0.12717E-02 22040 0.167E-01 0.394E-01
DAV: 7 -0.161051220345E+04 0.15981E-02 -0.33153E-03 23536 0.113E-01 0.135E-01
DAV: 8 -0.161051209248E+04 0.11097E-03 -0.13598E-03 21328 0.642E-02 0.543E-02
DAV: 9 -0.161051206675E+04 0.25733E-04 -0.20524E-04 21576 0.293E-02 0.516E-02
DAV: 10 -0.161051201945E+04 0.47300E-04 -0.11591E-04 21752 0.299E-02 0.295E-02
DAV: 11 -0.161051200727E+04 0.12183E-04 -0.62043E-05 21104 0.153E-02 0.130E-02
DAV: 12 -0.161051200423E+04 0.30367E-05 -0.13242E-05 12568 0.768E-03
83 F= -.16105120E+04 E0= -.16105235E+04 d E =-.570632E+00
curvature: -0.54 expect dE=-0.237E+01 dE for cont linesearch -0.784E-05
trial: gam= 1.66552 g(F)= 0.430E+01 g(S)= 0.782E-01 ort = 0.925E-02 (trialstep = 0.743E-01)
search vector abs. value= 0.208E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.161076125239E+04 -0.24925E+00 -0.22093E+01 18816 0.681E+00 0.112E+00
DAV: 2 -0.161080142957E+04 -0.40177E-01 -0.49681E-01 21688 0.945E-01 0.747E-01
DAV: 3 -0.161080268505E+04 -0.12555E-02 -0.31757E-02 22480 0.282E-01 0.653E-01
DAV: 4 -0.161079396600E+04 0.87190E-02 -0.11254E-02 22392 0.166E-01 0.310E-01
DAV: 5 -0.161079391577E+04 0.50233E-04 -0.71022E-03 21744 0.155E-01 0.302E-01
DAV: 6 -0.161079296982E+04 0.94595E-03 -0.25397E-03 21752 0.823E-02 0.830E-02
DAV: 7 -0.161079299452E+04 -0.24701E-04 -0.60370E-04 21272 0.381E-02 0.517E-02
DAV: 8 -0.161079298327E+04 0.11245E-04 -0.13167E-04 21520 0.198E-02 0.245E-02
DAV: 9 -0.161079297826E+04 0.50098E-05 -0.15104E-05 12336 0.900E-03
84 F= -.16107930E+04 E0= -.16108062E+04 d E =-.280974E+00
trial-energy change: -0.280974 1 .order -0.280929 -0.326477 -0.235382
step: 0.2663(harm= 0.2663) dis= 0.04070 next Energy= -1611.097034 (dE=-0.585E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.161088837644E+04 -0.95393E-01 -0.14746E+02 18816 0.176E+01 0.290E+00
DAV: 2 -0.161115296130E+04 -0.26458E+00 -0.33192E+00 21680 0.243E+00 0.171E+00
DAV: 3 -0.161113665814E+04 0.16303E-01 -0.14170E-01 22216 0.671E-01 0.106E+00
DAV: 4 -0.161111716515E+04 0.19493E-01 -0.48206E-02 21584 0.352E-01 0.800E-01
DAV: 5 -0.161112593991E+04 -0.87748E-02 -0.45373E-02 27176 0.487E-01 0.178E+00
DAV: 6 -0.161110300784E+04 0.22932E-01 -0.37078E-02 24384 0.423E-01 0.478E-01
DAV: 7 -0.161110195197E+04 0.10559E-02 -0.11519E-02 21424 0.153E-01 0.451E-01
DAV: 8 -0.161109990413E+04 0.20478E-02 -0.42159E-03 29000 0.189E-01 0.519E-01
DAV: 9 -0.161109414221E+04 0.57619E-02 -0.34881E-03 23072 0.130E-01 0.294E-01
DAV: 10 -0.161109200185E+04 0.21404E-02 -0.18329E-03 22560 0.117E-01 0.117E-01
DAV: 11 -0.161109188464E+04 0.11720E-03 -0.10687E-03 21808 0.712E-02 0.880E-02
DAV: 12 -0.161109186289E+04 0.21755E-04 -0.23164E-04 21448 0.295E-02 0.796E-02
DAV: 13 -0.161109184829E+04 0.14598E-04 -0.56457E-05 20168 0.171E-02 0.776E-02
DAV: 14 -0.161109176034E+04 0.87954E-04 -0.69874E-05 19528 0.221E-02 0.162E-02
DAV: 15 -0.161109176649E+04 -0.61532E-05 -0.55328E-05 19928 0.124E-02
85 F= -.16110918E+04 E0= -.16111037E+04 d E =-.579762E+00
curvature: -0.63 expect dE=-0.170E+01 dE for cont linesearch -0.125E-03
trial: gam= 0.56136 g(F)= 0.263E+01 g(S)= 0.553E-01 ort = 0.643E-01 (trialstep = 0.113E+00)
search vector abs. value= 0.932E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.161132661127E+04 -0.23485E+00 -0.23365E+01 18816 0.703E+00 0.126E+00
DAV: 2 -0.161136420657E+04 -0.37595E-01 -0.54864E-01 21648 0.993E-01 0.581E-01
DAV: 3 -0.161136088839E+04 0.33182E-02 -0.18809E-02 22080 0.222E-01 0.419E-01
DAV: 4 -0.161136001962E+04 0.86876E-03 -0.58072E-03 22152 0.144E-01 0.426E-01
DAV: 5 -0.161135837280E+04 0.16468E-02 -0.43800E-03 22248 0.129E-01 0.246E-01
DAV: 6 -0.161135780060E+04 0.57220E-03 -0.17547E-03 22392 0.762E-02 0.115E-01
DAV: 7 -0.161135763714E+04 0.16346E-03 -0.48237E-04 21528 0.444E-02 0.469E-02
DAV: 8 -0.161135763253E+04 0.46158E-05 -0.26920E-04 21512 0.274E-02 0.306E-02
DAV: 9 -0.161135762205E+04 0.10478E-04 -0.25236E-05 14296 0.118E-02 0.173E-02
DAV: 10 -0.161135761559E+04 0.64578E-05 -0.29858E-05 16248 0.108E-02
86 F= -.16113576E+04 E0= -.16113693E+04 d E =-.265849E+00
trial-energy change: -0.265849 1 .order -0.265714 -0.306815 -0.224612
step: 0.4207(harm= 0.4207) dis= 0.04049 next Energy= -1611.664344 (dE=-0.573E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.161142406410E+04 -0.66442E-01 -0.17448E+02 18816 0.192E+01 0.339E+00
DAV: 2 -0.161171118048E+04 -0.28712E+00 -0.40818E+00 21640 0.272E+00 0.161E+00
DAV: 3 -0.161168466681E+04 0.26514E-01 -0.14325E-01 22032 0.611E-01 0.106E+00
DAV: 4 -0.161167537723E+04 0.92896E-02 -0.44006E-02 21944 0.387E-01 0.112E+00
DAV: 5 -0.161166807439E+04 0.73028E-02 -0.30314E-02 22192 0.343E-01 0.598E-01
DAV: 6 -0.161166322824E+04 0.48462E-02 -0.10557E-02 21768 0.196E-01 0.343E-01
DAV: 7 -0.161166138909E+04 0.18391E-02 -0.37838E-03 21584 0.123E-01 0.156E-01
DAV: 8 -0.161166123995E+04 0.14914E-03 -0.16582E-03 21632 0.743E-02 0.841E-02
DAV: 9 -0.161166117590E+04 0.64048E-04 -0.25599E-04 21656 0.352E-02 0.463E-02
DAV: 10 -0.161166113412E+04 0.41782E-04 -0.13431E-04 21664 0.249E-02 0.208E-02
DAV: 11 -0.161166111884E+04 0.15284E-04 -0.28189E-05 15496 0.163E-02 0.108E-02
DAV: 12 -0.161166111261E+04 0.62244E-05 -0.24175E-05 14504 0.130E-02
87 F= -.16116611E+04 E0= -.16116733E+04 d E =-.569346E+00
curvature: -0.72 expect dE=-0.159E+01 dE for cont linesearch -0.482E-04
trial: gam= 0.81481 g(F)= 0.221E+01 g(S)= 0.133E-02 ort =-0.250E-01 (trialstep = 0.174E+00)
search vector abs. value= 0.836E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.161191320101E+04 -0.25208E+00 -0.48666E+01 18816 0.101E+01 0.168E+00
DAV: 2 -0.161199571548E+04 -0.82514E-01 -0.11249E+00 21512 0.141E+00 0.795E-01
DAV: 3 -0.161198887134E+04 0.68441E-02 -0.32646E-02 21936 0.288E-01 0.527E-01
DAV: 4 -0.161198915145E+04 -0.28011E-03 -0.10826E-02 22744 0.200E-01 0.570E-01
DAV: 5 -0.161198472168E+04 0.44298E-02 -0.71773E-03 22000 0.168E-01 0.169E-01
DAV: 6 -0.161198481917E+04 -0.97492E-04 -0.22391E-03 21264 0.776E-02 0.120E-01
DAV: 7 -0.161198472331E+04 0.95856E-04 -0.59826E-04 22160 0.412E-02 0.793E-02
DAV: 8 -0.161198468836E+04 0.34949E-04 -0.20827E-04 21704 0.250E-02 0.376E-02
DAV: 9 -0.161198468097E+04 0.73942E-05 -0.38878E-05 18080 0.126E-02
88 F= -.16119847E+04 E0= -.16119966E+04 d E =-.323568E+00
trial-energy change: -0.323568 1 .order -0.323056 -0.381709 -0.264404
step: 0.5672(harm= 0.5672) dis= 0.05488 next Energy= -1612.282150 (dE=-0.621E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.161190995605E+04 0.74732E-01 -0.24718E+02 18816 0.228E+01 0.374E+00
DAV: 2 -0.161234262466E+04 -0.43267E+00 -0.57331E+00 21584 0.319E+00 0.181E+00
DAV: 3 -0.161230506185E+04 0.37563E-01 -0.16912E-01 21880 0.645E-01 0.112E+00
DAV: 4 -0.161229934847E+04 0.57134E-02 -0.60614E-02 21928 0.455E-01 0.911E-01
DAV: 5 -0.161228716432E+04 0.12184E-01 -0.24861E-02 21880 0.311E-01 0.381E-01
DAV: 6 -0.161228643950E+04 0.72482E-03 -0.76458E-03 21120 0.159E-01 0.229E-01
DAV: 7 -0.161228637083E+04 0.68666E-04 -0.32930E-03 22040 0.967E-02 0.191E-01
DAV: 8 -0.161228610032E+04 0.27051E-03 -0.84736E-04 21624 0.476E-02 0.805E-02
DAV: 9 -0.161228606386E+04 0.36462E-04 -0.17355E-04 21496 0.277E-02 0.389E-02
DAV: 10 -0.161228605584E+04 0.80182E-05 -0.13205E-04 21768 0.194E-02 0.175E-02
DAV: 11 -0.161228605197E+04 0.38690E-05 -0.15945E-05 11944 0.852E-03
89 F= -.16122861E+04 E0= -.16122990E+04 d E =-.624939E+00
curvature: -1.08 expect dE=-0.263E+01 dE for cont linesearch -0.116E-04
trial: gam= 1.03411 g(F)= 0.238E+01 g(S)= 0.461E-01 ort = 0.948E-02 (trialstep = 0.186E+00)
search vector abs. value= 0.114E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.161250547478E+04 -0.21942E+00 -0.75303E+01 18816 0.125E+01 0.187E+00
DAV: 2 -0.161264264065E+04 -0.13717E+00 -0.16947E+00 21576 0.173E+00 0.964E-01
DAV: 3 -0.161263302053E+04 0.96201E-02 -0.47152E-02 21960 0.337E-01 0.715E-01
DAV: 4 -0.161263436083E+04 -0.13403E-02 -0.15523E-02 23320 0.243E-01 0.695E-01
DAV: 5 -0.161262637856E+04 0.79823E-02 -0.14555E-02 21848 0.224E-01 0.236E-01
DAV: 6 -0.161262644222E+04 -0.63661E-04 -0.45756E-03 21720 0.114E-01 0.185E-01