running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
vasp.6.3.2 27Jun22 (build Jan 12 2023 12:37:59) gamma-only
MD_VERSION_INFO: Compiled 2023-01-12T12:05:38-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/18368/x86_64/src/src/build/gam from svn 18368
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C Ru
POSCAR found : 2 types and 232 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.898697175549E+04 0.89870E+04 -0.39324E+05 1456 0.106E+03
DAV: 2 -0.546429118886E+03 -0.95334E+04 -0.91309E+04 1816 0.278E+02
DAV: 3 -0.212936435310E+04 -0.15829E+04 -0.15418E+04 1512 0.124E+02
DAV: 4 -0.220468192966E+04 -0.75318E+02 -0.73185E+02 1544 0.312E+01
DAV: 5 -0.220770643499E+04 -0.30245E+01 -0.29577E+01 1704 0.518E+00 0.112E+02
DAV: 6 -0.243617919750E+04 -0.22847E+03 -0.37387E+02 1672 0.600E+01 0.164E+02
DAV: 7 -0.209250184195E+04 0.34368E+03 -0.25014E+02 1680 0.648E+01 0.684E+01
DAV: 8 -0.229113826076E+04 -0.19864E+03 -0.39468E+02 1432 0.716E+01 0.256E+02
DAV: 9 -0.229302540198E+04 -0.18871E+01 -0.20419E+02 1480 0.168E+01 0.209E+02
DAV: 10 -0.204761143682E+04 0.24541E+03 -0.15267E+02 1616 0.509E+01 0.443E+01
DAV: 11 -0.204302666242E+04 0.45848E+01 -0.99133E+01 1416 0.226E+01 0.342E+01
DAV: 12 -0.203893149745E+04 0.40952E+01 -0.40278E+01 1400 0.153E+01 0.280E+01
DAV: 13 -0.203274123915E+04 0.61903E+01 -0.19514E+01 1448 0.100E+01 0.214E+01
DAV: 14 -0.203117638480E+04 0.15649E+01 -0.90394E+00 1424 0.593E+00 0.194E+01
DAV: 15 -0.203023210789E+04 0.94428E+00 -0.67734E+00 1424 0.495E+00 0.164E+01
DAV: 16 -0.203011866997E+04 0.11344E+00 -0.43477E+00 1416 0.395E+00 0.151E+01
DAV: 17 -0.202986430485E+04 0.25437E+00 -0.39791E+00 1416 0.348E+00 0.132E+01
DAV: 18 -0.202942944226E+04 0.43486E+00 -0.28042E+00 1416 0.294E+00 0.115E+01
DAV: 19 -0.202853435157E+04 0.89509E+00 -0.14166E+00 1424 0.216E+00 0.848E+00
DAV: 20 -0.202831543103E+04 0.21892E+00 -0.67930E-01 1512 0.182E+00 0.731E+00
DAV: 21 -0.202807344434E+04 0.24199E+00 -0.40196E-01 1432 0.138E+00 0.537E+00
DAV: 22 -0.202799503254E+04 0.78412E-01 -0.17760E-01 1432 0.923E-01 0.452E+00
DAV: 23 -0.202794579919E+04 0.49233E-01 -0.15201E-01 1432 0.833E-01 0.393E+00
DAV: 24 -0.202786806470E+04 0.77734E-01 -0.10810E-01 1448 0.697E-01 0.310E+00
DAV: 25 -0.202782834820E+04 0.39716E-01 -0.61047E-02 1760 0.609E-01 0.242E+00
DAV: 26 -0.202780061634E+04 0.27732E-01 -0.59775E-02 1544 0.572E-01 0.166E+00
DAV: 27 -0.202779723810E+04 0.33782E-02 -0.51786E-02 1512 0.473E-01 0.105E+00
DAV: 28 -0.202779738353E+04 -0.14543E-03 -0.20446E-02 1496 0.383E-01 0.646E-01
DAV: 29 -0.202780248102E+04 -0.50975E-02 -0.16539E-02 1440 0.234E-01 0.551E-01
DAV: 30 -0.202780887449E+04 -0.63935E-02 -0.41267E-03 1472 0.137E-01 0.478E-01
DAV: 31 -0.202782005628E+04 -0.11182E-01 -0.20932E-03 1376 0.118E-01 0.399E-01
DAV: 32 -0.202782669201E+04 -0.66357E-02 -0.19916E-03 1496 0.102E-01 0.419E-01
DAV: 33 -0.202783132116E+04 -0.46292E-02 -0.10642E-03 1432 0.582E-02 0.358E-01
DAV: 34 -0.202783320856E+04 -0.18874E-02 -0.23544E-04 1296 0.348E-02 0.317E-01
DAV: 35 -0.202784026622E+04 -0.70577E-02 -0.32032E-04 1344 0.335E-02 0.228E-01
DAV: 36 -0.202784470451E+04 -0.44383E-02 -0.34213E-04 1392 0.329E-02 0.169E-01
DAV: 37 -0.202784677127E+04 -0.20668E-02 -0.14660E-04 1232 0.296E-02 0.115E-01
DAV: 38 -0.202784781933E+04 -0.10481E-02 -0.87534E-05 1248 0.161E-02 0.928E-02
DAV: 39 -0.202784859264E+04 -0.77330E-03 -0.48670E-05 1152 0.145E-02 0.764E-02
DAV: 40 -0.202784936348E+04 -0.77085E-03 -0.65003E-05 1248 0.155E-02 0.455E-02
DAV: 41 -0.202784966440E+04 -0.30091E-03 -0.20803E-05 976 0.805E-03 0.356E-02
DAV: 42 -0.202784984749E+04 -0.18309E-03 -0.76168E-06 872 0.499E-03 0.264E-02
DAV: 43 -0.202785002134E+04 -0.17386E-03 -0.45048E-06 864 0.306E-03 0.217E-02
DAV: 44 -0.202785022584E+04 -0.20450E-03 -0.54577E-06 872 0.311E-03 0.164E-02
DAV: 45 -0.202785044047E+04 -0.21463E-03 -0.64861E-06 912 0.277E-03 0.100E-02
DAV: 46 -0.202785050836E+04 -0.67881E-04 -0.19805E-06 856 0.250E-03 0.698E-03
DAV: 47 -0.202785054265E+04 -0.34297E-04 -0.14492E-06 808 0.179E-03 0.684E-03
DAV: 48 -0.202785058851E+04 -0.45860E-04 -0.13447E-06 856 0.148E-03 0.484E-03
DAV: 49 -0.202785062552E+04 -0.37007E-04 -0.13190E-06 848 0.135E-03 0.319E-03
DAV: 50 -0.202785063918E+04 -0.13660E-04 -0.71545E-07 808 0.928E-04 0.184E-03
DAV: 51 -0.202785064356E+04 -0.43859E-05 -0.48638E-07 816 0.788E-04
1 F= -.20278506E+04 E0= -.20278392E+04 d E =-.202785E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.116E+03 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.116E+03
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.190078487138E+04 0.12707E+03 -0.12996E+04 1368 0.128E+02 0.692E+01
DAV: 2 -0.252736563366E+04 -0.62658E+03 -0.37752E+03 1896 0.743E+01 0.243E+02
DAV: 3 -0.217881305159E+04 0.34855E+03 -0.11097E+03 1624 0.515E+01 0.781E+01
DAV: 4 -0.206175513001E+04 0.11706E+03 -0.28797E+02 1576 0.375E+01 0.483E+01
DAV: 5 -0.207147038933E+04 -0.97153E+01 -0.10437E+02 1448 0.199E+01 0.606E+01
DAV: 6 -0.206176358448E+04 0.97068E+01 -0.22398E+01 1456 0.734E+00 0.493E+01
DAV: 7 -0.206500724384E+04 -0.32437E+01 -0.14843E+01 1432 0.703E+00 0.490E+01
DAV: 8 -0.205596456817E+04 0.90427E+01 -0.15530E+01 1496 0.874E+00 0.360E+01
DAV: 9 -0.205346579232E+04 0.24988E+01 -0.19406E+01 1464 0.960E+00 0.300E+01
DAV: 10 -0.205152962635E+04 0.19362E+01 -0.11171E+01 1464 0.671E+00 0.279E+01
DAV: 11 -0.204883985868E+04 0.26898E+01 -0.59812E+00 1448 0.477E+00 0.234E+01
DAV: 12 -0.204804482913E+04 0.79503E+00 -0.27713E+00 1416 0.225E+00 0.215E+01
DAV: 13 -0.204760490932E+04 0.43992E+00 -0.10113E+00 1376 0.180E+00 0.183E+01
DAV: 14 -0.204729489194E+04 0.31002E+00 -0.12568E+00 1408 0.219E+00 0.171E+01
DAV: 15 -0.204688053559E+04 0.41436E+00 -0.15034E+00 1440 0.216E+00 0.147E+01
DAV: 16 -0.204641653377E+04 0.46400E+00 -0.66280E-01 1432 0.153E+00 0.115E+01
DAV: 17 -0.204620128174E+04 0.21525E+00 -0.54295E-01 1400 0.115E+00 0.963E+00
DAV: 18 -0.204608753383E+04 0.11375E+00 -0.28578E-01 1400 0.805E-01 0.818E+00
DAV: 19 -0.204604134894E+04 0.46185E-01 -0.42890E-01 1448 0.114E+00 0.722E+00
DAV: 20 -0.204587111149E+04 0.17024E+00 -0.20833E-01 1432 0.839E-01 0.546E+00
DAV: 21 -0.204582781876E+04 0.43293E-01 -0.10630E-01 1416 0.581E-01 0.437E+00
DAV: 22 -0.204578084352E+04 0.46975E-01 -0.41707E-02 1456 0.392E-01 0.303E+00
DAV: 23 -0.204576684248E+04 0.14001E-01 -0.52518E-02 1456 0.436E-01 0.217E+00
DAV: 24 -0.204575272027E+04 0.14122E-01 -0.38520E-02 1416 0.379E-01 0.179E+00
DAV: 25 -0.204574484781E+04 0.78725E-02 -0.13086E-02 1408 0.203E-01 0.150E+00
DAV: 26 -0.204573991490E+04 0.49329E-02 -0.67232E-03 1392 0.150E-01 0.111E+00
DAV: 27 -0.204573759378E+04 0.23211E-02 -0.45273E-03 1408 0.123E-01 0.839E-01
DAV: 28 -0.204573547429E+04 0.21195E-02 -0.26794E-03 1448 0.986E-02 0.497E-01
DAV: 29 -0.204573501701E+04 0.45727E-03 -0.13565E-03 1472 0.713E-02 0.315E-01
DAV: 30 -0.204573540550E+04 -0.38848E-03 -0.14196E-03 1424 0.694E-02 0.348E-01
DAV: 31 -0.204573517349E+04 0.23201E-03 -0.58812E-04 1328 0.523E-02 0.224E-01
DAV: 32 -0.204573510354E+04 0.69948E-04 -0.34406E-04 1312 0.343E-02 0.148E-01
DAV: 33 -0.204573508379E+04 0.19746E-04 -0.21792E-04 1192 0.282E-02 0.483E-02
DAV: 34 -0.204573523465E+04 -0.15086E-03 -0.78004E-05 1200 0.137E-02 0.485E-02
DAV: 35 -0.204573528345E+04 -0.48792E-04 -0.22341E-05 992 0.921E-03 0.398E-02
DAV: 36 -0.204573545127E+04 -0.16782E-03 -0.12615E-05 920 0.562E-03 0.225E-02
DAV: 37 -0.204573550502E+04 -0.53750E-04 -0.88148E-06 896 0.532E-03 0.253E-02
DAV: 38 -0.204573557305E+04 -0.68030E-04 -0.48853E-06 888 0.335E-03 0.274E-02
DAV: 39 -0.204573561692E+04 -0.43878E-04 -0.30808E-06 824 0.342E-03 0.126E-02
DAV: 40 -0.204573569205E+04 -0.75127E-04 -0.45367E-06 904 0.264E-03 0.499E-03
DAV: 41 -0.204573575462E+04 -0.62566E-04 -0.33582E-06 920 0.185E-03 0.483E-03
DAV: 42 -0.204573577406E+04 -0.19447E-04 -0.97266E-07 816 0.137E-03 0.385E-03
DAV: 43 -0.204573579373E+04 -0.19669E-04 -0.75170E-07 848 0.100E-03 0.436E-03
DAV: 44 -0.204573581342E+04 -0.19685E-04 -0.90742E-07 840 0.105E-03 0.646E-03
DAV: 45 -0.204573582591E+04 -0.12491E-04 -0.87022E-07 848 0.894E-04 0.423E-03
DAV: 46 -0.204573583230E+04 -0.63880E-05 -0.47230E-07 808 0.622E-04
2 F= -.20457358E+04 E0= -.20457336E+04 d E =-.178852E+02
trial-energy change: -17.885189 1 .order -40.067814 -116.367128 36.231500
step: 0.5464(harm= 0.7626) dis= 0.44531 next Energy= -2056.023465 (dE=-0.282E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204613095086E+04 -0.39512E+00 -0.45277E+03 1296 0.567E+01 0.190E+01
DAV: 2 -0.207807808878E+04 -0.31947E+02 -0.15773E+02 1376 0.177E+01 0.474E+01
DAV: 3 -0.206065118608E+04 0.17427E+02 -0.35990E+01 1368 0.133E+01 0.207E+01
DAV: 4 -0.205858000720E+04 0.20712E+01 -0.13380E+01 1376 0.721E+00 0.180E+01
DAV: 5 -0.205851133124E+04 0.68676E-01 -0.11403E+01 1408 0.554E+00 0.155E+01
DAV: 6 -0.205908944862E+04 -0.57812E+00 -0.83867E+00 1464 0.601E+00 0.182E+01
DAV: 7 -0.205920177975E+04 -0.11233E+00 -0.11510E+01 1456 0.537E+00 0.156E+01
DAV: 8 -0.205704165392E+04 0.21601E+01 -0.55042E+00 1464 0.464E+00 0.891E+00
DAV: 9 -0.205671696764E+04 0.32469E+00 -0.33271E+00 1464 0.327E+00 0.734E+00
DAV: 10 -0.205624527003E+04 0.47170E+00 -0.13870E+00 1432 0.202E+00 0.469E+00
DAV: 11 -0.205607301385E+04 0.17226E+00 -0.25802E-01 1416 0.822E-01 0.258E+00
DAV: 12 -0.205605557553E+04 0.17438E-01 -0.67061E-02 1400 0.406E-01 0.236E+00
DAV: 13 -0.205605310737E+04 0.24682E-02 -0.64324E-02 1416 0.504E-01 0.217E+00
DAV: 14 -0.205606913615E+04 -0.16029E-01 -0.15259E-01 1432 0.715E-01 0.231E+00
DAV: 15 -0.205601771686E+04 0.51419E-01 -0.98804E-02 1416 0.583E-01 0.976E-01
DAV: 16 -0.205601417221E+04 0.35446E-02 -0.21883E-02 1400 0.313E-01 0.774E-01
DAV: 17 -0.205601259009E+04 0.15821E-02 -0.12845E-02 1416 0.192E-01 0.602E-01
DAV: 18 -0.205601096951E+04 0.16206E-02 -0.54187E-03 1416 0.144E-01 0.403E-01
DAV: 19 -0.205601080723E+04 0.16228E-03 -0.26038E-03 1424 0.106E-01 0.329E-01
DAV: 20 -0.205601063621E+04 0.17103E-03 -0.16137E-03 1416 0.786E-02 0.264E-01
DAV: 21 -0.205601039244E+04 0.24376E-03 -0.58600E-04 1312 0.484E-02 0.197E-01
DAV: 22 -0.205601037815E+04 0.14291E-04 -0.16311E-04 1176 0.219E-02 0.166E-01
DAV: 23 -0.205601042916E+04 -0.51005E-04 -0.13619E-04 1144 0.185E-02 0.127E-01
DAV: 24 -0.205601046438E+04 -0.35225E-04 -0.75697E-05 1096 0.144E-02 0.988E-02
DAV: 25 -0.205601052813E+04 -0.63750E-04 -0.41457E-05 1096 0.100E-02 0.783E-02
DAV: 26 -0.205601058653E+04 -0.58394E-04 -0.21762E-05 984 0.794E-03 0.582E-02
DAV: 27 -0.205601064327E+04 -0.56743E-04 -0.11871E-05 960 0.613E-03 0.422E-02
DAV: 28 -0.205601069902E+04 -0.55751E-04 -0.10506E-05 968 0.479E-03 0.213E-02
DAV: 29 -0.205601073660E+04 -0.37579E-04 -0.45422E-06 920 0.316E-03 0.128E-02
DAV: 30 -0.205601077805E+04 -0.41453E-04 -0.42916E-06 944 0.264E-03 0.481E-03
DAV: 31 -0.205601079641E+04 -0.18360E-04 -0.11951E-06 840 0.172E-03 0.315E-03
DAV: 32 -0.205601082425E+04 -0.27836E-04 -0.15099E-06 888 0.131E-03 0.303E-03
DAV: 33 -0.205601083719E+04 -0.12943E-04 -0.72090E-07 824 0.105E-03 0.372E-03
DAV: 34 -0.205601085826E+04 -0.21064E-04 -0.10957E-06 888 0.849E-04 0.420E-03
DAV: 35 -0.205601086352E+04 -0.52618E-05 -0.36221E-07 752 0.609E-04
3 F= -.20560109E+04 E0= -.20559968E+04 d E =-.281602E+02
curvature: -0.07 expect dE=-0.137E+01 dE for cont linesearch -0.156E-02
trial: gam= 0.19536 g(F)= 0.211E+02 g(S)= 0.000E+00 ort =-0.167E+01 (trialstep = 0.909E+00)
search vector abs. value= 0.249E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204635504652E+04 0.96558E+01 -0.36069E+03 1280 0.553E+01 0.170E+01
DAV: 2 -0.208854398083E+04 -0.42189E+02 -0.19488E+02 1480 0.178E+01 0.450E+01
DAV: 3 -0.206483739951E+04 0.23707E+02 -0.48277E+01 1424 0.162E+01 0.230E+01
DAV: 4 -0.206036122388E+04 0.44762E+01 -0.10907E+01 1440 0.491E+00 0.142E+01
DAV: 5 -0.206074440437E+04 -0.38318E+00 -0.21103E+00 1448 0.224E+00 0.148E+01
DAV: 6 -0.206139933518E+04 -0.65493E+00 -0.27064E+00 1432 0.294E+00 0.152E+01
DAV: 7 -0.206261001921E+04 -0.12107E+01 -0.48119E+00 1488 0.436E+00 0.168E+01
DAV: 8 -0.206034220114E+04 0.22678E+01 -0.36428E+00 1432 0.371E+00 0.923E+00
DAV: 9 -0.205963789146E+04 0.70431E+00 -0.16348E+00 1376 0.201E+00 0.513E+00
DAV: 10 -0.205959804798E+04 0.39843E-01 -0.36533E-01 1408 0.113E+00 0.437E+00
DAV: 11 -0.205960163286E+04 -0.35849E-02 -0.23713E-01 1408 0.821E-01 0.417E+00
DAV: 12 -0.205958661643E+04 0.15016E-01 -0.21631E-01 1424 0.707E-01 0.383E+00
DAV: 13 -0.205957811104E+04 0.85054E-02 -0.26203E-01 1432 0.727E-01 0.354E+00
DAV: 14 -0.205953895217E+04 0.39159E-01 -0.12085E-01 1408 0.512E-01 0.259E+00
DAV: 15 -0.205950890447E+04 0.30048E-01 -0.44050E-02 1400 0.383E-01 0.169E+00
DAV: 16 -0.205949981384E+04 0.90906E-02 -0.17715E-02 1400 0.218E-01 0.130E+00
DAV: 17 -0.205949753465E+04 0.22792E-02 -0.77999E-03 1384 0.146E-01 0.111E+00
DAV: 18 -0.205949545349E+04 0.20812E-02 -0.10933E-02 1400 0.161E-01 0.950E-01
DAV: 19 -0.205949395823E+04 0.14953E-02 -0.91668E-03 1408 0.158E-01 0.848E-01
DAV: 20 -0.205949103789E+04 0.29203E-02 -0.46374E-03 1408 0.104E-01 0.577E-01
DAV: 21 -0.205948970118E+04 0.13367E-02 -0.21490E-03 1392 0.772E-02 0.285E-01
DAV: 22 -0.205948934572E+04 0.35546E-03 -0.95515E-04 1360 0.530E-02 0.148E-01
DAV: 23 -0.205948938903E+04 -0.43313E-04 -0.54794E-04 1248 0.388E-02 0.125E-01
DAV: 24 -0.205948939000E+04 -0.97146E-06 -0.35200E-04 1304 0.344E-02 0.109E-01
DAV: 25 -0.205948935324E+04 0.36760E-04 -0.11778E-04 1144 0.187E-02 0.555E-02
DAV: 26 -0.205948940343E+04 -0.50184E-04 -0.41933E-05 1112 0.116E-02 0.371E-02
DAV: 27 -0.205948941846E+04 -0.15038E-04 -0.21109E-05 1008 0.902E-03 0.157E-02
DAV: 28 -0.205948945108E+04 -0.32617E-04 -0.10895E-05 936 0.637E-03 0.172E-02
DAV: 29 -0.205948948106E+04 -0.29982E-04 -0.66222E-06 912 0.512E-03 0.628E-03
DAV: 30 -0.205948950089E+04 -0.19829E-04 -0.25251E-06 816 0.267E-03 0.609E-03
DAV: 31 -0.205948953152E+04 -0.30630E-04 -0.17702E-06 896 0.192E-03 0.377E-03
DAV: 32 -0.205948954960E+04 -0.18074E-04 -0.98390E-07 816 0.142E-03 0.415E-03
DAV: 33 -0.205948957483E+04 -0.25231E-04 -0.12021E-06 880 0.137E-03 0.202E-03
DAV: 34 -0.205948959268E+04 -0.17856E-04 -0.95201E-07 840 0.100E-03 0.333E-03
DAV: 35 -0.205948961512E+04 -0.22436E-04 -0.14579E-06 896 0.907E-04 0.203E-03
DAV: 36 -0.205948962432E+04 -0.92000E-05 -0.57788E-07 808 0.705E-04
4 F= -.20594896E+04 E0= -.20595022E+04 d E =-.347876E+01
trial-energy change: -3.478761 1 .order -5.688592 -18.859377 7.482194
step: 0.5407(harm= 0.6510) dis= 0.20079 next Energy= -2061.153380 (dE=-0.514E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206067723951E+04 -0.11876E+01 -0.56972E+02 1288 0.195E+01 0.557E+00
DAV: 2 -0.206381913042E+04 -0.31419E+01 -0.12697E+01 1384 0.513E+00 0.151E+01
DAV: 3 -0.206147840385E+04 0.23407E+01 -0.42703E+00 1376 0.404E+00 0.522E+00
DAV: 4 -0.206177917050E+04 -0.30077E+00 -0.24626E+00 1408 0.243E+00 0.857E+00
DAV: 5 -0.206154828054E+04 0.23089E+00 -0.24444E+00 1400 0.196E+00 0.602E+00
DAV: 6 -0.206135868998E+04 0.18959E+00 -0.14492E+00 1416 0.162E+00 0.487E+00
DAV: 7 -0.206131535888E+04 0.43331E-01 -0.12534E+00 1416 0.138E+00 0.380E+00
DAV: 8 -0.206127310338E+04 0.42255E-01 -0.52264E-01 1400 0.109E+00 0.314E+00
DAV: 9 -0.206118143526E+04 0.91668E-01 -0.24267E-01 1384 0.815E-01 0.139E+00
DAV: 10 -0.206116931748E+04 0.12118E-01 -0.70551E-02 1392 0.408E-01 0.979E-01
DAV: 11 -0.206116229826E+04 0.70192E-02 -0.23342E-02 1416 0.254E-01 0.600E-01
DAV: 12 -0.206115908320E+04 0.32151E-02 -0.98497E-03 1408 0.178E-01 0.366E-01
DAV: 13 -0.206115893087E+04 0.15234E-03 -0.42497E-03 1416 0.129E-01 0.323E-01
DAV: 14 -0.206115873846E+04 0.19240E-03 -0.35967E-03 1392 0.107E-01 0.283E-01
DAV: 15 -0.206115828052E+04 0.45795E-03 -0.18690E-03 1408 0.794E-02 0.172E-01
DAV: 16 -0.206115818742E+04 0.93100E-04 -0.94053E-04 1264 0.545E-02 0.134E-01
DAV: 17 -0.206115817025E+04 0.17172E-04 -0.51846E-04 1280 0.412E-02 0.103E-01
DAV: 18 -0.206115808117E+04 0.89071E-04 -0.19155E-04 1168 0.302E-02 0.432E-02
DAV: 19 -0.206115810158E+04 -0.20403E-04 -0.63740E-05 1112 0.144E-02 0.328E-02
DAV: 20 -0.206115812981E+04 -0.28234E-04 -0.25071E-05 1016 0.959E-03 0.191E-02
DAV: 21 -0.206115814362E+04 -0.13804E-04 -0.10461E-05 904 0.628E-03 0.122E-02
DAV: 22 -0.206115817431E+04 -0.30690E-04 -0.63235E-06 912 0.454E-03 0.127E-02
DAV: 23 -0.206115819269E+04 -0.18382E-04 -0.36196E-06 880 0.376E-03 0.551E-03
DAV: 24 -0.206115821863E+04 -0.25945E-04 -0.34398E-06 920 0.230E-03 0.604E-03
DAV: 25 -0.206115824619E+04 -0.27554E-04 -0.23376E-06 904 0.205E-03 0.291E-03
DAV: 26 -0.206115826097E+04 -0.14788E-04 -0.13365E-06 880 0.136E-03 0.332E-03
DAV: 27 -0.206115828893E+04 -0.27959E-04 -0.33257E-06 928 0.135E-03 0.295E-03
DAV: 28 -0.206115830150E+04 -0.12568E-04 -0.75157E-07 872 0.109E-03 0.188E-03
DAV: 29 -0.206115831543E+04 -0.13929E-04 -0.13374E-06 904 0.809E-04 0.199E-03
DAV: 30 -0.206115832129E+04 -0.58631E-05 -0.39894E-07 808 0.676E-04
5 F= -.20611583E+04 E0= -.20611688E+04 d E =-.514746E+01
curvature: -0.32 expect dE=-0.132E+01 dE for cont linesearch -0.135E-03
trial: gam= 0.21769 g(F)= 0.413E+01 g(S)= 0.000E+00 ort =-0.102E+00 (trialstep = 0.836E+00)
search vector abs. value= 0.527E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206143749561E+04 -0.27918E+00 -0.56940E+02 1280 0.245E+01 0.588E+00
DAV: 2 -0.206419710816E+04 -0.27596E+01 -0.13353E+01 1416 0.545E+00 0.153E+01
DAV: 3 -0.206274307983E+04 0.14540E+01 -0.81689E+00 1400 0.410E+00 0.828E+00
DAV: 4 -0.206230545868E+04 0.43762E+00 -0.21200E+00 1400 0.207E+00 0.536E+00
DAV: 5 -0.206241767118E+04 -0.11221E+00 -0.12873E+00 1400 0.183E+00 0.621E+00
DAV: 6 -0.206218473067E+04 0.23294E+00 -0.10531E+00 1400 0.180E+00 0.411E+00
DAV: 7 -0.206234738833E+04 -0.16266E+00 -0.70748E-01 1400 0.153E+00 0.554E+00
DAV: 8 -0.206209760127E+04 0.24979E+00 -0.68105E-01 1408 0.128E+00 0.271E+00
DAV: 9 -0.206203755099E+04 0.60050E-01 -0.20261E-01 1384 0.624E-01 0.119E+00
DAV: 10 -0.206205152670E+04 -0.13976E-01 -0.71971E-02 1400 0.448E-01 0.176E+00
DAV: 11 -0.206203024497E+04 0.21282E-01 -0.64800E-02 1392 0.380E-01 0.909E-01
DAV: 12 -0.206202672822E+04 0.35168E-02 -0.21632E-02 1392 0.244E-01 0.730E-01
DAV: 13 -0.206202579626E+04 0.93196E-03 -0.10666E-02 1392 0.191E-01 0.602E-01
DAV: 14 -0.206202216505E+04 0.36312E-02 -0.51800E-03 1376 0.139E-01 0.211E-01
DAV: 15 -0.206202209731E+04 0.67744E-04 -0.15601E-03 1400 0.714E-02 0.205E-01
DAV: 16 -0.206202199236E+04 0.10495E-03 -0.76639E-04 1312 0.522E-02 0.138E-01
DAV: 17 -0.206202193030E+04 0.62059E-04 -0.48212E-04 1232 0.401E-02 0.111E-01
DAV: 18 -0.206202188842E+04 0.41880E-04 -0.22435E-04 1152 0.316E-02 0.723E-02
DAV: 19 -0.206202188955E+04 -0.11233E-05 -0.15171E-04 1112 0.212E-02 0.475E-02
DAV: 20 -0.206202188038E+04 0.91664E-05 -0.52115E-05 1072 0.139E-02
6 F= -.20620219E+04 E0= -.20620311E+04 d E =-.863559E+00
trial-energy change: -0.863559 1 .order -0.909307 -3.433998 1.615384
step: 0.5582(harm= 0.5682) dis= 0.10143 next Energy= -2062.291686 (dE=-0.113E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206224274058E+04 -0.22085E+00 -0.62031E+01 1280 0.802E+00 0.181E+00
DAV: 2 -0.206243260451E+04 -0.18986E+00 -0.11272E+00 1408 0.160E+00 0.353E+00
DAV: 3 -0.206233075227E+04 0.10185E+00 -0.36374E-01 1376 0.106E+00 0.222E+00
DAV: 4 -0.206233819299E+04 -0.74407E-02 -0.19576E-01 1416 0.581E-01 0.218E+00
DAV: 5 -0.206232387909E+04 0.14314E-01 -0.18440E-01 1392 0.648E-01 0.172E+00
DAV: 6 -0.206231194956E+04 0.11930E-01 -0.14069E-01 1392 0.611E-01 0.136E+00
DAV: 7 -0.206232238608E+04 -0.10437E-01 -0.11745E-01 1400 0.495E-01 0.165E+00
DAV: 8 -0.206229566860E+04 0.26717E-01 -0.66970E-02 1392 0.380E-01 0.565E-01
DAV: 9 -0.206229291331E+04 0.27553E-02 -0.10970E-02 1384 0.164E-01 0.340E-01
DAV: 10 -0.206229267542E+04 0.23789E-03 -0.38099E-03 1392 0.992E-02 0.274E-01
DAV: 11 -0.206229207591E+04 0.59951E-03 -0.18983E-03 1392 0.792E-02 0.170E-01
DAV: 12 -0.206229182262E+04 0.25329E-03 -0.78741E-04 1392 0.476E-02 0.825E-02
DAV: 13 -0.206229185720E+04 -0.34583E-04 -0.34603E-04 1152 0.326E-02 0.996E-02
DAV: 14 -0.206229177331E+04 0.83897E-04 -0.21322E-04 1112 0.252E-02 0.434E-02
DAV: 15 -0.206229176243E+04 0.10881E-04 -0.70524E-05 1088 0.154E-02 0.289E-02
DAV: 16 -0.206229176276E+04 -0.33070E-06 -0.24780E-05 920 0.100E-02
7 F= -.20622918E+04 E0= -.20623022E+04 d E =-.113344E+01
curvature: -0.36 expect dE=-0.130E+01 dE for cont linesearch -0.459E-06
trial: gam= 0.90493 g(F)= 0.359E+01 g(S)= 0.000E+00 ort = 0.258E-02 (trialstep = 0.520E+00)
search vector abs. value= 0.791E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206301896828E+04 -0.72721E+00 -0.33077E+02 1272 0.168E+01 0.388E+00
DAV: 2 -0.206459634866E+04 -0.15774E+01 -0.70980E+00 1416 0.372E+00 0.120E+01
DAV: 3 -0.206360176018E+04 0.99459E+00 -0.51581E+00 1376 0.281E+00 0.506E+00
DAV: 4 -0.206343902100E+04 0.16274E+00 -0.98067E-01 1376 0.135E+00 0.336E+00
DAV: 5 -0.206351293987E+04 -0.73919E-01 -0.71388E-01 1400 0.122E+00 0.417E+00
DAV: 6 -0.206339910807E+04 0.11383E+00 -0.63109E-01 1408 0.125E+00 0.272E+00
DAV: 7 -0.206348353831E+04 -0.84430E-01 -0.41078E-01 1400 0.105E+00 0.382E+00
DAV: 8 -0.206336656499E+04 0.11697E+00 -0.36403E-01 1392 0.875E-01 0.187E+00
DAV: 9 -0.206333169469E+04 0.34870E-01 -0.71484E-02 1376 0.414E-01 0.605E-01
DAV: 10 -0.206333186784E+04 -0.17315E-03 -0.18228E-02 1400 0.217E-01 0.678E-01
DAV: 11 -0.206332993290E+04 0.19349E-02 -0.12502E-02 1384 0.170E-01 0.506E-01
DAV: 12 -0.206332840373E+04 0.15292E-02 -0.64796E-03 1392 0.137E-01 0.350E-01
DAV: 13 -0.206332871472E+04 -0.31099E-03 -0.35048E-03 1384 0.107E-01 0.363E-01
DAV: 14 -0.206332744430E+04 0.12704E-02 -0.19019E-03 1376 0.808E-02 0.123E-01
DAV: 15 -0.206332735289E+04 0.91415E-04 -0.43116E-04 1168 0.378E-02 0.922E-02
DAV: 16 -0.206332734099E+04 0.11898E-04 -0.13260E-04 1112 0.225E-02 0.658E-02
DAV: 17 -0.206332734571E+04 -0.47172E-05 -0.88724E-05 1096 0.186E-02
8 F= -.20633273E+04 E0= -.20633339E+04 d E =-.103558E+01
trial-energy change: -1.035583 1 .order -1.051112 -1.866251 -0.235974
step: 0.6000(harm= 0.5947) dis= 0.15241 next Energy= -2063.345573 (dE=-0.105E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206333943353E+04 -0.12093E-01 -0.78700E+00 1272 0.256E+00 0.550E-01
DAV: 2 -0.206336653994E+04 -0.27106E-01 -0.13650E-01 1400 0.528E-01 0.142E+00
DAV: 3 -0.206334949404E+04 0.17046E-01 -0.54319E-02 1368 0.371E-01 0.656E-01
DAV: 4 -0.206334839884E+04 0.10952E-02 -0.23544E-02 1400 0.194E-01 0.551E-01
DAV: 5 -0.206334878742E+04 -0.38857E-03 -0.17028E-02 1400 0.188E-01 0.564E-01
DAV: 6 -0.206334662882E+04 0.21586E-02 -0.12634E-02 1400 0.181E-01 0.366E-01
DAV: 7 -0.206334804789E+04 -0.14191E-02 -0.70306E-03 1400 0.139E-01 0.505E-01
DAV: 8 -0.206334562736E+04 0.24205E-02 -0.37909E-03 1392 0.107E-01 0.165E-01
DAV: 9 -0.206334533655E+04 0.29081E-03 -0.73103E-04 1256 0.443E-02 0.692E-02
DAV: 10 -0.206334535023E+04 -0.13675E-04 -0.23923E-04 1144 0.253E-02 0.797E-02
DAV: 11 -0.206334531733E+04 0.32898E-04 -0.19308E-04 1152 0.227E-02 0.530E-02
DAV: 12 -0.206334530503E+04 0.12303E-04 -0.12379E-04 1112 0.166E-02 0.390E-02
DAV: 13 -0.206334530034E+04 0.46846E-05 -0.65127E-05 952 0.116E-02
9 F= -.20633453E+04 E0= -.20633514E+04 d E =-.105354E+01
curvature: -0.65 expect dE=-0.106E+01 dE for cont linesearch -0.193E-05
trial: gam= 0.52087 g(F)= 0.163E+01 g(S)= 0.000E+00 ort =-0.484E-02 (trialstep = 0.536E+00)
search vector abs. value= 0.377E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206375553281E+04 -0.41023E+00 -0.16282E+02 1288 0.124E+01 0.244E+00
DAV: 2 -0.206428468088E+04 -0.52915E+00 -0.30402E+00 1400 0.243E+00 0.621E+00
DAV: 3 -0.206397799109E+04 0.30669E+00 -0.15542E+00 1368 0.157E+00 0.276E+00
DAV: 4 -0.206398393856E+04 -0.59475E-02 -0.64393E-01 1424 0.934E-01 0.284E+00
DAV: 5 -0.206395728212E+04 0.26656E-01 -0.38062E-01 1416 0.865E-01 0.239E+00
DAV: 6 -0.206391980643E+04 0.37476E-01 -0.22173E-01 1408 0.732E-01 0.155E+00
DAV: 7 -0.206396562316E+04 -0.45817E-01 -0.21639E-01 1440 0.685E-01 0.254E+00
DAV: 8 -0.206390627337E+04 0.59350E-01 -0.13697E-01 1424 0.571E-01 0.952E-01
DAV: 9 -0.206389692774E+04 0.93456E-02 -0.21181E-02 1368 0.224E-01 0.342E-01
DAV: 10 -0.206389709871E+04 -0.17096E-03 -0.53837E-03 1416 0.127E-01 0.372E-01
DAV: 11 -0.206389616608E+04 0.93263E-03 -0.33544E-03 1384 0.107E-01 0.232E-01
DAV: 12 -0.206389586247E+04 0.30362E-03 -0.19573E-03 1400 0.797E-02 0.177E-01
DAV: 13 -0.206389585041E+04 0.12054E-04 -0.13240E-03 1360 0.593E-02 0.173E-01
DAV: 14 -0.206389560497E+04 0.24544E-03 -0.67860E-04 1184 0.397E-02 0.654E-02
DAV: 15 -0.206389557307E+04 0.31906E-04 -0.17413E-04 1120 0.248E-02 0.471E-02
DAV: 16 -0.206389556341E+04 0.96564E-05 -0.72323E-05 1088 0.140E-02
10 F= -.20638956E+04 E0= -.20638974E+04 d E =-.550263E+00
trial-energy change: -0.550263 1 .order -0.549489 -0.871969 -0.227009
step: 0.7241(harm= 0.7241) dis= 0.09954 next Energy= -2063.934739 (dE=-0.589E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206391901290E+04 -0.23440E-01 -0.20126E+01 1288 0.437E+00 0.840E-01
DAV: 2 -0.206398068799E+04 -0.61675E-01 -0.34910E-01 1400 0.839E-01 0.207E+00
DAV: 3 -0.206394244440E+04 0.38244E-01 -0.12037E-01 1352 0.527E-01 0.807E-01
DAV: 4 -0.206394790997E+04 -0.54656E-02 -0.71841E-02 1440 0.313E-01 0.109E+00
DAV: 5 -0.206394229515E+04 0.56148E-02 -0.67258E-02 1424 0.321E-01 0.808E-01
DAV: 6 -0.206393864524E+04 0.36499E-02 -0.35018E-02 1416 0.264E-01 0.587E-01
DAV: 7 -0.206394284943E+04 -0.42042E-02 -0.29622E-02 1448 0.233E-01 0.836E-01
DAV: 8 -0.206393625713E+04 0.65923E-02 -0.15843E-02 1448 0.190E-01 0.294E-01
DAV: 9 -0.206393536325E+04 0.89389E-03 -0.20354E-03 1368 0.705E-02 0.108E-01
DAV: 10 -0.206393537300E+04 -0.97532E-05 -0.54470E-04 1312 0.408E-02 0.121E-01
DAV: 11 -0.206393531050E+04 0.62501E-04 -0.41126E-04 1304 0.361E-02 0.931E-02
DAV: 12 -0.206393526005E+04 0.50452E-04 -0.30478E-04 1152 0.283E-02 0.620E-02
DAV: 13 -0.206393523927E+04 0.20782E-04 -0.14356E-04 1080 0.192E-02 0.388E-02
DAV: 14 -0.206393523356E+04 0.57026E-05 -0.50883E-05 1040 0.120E-02
11 F= -.20639352E+04 E0= -.20639364E+04 d E =-.589933E+00
curvature: -0.84 expect dE=-0.178E+01 dE for cont linesearch -0.519E-05
trial: gam= 1.32231 g(F)= 0.212E+01 g(S)= 0.000E+00 ort =-0.483E-02 (trialstep = 0.249E+00)
search vector abs. value= 0.870E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206430269384E+04 -0.36745E+00 -0.80858E+01 1288 0.833E+00 0.171E+00
DAV: 2 -0.206460780323E+04 -0.30511E+00 -0.15054E+00 1392 0.168E+00 0.482E+00
DAV: 3 -0.206439757259E+04 0.21023E+00 -0.71759E-01 1360 0.117E+00 0.164E+00
DAV: 4 -0.206441350450E+04 -0.15932E-01 -0.24640E-01 1440 0.636E-01 0.205E+00
DAV: 5 -0.206438927693E+04 0.24228E-01 -0.13957E-01 1416 0.582E-01 0.142E+00
DAV: 6 -0.206437688336E+04 0.12394E-01 -0.69557E-02 1400 0.459E-01 0.960E-01
DAV: 7 -0.206439058782E+04 -0.13704E-01 -0.79928E-02 1416 0.398E-01 0.146E+00
DAV: 8 -0.206437173530E+04 0.18853E-01 -0.77393E-02 1392 0.346E-01 0.613E-01
DAV: 9 -0.206436812289E+04 0.36124E-02 -0.14243E-02 1368 0.152E-01 0.248E-01
DAV: 10 -0.206436774862E+04 0.37427E-03 -0.23733E-03 1416 0.832E-02 0.171E-01
DAV: 11 -0.206436763274E+04 0.11588E-03 -0.12958E-03 1408 0.613E-02 0.134E-01
DAV: 12 -0.206436748027E+04 0.15248E-03 -0.69456E-04 1384 0.483E-02 0.860E-02
DAV: 13 -0.206436744456E+04 0.35707E-04 -0.25787E-04 1152 0.307E-02 0.571E-02
DAV: 14 -0.206436745403E+04 -0.94711E-05 -0.16436E-04 1096 0.211E-02 0.603E-02
DAV: 15 -0.206436742602E+04 0.28014E-04 -0.90165E-05 1064 0.156E-02 0.263E-02
DAV: 16 -0.206436743028E+04 -0.42627E-05 -0.34098E-05 888 0.854E-03
12 F= -.20643674E+04 E0= -.20643693E+04 d E =-.432197E+00
trial-energy change: -0.432197 1 .order -0.430948 -0.524794 -0.337102
step: 0.6526(harm= 0.6949) dis= 0.10192 next Energy= -2064.646803 (dE=-0.712E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206446877950E+04 -0.10135E+00 -0.21455E+02 1288 0.136E+01 0.287E+00
DAV: 2 -0.206532687345E+04 -0.85809E+00 -0.40993E+00 1392 0.280E+00 0.819E+00
DAV: 3 -0.206474387684E+04 0.58300E+00 -0.25225E+00 1360 0.199E+00 0.284E+00
DAV: 4 -0.206477786366E+04 -0.33987E-01 -0.70373E-01 1440 0.110E+00 0.343E+00
DAV: 5 -0.206471964643E+04 0.58217E-01 -0.41458E-01 1416 0.973E-01 0.253E+00
DAV: 6 -0.206467678025E+04 0.42866E-01 -0.24998E-01 1392 0.767E-01 0.160E+00
DAV: 7 -0.206473616852E+04 -0.59388E-01 -0.35596E-01 1440 0.761E-01 0.289E+00
DAV: 8 -0.206466464014E+04 0.71528E-01 -0.29953E-01 1424 0.643E-01 0.111E+00
DAV: 9 -0.206465161869E+04 0.13021E-01 -0.37577E-02 1392 0.264E-01 0.390E-01
DAV: 10 -0.206465251734E+04 -0.89866E-03 -0.10956E-02 1424 0.156E-01 0.511E-01
DAV: 11 -0.206465111191E+04 0.14054E-02 -0.81719E-03 1400 0.131E-01 0.332E-01
DAV: 12 -0.206465025675E+04 0.85515E-03 -0.27033E-03 1400 0.906E-02 0.175E-01
DAV: 13 -0.206465015111E+04 0.10564E-03 -0.11613E-03 1392 0.646E-02 0.149E-01
DAV: 14 -0.206465005174E+04 0.99373E-04 -0.60600E-04 1280 0.463E-02 0.954E-02
DAV: 15 -0.206464997797E+04 0.73765E-04 -0.25761E-04 1152 0.318E-02 0.524E-02
DAV: 16 -0.206464996988E+04 0.80969E-05 -0.10942E-04 1104 0.171E-02 0.310E-02
DAV: 17 -0.206465000104E+04 -0.31163E-04 -0.48295E-05 1048 0.111E-02 0.296E-02
DAV: 18 -0.206465000280E+04 -0.17567E-05 -0.19532E-05 928 0.789E-03
13 F= -.20646500E+04 E0= -.20646549E+04 d E =-.714769E+00
curvature: -1.42 expect dE=-0.149E+01 dE for cont linesearch -0.732E-04
trial: gam= 0.37974 g(F)= 0.105E+01 g(S)= 0.000E+00 ort = 0.212E-01 (trialstep = 0.329E+00)
search vector abs. value= 0.232E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206487662076E+04 -0.22662E+00 -0.37196E+01 1288 0.630E+00 0.131E+00
DAV: 2 -0.206505622640E+04 -0.17961E+00 -0.84251E-01 1416 0.131E+00 0.380E+00
DAV: 3 -0.206492650645E+04 0.12972E+00 -0.43392E-01 1392 0.947E-01 0.134E+00
DAV: 4 -0.206493854913E+04 -0.12043E-01 -0.17705E-01 1408 0.538E-01 0.175E+00
DAV: 5 -0.206491853755E+04 0.20012E-01 -0.11090E-01 1392 0.462E-01 0.110E+00
DAV: 6 -0.206491367124E+04 0.48663E-02 -0.84927E-02 1408 0.360E-01 0.884E-01
DAV: 7 -0.206491635264E+04 -0.26814E-02 -0.70043E-02 1416 0.340E-01 0.941E-01
DAV: 8 -0.206490761790E+04 0.87347E-02 -0.28277E-02 1392 0.249E-01 0.388E-01
DAV: 9 -0.206490601151E+04 0.16064E-02 -0.45895E-03 1384 0.108E-01 0.179E-01
DAV: 10 -0.206490613629E+04 -0.12478E-03 -0.19396E-03 1424 0.698E-02 0.218E-01
DAV: 11 -0.206490588588E+04 0.25041E-03 -0.14267E-03 1408 0.570E-02 0.134E-01
DAV: 12 -0.206490576022E+04 0.12566E-03 -0.54649E-04 1352 0.396E-02 0.800E-02
DAV: 13 -0.206490570496E+04 0.55262E-04 -0.15082E-04 1120 0.247E-02 0.357E-02
DAV: 14 -0.206490572643E+04 -0.21475E-04 -0.74936E-05 1088 0.156E-02 0.434E-02
DAV: 15 -0.206490571872E+04 0.77119E-05 -0.45957E-05 1040 0.132E-02
14 F= -.20649057E+04 E0= -.20649125E+04 d E =-.255716E+00
trial-energy change: -0.255716 1 .order -0.255193 -0.349386 -0.161000
step: 0.6108(harm= 0.6108) dis= 0.05171 next Energy= -2064.973994 (dE=-0.324E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206495270563E+04 -0.46979E-01 -0.27159E+01 1288 0.538E+00 0.114E+00
DAV: 2 -0.206508177699E+04 -0.12907E+00 -0.60672E-01 1416 0.112E+00 0.321E+00
DAV: 3 -0.206498988022E+04 0.91897E-01 -0.29820E-01 1392 0.815E-01 0.119E+00
DAV: 4 -0.206499951624E+04 -0.96360E-02 -0.13382E-01 1424 0.476E-01 0.154E+00
DAV: 5 -0.206498312938E+04 0.16387E-01 -0.84658E-02 1408 0.406E-01 0.924E-01
DAV: 6 -0.206497947098E+04 0.36584E-02 -0.55798E-02 1424 0.309E-01 0.735E-01
DAV: 7 -0.206498174756E+04 -0.22766E-02 -0.48721E-02 1440 0.290E-01 0.804E-01
DAV: 8 -0.206497528697E+04 0.64606E-02 -0.21590E-02 1416 0.214E-01 0.332E-01
DAV: 9 -0.206497412097E+04 0.11660E-02 -0.34462E-03 1400 0.910E-02 0.150E-01
DAV: 10 -0.206497420351E+04 -0.82535E-04 -0.13736E-03 1432 0.596E-02 0.182E-01
DAV: 11 -0.206497403619E+04 0.16732E-03 -0.98378E-04 1408 0.483E-02 0.115E-01
DAV: 12 -0.206497394560E+04 0.90589E-04 -0.41287E-04 1272 0.343E-02 0.711E-02
DAV: 13 -0.206497390382E+04 0.41786E-04 -0.12228E-04 1088 0.213E-02 0.328E-02
DAV: 14 -0.206497391891E+04 -0.15099E-04 -0.63754E-05 1088 0.136E-02 0.387E-02
DAV: 15 -0.206497391469E+04 0.42214E-05 -0.38821E-05 976 0.114E-02
15 F= -.20649739E+04 E0= -.20649829E+04 d E =-.323912E+00
curvature: -0.67 expect dE=-0.788E+00 dE for cont linesearch -0.206E-04
trial: gam= 1.09894 g(F)= 0.118E+01 g(S)= 0.000E+00 ort =-0.846E-02 (trialstep = 0.226E+00)
search vector abs. value= 0.397E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206518004257E+04 -0.20612E+00 -0.30412E+01 1288 0.518E+00 0.114E+00
DAV: 2 -0.206532684191E+04 -0.14680E+00 -0.63576E-01 1416 0.110E+00 0.345E+00
DAV: 3 -0.206521695997E+04 0.10988E+00 -0.33459E-01 1392 0.838E-01 0.113E+00
DAV: 4 -0.206522547078E+04 -0.85108E-02 -0.11642E-01 1408 0.455E-01 0.147E+00
DAV: 5 -0.206521121535E+04 0.14255E-01 -0.71627E-02 1384 0.377E-01 0.907E-01
DAV: 6 -0.206520864843E+04 0.25669E-02 -0.52051E-02 1392 0.300E-01 0.766E-01
DAV: 7 -0.206521095967E+04 -0.23112E-02 -0.46251E-02 1408 0.291E-01 0.824E-01
DAV: 8 -0.206520407128E+04 0.68884E-02 -0.19164E-02 1400 0.208E-01 0.325E-01
DAV: 9 -0.206520289181E+04 0.11795E-02 -0.26551E-03 1392 0.812E-02 0.113E-01
DAV: 10 -0.206520294024E+04 -0.48436E-04 -0.77964E-04 1296 0.467E-02 0.133E-01
DAV: 11 -0.206520280573E+04 0.13451E-03 -0.44886E-04 1280 0.369E-02 0.661E-02
DAV: 12 -0.206520279267E+04 0.13065E-04 -0.21257E-04 1176 0.258E-02 0.586E-02
DAV: 13 -0.206520277652E+04 0.16152E-04 -0.88620E-05 1080 0.184E-02 0.299E-02
DAV: 14 -0.206520278813E+04 -0.11617E-04 -0.48220E-05 1032 0.123E-02 0.339E-02
DAV: 15 -0.206520278411E+04 0.40263E-05 -0.36399E-05 888 0.962E-03
16 F= -.20652028E+04 E0= -.20652159E+04 d E =-.228869E+00
trial-energy change: -0.228869 1 .order -0.228146 -0.264181 -0.192111
step: 0.7300(harm= 0.8281) dis= 0.09732 next Energy= -2065.425154 (dE=-0.451E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206531291616E+04 -0.11013E+00 -0.15193E+02 1280 0.116E+01 0.263E+00
DAV: 2 -0.206601797856E+04 -0.70506E+00 -0.30054E+00 1400 0.245E+00 0.764E+00
DAV: 3 -0.206550279667E+04 0.51518E+00 -0.18660E+00 1376 0.183E+00 0.246E+00
DAV: 4 -0.206555674555E+04 -0.53949E-01 -0.57114E-01 1408 0.105E+00 0.345E+00
DAV: 5 -0.206547281065E+04 0.83935E-01 -0.34170E-01 1376 0.879E-01 0.190E+00
DAV: 6 -0.206546222805E+04 0.10583E-01 -0.18367E-01 1392 0.674E-01 0.167E+00
DAV: 7 -0.206547879001E+04 -0.16562E-01 -0.18148E-01 1408 0.646E-01 0.200E+00
DAV: 8 -0.206544065971E+04 0.38130E-01 -0.10973E-01 1384 0.490E-01 0.768E-01
DAV: 9 -0.206543420183E+04 0.64579E-02 -0.18481E-02 1368 0.194E-01 0.303E-01
DAV: 10 -0.206543460480E+04 -0.40297E-03 -0.68773E-03 1368 0.112E-01 0.356E-01
DAV: 11 -0.206543353662E+04 0.10682E-02 -0.35340E-03 1408 0.909E-02 0.168E-01
DAV: 12 -0.206543339708E+04 0.13954E-03 -0.12783E-03 1400 0.539E-02 0.124E-01
DAV: 13 -0.206543344822E+04 -0.51135E-04 -0.83370E-04 1272 0.424E-02 0.124E-01
DAV: 14 -0.206543333607E+04 0.11215E-03 -0.52774E-04 1136 0.330E-02 0.574E-02
DAV: 15 -0.206543332231E+04 0.13757E-04 -0.13052E-04 1088 0.205E-02 0.338E-02
DAV: 16 -0.206543333448E+04 -0.12168E-04 -0.40168E-05 1040 0.124E-02 0.237E-02
DAV: 17 -0.206543335300E+04 -0.18522E-04 -0.22557E-05 952 0.928E-03 0.191E-02
DAV: 18 -0.206543336420E+04 -0.11197E-04 -0.75924E-06 864 0.584E-03 0.754E-03
DAV: 19 -0.206543338611E+04 -0.21910E-04 -0.40152E-06 832 0.366E-03 0.103E-02
DAV: 20 -0.206543340197E+04 -0.15867E-04 -0.29964E-06 840 0.315E-03 0.370E-03
DAV: 21 -0.206543341685E+04 -0.14876E-04 -0.15260E-06 816 0.184E-03 0.526E-03
DAV: 22 -0.206543343977E+04 -0.22922E-04 -0.21820E-06 888 0.169E-03 0.330E-03
DAV: 23 -0.206543344966E+04 -0.98858E-05 -0.72161E-07 784 0.124E-03
17 F= -.20654334E+04 E0= -.20654541E+04 d E =-.459535E+00
curvature: -1.37 expect dE=-0.114E+01 dE for cont linesearch -0.494E-03
trial: gam= 0.52169 g(F)= 0.833E+00 g(S)= 0.000E+00 ort = 0.379E-01 (trialstep = 0.327E+00)
search vector abs. value= 0.195E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206561308970E+04 -0.17965E+00 -0.30982E+01 1280 0.559E+00 0.111E+00
DAV: 2 -0.206574878811E+04 -0.13570E+00 -0.59165E-01 1392 0.116E+00 0.329E+00
DAV: 3 -0.206565090688E+04 0.97881E-01 -0.25704E-01 1360 0.807E-01 0.103E+00
DAV: 4 -0.206566022891E+04 -0.93220E-02 -0.87864E-02 1416 0.424E-01 0.145E+00
DAV: 5 -0.206564500839E+04 0.15221E-01 -0.64424E-02 1392 0.372E-01 0.814E-01
DAV: 6 -0.206564413215E+04 0.87623E-03 -0.37257E-02 1392 0.299E-01 0.757E-01
DAV: 7 -0.206564626912E+04 -0.21370E-02 -0.34596E-02 1392 0.277E-01 0.833E-01
DAV: 8 -0.206563921324E+04 0.70559E-02 -0.20611E-02 1376 0.211E-01 0.304E-01
DAV: 9 -0.206563837744E+04 0.83580E-03 -0.42653E-03 1368 0.868E-02 0.167E-01
DAV: 10 -0.206563862883E+04 -0.25139E-03 -0.23227E-03 1424 0.642E-02 0.216E-01
DAV: 11 -0.206563822114E+04 0.40769E-03 -0.15355E-03 1424 0.555E-02 0.988E-02
DAV: 12 -0.206563813002E+04 0.91124E-04 -0.38036E-04 1184 0.282E-02 0.447E-02
DAV: 13 -0.206563813324E+04 -0.32188E-05 -0.92506E-05 1096 0.169E-02
18 F= -.20656381E+04 E0= -.20656600E+04 d E =-.204684E+00
trial-energy change: -0.204684 1 .order -0.204102 -0.278494 -0.129710
step: 0.5998(harm= 0.6116) dis= 0.05837 next Energy= -2065.692679 (dE=-0.259E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206567677465E+04 -0.38645E-01 -0.21642E+01 1280 0.467E+00 0.934E-01
DAV: 2 -0.206576894403E+04 -0.92169E-01 -0.40739E-01 1392 0.964E-01 0.269E+00
DAV: 3 -0.206570330643E+04 0.65638E-01 -0.16809E-01 1368 0.667E-01 0.862E-01
DAV: 4 -0.206571056231E+04 -0.72559E-02 -0.63810E-02 1416 0.360E-01 0.124E+00
DAV: 5 -0.206569939311E+04 0.11169E-01 -0.47747E-02 1384 0.319E-01 0.681E-01
DAV: 6 -0.206569883015E+04 0.56295E-03 -0.26153E-02 1400 0.256E-01 0.638E-01
DAV: 7 -0.206570046171E+04 -0.16316E-02 -0.25168E-02 1408 0.236E-01 0.718E-01
DAV: 8 -0.206569531325E+04 0.51485E-02 -0.15346E-02 1384 0.177E-01 0.258E-01
DAV: 9 -0.206569471010E+04 0.60315E-03 -0.29827E-03 1384 0.723E-02 0.137E-01
DAV: 10 -0.206569488568E+04 -0.17558E-03 -0.15910E-03 1432 0.538E-02 0.176E-01
DAV: 11 -0.206569460776E+04 0.27793E-03 -0.10638E-03 1368 0.462E-02 0.818E-02
DAV: 12 -0.206569454690E+04 0.60863E-04 -0.25979E-04 1152 0.229E-02 0.350E-02
DAV: 13 -0.206569455768E+04 -0.10788E-04 -0.66049E-05 1072 0.133E-02 0.369E-02
DAV: 14 -0.206569455107E+04 0.66179E-05 -0.35061E-05 984 0.107E-02
19 F= -.20656946E+04 E0= -.20657171E+04 d E =-.261101E+00
curvature: -0.70 expect dE=-0.476E+00 dE for cont linesearch -0.535E-04
trial: gam= 0.79069 g(F)= 0.682E+00 g(S)= 0.000E+00 ort = 0.122E-01 (trialstep = 0.381E+00)
search vector abs. value= 0.192E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206585254973E+04 -0.15799E+00 -0.41546E+01 1280 0.614E+00 0.123E+00
DAV: 2 -0.206603808121E+04 -0.18553E+00 -0.78420E-01 1392 0.127E+00 0.391E+00
DAV: 3 -0.206590230392E+04 0.13578E+00 -0.38085E-01 1368 0.912E-01 0.113E+00
DAV: 4 -0.206590981597E+04 -0.75120E-02 -0.10424E-01 1416 0.445E-01 0.149E+00
DAV: 5 -0.206589428501E+04 0.15531E-01 -0.73811E-02 1384 0.389E-01 0.832E-01
DAV: 6 -0.206589536073E+04 -0.10757E-02 -0.52038E-02 1384 0.348E-01 0.909E-01
DAV: 7 -0.206589797031E+04 -0.26096E-02 -0.62485E-02 1408 0.313E-01 0.101E+00
DAV: 8 -0.206588842262E+04 0.95477E-02 -0.33904E-02 1384 0.240E-01 0.370E-01
DAV: 9 -0.206588700153E+04 0.14211E-02 -0.42937E-03 1384 0.106E-01 0.169E-01
DAV: 10 -0.206588700553E+04 -0.39931E-05 -0.13989E-03 1408 0.665E-02 0.167E-01
DAV: 11 -0.206588683215E+04 0.17337E-03 -0.14293E-03 1408 0.535E-02 0.116E-01
DAV: 12 -0.206588673827E+04 0.93885E-04 -0.72178E-04 1216 0.362E-02 0.782E-02
DAV: 13 -0.206588668833E+04 0.49942E-04 -0.20322E-04 1112 0.225E-02 0.356E-02
DAV: 14 -0.206588670340E+04 -0.15075E-04 -0.81743E-05 1088 0.142E-02 0.406E-02
DAV: 15 -0.206588669684E+04 0.65565E-05 -0.40788E-05 1000 0.115E-02
20 F= -.20658867E+04 E0= -.20659080E+04 d E =-.192146E+00
trial-energy change: -0.192146 1 .order -0.191804 -0.263657 -0.119950
step: 0.6996(harm= 0.6996) dis= 0.06269 next Energy= -2065.936415 (dE=-0.242E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206591284119E+04 -0.26138E-01 -0.28930E+01 1280 0.513E+00 0.102E+00
DAV: 2 -0.206603450032E+04 -0.12166E+00 -0.53434E-01 1392 0.105E+00 0.312E+00
DAV: 3 -0.206594725478E+04 0.87246E-01 -0.24434E-01 1368 0.739E-01 0.937E-01
DAV: 4 -0.206595296658E+04 -0.57118E-02 -0.74858E-02 1408 0.373E-01 0.125E+00
DAV: 5 -0.206594172234E+04 0.11244E-01 -0.51802E-02 1384 0.328E-01 0.669E-01
DAV: 6 -0.206594298040E+04 -0.12581E-02 -0.38484E-02 1392 0.292E-01 0.776E-01
DAV: 7 -0.206594403993E+04 -0.10595E-02 -0.41580E-02 1408 0.252E-01 0.831E-01
DAV: 8 -0.206593793993E+04 0.61000E-02 -0.23219E-02 1376 0.190E-01 0.314E-01
DAV: 9 -0.206593695147E+04 0.98846E-03 -0.33028E-03 1384 0.880E-02 0.140E-01
DAV: 10 -0.206593690778E+04 0.43691E-04 -0.89358E-04 1368 0.516E-02 0.124E-01
DAV: 11 -0.206593680627E+04 0.10150E-03 -0.54062E-04 1336 0.383E-02 0.801E-02
DAV: 12 -0.206593675532E+04 0.50950E-04 -0.21064E-04 1144 0.267E-02 0.498E-02
DAV: 13 -0.206593674404E+04 0.11285E-04 -0.10988E-04 1112 0.164E-02 0.293E-02
DAV: 14 -0.206593675897E+04 -0.14933E-04 -0.86369E-05 1040 0.126E-02 0.380E-02
DAV: 15 -0.206593675289E+04 0.60812E-05 -0.43360E-05 896 0.997E-03
21 F= -.20659368E+04 E0= -.20659567E+04 d E =-.242202E+00
curvature: -0.97 expect dE=-0.555E+00 dE for cont linesearch -0.194E-05
trial: gam= 0.83248 g(F)= 0.571E+00 g(S)= 0.000E+00 ort =-0.196E-02 (trialstep = 0.445E+00)
search vector abs. value= 0.190E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206604952281E+04 -0.11276E+00 -0.55431E+01 1280 0.723E+00 0.138E+00
DAV: 2 -0.206630211022E+04 -0.25259E+00 -0.11056E+00 1400 0.150E+00 0.464E+00
DAV: 3 -0.206611947964E+04 0.18263E+00 -0.47858E-01 1368 0.105E+00 0.133E+00
DAV: 4 -0.206612406458E+04 -0.45849E-02 -0.14849E-01 1416 0.508E-01 0.165E+00
DAV: 5 -0.206611239817E+04 0.11666E-01 -0.10638E-01 1400 0.460E-01 0.128E+00
DAV: 6 -0.206610701108E+04 0.53871E-02 -0.10480E-01 1424 0.423E-01 0.107E+00
DAV: 7 -0.206610980490E+04 -0.27938E-02 -0.83635E-02 1408 0.375E-01 0.107E+00
DAV: 8 -0.206609841611E+04 0.11389E-01 -0.37702E-02 1392 0.280E-01 0.476E-01
DAV: 9 -0.206609620198E+04 0.22141E-02 -0.87613E-03 1400 0.134E-01 0.216E-01
DAV: 10 -0.206609627160E+04 -0.69623E-04 -0.32097E-03 1456 0.814E-02 0.231E-01
DAV: 11 -0.206609586313E+04 0.40847E-03 -0.15339E-03 1432 0.658E-02 0.118E-01
DAV: 12 -0.206609577021E+04 0.92923E-04 -0.56676E-04 1416 0.460E-02 0.938E-02
DAV: 13 -0.206609569591E+04 0.74298E-04 -0.23463E-04 1136 0.277E-02 0.444E-02
DAV: 14 -0.206609571060E+04 -0.14696E-04 -0.10792E-04 1104 0.182E-02 0.469E-02
DAV: 15 -0.206609570029E+04 0.10314E-04 -0.55859E-05 1072 0.143E-02 0.200E-02
DAV: 16 -0.206609571040E+04 -0.10110E-04 -0.27373E-05 904 0.874E-03 0.222E-02
DAV: 17 -0.206609571779E+04 -0.73921E-05 -0.12590E-05 880 0.654E-03
22 F= -.20660957E+04 E0= -.20661137E+04 d E =-.158965E+00
trial-energy change: -0.158965 1 .order -0.158434 -0.253198 -0.063670
step: 0.5912(harm= 0.5945) dis= 0.04262 next Energy= -2066.106197 (dE=-0.169E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206610142038E+04 -0.57100E-02 -0.59775E+00 1280 0.237E+00 0.452E-01
DAV: 2 -0.206612680955E+04 -0.25389E-01 -0.11454E-01 1400 0.484E-01 0.143E+00
DAV: 3 -0.206610852373E+04 0.18286E-01 -0.47783E-02 1368 0.333E-01 0.422E-01
DAV: 4 -0.206610941733E+04 -0.89359E-03 -0.15345E-02 1408 0.164E-01 0.543E-01
DAV: 5 -0.206610790558E+04 0.15117E-02 -0.11809E-02 1416 0.151E-01 0.394E-01
DAV: 6 -0.206610766883E+04 0.23675E-03 -0.11771E-02 1432 0.139E-01 0.374E-01
DAV: 7 -0.206610788556E+04 -0.21673E-03 -0.93056E-03 1408 0.121E-01 0.358E-01
DAV: 8 -0.206610665537E+04 0.12302E-02 -0.45050E-03 1400 0.927E-02 0.164E-01
DAV: 9 -0.206610639894E+04 0.25643E-03 -0.10011E-03 1264 0.438E-02 0.709E-02
DAV: 10 -0.206610640543E+04 -0.64932E-05 -0.31143E-04 1152 0.260E-02 0.728E-02
DAV: 11 -0.206610637175E+04 0.33680E-04 -0.14899E-04 1144 0.213E-02 0.389E-02
DAV: 12 -0.206610636312E+04 0.86338E-05 -0.62879E-05 1104 0.152E-02
23 F= -.20661064E+04 E0= -.20661237E+04 d E =-.169610E+00
curvature: -0.99 expect dE=-0.454E+00 dE for cont linesearch -0.572E-07
trial: gam= 0.76386 g(F)= 0.457E+00 g(S)= 0.000E+00 ort = 0.331E-03 (trialstep = 0.474E+00)
search vector abs. value= 0.157E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206622427032E+04 -0.11790E+00 -0.52214E+01 1280 0.677E+00 0.130E+00
DAV: 2 -0.206646643533E+04 -0.24217E+00 -0.10311E+00 1392 0.144E+00 0.455E+00
DAV: 3 -0.206628982052E+04 0.17661E+00 -0.45990E-01 1368 0.103E+00 0.131E+00
DAV: 4 -0.206628866377E+04 0.11567E-02 -0.12913E-01 1408 0.473E-01 0.144E+00
DAV: 5 -0.206628182533E+04 0.68384E-02 -0.89079E-02 1416 0.414E-01 0.122E+00
DAV: 6 -0.206627379605E+04 0.80293E-02 -0.79887E-02 1416 0.382E-01 0.887E-01
DAV: 7 -0.206627877243E+04 -0.49764E-02 -0.71316E-02 1416 0.348E-01 0.103E+00
DAV: 8 -0.206627016314E+04 0.86093E-02 -0.46621E-02 1416 0.291E-01 0.592E-01
DAV: 9 -0.206626636059E+04 0.38025E-02 -0.95642E-03 1392 0.141E-01 0.153E-01
DAV: 10 -0.206626644048E+04 -0.79894E-04 -0.15191E-03 1416 0.669E-02 0.193E-01
DAV: 11 -0.206626611693E+04 0.32356E-03 -0.87347E-04 1416 0.530E-02 0.831E-02
DAV: 12 -0.206626608371E+04 0.33213E-04 -0.38394E-04 1352 0.359E-02 0.743E-02
DAV: 13 -0.206626605075E+04 0.32966E-04 -0.17503E-04 1128 0.246E-02 0.472E-02
DAV: 14 -0.206626605371E+04 -0.29654E-05 -0.10059E-04 1096 0.171E-02 0.418E-02
DAV: 15 -0.206626604340E+04 0.10318E-04 -0.44689E-05 1016 0.129E-02 0.164E-02
DAV: 16 -0.206626605375E+04 -0.10350E-04 -0.18363E-05 888 0.756E-03 0.219E-02
DAV: 17 -0.206626605581E+04 -0.20621E-05 -0.10265E-05 808 0.623E-03
24 F= -.20662661E+04 E0= -.20662836E+04 d E =-.159693E+00
trial-energy change: -0.159693 1 .order -0.159030 -0.217051 -0.101008
step: 0.8628(harm= 0.8870) dis= 0.06690 next Energy= -2066.307801 (dE=-0.201E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206628018834E+04 -0.14135E-01 -0.35059E+01 1280 0.554E+00 0.104E+00
DAV: 2 -0.206642271642E+04 -0.14253E+00 -0.63351E-01 1400 0.114E+00 0.338E+00
DAV: 3 -0.206632260174E+04 0.10011E+00 -0.24700E-01 1384 0.796E-01 0.104E+00
DAV: 4 -0.206632380467E+04 -0.12029E-02 -0.77837E-02 1400 0.379E-01 0.120E+00
DAV: 5 -0.206631733599E+04 0.64687E-02 -0.57239E-02 1408 0.334E-01 0.921E-01
DAV: 6 -0.206631378028E+04 0.35557E-02 -0.48772E-02 1416 0.309E-01 0.753E-01
DAV: 7 -0.206631723525E+04 -0.34550E-02 -0.47452E-02 1440 0.283E-01 0.863E-01
DAV: 8 -0.206631070680E+04 0.65284E-02 -0.31913E-02 1416 0.239E-01 0.450E-01
DAV: 9 -0.206630845073E+04 0.22561E-02 -0.52473E-03 1400 0.109E-01 0.115E-01
DAV: 10 -0.206630849840E+04 -0.47666E-04 -0.82851E-04 1400 0.521E-02 0.146E-01
DAV: 11 -0.206630831330E+04 0.18509E-03 -0.52232E-04 1400 0.406E-02 0.625E-02
DAV: 12 -0.206630829084E+04 0.22462E-04 -0.20189E-04 1176 0.270E-02 0.523E-02
DAV: 13 -0.206630827803E+04 0.12810E-04 -0.86984E-05 1128 0.181E-02 0.317E-02
DAV: 14 -0.206630828428E+04 -0.62491E-05 -0.46780E-05 1096 0.130E-02
25 F= -.20663083E+04 E0= -.20663259E+04 d E =-.201921E+00
curvature: -1.51 expect dE=-0.829E+00 dE for cont linesearch -0.229E-05
trial: gam= 1.14585 g(F)= 0.548E+00 g(S)= 0.000E+00 ort = 0.154E-02 (trialstep = 0.331E+00)
search vector abs. value= 0.261E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206640854274E+04 -0.10026E+00 -0.42651E+01 1280 0.607E+00 0.114E+00
DAV: 2 -0.206656022952E+04 -0.15169E+00 -0.72646E-01 1408 0.122E+00 0.337E+00
DAV: 3 -0.206646024577E+04 0.99984E-01 -0.24688E-01 1368 0.842E-01 0.116E+00
DAV: 4 -0.206646222106E+04 -0.19753E-02 -0.87084E-02 1400 0.423E-01 0.131E+00
DAV: 5 -0.206645354264E+04 0.86784E-02 -0.67003E-02 1424 0.366E-01 0.965E-01
DAV: 6 -0.206644889490E+04 0.46477E-02 -0.49054E-02 1424 0.337E-01 0.771E-01
DAV: 7 -0.206645317028E+04 -0.42754E-02 -0.48814E-02 1432 0.294E-01 0.938E-01
DAV: 8 -0.206644590877E+04 0.72615E-02 -0.35997E-02 1408 0.254E-01 0.498E-01
DAV: 9 -0.206644321686E+04 0.26919E-02 -0.61292E-03 1376 0.116E-01 0.111E-01
DAV: 10 -0.206644326038E+04 -0.43518E-04 -0.93496E-04 1432 0.542E-02 0.148E-01
DAV: 11 -0.206644309480E+04 0.16558E-03 -0.58506E-04 1360 0.417E-02 0.776E-02
DAV: 12 -0.206644305864E+04 0.36159E-04 -0.23321E-04 1168 0.297E-02 0.605E-02
DAV: 13 -0.206644304022E+04 0.18417E-04 -0.10749E-04 1128 0.200E-02 0.370E-02
DAV: 14 -0.206644304766E+04 -0.74400E-05 -0.57064E-05 1112 0.146E-02
26 F= -.20664430E+04 E0= -.20664630E+04 d E =-.134763E+00
trial-energy change: -0.134763 1 .order -0.133734 -0.182262 -0.085205
step: 0.5927(harm= 0.6224) dis= 0.07069 next Energy= -2066.477130 (dE=-0.169E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206645658354E+04 -0.13543E-01 -0.26511E+01 1280 0.478E+00 0.883E-01
DAV: 2 -0.206654248248E+04 -0.85899E-01 -0.42984E-01 1408 0.933E-01 0.247E+00
DAV: 3 -0.206648812959E+04 0.54353E-01 -0.13333E-01 1384 0.637E-01 0.894E-01
DAV: 4 -0.206649030417E+04 -0.21746E-02 -0.50192E-02 1416 0.326E-01 0.104E+00
DAV: 5 -0.206648374979E+04 0.65544E-02 -0.42947E-02 1424 0.287E-01 0.701E-01
DAV: 6 -0.206648195008E+04 0.17997E-02 -0.30225E-02 1424 0.264E-01 0.608E-01
DAV: 7 -0.206648360153E+04 -0.16514E-02 -0.25708E-02 1424 0.218E-01 0.689E-01
DAV: 8 -0.206647959295E+04 0.40086E-02 -0.18491E-02 1408 0.185E-01 0.360E-01
DAV: 9 -0.206647825691E+04 0.13360E-02 -0.35525E-03 1376 0.832E-02 0.857E-02
DAV: 10 -0.206647829498E+04 -0.38065E-04 -0.58782E-04 1296 0.414E-02 0.119E-01
DAV: 11 -0.206647818829E+04 0.10669E-03 -0.37105E-04 1264 0.326E-02 0.599E-02
DAV: 12 -0.206647816902E+04 0.19273E-04 -0.13983E-04 1136 0.228E-02 0.458E-02
DAV: 13 -0.206647816099E+04 0.80269E-05 -0.60355E-05 1080 0.157E-02
27 F= -.20664782E+04 E0= -.20664991E+04 d E =-.169877E+00
curvature: -1.46 expect dE=-0.582E+00 dE for cont linesearch -0.251E-04
trial: gam= 0.61090 g(F)= 0.398E+00 g(S)= 0.000E+00 ort = 0.669E-02 (trialstep = 0.384E+00)
search vector abs. value= 0.138E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206656183132E+04 -0.83662E-01 -0.29913E+01 1280 0.531E+00 0.998E-01
DAV: 2 -0.206664712990E+04 -0.85299E-01 -0.49112E-01 1408 0.991E-01 0.237E+00
DAV: 3 -0.206659939508E+04 0.47735E-01 -0.14594E-01 1392 0.652E-01 0.104E+00
DAV: 4 -0.206660412577E+04 -0.47307E-02 -0.70204E-02 1400 0.391E-01 0.123E+00
DAV: 5 -0.206659405705E+04 0.10069E-01 -0.60222E-02 1432 0.353E-01 0.802E-01
DAV: 6 -0.206659038865E+04 0.36684E-02 -0.33851E-02 1448 0.301E-01 0.559E-01
DAV: 7 -0.206659086386E+04 -0.47521E-03 -0.14055E-02 1408 0.212E-01 0.580E-01
DAV: 8 -0.206658704847E+04 0.38154E-02 -0.53772E-03 1392 0.150E-01 0.183E-01
DAV: 9 -0.206658690012E+04 0.14835E-03 -0.24349E-03 1416 0.620E-02 0.156E-01
DAV: 10 -0.206658691918E+04 -0.19060E-04 -0.14929E-03 1376 0.512E-02 0.143E-01
DAV: 11 -0.206658673510E+04 0.18408E-03 -0.62728E-04 1336 0.397E-02 0.691E-02
DAV: 12 -0.206658670065E+04 0.34444E-04 -0.15149E-04 1160 0.243E-02 0.430E-02
DAV: 13 -0.206658670323E+04 -0.25789E-05 -0.64120E-05 1112 0.159E-02
28 F= -.20665867E+04 E0= -.20666087E+04 d E =-.108542E+00
trial-energy change: -0.108542 1 .order -0.107752 -0.154384 -0.061120
step: 0.6162(harm= 0.6351) dis= 0.05555 next Energy= -2066.605395 (dE=-0.127E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206659691647E+04 -0.10216E-01 -0.10987E+01 1280 0.322E+00 0.608E-01
DAV: 2 -0.206662879422E+04 -0.31878E-01 -0.17986E-01 1400 0.598E-01 0.146E+00
DAV: 3 -0.206661065592E+04 0.18138E-01 -0.56677E-02 1392 0.395E-01 0.635E-01
DAV: 4 -0.206661259060E+04 -0.19347E-02 -0.27013E-02 1408 0.236E-01 0.753E-01
DAV: 5 -0.206660872443E+04 0.38662E-02 -0.23256E-02 1432 0.219E-01 0.494E-01
DAV: 6 -0.206660741863E+04 0.13058E-02 -0.12731E-02 1432 0.183E-01 0.344E-01
DAV: 7 -0.206660773227E+04 -0.31364E-03 -0.58477E-03 1400 0.132E-01 0.377E-01
DAV: 8 -0.206660630508E+04 0.14272E-02 -0.36208E-03 1384 0.975E-02 0.160E-01
DAV: 9 -0.206660609019E+04 0.21489E-03 -0.12872E-03 1264 0.420E-02 0.772E-02
DAV: 10 -0.206660612175E+04 -0.31553E-04 -0.36397E-04 1168 0.289E-02 0.850E-02
DAV: 11 -0.206660605289E+04 0.68855E-04 -0.15778E-04 1120 0.236E-02 0.353E-02
DAV: 12 -0.206660605005E+04 0.28371E-05 -0.48481E-05 1080 0.133E-02
29 F= -.20666061E+04 E0= -.20666283E+04 d E =-.127889E+00
curvature: -1.08 expect dE=-0.321E+00 dE for cont linesearch -0.148E-04
trial: gam= 0.65584 g(F)= 0.297E+00 g(S)= 0.000E+00 ort = 0.434E-02 (trialstep = 0.430E+00)
search vector abs. value= 0.896E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206666775242E+04 -0.61700E-01 -0.24160E+01 1280 0.493E+00 0.932E-01
DAV: 2 -0.206674276017E+04 -0.75008E-01 -0.41329E-01 1408 0.911E-01 0.228E+00
DAV: 3 -0.206669913432E+04 0.43626E-01 -0.16143E-01 1376 0.623E-01 0.101E+00
DAV: 4 -0.206670244973E+04 -0.33154E-02 -0.74227E-02 1384 0.359E-01 0.112E+00
DAV: 5 -0.206669520548E+04 0.72442E-02 -0.59530E-02 1376 0.337E-01 0.847E-01
DAV: 6 -0.206669091660E+04 0.42889E-02 -0.33387E-02 1384 0.274E-01 0.522E-01
DAV: 7 -0.206669386781E+04 -0.29512E-02 -0.19090E-02 1416 0.211E-01 0.725E-01
DAV: 8 -0.206668878276E+04 0.50850E-02 -0.14681E-02 1408 0.177E-01 0.259E-01
DAV: 9 -0.206668802710E+04 0.75566E-03 -0.23418E-03 1368 0.654E-02 0.944E-02
DAV: 10 -0.206668813362E+04 -0.10652E-03 -0.59232E-04 1344 0.429E-02 0.134E-01
DAV: 11 -0.206668795302E+04 0.18059E-03 -0.35882E-04 1264 0.361E-02 0.495E-02
DAV: 12 -0.206668794708E+04 0.59440E-05 -0.10563E-04 1136 0.199E-02 0.380E-02
DAV: 13 -0.206668795964E+04 -0.12556E-04 -0.60768E-05 1096 0.137E-02 0.404E-02
DAV: 14 -0.206668794803E+04 0.11606E-04 -0.33598E-05 960 0.976E-03 0.129E-02
DAV: 15 -0.206668795744E+04 -0.94118E-05 -0.93468E-06 856 0.595E-03
30 F= -.20666880E+04 E0= -.20667098E+04 d E =-.819074E-01
trial-energy change: -0.081907 1 .order -0.081509 -0.128832 -0.034187
step: 0.5805(harm= 0.5856) dis= 0.03632 next Energy= -2066.693946 (dE=-0.879E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206669162723E+04 -0.36792E-02 -0.29489E+00 1280 0.172E+00 0.328E-01
DAV: 2 -0.206670130046E+04 -0.96732E-02 -0.51649E-02 1408 0.321E-01 0.830E-01
DAV: 3 -0.206669540349E+04 0.58970E-02 -0.20320E-02 1384 0.223E-01 0.356E-01
DAV: 4 -0.206669582649E+04 -0.42300E-03 -0.86388E-03 1384 0.125E-01 0.392E-01
DAV: 5 -0.206669491957E+04 0.90692E-03 -0.72132E-03 1376 0.119E-01 0.293E-01
DAV: 6 -0.206669442172E+04 0.49786E-03 -0.37919E-03 1384 0.964E-02 0.184E-01
DAV: 7 -0.206669473866E+04 -0.31694E-03 -0.21591E-03 1400 0.730E-02 0.244E-01
DAV: 8 -0.206669415575E+04 0.58291E-03 -0.16043E-03 1360 0.604E-02 0.896E-02
DAV: 9 -0.206669407094E+04 0.84810E-04 -0.27641E-04 1096 0.229E-02 0.329E-02
DAV: 10 -0.206669408735E+04 -0.16415E-04 -0.68766E-05 1120 0.150E-02 0.458E-02
DAV: 11 -0.206669406988E+04 0.17470E-04 -0.42444E-05 1064 0.128E-02 0.172E-02
DAV: 12 -0.206669407123E+04 -0.13437E-05 -0.11992E-05 824 0.707E-03
31 F= -.20666941E+04 E0= -.20667157E+04 d E =-.880212E-01
curvature: -0.87 expect dE=-0.173E+00 dE for cont linesearch -0.627E-06
trial: gam= 0.62196 g(F)= 0.198E+00 g(S)= 0.000E+00 ort = 0.801E-03 (trialstep = 0.460E+00)
search vector abs. value= 0.545E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206673436868E+04 -0.40299E-01 -0.16381E+01 1280 0.430E+00 0.761E-01
DAV: 2 -0.206678934657E+04 -0.54978E-01 -0.30165E-01 1408 0.787E-01 0.198E+00
DAV: 3 -0.206675509295E+04 0.34254E-01 -0.12741E-01 1384 0.527E-01 0.782E-01
DAV: 4 -0.206675851783E+04 -0.34249E-02 -0.54553E-02 1376 0.295E-01 0.952E-01
DAV: 5 -0.206675278678E+04 0.57311E-02 -0.46830E-02 1368 0.280E-01 0.675E-01
DAV: 6 -0.206675044486E+04 0.23419E-02 -0.21544E-02 1384 0.220E-01 0.442E-01
DAV: 7 -0.206675086109E+04 -0.41623E-03 -0.76372E-03 1376 0.154E-01 0.468E-01
DAV: 8 -0.206674858798E+04 0.22731E-02 -0.44108E-03 1392 0.118E-01 0.164E-01
DAV: 9 -0.206674839338E+04 0.19460E-03 -0.13036E-03 1352 0.507E-02 0.107E-01
DAV: 10 -0.206674843553E+04 -0.42147E-04 -0.53035E-04 1336 0.393E-02 0.118E-01
DAV: 11 -0.206674828503E+04 0.15049E-03 -0.26942E-04 1224 0.313E-02 0.335E-02
DAV: 12 -0.206674829464E+04 -0.96091E-05 -0.72884E-05 1104 0.153E-02
32 F= -.20667483E+04 E0= -.20667695E+04 d E =-.542234E-01
trial-energy change: -0.054223 1 .order -0.054043 -0.091269 -0.016818
step: 0.5624(harm= 0.5642) dis= 0.01915 next Energy= -2066.750163 (dE=-0.561E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206674952318E+04 -0.12381E-02 -0.80715E-01 1280 0.954E-01 0.170E-01
DAV: 2 -0.206675233026E+04 -0.28071E-02 -0.15266E-02 1408 0.175E-01 0.448E-01
DAV: 3 -0.206675053407E+04 0.17962E-02 -0.64202E-03 1368 0.118E-01 0.172E-01
DAV: 4 -0.206675075037E+04 -0.21630E-03 -0.27087E-03 1384 0.654E-02 0.216E-01
DAV: 5 -0.206675044125E+04 0.30912E-03 -0.23692E-03 1376 0.629E-02 0.147E-01
DAV: 6 -0.206675034352E+04 0.97728E-04 -0.10621E-03 1368 0.481E-02 0.100E-01
DAV: 7 -0.206675037650E+04 -0.32980E-04 -0.42148E-04 1200 0.346E-02 0.108E-01
DAV: 8 -0.206675025212E+04 0.12439E-03 -0.21708E-04 1080 0.265E-02 0.310E-02
DAV: 9 -0.206675025035E+04 0.17662E-05 -0.62421E-05 960 0.113E-02
33 F= -.20667503E+04 E0= -.20667714E+04 d E =-.561791E-01
curvature: -0.78 expect dE=-0.103E+00 dE for cont linesearch -0.694E-06
trial: gam= 0.65171 g(F)= 0.133E+00 g(S)= 0.000E+00 ort = 0.699E-03 (trialstep = 0.481E+00)
search vector abs. value= 0.365E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206678236707E+04 -0.32115E-01 -0.11883E+01 1280 0.368E+00 0.624E-01
DAV: 2 -0.206681958767E+04 -0.37221E-01 -0.21199E-01 1392 0.656E-01 0.159E+00
DAV: 3 -0.206679637807E+04 0.23210E-01 -0.78767E-02 1384 0.427E-01 0.563E-01
DAV: 4 -0.206680055313E+04 -0.41751E-02 -0.34415E-02 1400 0.243E-01 0.842E-01
DAV: 5 -0.206679560996E+04 0.49432E-02 -0.36767E-02 1392 0.238E-01 0.538E-01
DAV: 6 -0.206679459577E+04 0.10142E-02 -0.16822E-02 1376 0.179E-01 0.410E-01
DAV: 7 -0.206679417914E+04 0.41664E-03 -0.58597E-03 1376 0.125E-01 0.331E-01
DAV: 8 -0.206679296649E+04 0.12126E-02 -0.19922E-03 1400 0.846E-02 0.108E-01
DAV: 9 -0.206679293250E+04 0.33989E-04 -0.61559E-04 1240 0.393E-02 0.992E-02
DAV: 10 -0.206679292321E+04 0.92857E-05 -0.51293E-04 1192 0.325E-02 0.898E-02
DAV: 11 -0.206679285112E+04 0.72097E-04 -0.24833E-04 1144 0.253E-02 0.392E-02
DAV: 12 -0.206679284103E+04 0.10090E-04 -0.56874E-05 1104 0.153E-02 0.266E-02
DAV: 13 -0.206679284152E+04 -0.49317E-06 -0.32535E-05 928 0.100E-02
34 F= -.20667928E+04 E0= -.20668132E+04 d E =-.425912E-01
trial-energy change: -0.042591 1 .order -0.042507 -0.064111 -0.020904
step: 0.7132(harm= 0.7132) dis= 0.02038 next Energy= -2066.797814 (dE=-0.476E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206679553199E+04 -0.26910E-02 -0.27814E+00 1280 0.178E+00 0.302E-01
DAV: 2 -0.206680428352E+04 -0.87515E-02 -0.50097E-02 1400 0.318E-01 0.772E-01
DAV: 3 -0.206679875522E+04 0.55283E-02 -0.18535E-02 1384 0.207E-01 0.269E-01
DAV: 4 -0.206679978722E+04 -0.10320E-02 -0.83564E-03 1408 0.118E-01 0.408E-01
DAV: 5 -0.206679858966E+04 0.11976E-02 -0.85861E-03 1392 0.115E-01 0.258E-01
DAV: 6 -0.206679839741E+04 0.19226E-03 -0.37720E-03 1384 0.856E-02 0.201E-01
DAV: 7 -0.206679823310E+04 0.16431E-03 -0.13138E-03 1368 0.592E-02 0.142E-01
DAV: 8 -0.206679799922E+04 0.23388E-03 -0.36603E-04 1176 0.377E-02 0.452E-02
DAV: 9 -0.206679799865E+04 0.56953E-06 -0.96080E-05 1096 0.173E-02
35 F= -.20667980E+04 E0= -.20668178E+04 d E =-.477483E-01
curvature: -0.98 expect dE=-0.126E+00 dE for cont linesearch -0.815E-07
trial: gam= 0.97341 g(F)= 0.129E+00 g(S)= 0.000E+00 ort =-0.175E-03 (trialstep = 0.406E+00)
search vector abs. value= 0.475E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206682413339E+04 -0.26134E-01 -0.11133E+01 1280 0.349E+00 0.595E-01
DAV: 2 -0.206685729347E+04 -0.33160E-01 -0.19080E-01 1384 0.615E-01 0.149E+00
DAV: 3 -0.206683673485E+04 0.20559E-01 -0.63340E-02 1384 0.399E-01 0.500E-01
DAV: 4 -0.206683936927E+04 -0.26344E-02 -0.18308E-02 1392 0.213E-01 0.690E-01
DAV: 5 -0.206683591733E+04 0.34519E-02 -0.20619E-02 1384 0.210E-01 0.451E-01
DAV: 6 -0.206683639944E+04 -0.48211E-03 -0.18221E-02 1392 0.175E-01 0.498E-01
DAV: 7 -0.206683534709E+04 0.10523E-02 -0.10437E-02 1384 0.135E-01 0.328E-01
DAV: 8 -0.206683415026E+04 0.11968E-02 -0.27861E-03 1384 0.855E-02 0.117E-01
DAV: 9 -0.206683406019E+04 0.90069E-04 -0.63279E-04 1200 0.378E-02 0.844E-02
DAV: 10 -0.206683407263E+04 -0.12443E-04 -0.43534E-04 1144 0.299E-02 0.889E-02
DAV: 11 -0.206683400192E+04 0.70713E-04 -0.20976E-04 1120 0.235E-02 0.353E-02
DAV: 12 -0.206683399439E+04 0.75235E-05 -0.54623E-05 1072 0.146E-02
36 F= -.20668340E+04 E0= -.20668530E+04 d E =-.359957E-01
trial-energy change: -0.035996 1 .order -0.035850 -0.052174 -0.019526
step: 0.6388(harm= 0.6486) dis= 0.02161 next Energy= -2066.839624 (dE=-0.416E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206683668614E+04 -0.26842E-02 -0.36666E+00 1280 0.200E+00 0.343E-01
DAV: 2 -0.206684809259E+04 -0.11406E-01 -0.62808E-02 1384 0.358E-01 0.881E-01
DAV: 3 -0.206684078517E+04 0.73074E-02 -0.20228E-02 1392 0.234E-01 0.286E-01
DAV: 4 -0.206684183186E+04 -0.10467E-02 -0.64804E-03 1400 0.124E-01 0.418E-01
DAV: 5 -0.206684061833E+04 0.12135E-02 -0.72182E-03 1384 0.121E-01 0.277E-01
DAV: 6 -0.206684057999E+04 0.38349E-04 -0.49744E-03 1400 0.983E-02 0.260E-01
DAV: 7 -0.206684032679E+04 0.25320E-03 -0.25646E-03 1376 0.729E-02 0.182E-01
DAV: 8 -0.206683996439E+04 0.36240E-03 -0.91402E-04 1304 0.480E-02 0.685E-02
DAV: 9 -0.206683993736E+04 0.27028E-04 -0.29031E-04 1112 0.220E-02 0.503E-02
DAV: 10 -0.206683994338E+04 -0.60191E-05 -0.14755E-04 1104 0.176E-02 0.520E-02
DAV: 11 -0.206683991799E+04 0.25382E-04 -0.62081E-05 1040 0.133E-02 0.185E-02
DAV: 12 -0.206683991824E+04 -0.24808E-06 -0.16716E-05 824 0.745E-03
37 F= -.20668399E+04 E0= -.20668583E+04 d E =-.419196E-01
curvature: -1.20 expect dE=-0.112E+00 dE for cont linesearch -0.113E-04
trial: gam= 0.71251 g(F)= 0.934E-01 g(S)= 0.000E+00 ort = 0.212E-02 (trialstep = 0.452E+00)
search vector abs. value= 0.337E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206686002101E+04 -0.20103E-01 -0.98448E+00 1280 0.330E+00 0.568E-01
DAV: 2 -0.206689101416E+04 -0.30993E-01 -0.17111E-01 1384 0.595E-01 0.145E+00
DAV: 3 -0.206687169979E+04 0.19314E-01 -0.56641E-02 1376 0.396E-01 0.531E-01
DAV: 4 -0.206687422080E+04 -0.25210E-02 -0.22483E-02 1392 0.213E-01 0.729E-01
DAV: 5 -0.206687096026E+04 0.32605E-02 -0.26404E-02 1384 0.205E-01 0.481E-01
DAV: 6 -0.206686993425E+04 0.10260E-02 -0.14810E-02 1384 0.162E-01 0.336E-01
DAV: 7 -0.206686996624E+04 -0.31983E-04 -0.60709E-03 1376 0.118E-01 0.328E-01
DAV: 8 -0.206686893911E+04 0.10271E-02 -0.29437E-03 1376 0.872E-02 0.158E-01
DAV: 9 -0.206686875002E+04 0.18908E-03 -0.99842E-04 1272 0.446E-02 0.854E-02
DAV: 10 -0.206686875138E+04 -0.13549E-05 -0.32553E-04 1152 0.304E-02 0.816E-02
DAV: 11 -0.206686868727E+04 0.64104E-04 -0.17102E-04 1160 0.228E-02 0.348E-02
DAV: 12 -0.206686868073E+04 0.65398E-05 -0.57146E-05 1048 0.137E-02
38 F= -.20668687E+04 E0= -.20668857E+04 d E =-.287625E-01
trial-energy change: -0.028762 1 .order -0.028657 -0.042966 -0.014347
step: 0.6721(harm= 0.6793) dis= 0.01569 next Energy= -2066.872174 (dE=-0.323E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206687029321E+04 -0.16059E-02 -0.23189E+00 1280 0.160E+00 0.278E-01
DAV: 2 -0.206687771372E+04 -0.74205E-02 -0.40352E-02 1384 0.290E-01 0.714E-01
DAV: 3 -0.206687303474E+04 0.46790E-02 -0.13268E-02 1368 0.194E-01 0.259E-01
DAV: 4 -0.206687365716E+04 -0.62242E-03 -0.52683E-03 1400 0.104E-01 0.357E-01
DAV: 5 -0.206687289789E+04 0.75928E-03 -0.62384E-03 1384 0.100E-01 0.236E-01
DAV: 6 -0.206687262973E+04 0.26816E-03 -0.35397E-03 1392 0.796E-02 0.160E-01
DAV: 7 -0.206687269118E+04 -0.61447E-04 -0.14574E-03 1384 0.586E-02 0.169E-01
DAV: 8 -0.206687241288E+04 0.27830E-03 -0.73097E-04 1192 0.437E-02 0.754E-02
DAV: 9 -0.206687237099E+04 0.41892E-04 -0.22403E-04 1080 0.214E-02 0.407E-02
DAV: 10 -0.206687237524E+04 -0.42468E-05 -0.81454E-05 1080 0.148E-02
39 F= -.20668724E+04 E0= -.20668886E+04 d E =-.324570E-01
curvature: -1.21 expect dE=-0.117E+00 dE for cont linesearch -0.300E-05
trial: gam= 1.05368 g(F)= 0.969E-01 g(S)= 0.000E+00 ort = 0.917E-03 (trialstep = 0.354E+00)
search vector abs. value= 0.473E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206689286169E+04 -0.20491E-01 -0.84103E+00 1280 0.299E+00 0.531E-01
DAV: 2 -0.206692404688E+04 -0.31185E-01 -0.15637E-01 1392 0.555E-01 0.152E+00
DAV: 3 -0.206690328665E+04 0.20760E-01 -0.65888E-02 1392 0.397E-01 0.542E-01
DAV: 4 -0.206690478105E+04 -0.14944E-02 -0.25276E-02 1416 0.202E-01 0.657E-01
DAV: 5 -0.206690242268E+04 0.23584E-02 -0.23014E-02 1408 0.189E-01 0.458E-01
DAV: 6 -0.206690096421E+04 0.14585E-02 -0.10333E-02 1408 0.147E-01 0.265E-01
DAV: 7 -0.206690165408E+04 -0.68987E-03 -0.48412E-03 1408 0.108E-01 0.355E-01
DAV: 8 -0.206690052363E+04 0.11305E-02 -0.32166E-03 1408 0.888E-02 0.164E-01
DAV: 9 -0.206690027078E+04 0.25285E-03 -0.92604E-04 1272 0.447E-02 0.694E-02
DAV: 10 -0.206690026509E+04 0.56825E-05 -0.20073E-04 1120 0.251E-02 0.636E-02
DAV: 11 -0.206690023610E+04 0.28995E-04 -0.12024E-04 1112 0.197E-02 0.370E-02
DAV: 12 -0.206690022593E+04 0.10172E-04 -0.53580E-05 1064 0.142E-02 0.259E-02
DAV: 13 -0.206690022260E+04 0.33223E-05 -0.18255E-05 880 0.856E-03
40 F= -.20669002E+04 E0= -.20669145E+04 d E =-.278474E-01
trial-energy change: -0.027847 1 .order -0.027724 -0.034626 -0.020823
step: 0.8280(harm= 0.8874) dis= 0.02467 next Energy= -2066.914475 (dE=-0.421E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206690247924E+04 -0.22533E-02 -0.15116E+01 1280 0.401E+00 0.712E-01
DAV: 2 -0.206695783933E+04 -0.55360E-01 -0.27729E-01 1392 0.742E-01 0.202E+00
DAV: 3 -0.206692122722E+04 0.36612E-01 -0.11470E-01 1384 0.530E-01 0.730E-01
DAV: 4 -0.206692405094E+04 -0.28237E-02 -0.45730E-02 1424 0.273E-01 0.893E-01
DAV: 5 -0.206691953840E+04 0.45125E-02 -0.41287E-02 1416 0.254E-01 0.610E-01
DAV: 6 -0.206691694738E+04 0.25910E-02 -0.18271E-02 1416 0.198E-01 0.356E-01
DAV: 7 -0.206691824903E+04 -0.13016E-02 -0.91711E-03 1424 0.147E-01 0.483E-01
DAV: 8 -0.206691614966E+04 0.20994E-02 -0.58065E-03 1424 0.121E-01 0.220E-01
DAV: 9 -0.206691568490E+04 0.46476E-03 -0.15526E-03 1360 0.598E-02 0.910E-02
DAV: 10 -0.206691568359E+04 0.13061E-05 -0.35293E-04 1184 0.338E-02 0.895E-02
DAV: 11 -0.206691562025E+04 0.63341E-04 -0.21307E-04 1208 0.265E-02 0.477E-02
DAV: 12 -0.206691560271E+04 0.17540E-04 -0.86174E-05 1096 0.185E-02 0.328E-02
DAV: 13 -0.206691559823E+04 0.44794E-05 -0.31538E-05 976 0.111E-02
41 F= -.20669156E+04 E0= -.20669274E+04 d E =-.432230E-01
curvature: -2.12 expect dE=-0.242E+00 dE for cont linesearch -0.123E-03
trial: gam= 1.12138 g(F)= 0.114E+00 g(S)= 0.000E+00 ort = 0.525E-02 (trialstep = 0.294E+00)
search vector abs. value= 0.721E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206693600997E+04 -0.20407E-01 -0.88891E+00 1280 0.307E+00 0.539E-01
DAV: 2 -0.206696921053E+04 -0.33201E-01 -0.16667E-01 1400 0.572E-01 0.156E+00
DAV: 3 -0.206694742881E+04 0.21782E-01 -0.72078E-02 1392 0.408E-01 0.568E-01
DAV: 4 -0.206694867806E+04 -0.12492E-02 -0.26719E-02 1408 0.208E-01 0.663E-01
DAV: 5 -0.206694614841E+04 0.25296E-02 -0.21332E-02 1408 0.189E-01 0.444E-01
DAV: 6 -0.206694491460E+04 0.12338E-02 -0.10240E-02 1400 0.153E-01 0.292E-01
DAV: 7 -0.206694579758E+04 -0.88299E-03 -0.62913E-03 1400 0.116E-01 0.400E-01
DAV: 8 -0.206694430911E+04 0.14885E-02 -0.38338E-03 1408 0.968E-02 0.159E-01
DAV: 9 -0.206694406328E+04 0.24584E-03 -0.78306E-04 1328 0.436E-02 0.642E-02
DAV: 10 -0.206694407088E+04 -0.75992E-05 -0.18204E-04 1128 0.251E-02 0.676E-02
DAV: 11 -0.206694403193E+04 0.38951E-04 -0.11345E-04 1112 0.201E-02 0.324E-02
DAV: 12 -0.206694402651E+04 0.54184E-05 -0.41764E-05 1064 0.135E-02
42 F= -.20669440E+04 E0= -.20669537E+04 d E =-.284283E-01
trial-energy change: -0.028428 1 .order -0.028274 -0.035346 -0.021202
step: 0.6781(harm= 0.7359) dis= 0.02738 next Energy= -2066.958180 (dE=-0.426E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206694586441E+04 -0.18325E-02 -0.15096E+01 1280 0.401E+00 0.709E-01
DAV: 2 -0.206700301801E+04 -0.57154E-01 -0.28901E-01 1392 0.747E-01 0.206E+00
DAV: 3 -0.206696568886E+04 0.37329E-01 -0.13113E-01 1392 0.537E-01 0.770E-01
DAV: 4 -0.206696736872E+04 -0.16799E-02 -0.46511E-02 1424 0.276E-01 0.864E-01
DAV: 5 -0.206696325882E+04 0.41099E-02 -0.35122E-02 1400 0.249E-01 0.590E-01
DAV: 6 -0.206696092574E+04 0.23331E-02 -0.16951E-02 1400 0.202E-01 0.378E-01
DAV: 7 -0.206696271894E+04 -0.17932E-02 -0.11622E-02 1408 0.155E-01 0.542E-01
DAV: 8 -0.206695997339E+04 0.27455E-02 -0.69121E-03 1416 0.132E-01 0.213E-01
DAV: 9 -0.206695951390E+04 0.45949E-03 -0.13481E-03 1376 0.589E-02 0.856E-02
DAV: 10 -0.206695951664E+04 -0.27404E-05 -0.30552E-04 1216 0.332E-02 0.865E-02
DAV: 11 -0.206695945501E+04 0.61631E-04 -0.18857E-04 1200 0.262E-02 0.441E-02
DAV: 12 -0.206695944252E+04 0.12496E-04 -0.70382E-05 1104 0.183E-02 0.339E-02
DAV: 13 -0.206695943739E+04 0.51264E-05 -0.29974E-05 968 0.111E-02
43 F= -.20669594E+04 E0= -.20669664E+04 d E =-.438392E-01
curvature: -2.17 expect dE=-0.214E+00 dE for cont linesearch -0.146E-03
trial: gam= 0.83539 g(F)= 0.986E-01 g(S)= 0.000E+00 ort = 0.696E-02 (trialstep = 0.371E+00)
search vector abs. value= 0.614E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206697835063E+04 -0.18908E-01 -0.12142E+01 1280 0.352E+00 0.626E-01
DAV: 2 -0.206702248931E+04 -0.44139E-01 -0.22474E-01 1384 0.661E-01 0.178E+00
DAV: 3 -0.206699406452E+04 0.28425E-01 -0.93315E-02 1384 0.467E-01 0.660E-01
DAV: 4 -0.206699552040E+04 -0.14559E-02 -0.32282E-02 1432 0.238E-01 0.760E-01
DAV: 5 -0.206699280476E+04 0.27156E-02 -0.26676E-02 1408 0.219E-01 0.545E-01
DAV: 6 -0.206699072790E+04 0.20769E-02 -0.14597E-02 1400 0.187E-01 0.346E-01
DAV: 7 -0.206699225406E+04 -0.15262E-02 -0.10983E-02 1408 0.143E-01 0.495E-01
DAV: 8 -0.206698999179E+04 0.22623E-02 -0.67250E-03 1416 0.123E-01 0.209E-01
DAV: 9 -0.206698953382E+04 0.45798E-03 -0.11612E-03 1352 0.538E-02 0.641E-02
DAV: 10 -0.206698954642E+04 -0.12608E-04 -0.22094E-04 1176 0.275E-02 0.757E-02
DAV: 11 -0.206698949445E+04 0.51978E-04 -0.14396E-04 1136 0.222E-02 0.330E-02
DAV: 12 -0.206698949279E+04 0.16582E-05 -0.54323E-05 1088 0.153E-02
44 F= -.20669895E+04 E0= -.20669942E+04 d E =-.300554E-01
trial-energy change: -0.030055 1 .order -0.029825 -0.038772 -0.020879
step: 0.7462(harm= 0.8044) dis= 0.03448 next Energy= -2067.000277 (dE=-0.408E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206698976180E+04 -0.26735E-03 -0.12395E+01 1280 0.355E+00 0.639E-01
DAV: 2 -0.206703492006E+04 -0.45158E-01 -0.22891E-01 1384 0.670E-01 0.179E+00
DAV: 3 -0.206700618515E+04 0.28735E-01 -0.97507E-02 1384 0.478E-01 0.702E-01
DAV: 4 -0.206700725114E+04 -0.10660E-02 -0.33995E-02 1416 0.245E-01 0.766E-01
DAV: 5 -0.206700465931E+04 0.25918E-02 -0.27073E-02 1400 0.224E-01 0.562E-01
DAV: 6 -0.206700237405E+04 0.22853E-02 -0.15572E-02 1408 0.190E-01 0.353E-01
DAV: 7 -0.206700417308E+04 -0.17990E-02 -0.12431E-02 1416 0.148E-01 0.522E-01
DAV: 8 -0.206700164316E+04 0.25299E-02 -0.74900E-03 1432 0.129E-01 0.212E-01
DAV: 9 -0.206700116015E+04 0.48301E-03 -0.11889E-03 1360 0.550E-02 0.659E-02
DAV: 10 -0.206700117973E+04 -0.19583E-04 -0.24707E-04 1184 0.278E-02 0.813E-02
DAV: 11 -0.206700112497E+04 0.54761E-04 -0.16916E-04 1184 0.234E-02 0.407E-02
DAV: 12 -0.206700111878E+04 0.61902E-05 -0.71357E-05 1080 0.161E-02
45 F= -.20670011E+04 E0= -.20670037E+04 d E =-.416814E-01
curvature: -2.32 expect dE=-0.276E+00 dE for cont linesearch -0.679E-04
trial: gam= 1.12305 g(F)= 0.119E+00 g(S)= 0.000E+00 ort = 0.424E-02 (trialstep = 0.303E+00)
search vector abs. value= 0.902E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206701962806E+04 -0.18503E-01 -0.12028E+01 1272 0.343E+00 0.606E-01
DAV: 2 -0.206705972435E+04 -0.40096E-01 -0.20947E-01 1384 0.640E-01 0.164E+00
DAV: 3 -0.206703479565E+04 0.24929E-01 -0.74100E-02 1368 0.440E-01 0.608E-01
DAV: 4 -0.206703642820E+04 -0.16325E-02 -0.24888E-02 1440 0.223E-01 0.733E-01
DAV: 5 -0.206703438227E+04 0.20459E-02 -0.23525E-02 1424 0.211E-01 0.563E-01
DAV: 6 -0.206703209635E+04 0.22859E-02 -0.15356E-02 1416 0.187E-01 0.339E-01
DAV: 7 -0.206703374753E+04 -0.16512E-02 -0.12575E-02 1408 0.145E-01 0.502E-01
DAV: 8 -0.206703143046E+04 0.23171E-02 -0.78006E-03 1424 0.124E-01 0.213E-01
DAV: 9 -0.206703095379E+04 0.47668E-03 -0.12176E-03 1360 0.531E-02 0.598E-02
DAV: 10 -0.206703096430E+04 -0.10512E-04 -0.21295E-04 1160 0.251E-02 0.733E-02
DAV: 11 -0.206703091905E+04 0.45250E-04 -0.14768E-04 1192 0.216E-02 0.367E-02
DAV: 12 -0.206703091820E+04 0.84980E-06 -0.69936E-05 1080 0.153E-02
46 F= -.20670309E+04 E0= -.20670323E+04 d E =-.297994E-01
trial-energy change: -0.029799 1 .order -0.029569 -0.037544 -0.021595
step: 0.6500(harm= 0.7142) dis= 0.03983 next Energy= -2067.043594 (dE=-0.425E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206702989472E+04 0.10243E-02 -0.15698E+01 1272 0.391E+00 0.693E-01
DAV: 2 -0.206708108578E+04 -0.51191E-01 -0.27195E-01 1392 0.726E-01 0.184E+00
DAV: 3 -0.206704993982E+04 0.31146E-01 -0.94944E-02 1368 0.498E-01 0.714E-01
DAV: 4 -0.206705208255E+04 -0.21427E-02 -0.33878E-02 1440 0.259E-01 0.853E-01
DAV: 5 -0.206704922181E+04 0.28607E-02 -0.32224E-02 1424 0.245E-01 0.644E-01
DAV: 6 -0.206704617991E+04 0.30419E-02 -0.20375E-02 1416 0.214E-01 0.390E-01
DAV: 7 -0.206704850114E+04 -0.23212E-02 -0.17089E-02 1424 0.166E-01 0.589E-01
DAV: 8 -0.206704528049E+04 0.32206E-02 -0.10418E-02 1424 0.145E-01 0.234E-01
DAV: 9 -0.206704468353E+04 0.59697E-03 -0.15206E-03 1392 0.602E-02 0.687E-02
DAV: 10 -0.206704469551E+04 -0.11985E-04 -0.27705E-04 1224 0.292E-02 0.834E-02
DAV: 11 -0.206704464219E+04 0.53322E-04 -0.20840E-04 1248 0.250E-02 0.465E-02
DAV: 12 -0.206704463533E+04 0.68633E-05 -0.10665E-04 1104 0.183E-02 0.398E-02
DAV: 13 -0.206704462586E+04 0.94666E-05 -0.43101E-05 992 0.126E-02
47 F= -.20670446E+04 E0= -.20670449E+04 d E =-.435071E-01
curvature: -2.54 expect dE=-0.232E+00 dE for cont linesearch -0.114E-03
trial: gam= 0.59694 g(F)= 0.913E-01 g(S)= 0.000E+00 ort = 0.635E-02 (trialstep = 0.373E+00)
search vector abs. value= 0.420E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206706416850E+04 -0.19533E-01 -0.84772E+00 1280 0.289E+00 0.489E-01
DAV: 2 -0.206709003884E+04 -0.25870E-01 -0.14232E-01 1400 0.525E-01 0.129E+00
DAV: 3 -0.206707410027E+04 0.15939E-01 -0.40082E-02 1384 0.339E-01 0.408E-01
DAV: 4 -0.206707513092E+04 -0.10306E-02 -0.11304E-02 1432 0.175E-01 0.502E-01
DAV: 5 -0.206707385956E+04 0.12714E-02 -0.14264E-02 1432 0.167E-01 0.433E-01
DAV: 6 -0.206707343507E+04 0.42449E-03 -0.14079E-02 1416 0.145E-01 0.368E-01
DAV: 7 -0.206707328930E+04 0.14577E-03 -0.62065E-03 1392 0.108E-01 0.313E-01
DAV: 8 -0.206707231518E+04 0.97412E-03 -0.22529E-03 1392 0.787E-02 0.132E-01
DAV: 9 -0.206707215905E+04 0.15613E-03 -0.58402E-04 1200 0.359E-02 0.548E-02
DAV: 10 -0.206707217245E+04 -0.13396E-04 -0.16916E-04 1112 0.225E-02 0.633E-02
DAV: 11 -0.206707213565E+04 0.36803E-04 -0.10372E-04 1088 0.180E-02 0.261E-02
DAV: 12 -0.206707213619E+04 -0.53984E-06 -0.41274E-05 1016 0.119E-02
48 F= -.20670721E+04 E0= -.20670722E+04 d E =-.275103E-01
trial-energy change: -0.027510 1 .order -0.027392 -0.035439 -0.019346
step: 0.7829(harm= 0.8208) dis= 0.03684 next Energy= -2067.082939 (dE=-0.383E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206707401709E+04 -0.18814E-02 -0.10269E+01 1288 0.318E+00 0.540E-01
DAV: 2 -0.206710550331E+04 -0.31486E-01 -0.17302E-01 1400 0.580E-01 0.142E+00
DAV: 3 -0.206708601694E+04 0.19486E-01 -0.48926E-02 1384 0.375E-01 0.447E-01
DAV: 4 -0.206708707593E+04 -0.10590E-02 -0.12726E-02 1432 0.190E-01 0.533E-01
DAV: 5 -0.206708529440E+04 0.17815E-02 -0.14024E-02 1416 0.178E-01 0.425E-01
DAV: 6 -0.206708557559E+04 -0.28120E-03 -0.16856E-02 1424 0.158E-01 0.446E-01
DAV: 7 -0.206708506691E+04 0.50868E-03 -0.91063E-03 1408 0.125E-01 0.350E-01
DAV: 8 -0.206708383842E+04 0.12285E-02 -0.26520E-03 1400 0.847E-02 0.135E-01
DAV: 9 -0.206708368318E+04 0.15525E-03 -0.63722E-04 1240 0.376E-02 0.628E-02
DAV: 10 -0.206708370152E+04 -0.18339E-04 -0.24449E-04 1120 0.252E-02 0.734E-02
DAV: 11 -0.206708365213E+04 0.49385E-04 -0.14842E-04 1120 0.199E-02 0.307E-02
DAV: 12 -0.206708365171E+04 0.41775E-06 -0.57679E-05 1072 0.133E-02
49 F= -.20670837E+04 E0= -.20670835E+04 d E =-.390259E-01
curvature: -1.80 expect dE=-0.210E+00 dE for cont linesearch -0.524E-04
trial: gam= 1.23026 g(F)= 0.117E+00 g(S)= 0.000E+00 ort = 0.350E-02 (trialstep = 0.251E+00)
search vector abs. value= 0.762E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206710179367E+04 -0.18142E-01 -0.69559E+00 1280 0.261E+00 0.433E-01
DAV: 2 -0.206712174226E+04 -0.19949E-01 -0.11315E-01 1400 0.460E-01 0.112E+00
DAV: 3 -0.206710983881E+04 0.11903E-01 -0.31596E-02 1384 0.300E-01 0.370E-01
DAV: 4 -0.206711124093E+04 -0.14021E-02 -0.12736E-02 1424 0.162E-01 0.524E-01
DAV: 5 -0.206711006283E+04 0.11781E-02 -0.15114E-02 1408 0.158E-01 0.436E-01
DAV: 6 -0.206710887119E+04 0.11916E-02 -0.80582E-03 1416 0.128E-01 0.247E-01
DAV: 7 -0.206710899328E+04 -0.12209E-03 -0.28577E-03 1400 0.874E-02 0.246E-01
DAV: 8 -0.206710832052E+04 0.67277E-03 -0.13374E-03 1392 0.641E-02 0.857E-02
DAV: 9 -0.206710826990E+04 0.50620E-04 -0.31187E-04 1136 0.243E-02 0.499E-02
DAV: 10 -0.206710828381E+04 -0.13918E-04 -0.15678E-04 1128 0.195E-02 0.577E-02
DAV: 11 -0.206710824947E+04 0.34348E-04 -0.80883E-05 1104 0.156E-02 0.190E-02
DAV: 12 -0.206710825481E+04 -0.53439E-05 -0.24460E-05 912 0.897E-03
50 F= -.20671083E+04 E0= -.20671086E+04 d E =-.246031E-01
trial-energy change: -0.024603 1 .order -0.024501 -0.030374 -0.018628
step: 0.6047(harm= 0.6492) dis= 0.03901 next Energy= -2067.121661 (dE=-0.380E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206711009377E+04 -0.18443E-02 -0.13806E+01 1280 0.367E+00 0.610E-01
DAV: 2 -0.206714973824E+04 -0.39644E-01 -0.22378E-01 1408 0.648E-01 0.158E+00
DAV: 3 -0.206712593813E+04 0.23800E-01 -0.60940E-02 1392 0.421E-01 0.512E-01
DAV: 4 -0.206712851272E+04 -0.25746E-02 -0.22574E-02 1424 0.224E-01 0.715E-01
DAV: 5 -0.206712637417E+04 0.21385E-02 -0.28206E-02 1416 0.221E-01 0.611E-01
DAV: 6 -0.206712421220E+04 0.21620E-02 -0.17126E-02 1408 0.181E-01 0.365E-01
DAV: 7 -0.206712429497E+04 -0.82772E-04 -0.58058E-03 1400 0.123E-01 0.347E-01
DAV: 8 -0.206712298716E+04 0.13078E-02 -0.25581E-03 1400 0.885E-02 0.122E-01
DAV: 9 -0.206712287562E+04 0.11154E-03 -0.57067E-04 1184 0.348E-02 0.701E-02
DAV: 10 -0.206712289955E+04 -0.23933E-04 -0.30013E-04 1152 0.274E-02 0.800E-02
DAV: 11 -0.206712283807E+04 0.61476E-04 -0.20341E-04 1136 0.226E-02 0.354E-02
DAV: 12 -0.206712283914E+04 -0.10670E-05 -0.78579E-05 1080 0.144E-02
51 F= -.20671228E+04 E0= -.20671240E+04 d E =-.391874E-01
curvature: -2.02 expect dE=-0.160E+00 dE for cont linesearch -0.136E-03
trial: gam= 0.62150 g(F)= 0.793E-01 g(S)= 0.000E+00 ort = 0.717E-02 (trialstep = 0.322E+00)
search vector abs. value= 0.382E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206713867972E+04 -0.15842E-01 -0.56803E+00 1280 0.243E+00 0.390E-01
DAV: 2 -0.206715392626E+04 -0.15247E-01 -0.90141E-02 1400 0.417E-01 0.965E-01
DAV: 3 -0.206714522228E+04 0.87040E-02 -0.22147E-02 1408 0.267E-01 0.339E-01
DAV: 4 -0.206714623247E+04 -0.10102E-02 -0.82758E-03 1400 0.140E-01 0.473E-01
DAV: 5 -0.206714512342E+04 0.11091E-02 -0.97788E-03 1408 0.137E-01 0.364E-01
DAV: 6 -0.206714458911E+04 0.53431E-03 -0.64252E-03 1392 0.117E-01 0.260E-01
DAV: 7 -0.206714485027E+04 -0.26116E-03 -0.45312E-03 1408 0.930E-02 0.298E-01
DAV: 8 -0.206714396081E+04 0.88946E-03 -0.24477E-03 1392 0.683E-02 0.883E-02
DAV: 9 -0.206714389668E+04 0.64137E-04 -0.35115E-04 1128 0.265E-02 0.512E-02
DAV: 10 -0.206714390869E+04 -0.12016E-04 -0.18347E-04 1088 0.204E-02 0.581E-02
DAV: 11 -0.206714387621E+04 0.32485E-04 -0.99465E-05 1072 0.156E-02 0.218E-02
DAV: 12 -0.206714387683E+04 -0.62222E-06 -0.24665E-05 872 0.901E-03
52 F= -.20671439E+04 E0= -.20671460E+04 d E =-.210377E-01
trial-energy change: -0.021038 1 .order -0.020930 -0.026947 -0.014912
step: 0.6797(harm= 0.7204) dis= 0.02722 next Energy= -2067.152320 (dE=-0.295E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206714667164E+04 -0.27954E-02 -0.70308E+00 1280 0.270E+00 0.435E-01
DAV: 2 -0.206716549524E+04 -0.18824E-01 -0.11102E-01 1400 0.464E-01 0.107E+00
DAV: 3 -0.206715478177E+04 0.10713E-01 -0.26802E-02 1408 0.298E-01 0.379E-01
DAV: 4 -0.206715605355E+04 -0.12718E-02 -0.97462E-03 1408 0.157E-01 0.529E-01
DAV: 5 -0.206715460683E+04 0.14467E-02 -0.11690E-02 1416 0.153E-01 0.399E-01
DAV: 6 -0.206715398202E+04 0.62480E-03 -0.77555E-03 1400 0.130E-01 0.290E-01
DAV: 7 -0.206715437882E+04 -0.39680E-03 -0.62990E-03 1408 0.105E-01 0.346E-01
DAV: 8 -0.206715319715E+04 0.11817E-02 -0.36334E-03 1408 0.783E-02 0.981E-02
DAV: 9 -0.206715311565E+04 0.81501E-04 -0.42915E-04 1152 0.292E-02 0.556E-02
DAV: 10 -0.206715313309E+04 -0.17442E-04 -0.21286E-04 1088 0.225E-02 0.649E-02
DAV: 11 -0.206715308895E+04 0.44140E-04 -0.11061E-04 1064 0.170E-02 0.224E-02
DAV: 12 -0.206715308991E+04 -0.96024E-06 -0.27662E-05 896 0.938E-03
53 F= -.20671531E+04 E0= -.20671563E+04 d E =-.302508E-01
curvature: -1.63 expect dE=-0.130E+00 dE for cont linesearch -0.831E-04
trial: gam= 1.01134 g(F)= 0.798E-01 g(S)= 0.000E+00 ort = 0.442E-02 (trialstep = 0.313E+00)
search vector abs. value= 0.480E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206716828849E+04 -0.15200E-01 -0.67730E+00 1280 0.261E+00 0.421E-01
DAV: 2 -0.206718611040E+04 -0.17822E-01 -0.10297E-01 1368 0.445E-01 0.105E+00
DAV: 3 -0.206717595161E+04 0.10159E-01 -0.25400E-02 1360 0.292E-01 0.374E-01
DAV: 4 -0.206717686780E+04 -0.91620E-03 -0.75580E-03 1384 0.143E-01 0.481E-01
DAV: 5 -0.206717537393E+04 0.14939E-02 -0.81245E-03 1376 0.141E-01 0.324E-01
DAV: 6 -0.206717543020E+04 -0.56272E-04 -0.59153E-03 1384 0.120E-01 0.307E-01
DAV: 7 -0.206717492492E+04 0.50528E-03 -0.33860E-03 1376 0.880E-02 0.216E-01
DAV: 8 -0.206717441401E+04 0.51091E-03 -0.12628E-03 1320 0.552E-02 0.680E-02
DAV: 9 -0.206717438676E+04 0.27254E-04 -0.23002E-04 1080 0.233E-02 0.479E-02
DAV: 10 -0.206717440711E+04 -0.20354E-04 -0.17764E-04 1096 0.187E-02 0.677E-02
DAV: 11 -0.206717436690E+04 0.40214E-04 -0.14498E-04 1064 0.163E-02 0.228E-02
DAV: 12 -0.206717436853E+04 -0.16307E-05 -0.43589E-05 864 0.880E-03
54 F= -.20671744E+04 E0= -.20671789E+04 d E =-.212786E-01
trial-energy change: -0.021279 1 .order -0.021159 -0.026418 -0.015899
step: 0.7226(harm= 0.7872) dis= 0.02647 next Energy= -2067.185013 (dE=-0.319E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206717595586E+04 -0.15890E-02 -0.11543E+01 1280 0.340E+00 0.552E-01
DAV: 2 -0.206720652691E+04 -0.30571E-01 -0.17588E-01 1368 0.582E-01 0.137E+00
DAV: 3 -0.206718902321E+04 0.17504E-01 -0.43874E-02 1368 0.382E-01 0.488E-01
DAV: 4 -0.206719061866E+04 -0.15954E-02 -0.13335E-02 1392 0.188E-01 0.632E-01
DAV: 5 -0.206718799094E+04 0.26277E-02 -0.14044E-02 1376 0.185E-01 0.421E-01
DAV: 6 -0.206718809924E+04 -0.10829E-03 -0.94145E-03 1400 0.156E-01 0.401E-01
DAV: 7 -0.206718730050E+04 0.79874E-03 -0.56063E-03 1400 0.117E-01 0.293E-01
DAV: 8 -0.206718638391E+04 0.91659E-03 -0.25358E-03 1400 0.757E-02 0.101E-01
DAV: 9 -0.206718632856E+04 0.55349E-04 -0.57798E-04 1152 0.332E-02 0.774E-02
DAV: 10 -0.206718634559E+04 -0.17025E-04 -0.42157E-04 1096 0.261E-02 0.844E-02
DAV: 11 -0.206718627680E+04 0.68783E-04 -0.24160E-04 1088 0.209E-02 0.276E-02
DAV: 12 -0.206718627834E+04 -0.15346E-05 -0.67987E-05 1016 0.118E-02
55 F= -.20671863E+04 E0= -.20671926E+04 d E =-.331884E-01
curvature: -2.20 expect dE=-0.170E+00 dE for cont linesearch -0.200E-03
trial: gam= 0.93088 g(F)= 0.774E-01 g(S)= 0.000E+00 ort = 0.660E-02 (trialstep = 0.375E+00)
search vector abs. value= 0.506E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206720099267E+04 -0.14716E-01 -0.10263E+01 1280 0.321E+00 0.525E-01
DAV: 2 -0.206722789063E+04 -0.26898E-01 -0.16218E-01 1360 0.551E-01 0.130E+00
DAV: 3 -0.206721303522E+04 0.14855E-01 -0.47345E-02 1368 0.357E-01 0.505E-01
DAV: 4 -0.206721514113E+04 -0.21059E-02 -0.20548E-02 1416 0.196E-01 0.665E-01
DAV: 5 -0.206721217613E+04 0.29650E-02 -0.22814E-02 1384 0.201E-01 0.456E-01
DAV: 6 -0.206721180181E+04 0.37432E-03 -0.12494E-02 1384 0.152E-01 0.406E-01
DAV: 7 -0.206721240990E+04 -0.60808E-03 -0.84058E-03 1392 0.129E-01 0.456E-01
DAV: 8 -0.206721035943E+04 0.20505E-02 -0.39256E-03 1392 0.995E-02 0.124E-01
DAV: 9 -0.206721021137E+04 0.14806E-03 -0.62119E-04 1200 0.376E-02 0.633E-02
DAV: 10 -0.206721022792E+04 -0.16551E-04 -0.28724E-04 1136 0.262E-02 0.723E-02
DAV: 11 -0.206721017367E+04 0.54255E-04 -0.16550E-04 1096 0.198E-02 0.291E-02
DAV: 12 -0.206721017480E+04 -0.11373E-05 -0.58449E-05 1024 0.120E-02
56 F= -.20672102E+04 E0= -.20672184E+04 d E =-.238965E-01
trial-energy change: -0.023896 1 .order -0.023721 -0.031361 -0.016080
step: 0.7237(harm= 0.7700) dis= 0.02338 next Energy= -2067.217783 (dE=-0.315E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206721071318E+04 -0.53952E-03 -0.88515E+00 1280 0.298E+00 0.490E-01
DAV: 2 -0.206723379739E+04 -0.23084E-01 -0.13969E-01 1360 0.511E-01 0.120E+00
DAV: 3 -0.206722108591E+04 0.12711E-01 -0.40566E-02 1376 0.332E-01 0.470E-01
DAV: 4 -0.206722300622E+04 -0.19203E-02 -0.17826E-02 1416 0.183E-01 0.626E-01
DAV: 5 -0.206722037509E+04 0.26311E-02 -0.19171E-02 1384 0.189E-01 0.426E-01
DAV: 6 -0.206722003481E+04 0.34028E-03 -0.10246E-02 1376 0.141E-01 0.378E-01
DAV: 7 -0.206722055096E+04 -0.51615E-03 -0.69644E-03 1384 0.120E-01 0.422E-01
DAV: 8 -0.206721878176E+04 0.17692E-02 -0.32265E-03 1384 0.922E-02 0.112E-01
DAV: 9 -0.206721866647E+04 0.11530E-03 -0.50540E-04 1184 0.344E-02 0.590E-02
DAV: 10 -0.206721868113E+04 -0.14661E-04 -0.25132E-04 1096 0.246E-02 0.668E-02
DAV: 11 -0.206721863503E+04 0.46092E-04 -0.14218E-04 1096 0.184E-02 0.271E-02
DAV: 12 -0.206721863543E+04 -0.39989E-06 -0.50925E-05 968 0.112E-02
57 F= -.20672186E+04 E0= -.20672287E+04 d E =-.323571E-01
curvature: -2.30 expect dE=-0.188E+00 dE for cont linesearch -0.103E-03
trial: gam= 1.09057 g(F)= 0.818E-01 g(S)= 0.000E+00 ort = 0.476E-02 (trialstep = 0.324E+00)
search vector abs. value= 0.693E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206723187222E+04 -0.13237E-01 -0.10568E+01 1280 0.321E+00 0.540E-01
DAV: 2 -0.206726014841E+04 -0.28276E-01 -0.17328E-01 1376 0.552E-01 0.135E+00
DAV: 3 -0.206724490264E+04 0.15246E-01 -0.61056E-02 1368 0.369E-01 0.578E-01
DAV: 4 -0.206724695346E+04 -0.20508E-02 -0.23706E-02 1416 0.212E-01 0.706E-01
DAV: 5 -0.206724361032E+04 0.33431E-02 -0.20707E-02 1384 0.206E-01 0.490E-01
DAV: 6 -0.206724263188E+04 0.97844E-03 -0.96574E-03 1376 0.149E-01 0.367E-01
DAV: 7 -0.206724342775E+04 -0.79586E-03 -0.64224E-03 1392 0.127E-01 0.435E-01
DAV: 8 -0.206724150077E+04 0.19270E-02 -0.34896E-03 1384 0.988E-02 0.127E-01
DAV: 9 -0.206724134276E+04 0.15801E-03 -0.62011E-04 1200 0.380E-02 0.590E-02
DAV: 10 -0.206724136244E+04 -0.19685E-04 -0.26064E-04 1128 0.255E-02 0.715E-02
DAV: 11 -0.206724131191E+04 0.50531E-04 -0.16378E-04 1096 0.199E-02 0.324E-02
DAV: 12 -0.206724131118E+04 0.72658E-06 -0.55846E-05 1064 0.127E-02
58 F= -.20672413E+04 E0= -.20672536E+04 d E =-.226757E-01
trial-energy change: -0.022676 1 .order -0.022499 -0.028219 -0.016779
step: 0.7189(harm= 0.8001) dis= 0.03053 next Energy= -2067.251835 (dE=-0.332E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206723927084E+04 0.20411E-02 -0.15640E+01 1280 0.390E+00 0.662E-01
DAV: 2 -0.206728090680E+04 -0.41636E-01 -0.25503E-01 1376 0.672E-01 0.164E+00
DAV: 3 -0.206725850526E+04 0.22402E-01 -0.87046E-02 1360 0.448E-01 0.697E-01
DAV: 4 -0.206726169846E+04 -0.31932E-02 -0.32374E-02 1416 0.259E-01 0.865E-01
DAV: 5 -0.206725664315E+04 0.50553E-02 -0.29593E-02 1400 0.253E-01 0.595E-01
DAV: 6 -0.206725525949E+04 0.13837E-02 -0.14380E-02 1384 0.183E-01 0.454E-01
DAV: 7 -0.206725632469E+04 -0.10652E-02 -0.98113E-03 1392 0.155E-01 0.525E-01
DAV: 8 -0.206725351491E+04 0.28098E-02 -0.51184E-03 1384 0.120E-01 0.157E-01
DAV: 9 -0.206725327095E+04 0.24397E-03 -0.90039E-04 1296 0.461E-02 0.697E-02
DAV: 10 -0.206725330734E+04 -0.36392E-04 -0.39433E-04 1152 0.311E-02 0.885E-02
DAV: 11 -0.206725322786E+04 0.79479E-04 -0.24049E-04 1152 0.243E-02 0.388E-02
DAV: 12 -0.206725322633E+04 0.15289E-05 -0.79989E-05 1088 0.150E-02
59 F= -.20672532E+04 E0= -.20672683E+04 d E =-.345909E-01
curvature: -3.10 expect dE=-0.237E+00 dE for cont linesearch -0.240E-03
trial: gam= 0.85273 g(F)= 0.766E-01 g(S)= 0.000E+00 ort = 0.734E-02 (trialstep = 0.403E+00)
search vector abs. value= 0.593E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206726683362E+04 -0.13606E-01 -0.13992E+01 1280 0.371E+00 0.648E-01
DAV: 2 -0.206730773748E+04 -0.40904E-01 -0.24290E-01 1384 0.653E-01 0.167E+00
DAV: 3 -0.206728475634E+04 0.22981E-01 -0.96114E-02 1368 0.453E-01 0.713E-01
DAV: 4 -0.206728701314E+04 -0.22568E-02 -0.30946E-02 1424 0.255E-01 0.822E-01
DAV: 5 -0.206728251967E+04 0.44935E-02 -0.26802E-02 1408 0.238E-01 0.575E-01
DAV: 6 -0.206728104061E+04 0.14791E-02 -0.13296E-02 1392 0.175E-01 0.416E-01
DAV: 7 -0.206728195073E+04 -0.91012E-03 -0.81125E-03 1400 0.146E-01 0.482E-01
DAV: 8 -0.206727957622E+04 0.23745E-02 -0.39272E-03 1392 0.113E-01 0.153E-01
DAV: 9 -0.206727934573E+04 0.23048E-03 -0.79724E-04 1280 0.444E-02 0.645E-02
DAV: 10 -0.206727939306E+04 -0.47327E-04 -0.38183E-04 1160 0.301E-02 0.906E-02
DAV: 11 -0.206727931202E+04 0.81042E-04 -0.24356E-04 1152 0.244E-02 0.378E-02
DAV: 12 -0.206727930974E+04 0.22765E-05 -0.71769E-05 1072 0.145E-02
60 F= -.20672793E+04 E0= -.20672967E+04 d E =-.260834E-01
trial-energy change: -0.026083 1 .order -0.025865 -0.033419 -0.018311
step: 0.8188(harm= 0.8920) dis= 0.03507 next Energy= -2067.288983 (dE=-0.358E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206727678842E+04 0.25236E-02 -0.14853E+01 1280 0.383E+00 0.667E-01
DAV: 2 -0.206731913647E+04 -0.42348E-01 -0.25342E-01 1384 0.670E-01 0.168E+00
DAV: 3 -0.206729549509E+04 0.23641E-01 -0.98836E-02 1376 0.460E-01 0.712E-01
DAV: 4 -0.206729828073E+04 -0.27856E-02 -0.35154E-02 1424 0.261E-01 0.848E-01
DAV: 5 -0.206729328450E+04 0.49962E-02 -0.30917E-02 1416 0.248E-01 0.578E-01
DAV: 6 -0.206729206422E+04 0.12203E-02 -0.15009E-02 1400 0.181E-01 0.447E-01
DAV: 7 -0.206729275727E+04 -0.69305E-03 -0.89206E-03 1408 0.151E-01 0.487E-01
DAV: 8 -0.206729032678E+04 0.24305E-02 -0.39666E-03 1392 0.115E-01 0.156E-01
DAV: 9 -0.206729008626E+04 0.24053E-03 -0.81373E-04 1264 0.448E-02 0.648E-02
DAV: 10 -0.206729013677E+04 -0.50509E-04 -0.39704E-04 1160 0.307E-02 0.921E-02
DAV: 11 -0.206729005226E+04 0.84505E-04 -0.25414E-04 1176 0.250E-02 0.379E-02
DAV: 12 -0.206729005120E+04 0.10655E-05 -0.80697E-05 1080 0.149E-02
61 F= -.20672901E+04 E0= -.20673099E+04 d E =-.368249E-01
curvature: -3.12 expect dE=-0.348E+00 dE for cont linesearch -0.137E-03
trial: gam= 1.42413 g(F)= 0.111E+00 g(S)= 0.000E+00 ort = 0.510E-02 (trialstep = 0.217E+00)
search vector abs. value= 0.133E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206730504843E+04 -0.14996E-01 -0.90803E+00 1280 0.298E+00 0.523E-01
DAV: 2 -0.206733454561E+04 -0.29497E-01 -0.16261E-01 1408 0.539E-01 0.144E+00
DAV: 3 -0.206731627778E+04 0.18268E-01 -0.69060E-02 1384 0.382E-01 0.541E-01
DAV: 4 -0.206731755349E+04 -0.12757E-02 -0.21622E-02 1416 0.199E-01 0.625E-01
DAV: 5 -0.206731500832E+04 0.25452E-02 -0.18340E-02 1416 0.185E-01 0.444E-01
DAV: 6 -0.206731419203E+04 0.81630E-03 -0.90590E-03 1400 0.138E-01 0.334E-01
DAV: 7 -0.206731476695E+04 -0.57493E-03 -0.53565E-03 1408 0.118E-01 0.384E-01
DAV: 8 -0.206731327433E+04 0.14926E-02 -0.23205E-03 1392 0.912E-02 0.128E-01
DAV: 9 -0.206731311121E+04 0.16312E-03 -0.47174E-04 1176 0.356E-02 0.487E-02
DAV: 10 -0.206731313628E+04 -0.25072E-04 -0.20836E-04 1104 0.222E-02 0.669E-02
DAV: 11 -0.206731309628E+04 0.39997E-04 -0.14453E-04 1096 0.184E-02 0.307E-02
DAV: 12 -0.206731309487E+04 0.14105E-05 -0.54251E-05 1008 0.121E-02
62 F= -.20673131E+04 E0= -.20673344E+04 d E =-.230437E-01
trial-energy change: -0.023044 1 .order -0.022885 -0.025766 -0.020005
step: 0.7075(harm= 0.9709) dis= 0.05172 next Energy= -2067.337516 (dE=-0.475E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206730103003E+04 0.12066E-01 -0.46375E+01 1280 0.674E+00 0.117E+00
DAV: 2 -0.206744742144E+04 -0.14639E+00 -0.82117E-01 1408 0.121E+00 0.316E+00
DAV: 3 -0.206735806272E+04 0.89359E-01 -0.32908E-01 1392 0.859E-01 0.115E+00
DAV: 4 -0.206736409584E+04 -0.60331E-02 -0.90153E-02 1424 0.441E-01 0.135E+00
DAV: 5 -0.206735153895E+04 0.12557E-01 -0.83249E-02 1416 0.416E-01 0.951E-01
DAV: 6 -0.206734907426E+04 0.24647E-02 -0.42549E-02 1408 0.311E-01 0.793E-01
DAV: 7 -0.206735053404E+04 -0.14598E-02 -0.29056E-02 1408 0.266E-01 0.832E-01
DAV: 8 -0.206734376750E+04 0.67665E-02 -0.11837E-02 1400 0.202E-01 0.310E-01
DAV: 9 -0.206734275834E+04 0.10092E-02 -0.24295E-03 1368 0.832E-02 0.109E-01
DAV: 10 -0.206734288221E+04 -0.12387E-03 -0.10827E-03 1312 0.505E-02 0.154E-01
DAV: 11 -0.206734264736E+04 0.23485E-03 -0.79126E-04 1336 0.417E-02 0.663E-02
DAV: 12 -0.206734264041E+04 0.69542E-05 -0.29924E-04 1152 0.272E-02 0.592E-02
DAV: 13 -0.206734262734E+04 0.13071E-04 -0.12060E-04 1096 0.200E-02 0.389E-02
DAV: 14 -0.206734261924E+04 0.80939E-05 -0.41928E-05 1024 0.127E-02
63 F= -.20673426E+04 E0= -.20673668E+04 d E =-.525680E-01
curvature: -4.77 expect dE=-0.663E+00 dE for cont linesearch -0.238E-02
trial: gam= 0.93197 g(F)= 0.139E+00 g(S)= 0.000E+00 ort = 0.258E-01 (trialstep = 0.312E+00)
search vector abs. value= 0.134E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206737363766E+04 -0.31010E-01 -0.18868E+01 1288 0.433E+00 0.740E-01
DAV: 2 -0.206744305723E+04 -0.69420E-01 -0.34980E-01 1408 0.813E-01 0.223E+00
DAV: 3 -0.206739547264E+04 0.47585E-01 -0.14250E-01 1384 0.582E-01 0.667E-01
DAV: 4 -0.206739702690E+04 -0.15543E-02 -0.30084E-02 1424 0.262E-01 0.768E-01
DAV: 5 -0.206739294407E+04 0.40828E-02 -0.23953E-02 1416 0.244E-01 0.549E-01
DAV: 6 -0.206739233613E+04 0.60794E-03 -0.15463E-02 1408 0.190E-01 0.490E-01
DAV: 7 -0.206739304184E+04 -0.70570E-03 -0.12211E-02 1408 0.168E-01 0.526E-01
DAV: 8 -0.206739039377E+04 0.26481E-02 -0.48650E-03 1400 0.127E-01 0.200E-01
DAV: 9 -0.206738997963E+04 0.41414E-03 -0.99050E-04 1320 0.541E-02 0.716E-02
DAV: 10 -0.206739001099E+04 -0.31363E-04 -0.41158E-04 1152 0.309E-02 0.884E-02
DAV: 11 -0.206738994696E+04 0.64036E-04 -0.30409E-04 1160 0.253E-02 0.457E-02
DAV: 12 -0.206738994098E+04 0.59740E-05 -0.13192E-04 1112 0.185E-02 0.378E-02
DAV: 13 -0.206738993549E+04 0.54880E-05 -0.49945E-05 1016 0.135E-02
64 F= -.20673899E+04 E0= -.20674150E+04 d E =-.473163E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.047316 1 .order -0.047054 -0.050877 -0.043232
step: 1.2492(harm= 2.0784) dis= 0.10560 next Energy= -2067.464070 (dE=-0.121E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.206731825102E+04 0.71690E-01 -0.17055E+02 1288 0.130E+01 0.222E+00
DAV: 2 -0.206793524136E+04 -0.61699E+00 -0.31941E+00 1416 0.246E+00 0.637E+00
DAV: 3 -0.206752418096E+04 0.41106E+00 -0.11159E+00 1392 0.178E+00 0.184E+00
DAV: 4 -0.206752669506E+04 -0.25141E-02 -0.19980E-01 1408 0.754E-01 0.198E+00
DAV: 5 -0.206749766493E+04 0.29030E-01 -0.14146E-01 1392 0.666E-01 0.139E+00
DAV: 6 -0.206749557261E+04 0.20923E-02 -0.10181E-01 1392 0.539E-01 0.130E+00
DAV: 7 -0.206750491286E+04 -0.93402E-02 -0.12076E-01 1376 0.512E-01 0.158E+00
DAV: 8 -0.206747958261E+04 0.25330E-01 -0.51979E-02 1368 0.370E-01 0.501E-01
DAV: 9 -0.206747717409E+04 0.24085E-02 -0.77750E-03 1392 0.145E-01 0.253E-01
DAV: 10 -0.206747738652E+04 -0.21243E-03 -0.41817E-03 1424 0.967E-02 0.279E-01
DAV: 11 -0.206747664874E+04 0.73778E-03 -0.27321E-03 1416 0.768E-02 0.125E-01
DAV: 12 -0.206747659915E+04 0.49590E-04 -0.86588E-04 1432 0.522E-02 0.109E-01
DAV: 13 -0.206747653607E+04 0.63085E-04 -0.37963E-04 1320 0.396E-02 0.730E-02
DAV: 14 -0.206747651386E+04 0.22209E-04 -0.16737E-04 1136 0.259E-02 0.483E-02
DAV: 15 -0.206747649889E+04 0.14970E-04 -0.54732E-05 1088 0.159E-02 0.215E-02
DAV: 16 -0.206747650998E+04 -0.11098E-04 -0.22850E-05 976 0.889E-03 0.226E-02
DAV: 17 -0.206747651766E+04 -0.76788E-05 -0.11956E-05 912 0.689E-03
65 F= -.20674765E+04 E0= -.20675016E+04 d E =-.133898E+00
curvature: -6.67 expect dE=-0.222E+01 dE for cont linesearch -0.731E-02
ZBRENT: extrapolating
opt : 1.6082 next Energy= -2067.483401 (dE=-0.141E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)