Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C H N O
POSCAR found : 4 types and 100 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 48 x 48 x 48...
creating 32 CUFFT plans with grid size 48 x 48 x 48...
creating 32 CUFFT plans with grid size 48 x 48 x 48...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.162491714506E+04 0.16249E+04 -0.14910E+05113880 0.116E+03
DAV: 2 -0.457360225140E+03 -0.20823E+04 -0.19897E+04141189 0.296E+02
DAV: 3 -0.620282337969E+03 -0.16292E+03 -0.15888E+03137391 0.832E+01
DAV: 4 -0.625606096383E+03 -0.53238E+01 -0.52833E+01144906 0.146E+01
DAV: 5 -0.625757288497E+03 -0.15119E+00 -0.15086E+00142809 0.252E+00 0.429E+01
RMM: 6 -0.586342879737E+03 0.39414E+02 -0.78774E+01113880 0.142E+01 0.260E+01
RMM: 7 -0.580651347785E+03 0.56915E+01 -0.24368E+01113892 0.931E+00 0.183E+01
RMM: 8 -0.576642338066E+03 0.40090E+01 -0.12685E+01114161 0.642E+00 0.962E+00
RMM: 9 -0.576242932236E+03 0.39941E+00 -0.44049E+00117478 0.367E+00 0.546E+00
RMM: 10 -0.576090455732E+03 0.15248E+00 -0.95141E-01115423 0.186E+00 0.254E+00
RMM: 11 -0.576075206952E+03 0.15249E-01 -0.30468E-01117497 0.992E-01 0.128E+00
RMM: 12 -0.576068921404E+03 0.62855E-02 -0.90305E-02116787 0.567E-01 0.565E-01
RMM: 13 -0.576069810577E+03 -0.88917E-03 -0.21327E-02121121 0.271E-01 0.312E-01
RMM: 14 -0.576070415457E+03 -0.60488E-03 -0.56042E-03122640 0.136E-01 0.185E-01
RMM: 15 -0.576071178898E+03 -0.76344E-03 -0.17841E-03117646 0.807E-02 0.991E-02
RMM: 16 -0.576071504772E+03 -0.32587E-03 -0.58453E-04117275 0.489E-02 0.435E-02
RMM: 17 -0.576071576952E+03 -0.72181E-04 -0.20409E-04120149 0.275E-02 0.242E-02
RMM: 18 -0.576071585906E+03 -0.89536E-05 -0.77622E-05102564 0.154E-02
1 F= -.57607159E+03 E0= -.57606938E+03 d E =-.576072E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.200E+03 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.200E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.265094564823E+03 0.31098E+03 -0.20392E+04121305 0.346E+02 0.136E+02
RMM: 2 -0.498046249044E+03 -0.23295E+03 -0.26036E+03124331 0.119E+02 0.296E+01
RMM: 3 -0.538925594363E+03 -0.40879E+02 -0.43521E+02129150 0.458E+01 0.410E+01
RMM: 4 -0.535585911965E+03 0.33397E+01 -0.78014E+01127853 0.181E+01 0.348E+01
RMM: 5 -0.531733394912E+03 0.38525E+01 -0.32332E+01114693 0.118E+01 0.212E+01
RMM: 6 -0.531201749074E+03 0.53165E+00 -0.86010E+00120529 0.573E+00 0.139E+01
RMM: 7 -0.530889057263E+03 0.31269E+00 -0.32998E+00121725 0.288E+00 0.101E+01
RMM: 8 -0.530699652382E+03 0.18940E+00 -0.17006E+00116156 0.236E+00 0.531E+00
RMM: 9 -0.530672649072E+03 0.27003E-01 -0.42902E-01118480 0.128E+00 0.222E+00
RMM: 10 -0.530627976043E+03 0.44673E-01 -0.13753E-01117629 0.707E-01 0.103E+00
RMM: 11 -0.530625086966E+03 0.28891E-02 -0.63906E-02117851 0.454E-01 0.524E-01
RMM: 12 -0.530626823697E+03 -0.17367E-02 -0.21613E-02124063 0.248E-01 0.389E-01
RMM: 13 -0.530625312054E+03 0.15116E-02 -0.71045E-03114580 0.163E-01 0.119E-01
RMM: 14 -0.530625773357E+03 -0.46130E-03 -0.32492E-03117773 0.108E-01 0.127E-01
RMM: 15 -0.530625485291E+03 0.28807E-03 -0.64985E-04115533 0.494E-02 0.396E-02
RMM: 16 -0.530625495560E+03 -0.10270E-04 -0.37477E-04114368 0.352E-02 0.248E-02
RMM: 17 -0.530625492164E+03 0.33966E-05 -0.71500E-05 94883 0.142E-02
2 F= -.53062549E+03 E0= -.53062291E+03 d E =0.454461E+02
trial-energy change: 45.446094 1 .order 82.550867 -200.342225 365.443958
step: 0.4515(harm= 0.3541) dis= 0.33156 next Energy= -624.719188 (dE=-0.486E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.548508892715E+03 -0.17883E+02 -0.90335E+03113880 0.229E+02 0.770E+01
RMM: 2 -0.610398027968E+03 -0.61889E+02 -0.82358E+02121794 0.643E+01 0.188E+01
RMM: 3 -0.625371534966E+03 -0.14974E+02 -0.17945E+02125822 0.263E+01 0.264E+01
RMM: 4 -0.622062013084E+03 0.33095E+01 -0.19366E+01115472 0.101E+01 0.224E+01
RMM: 5 -0.621283639247E+03 0.77837E+00 -0.57585E+00118556 0.520E+00 0.175E+01
RMM: 6 -0.621049287428E+03 0.23435E+00 -0.24431E+00114403 0.326E+00 0.103E+01
RMM: 7 -0.620776655304E+03 0.27263E+00 -0.10544E+00114044 0.215E+00 0.348E+00
RMM: 8 -0.620734369488E+03 0.42286E-01 -0.50167E-01114395 0.146E+00 0.160E+00
RMM: 9 -0.620721656821E+03 0.12713E-01 -0.12353E-01122650 0.683E-01 0.908E-01
RMM: 10 -0.620715301085E+03 0.63557E-02 -0.31132E-02114980 0.372E-01 0.346E-01
RMM: 11 -0.620715234973E+03 0.66113E-04 -0.11311E-02120311 0.213E-01 0.234E-01
RMM: 12 -0.620715623493E+03 -0.38852E-03 -0.33842E-03126437 0.109E-01 0.162E-01
RMM: 13 -0.620715514261E+03 0.10923E-03 -0.20140E-03113880 0.837E-02 0.131E-01
RMM: 14 -0.620715352301E+03 0.16196E-03 -0.30462E-04114063 0.359E-02 0.309E-02
RMM: 15 -0.620715361113E+03 -0.88122E-05 -0.10032E-04109530 0.193E-02 0.119E-02
RMM: 16 -0.620715362227E+03 -0.11144E-05 -0.17793E-05 73288 0.809E-03
3 F= -.62071536E+03 E0= -.62071077E+03 d E =-.446438E+02
curvature: -0.17 expect dE=-0.189E+02 dE for cont linesearch -0.245E-01
trial: gam= 0.57287 g(F)= 0.109E+03 g(S)= 0.000E+00 ort =-0.533E+01 (trialstep = 0.890E+00)
search vector abs. value= 0.169E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.401817779664E+03 0.21890E+03 -0.15553E+04121368 0.296E+02 0.987E+01
RMM: 2 -0.529556397261E+03 -0.12774E+03 -0.14757E+03117134 0.895E+01 0.271E+01
RMM: 3 -0.545183091517E+03 -0.15627E+02 -0.23206E+02130929 0.338E+01 0.295E+01
RMM: 4 -0.544110094170E+03 0.10730E+01 -0.57190E+01125980 0.146E+01 0.199E+01
RMM: 5 -0.544391259821E+03 -0.28117E+00 -0.15077E+01120169 0.730E+00 0.954E+00
RMM: 6 -0.544373100855E+03 0.18159E-01 -0.30375E+00123555 0.345E+00 0.555E+00
RMM: 7 -0.544342715152E+03 0.30386E-01 -0.83019E-01119519 0.181E+00 0.171E+00
RMM: 8 -0.544349973980E+03 -0.72588E-02 -0.22419E-01131915 0.910E-01 0.782E-01
RMM: 9 -0.544351044333E+03 -0.10704E-02 -0.43716E-02120864 0.411E-01 0.365E-01
RMM: 10 -0.544352148292E+03 -0.11040E-02 -0.12801E-02121004 0.220E-01 0.145E-01
RMM: 11 -0.544352377533E+03 -0.22924E-03 -0.36934E-03134010 0.111E-01 0.735E-02
RMM: 12 -0.544352434926E+03 -0.57394E-04 -0.55501E-04126921 0.417E-02 0.365E-02
RMM: 13 -0.544352440972E+03 -0.60459E-05 -0.11878E-04113003 0.208E-02 0.123E-02
RMM: 14 -0.544352443135E+03 -0.21624E-05 -0.26102E-05 79060 0.938E-03
4 F= -.54435244E+03 E0= -.54437203E+03 d E =0.763629E+02
trial-energy change: 76.362919 1 .order 116.822462 -94.715093 328.360018
step: 0.3163(harm= 0.1993) dis= 0.18595 next Energy= -639.356730 (dE=-0.186E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.581618872398E+03 -0.37266E+02 -0.80060E+03114906 0.215E+02 0.586E+01
RMM: 2 -0.634057865421E+03 -0.52439E+02 -0.70086E+02133156 0.593E+01 0.242E+01
RMM: 3 -0.638579633665E+03 -0.45218E+01 -0.11041E+02122510 0.218E+01 0.257E+01
RMM: 4 -0.635934109616E+03 0.26455E+01 -0.15126E+01116782 0.890E+00 0.196E+01
RMM: 5 -0.635442619042E+03 0.49149E+00 -0.77765E+00114969 0.567E+00 0.109E+01
RMM: 6 -0.635120885997E+03 0.32173E+00 -0.13228E+00115711 0.252E+00 0.916E+00
RMM: 7 -0.635030842780E+03 0.90043E-01 -0.75226E-01114012 0.183E+00 0.324E+00
RMM: 8 -0.634980178711E+03 0.50664E-01 -0.26787E-01120230 0.989E-01 0.156E+00
RMM: 9 -0.634984337923E+03 -0.41592E-02 -0.59825E-02127772 0.470E-01 0.101E+00
RMM: 10 -0.634976695194E+03 0.76427E-02 -0.24517E-02114066 0.303E-01 0.165E-01
RMM: 11 -0.634977775304E+03 -0.10801E-02 -0.98377E-03118531 0.181E-01 0.187E-01
RMM: 12 -0.634977470293E+03 0.30501E-03 -0.14047E-03114556 0.778E-02 0.419E-02
RMM: 13 -0.634977524470E+03 -0.54177E-04 -0.49762E-04122803 0.402E-02 0.213E-02
RMM: 14 -0.634977526645E+03 -0.21742E-05 -0.11513E-04110693 0.191E-02 0.115E-02
RMM: 15 -0.634977527241E+03 -0.59615E-06 -0.19359E-05 73692 0.834E-03
5 F= -.63497753E+03 E0= -.63497278E+03 d E =-.142622E+02
curvature: -0.15 expect dE=-0.146E+02 dE for cont linesearch -0.176E+00
trial: gam= 0.82480 g(F)= 0.949E+02 g(S)= 0.000E+00 ort =-0.139E+02 (trialstep = 0.701E+00)
search vector abs. value= 0.187E+03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.518795194885E+03 0.11618E+03 -0.11080E+04114456 0.248E+02 0.867E+01
RMM: 2 -0.610337173857E+03 -0.91542E+02 -0.10488E+03121129 0.755E+01 0.214E+01
RMM: 3 -0.616817932131E+03 -0.64808E+01 -0.13770E+02116558 0.272E+01 0.257E+01
RMM: 4 -0.614918642053E+03 0.18993E+01 -0.23728E+01116092 0.116E+01 0.192E+01
RMM: 5 -0.614533844803E+03 0.38480E+00 -0.70105E+00118542 0.588E+00 0.131E+01
RMM: 6 -0.614547986787E+03 -0.14142E-01 -0.15359E+00122289 0.266E+00 0.110E+01
RMM: 7 -0.614435167739E+03 0.11282E+00 -0.86697E-01113914 0.191E+00 0.300E+00
RMM: 8 -0.614387707837E+03 0.47460E-01 -0.31858E-01114748 0.117E+00 0.142E+00
RMM: 9 -0.614398978989E+03 -0.11271E-01 -0.12173E-01119740 0.669E-01 0.141E+00
RMM: 10 -0.614382832527E+03 0.16146E-01 -0.37884E-02114569 0.382E-01 0.553E-01
RMM: 11 -0.614381554939E+03 0.12776E-02 -0.28351E-02114944 0.313E-01 0.191E-01
RMM: 12 -0.614381590711E+03 -0.35772E-04 -0.36696E-03121265 0.119E-01 0.104E-01
RMM: 13 -0.614381730902E+03 -0.14019E-03 -0.12986E-03124043 0.619E-02 0.489E-02
RMM: 14 -0.614381756694E+03 -0.25792E-04 -0.21298E-04125744 0.266E-02 0.272E-02
RMM: 15 -0.614381755399E+03 0.12952E-05 -0.46745E-05 93724 0.137E-02
6 F= -.61438176E+03 E0= -.61437469E+03 d E =0.205958E+02
trial-energy change: 20.595772 1 .order 18.632060 -58.518791 95.782911
step: 0.2535(harm= 0.2659) dis= 0.14089 next Energy= -645.465496 (dE=-0.105E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.616721074205E+03 -0.23393E+01 -0.52130E+03113880 0.173E+02 0.354E+01
RMM: 2 -0.641724494014E+03 -0.25003E+02 -0.29001E+02113881 0.393E+01 0.110E+01
RMM: 3 -0.644804602650E+03 -0.30801E+01 -0.43784E+01120004 0.145E+01 0.118E+01
RMM: 4 -0.644652322015E+03 0.15228E+00 -0.64651E+00116998 0.593E+00 0.872E+00
RMM: 5 -0.644536129447E+03 0.11619E+00 -0.15341E+00114424 0.284E+00 0.545E+00
RMM: 6 -0.644441406586E+03 0.94723E-01 -0.43555E-01117515 0.144E+00 0.305E+00
RMM: 7 -0.644427197056E+03 0.14210E-01 -0.21677E-01114019 0.102E+00 0.681E-01
RMM: 8 -0.644428888152E+03 -0.16911E-02 -0.51242E-02128390 0.452E-01 0.413E-01
RMM: 9 -0.644428237957E+03 0.65019E-03 -0.10835E-02114794 0.219E-01 0.165E-01
RMM: 10 -0.644428499651E+03 -0.26169E-03 -0.33877E-03124792 0.112E-01 0.106E-01
RMM: 11 -0.644428484627E+03 0.15023E-04 -0.57918E-04118538 0.503E-02 0.367E-02
RMM: 12 -0.644428494074E+03 -0.94464E-05 -0.18109E-04117834 0.271E-02 0.166E-02
RMM: 13 -0.644428496584E+03 -0.25105E-05 -0.43142E-05 87414 0.127E-02
7 F= -.64442850E+03 E0= -.64441844E+03 d E =-.945097E+01
curvature: -0.30 expect dE=-0.156E+02 dE for cont linesearch -0.979E-02
trial: gam= 0.40170 g(F)= 0.525E+02 g(S)= 0.000E+00 ort =-0.248E+01 (trialstep = 0.612E+00)
search vector abs. value= 0.807E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.638424052567E+03 0.60044E+01 -0.37564E+03115779 0.148E+02 0.312E+01
RMM: 2 -0.651063706550E+03 -0.12640E+02 -0.15396E+02113880 0.289E+01 0.105E+01
RMM: 3 -0.652557539598E+03 -0.14938E+01 -0.21999E+01115126 0.108E+01 0.101E+01
RMM: 4 -0.651675481024E+03 0.88206E+00 -0.39356E+00121091 0.450E+00 0.928E+00
RMM: 5 -0.652971150530E+03 -0.12957E+01 -0.20278E+00114252 0.278E+00 0.766E+00
RMM: 6 -0.651389986059E+03 0.15812E+01 -0.79587E-01114088 0.178E+00 0.288E+00
RMM: 7 -0.651455837416E+03 -0.65851E-01 -0.47542E-01114698 0.111E+00 0.265E+00
RMM: 8 -0.651347537097E+03 0.10830E+00 -0.61887E-02115884 0.546E-01 0.887E-01
RMM: 9 -0.651346559766E+03 0.97733E-03 -0.32613E-02114495 0.308E-01 0.856E-01
RMM: 10 -0.651346231714E+03 0.32805E-03 -0.11643E-02114514 0.200E-01 0.700E-01
RMM: 11 -0.651340687779E+03 0.55439E-02 -0.22334E-03117692 0.998E-02 0.110E-01
RMM: 12 -0.651340885335E+03 -0.19756E-03 -0.62105E-04123107 0.445E-02 0.803E-02
RMM: 13 -0.651340929602E+03 -0.44266E-04 -0.26284E-04115267 0.247E-02 0.897E-02
RMM: 14 -0.651340858594E+03 0.71008E-04 -0.52196E-05 91706 0.153E-02 0.133E-02
RMM: 15 -0.651340860844E+03 -0.22499E-05 -0.11244E-05 71208 0.673E-03
8 F= -.65134086E+03 E0= -.65132422E+03 d E =-.691236E+01
trial-energy change: -6.912364 1 .order -5.264859 -31.521100 20.991382
step: 0.3935(harm= 0.3671) dis= 0.12857 next Energy= -655.008460 (dE=-0.106E+02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.654092001882E+03 -0.27511E+01 -0.50785E+02114030 0.553E+01 0.622E+00
RMM: 2 -0.655045189044E+03 -0.95319E+00 -0.13295E+01113880 0.837E+00 0.398E+00
RMM: 3 -0.655146982734E+03 -0.10179E+00 -0.18425E+00115731 0.313E+00 0.423E+00
RMM: 4 -0.655002635183E+03 0.14435E+00 -0.38644E-01118295 0.138E+00 0.242E+00
RMM: 5 -0.654978768462E+03 0.23867E-01 -0.10099E-01114408 0.732E-01 0.127E+00
RMM: 6 -0.654972533344E+03 0.62351E-02 -0.52221E-02114182 0.497E-01 0.292E-01
RMM: 7 -0.654972847979E+03 -0.31463E-03 -0.10865E-02125638 0.214E-01 0.124E-01
RMM: 8 -0.654972824816E+03 0.23162E-04 -0.18960E-03121192 0.910E-02 0.710E-02
RMM: 9 -0.654972831765E+03 -0.69492E-05 -0.42627E-04117785 0.429E-02 0.292E-02
RMM: 10 -0.654972838497E+03 -0.67320E-05 -0.10551E-04116841 0.205E-02 0.114E-02
RMM: 11 -0.654972839927E+03 -0.14296E-05 -0.20990E-05 72160 0.957E-03
9 F= -.65497284E+03 E0= -.65495894E+03 d E =-.105443E+02
curvature: -0.28 expect dE=-0.107E+02 dE for cont linesearch -0.580E-04
trial: gam= 0.64783 g(F)= 0.375E+02 g(S)= 0.000E+00 ort = 0.128E+00 (trialstep = 0.568E+00)
search vector abs. value= 0.715E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.648800426293E+03 0.61724E+01 -0.27927E+03116220 0.128E+02 0.239E+01
RMM: 2 -0.658994251740E+03 -0.10194E+02 -0.12062E+02113880 0.247E+01 0.896E+00
RMM: 3 -0.660392352358E+03 -0.13981E+01 -0.17056E+01116351 0.914E+00 0.855E+00
RMM: 4 -0.659818583535E+03 0.57377E+00 -0.27768E+00120018 0.373E+00 0.747E+00
RMM: 5 -0.660980540385E+03 -0.11620E+01 -0.19666E+00114637 0.264E+00 0.752E+00
RMM: 6 -0.659632447491E+03 0.13481E+01 -0.54335E-01114137 0.149E+00 0.338E+00
RMM: 7 -0.659623073614E+03 0.93739E-02 -0.42579E-01115246 0.100E+00 0.216E+00
RMM: 8 -0.659543317015E+03 0.79757E-01 -0.62215E-02115690 0.524E-01 0.657E-01
RMM: 9 -0.659539186352E+03 0.41307E-02 -0.19277E-02117116 0.250E-01 0.256E-01
RMM: 10 -0.659539564332E+03 -0.37798E-03 -0.55262E-03120623 0.139E-01 0.192E-01
RMM: 11 -0.659540151313E+03 -0.58698E-03 -0.17356E-03116119 0.738E-02 0.248E-01
RMM: 12 -0.659539420458E+03 0.73085E-03 -0.53352E-04114267 0.416E-02 0.788E-02
RMM: 13 -0.659539402576E+03 0.17882E-04 -0.12018E-04114262 0.226E-02 0.242E-02
RMM: 14 -0.659539405075E+03 -0.24985E-05 -0.45922E-05 87607 0.114E-02
10 F= -.65953941E+03 E0= -.65952533E+03 d E =-.456657E+01
trial-energy change: -4.566565 1 .order -4.110660 -21.338345 13.117025
step: 0.3622(harm= 0.3517) dis= 0.13670 next Energy= -661.894209 (dE=-0.692E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.661056131505E+03 -0.15167E+01 -0.38824E+02114150 0.482E+01 0.543E+00
RMM: 2 -0.662131916482E+03 -0.10758E+01 -0.11063E+01113880 0.743E+00 0.417E+00
RMM: 3 -0.661898910028E+03 0.23301E+00 -0.15429E+00116814 0.275E+00 0.238E+00
RMM: 4 -0.661876806969E+03 0.22103E-01 -0.28337E-01119159 0.117E+00 0.167E+00
RMM: 5 -0.661870425027E+03 0.63819E-02 -0.90489E-02114174 0.662E-01 0.118E+00
RMM: 6 -0.661864947502E+03 0.54775E-02 -0.31299E-02114706 0.388E-01 0.718E-01
RMM: 7 -0.661860883876E+03 0.40636E-02 -0.83879E-03116904 0.194E-01 0.321E-01
RMM: 8 -0.661860374642E+03 0.50923E-03 -0.22097E-03119655 0.963E-02 0.188E-01
RMM: 9 -0.661860081169E+03 0.29347E-03 -0.64880E-04119524 0.493E-02 0.598E-02
RMM: 10 -0.661860077949E+03 0.32204E-05 -0.16406E-04121401 0.238E-02 0.156E-02
RMM: 11 -0.661860083190E+03 -0.52409E-05 -0.27707E-05 77322 0.103E-02
11 F= -.66186008E+03 E0= -.66184342E+03 d E =-.688724E+01
curvature: -0.33 expect dE=-0.112E+02 dE for cont linesearch -0.111E-03
trial: gam= 0.78121 g(F)= 0.336E+02 g(S)= 0.000E+00 ort = 0.154E+00 (trialstep = 0.486E+00)
search vector abs. value= 0.775E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.655272860247E+03 0.65872E+01 -0.22910E+03113880 0.116E+02 0.176E+01
RMM: 2 -0.663274128426E+03 -0.80013E+01 -0.95695E+01113880 0.215E+01 0.686E+00
RMM: 3 -0.663914584628E+03 -0.64046E+00 -0.12107E+01116000 0.776E+00 0.587E+00
RMM: 4 -0.664020646951E+03 -0.10606E+00 -0.21287E+00119311 0.324E+00 0.544E+00
RMM: 5 -0.663794913169E+03 0.22573E+00 -0.58264E-01114216 0.176E+00 0.228E+00
RMM: 6 -0.663784351178E+03 0.10562E-01 -0.20231E-01115211 0.991E-01 0.722E-01
RMM: 7 -0.663785654439E+03 -0.13033E-02 -0.45080E-02122867 0.445E-01 0.306E-01
RMM: 8 -0.663785569286E+03 0.85153E-04 -0.94828E-03125291 0.197E-01 0.177E-01
RMM: 9 -0.663785507092E+03 0.62194E-04 -0.19308E-03116185 0.907E-02 0.726E-02
RMM: 10 -0.663785561889E+03 -0.54797E-04 -0.57382E-04123853 0.471E-02 0.274E-02
RMM: 11 -0.663785566693E+03 -0.48043E-05 -0.11945E-04116260 0.221E-02 0.127E-02
RMM: 12 -0.663785569967E+03 -0.32737E-05 -0.28882E-05 79397 0.108E-02
12 F= -.66378557E+03 E0= -.66376707E+03 d E =-.192549E+01
trial-energy change: -1.925487 1 .order -2.284400 -16.394880 11.826079
step: 0.2734(harm= 0.2825) dis= 0.12084 next Energy= -666.404631 (dE=-0.454E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.665406011200E+03 -0.16204E+01 -0.45859E+02113880 0.522E+01 0.527E+00
RMM: 2 -0.666341522234E+03 -0.93551E+00 -0.12468E+01113880 0.777E+00 0.300E+00
RMM: 3 -0.666470226305E+03 -0.12870E+00 -0.16923E+00117535 0.282E+00 0.279E+00
RMM: 4 -0.666411627304E+03 0.58599E-01 -0.29934E-01118833 0.118E+00 0.177E+00
RMM: 5 -0.666393785430E+03 0.17842E-01 -0.83936E-02113952 0.659E-01 0.763E-01
RMM: 6 -0.666391432475E+03 0.23530E-02 -0.31276E-02115044 0.392E-01 0.231E-01
RMM: 7 -0.666391534180E+03 -0.10171E-03 -0.65331E-03121667 0.172E-01 0.105E-01
RMM: 8 -0.666391539265E+03 -0.50848E-05 -0.15785E-03121184 0.797E-02 0.620E-02
RMM: 9 -0.666391546469E+03 -0.72037E-05 -0.35774E-04120953 0.373E-02 0.211E-02
RMM: 10 -0.666391555089E+03 -0.86203E-05 -0.75604E-05103605 0.172E-02
13 F= -.66639156E+03 E0= -.66637373E+03 d E =-.453147E+01
curvature: -0.32 expect dE=-0.657E+01 dE for cont linesearch -0.289E-04
trial: gam= 0.45907 g(F)= 0.203E+02 g(S)= 0.000E+00 ort = 0.831E-01 (trialstep = 0.444E+00)
search vector abs. value= 0.367E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.666785064136E+03 -0.39352E+00 -0.90941E+02113880 0.736E+01 0.933E+00
RMM: 2 -0.669030778500E+03 -0.22457E+01 -0.28819E+01113880 0.120E+01 0.430E+00
RMM: 3 -0.669219969192E+03 -0.18919E+00 -0.40742E+00117397 0.443E+00 0.302E+00
RMM: 4 -0.669222772211E+03 -0.28030E-02 -0.69748E-01118164 0.189E+00 0.230E+00
RMM: 5 -0.669182546813E+03 0.40225E-01 -0.16653E-01114562 0.910E-01 0.996E-01
RMM: 6 -0.669180181285E+03 0.23655E-02 -0.52132E-02116306 0.513E-01 0.300E-01
RMM: 7 -0.669181021623E+03 -0.84034E-03 -0.13904E-02126823 0.242E-01 0.123E-01
RMM: 8 -0.669181110119E+03 -0.88496E-04 -0.23561E-03126985 0.976E-02 0.676E-02
RMM: 9 -0.669181140234E+03 -0.30115E-04 -0.51217E-04115112 0.472E-02 0.199E-02
RMM: 10 -0.669181143298E+03 -0.30635E-05 -0.12234E-04108312 0.222E-02 0.104E-02
RMM: 11 -0.669181145944E+03 -0.26460E-05 -0.28606E-05 80317 0.106E-02
14 F= -.66918115E+03 E0= -.66917028E+03 d E =-.278959E+01
trial-energy change: -2.789591 1 .order -2.420982 -9.015588 4.173624
step: 0.3184(harm= 0.3033) dis= 0.10877 next Energy= -669.762273 (dE=-0.337E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.669613682355E+03 -0.43254E+00 -0.74484E+01114390 0.211E+01 0.202E+00
RMM: 2 -0.669747955748E+03 -0.13427E+00 -0.18912E+00113880 0.310E+00 0.123E+00
RMM: 3 -0.669752806608E+03 -0.48509E-02 -0.24008E-01116319 0.112E+00 0.730E-01
RMM: 4 -0.669752133681E+03 0.67293E-03 -0.53386E-02118618 0.504E-01 0.354E-01
RMM: 5 -0.669752533906E+03 -0.40023E-03 -0.10372E-02120691 0.208E-01 0.241E-01
RMM: 6 -0.669752099967E+03 0.43394E-03 -0.20472E-03118087 0.985E-02 0.810E-02
RMM: 7 -0.669752139296E+03 -0.39329E-04 -0.55627E-04124659 0.477E-02 0.290E-02
RMM: 8 -0.669752143513E+03 -0.42168E-05 -0.10613E-04112569 0.206E-02 0.121E-02
RMM: 9 -0.669752144888E+03 -0.13753E-05 -0.21635E-05 75452 0.942E-03
15 F= -.66975214E+03 E0= -.66974060E+03 d E =-.336059E+01
curvature: -0.27 expect dE=-0.475E+01 dE for cont linesearch -0.687E-04
trial: gam= 0.82666 g(F)= 0.176E+02 g(S)= 0.000E+00 ort = 0.965E-01 (trialstep = 0.359E+00)
search vector abs. value= 0.428E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.671158875181E+03 -0.14067E+01 -0.68122E+02113880 0.631E+01 0.675E+00
RMM: 2 -0.672747001364E+03 -0.15881E+01 -0.19708E+01113880 0.977E+00 0.347E+00
RMM: 3 -0.672911077499E+03 -0.16408E+00 -0.27442E+00117177 0.362E+00 0.244E+00
RMM: 4 -0.672912470511E+03 -0.13930E-02 -0.45615E-01118176 0.152E+00 0.156E+00
RMM: 5 -0.672901902344E+03 0.10568E-01 -0.10546E-01115323 0.718E-01 0.637E-01
RMM: 6 -0.672902270062E+03 -0.36772E-03 -0.30479E-02118686 0.378E-01 0.225E-01
RMM: 7 -0.672902648599E+03 -0.37854E-03 -0.75518E-03124736 0.177E-01 0.102E-01
RMM: 8 -0.672902682201E+03 -0.33602E-04 -0.13622E-03128359 0.737E-02 0.539E-02
RMM: 9 -0.672902698274E+03 -0.16073E-04 -0.32622E-04114674 0.369E-02 0.170E-02
RMM: 10 -0.672902699662E+03 -0.13887E-05 -0.68081E-05 97056 0.169E-02
16 F= -.67290270E+03 E0= -.67289362E+03 d E =-.315055E+01
trial-energy change: -3.150555 1 .order -3.269569 -6.331522 -0.207615
step: 0.3728(harm= 0.3711) dis= 0.12336 next Energy= -672.906697 (dE=-0.315E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.672904652096E+03 -0.19538E-02 -0.10233E+00131937 0.245E+00 0.231E-01
RMM: 2 -0.672906522040E+03 -0.18699E-02 -0.24084E-02113880 0.346E-01 0.128E-01
RMM: 3 -0.672906645305E+03 -0.12326E-03 -0.28710E-03116052 0.124E-01 0.725E-02
RMM: 4 -0.672906657037E+03 -0.11732E-04 -0.65103E-04118171 0.558E-02 0.301E-02
RMM: 5 -0.672906663614E+03 -0.65770E-05 -0.13432E-04119337 0.236E-02 0.165E-02
RMM: 6 -0.672906663745E+03 -0.13069E-06 -0.23849E-05 73953 0.107E-02
17 F= -.67290666E+03 E0= -.67289771E+03 d E =-.315452E+01
curvature: -0.44 expect dE=-0.679E+01 dE for cont linesearch -0.200E-05
trial: gam= 0.86080 g(F)= 0.154E+02 g(S)= 0.000E+00 ort =-0.139E-01 (trialstep = 0.329E+00)
search vector abs. value= 0.471E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.674506802638E+03 -0.16001E+01 -0.55641E+02113880 0.571E+01 0.602E+00
RMM: 2 -0.675585682499E+03 -0.10789E+01 -0.14184E+01113880 0.842E+00 0.315E+00
RMM: 3 -0.675675364648E+03 -0.89682E-01 -0.18782E+00116421 0.310E+00 0.205E+00
RMM: 4 -0.675669054162E+03 0.63105E-02 -0.37131E-01117514 0.138E+00 0.905E-01
RMM: 5 -0.675673463232E+03 -0.44091E-02 -0.75967E-02121658 0.590E-01 0.354E-01
RMM: 6 -0.675674674614E+03 -0.12114E-02 -0.15277E-02123210 0.270E-01 0.174E-01
RMM: 7 -0.675674797794E+03 -0.12318E-03 -0.32079E-03127527 0.115E-01 0.825E-02
RMM: 8 -0.675674815222E+03 -0.17428E-04 -0.55875E-04120864 0.501E-02 0.307E-02
RMM: 9 -0.675674829562E+03 -0.14340E-04 -0.16050E-04116681 0.249E-02 0.136E-02
RMM: 10 -0.675674830287E+03 -0.72442E-06 -0.29812E-05 79305 0.110E-02
18 F= -.67567483E+03 E0= -.67566604E+03 d E =-.276817E+01
trial-energy change: -2.768167 1 .order -2.783948 -5.052717 -0.515179
step: 0.3671(harm= 0.3663) dis= 0.09760 next Energy= -675.704749 (dE=-0.280E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.675692016462E+03 -0.17187E-01 -0.75845E+00125484 0.669E+00 0.620E-01
RMM: 2 -0.675703608259E+03 -0.11592E-01 -0.16040E-01113880 0.905E-01 0.355E-01
RMM: 3 -0.675704217823E+03 -0.60956E-03 -0.19644E-02115833 0.328E-01 0.194E-01
RMM: 4 -0.675704302417E+03 -0.84594E-04 -0.47824E-03118354 0.151E-01 0.711E-02
RMM: 5 -0.675704365690E+03 -0.63273E-04 -0.92535E-04123464 0.627E-02 0.400E-02
RMM: 6 -0.675704371798E+03 -0.61081E-05 -0.17190E-04122028 0.279E-02 0.193E-02
RMM: 7 -0.675704374758E+03 -0.29603E-05 -0.31925E-05 82587 0.120E-02
19 F= -.67570437E+03 E0= -.67569604E+03 d E =-.279771E+01
curvature: -0.56 expect dE=-0.750E+01 dE for cont linesearch -0.993E-05
trial: gam= 0.80236 g(F)= 0.134E+02 g(S)= 0.000E+00 ort =-0.289E-01 (trialstep = 0.337E+00)
search vector abs. value= 0.436E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.676882552369E+03 -0.11782E+01 -0.50390E+02113880 0.543E+01 0.579E+00
RMM: 2 -0.677839920348E+03 -0.95737E+00 -0.13107E+01113880 0.796E+00 0.312E+00
RMM: 3 -0.677903481201E+03 -0.63561E-01 -0.17241E+00116792 0.293E+00 0.199E+00
RMM: 4 -0.677890651275E+03 0.12830E-01 -0.32956E-01117024 0.130E+00 0.893E-01
RMM: 5 -0.677893048688E+03 -0.23974E-02 -0.67796E-02120298 0.556E-01 0.377E-01
RMM: 6 -0.677894115744E+03 -0.10671E-02 -0.14973E-02123125 0.263E-01 0.133E-01
RMM: 7 -0.677894327532E+03 -0.21179E-03 -0.29879E-03129599 0.111E-01 0.677E-02
RMM: 8 -0.677894359375E+03 -0.31843E-04 -0.50827E-04120716 0.457E-02 0.210E-02
RMM: 9 -0.677894368193E+03 -0.88181E-05 -0.10908E-04104223 0.199E-02 0.113E-02
RMM: 10 -0.677894368949E+03 -0.75534E-06 -0.16563E-05 72508 0.840E-03
20 F= -.67789437E+03 E0= -.67789711E+03 d E =-.218999E+01
trial-energy change: -2.189994 1 .order -2.088617 -4.496920 0.319686
step: 0.3166(harm= 0.3142) dis= 0.08830 next Energy= -677.903830 (dE=-0.220E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.677900856082E+03 -0.64879E-02 -0.17904E+00125574 0.325E+00 0.311E-01
RMM: 2 -0.677903719002E+03 -0.28629E-02 -0.40454E-02113880 0.449E-01 0.185E-01
RMM: 3 -0.677903809370E+03 -0.90367E-04 -0.47386E-03115602 0.161E-01 0.111E-01
RMM: 4 -0.677903775360E+03 0.34009E-04 -0.11878E-03116409 0.761E-02 0.403E-02
RMM: 5 -0.677903787325E+03 -0.11965E-04 -0.23348E-04121896 0.313E-02 0.194E-02
RMM: 6 -0.677903789779E+03 -0.24543E-05 -0.41360E-05 86637 0.139E-02
21 F= -.67790379E+03 E0= -.67790622E+03 d E =-.219942E+01
curvature: -0.51 expect dE=-0.546E+01 dE for cont linesearch -0.603E-06
trial: gam= 0.66071 g(F)= 0.108E+02 g(S)= 0.000E+00 ort = 0.720E-02 (trialstep = 0.333E+00)
search vector abs. value= 0.298E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.679198715469E+03 -0.12949E+01 -0.30012E+02113880 0.422E+01 0.434E+00
RMM: 2 -0.679661769737E+03 -0.46305E+00 -0.68749E+00113880 0.602E+00 0.239E+00
RMM: 3 -0.679673519186E+03 -0.11749E-01 -0.86941E-01115481 0.222E+00 0.136E+00
RMM: 4 -0.679673973778E+03 -0.45459E-03 -0.21451E-01117873 0.103E+00 0.570E-01
RMM: 5 -0.679676652214E+03 -0.26784E-02 -0.38429E-02122727 0.418E-01 0.242E-01
RMM: 6 -0.679677304328E+03 -0.65211E-03 -0.75809E-03123249 0.188E-01 0.654E-02
RMM: 7 -0.679677427962E+03 -0.12363E-03 -0.15442E-03131163 0.787E-02 0.355E-02
RMM: 8 -0.679677449691E+03 -0.21729E-04 -0.24245E-04117501 0.303E-02 0.126E-02
RMM: 9 -0.679677453600E+03 -0.39097E-05 -0.40553E-05 79339 0.118E-02
22 F= -.67967745E+03 E0= -.67969499E+03 d E =-.177366E+01
trial-energy change: -1.773664 1 .order -1.733230 -3.581686 0.115226
step: 0.3228(harm= 0.3222) dis= 0.07273 next Energy= -679.679141 (dE=-0.178E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.679678707486E+03 -0.12578E-02 -0.25918E-01132486 0.125E+00 0.114E-01
RMM: 2 -0.679679100752E+03 -0.39327E-03 -0.56849E-03113880 0.173E-01 0.697E-02
RMM: 3 -0.679679106242E+03 -0.54909E-05 -0.69504E-04115037 0.632E-02 0.379E-02
RMM: 4 -0.679679108334E+03 -0.20918E-05 -0.17984E-04118171 0.295E-02 0.143E-02
RMM: 5 -0.679679110277E+03 -0.19429E-05 -0.28040E-05 77659 0.116E-02
23 F= -.67967911E+03 E0= -.67969705E+03 d E =-.177532E+01
curvature: -0.44 expect dE=-0.350E+01 dE for cont linesearch -0.759E-06
trial: gam= 0.65433 g(F)= 0.788E+01 g(S)= 0.000E+00 ort = 0.714E-02 (trialstep = 0.331E+00)
search vector abs. value= 0.207E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.680768936316E+03 -0.10898E+01 -0.19584E+02113880 0.339E+01 0.341E+00
RMM: 2 -0.681048374364E+03 -0.27944E+00 -0.41372E+00113880 0.468E+00 0.200E+00
RMM: 3 -0.681043777710E+03 0.45967E-02 -0.50555E-01114080 0.174E+00 0.114E+00
RMM: 4 -0.681042424971E+03 0.13527E-02 -0.13367E-01116581 0.822E-01 0.458E-01
RMM: 5 -0.681044346997E+03 -0.19220E-02 -0.24693E-02122536 0.330E-01 0.189E-01
RMM: 6 -0.681044756747E+03 -0.40975E-03 -0.45233E-03121715 0.147E-01 0.455E-02
RMM: 7 -0.681044841896E+03 -0.85149E-04 -0.97509E-04130605 0.618E-02 0.252E-02
RMM: 8 -0.681044854245E+03 -0.12349E-04 -0.14083E-04106357 0.228E-02 0.111E-02
RMM: 9 -0.681044855768E+03 -0.15231E-05 -0.17746E-05 76075 0.821E-03
24 F= -.68104486E+03 E0= -.68104924E+03 d E =-.136575E+01
trial-energy change: -1.365745 1 .order -1.361434 -2.605304 -0.117564
step: 0.3462(harm= 0.3462) dis= 0.07083 next Energy= -681.043322 (dE=-0.136E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.681047054818E+03 -0.22006E-02 -0.43979E-01129957 0.160E+00 0.151E-01
RMM: 2 -0.681047637173E+03 -0.58235E-03 -0.88764E-03113880 0.217E-01 0.944E-02
RMM: 3 -0.681047620327E+03 0.16846E-04 -0.11040E-03113966 0.809E-02 0.466E-02
RMM: 4 -0.681047625335E+03 -0.50083E-05 -0.30070E-04117420 0.382E-02 0.157E-02
RMM: 5 -0.681047629353E+03 -0.40180E-05 -0.51255E-05 91215 0.151E-02
25 F= -.68104763E+03 E0= -.68105197E+03 d E =-.136852E+01
curvature: -0.45 expect dE=-0.266E+01 dE for cont linesearch -0.433E-06
trial: gam= 0.68975 g(F)= 0.587E+01 g(S)= 0.000E+00 ort =-0.444E-02 (trialstep = 0.334E+00)
search vector abs. value= 0.157E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.681779626710E+03 -0.73200E+00 -0.16782E+02113880 0.312E+01 0.317E+00
RMM: 2 -0.682042830582E+03 -0.26320E+00 -0.37515E+00113880 0.445E+00 0.183E+00
RMM: 3 -0.682043876569E+03 -0.10460E-02 -0.45813E-01114992 0.163E+00 0.106E+00
RMM: 4 -0.682042710566E+03 0.11660E-02 -0.10807E-01117226 0.744E-01 0.427E-01
RMM: 5 -0.682044184870E+03 -0.14743E-02 -0.19337E-02120985 0.298E-01 0.166E-01
RMM: 6 -0.682044537607E+03 -0.35274E-03 -0.37442E-03124018 0.133E-01 0.459E-02
RMM: 7 -0.682044604018E+03 -0.66411E-04 -0.77050E-04127672 0.553E-02 0.221E-02
RMM: 8 -0.682044616108E+03 -0.12091E-04 -0.12702E-04101333 0.211E-02 0.103E-02
RMM: 9 -0.682044617692E+03 -0.15840E-05 -0.16946E-05 74442 0.797E-03
26 F= -.68204462E+03 E0= -.68204881E+03 d E =-.996988E+00
trial-energy change: -0.996988 1 .order -1.014253 -1.956400 -0.072107
step: 0.3473(harm= 0.3465) dis= 0.06572 next Energy= -682.046080 (dE=-0.998E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.682045661481E+03 -0.10454E-02 -0.27657E-01130497 0.127E+00 0.120E-01
RMM: 2 -0.682046074704E+03 -0.41322E-03 -0.59455E-03113880 0.176E-01 0.731E-02
RMM: 3 -0.682046075263E+03 -0.55900E-06 -0.73703E-04115081 0.650E-02 0.378E-02
RMM: 4 -0.682046076340E+03 -0.10768E-05 -0.17801E-04117530 0.297E-02 0.126E-02
RMM: 5 -0.682046078571E+03 -0.22308E-05 -0.28475E-05 78078 0.116E-02
27 F= -.68204608E+03 E0= -.68205027E+03 d E =-.998449E+00
curvature: -0.46 expect dE=-0.222E+01 dE for cont linesearch -0.362E-06
trial: gam= 0.80674 g(F)= 0.481E+01 g(S)= 0.000E+00 ort =-0.351E-02 (trialstep = 0.336E+00)
search vector abs. value= 0.150E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.682796922130E+03 -0.75085E+00 -0.15888E+02113880 0.300E+01 0.313E+00
RMM: 2 -0.682990936796E+03 -0.19401E+00 -0.29845E+00113880 0.405E+00 0.168E+00
RMM: 3 -0.682992078470E+03 -0.11417E-02 -0.36513E-01114045 0.149E+00 0.933E-01
RMM: 4 -0.682993297045E+03 -0.12186E-02 -0.93163E-02116569 0.685E-01 0.382E-01
RMM: 5 -0.682994659959E+03 -0.13629E-02 -0.16608E-02120856 0.277E-01 0.160E-01
RMM: 6 -0.682994954643E+03 -0.29468E-03 -0.31343E-03122026 0.123E-01 0.388E-02
RMM: 7 -0.682995003209E+03 -0.48566E-04 -0.65924E-04125090 0.529E-02 0.232E-02
RMM: 8 -0.682995015056E+03 -0.11847E-04 -0.12950E-04107560 0.221E-02 0.104E-02
RMM: 9 -0.682995016028E+03 -0.97232E-06 -0.13990E-05 73617 0.767E-03
28 F= -.68299502E+03 E0= -.68299924E+03 d E =-.948937E+00
trial-energy change: -0.948937 1 .order -0.941641 -1.617265 -0.266017
step: 0.4002(harm= 0.4027) dis= 0.07318 next Energy= -683.020279 (dE=-0.974E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.683013414999E+03 -0.18400E-01 -0.57252E+00124215 0.571E+00 0.550E-01
RMM: 2 -0.683020231065E+03 -0.68161E-02 -0.10669E-01113880 0.760E-01 0.321E-01
RMM: 3 -0.683020192818E+03 0.38247E-04 -0.13112E-02113950 0.281E-01 0.161E-01
RMM: 4 -0.683020277193E+03 -0.84375E-04 -0.34049E-03116544 0.130E-01 0.550E-02
RMM: 5 -0.683020322190E+03 -0.44997E-04 -0.60026E-04121055 0.518E-02 0.265E-02
RMM: 6 -0.683020331608E+03 -0.94179E-05 -0.11265E-04112069 0.231E-02 0.737E-03
RMM: 7 -0.683020333172E+03 -0.15639E-05 -0.22999E-05 76483 0.102E-02
29 F= -.68302033E+03 E0= -.68302456E+03 d E =-.974255E+00
curvature: -0.63 expect dE=-0.251E+01 dE for cont linesearch -0.951E-07
trial: gam= 0.81859 g(F)= 0.399E+01 g(S)= 0.000E+00 ort =-0.151E-02 (trialstep = 0.349E+00)
search vector abs. value= 0.140E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.683532156558E+03 -0.51182E+00 -0.15253E+02113880 0.296E+01 0.305E+00
RMM: 2 -0.683743014871E+03 -0.21086E+00 -0.31289E+00113880 0.408E+00 0.178E+00
RMM: 3 -0.683742396438E+03 0.61843E-03 -0.38204E-01113895 0.150E+00 0.107E+00
RMM: 4 -0.683740969649E+03 0.14268E-02 -0.10215E-01115896 0.710E-01 0.446E-01
RMM: 5 -0.683742436675E+03 -0.14670E-02 -0.20168E-02121962 0.293E-01 0.171E-01
RMM: 6 -0.683742721618E+03 -0.28494E-03 -0.34501E-03120691 0.130E-01 0.479E-02
RMM: 7 -0.683742791119E+03 -0.69501E-04 -0.77552E-04130280 0.551E-02 0.217E-02
RMM: 8 -0.683742799828E+03 -0.87091E-05 -0.10567E-04100999 0.204E-02 0.100E-02
RMM: 9 -0.683742801128E+03 -0.13001E-05 -0.15889E-05 74000 0.802E-03
30 F= -.68374280E+03 E0= -.68374707E+03 d E =-.722468E+00
trial-energy change: -0.722468 1 .order -0.730550 -1.392655 -0.068445
step: 0.3680(harm= 0.3673) dis= 0.06128 next Energy= -683.744640 (dE=-0.724E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.683744089708E+03 -0.12899E-02 -0.44188E-01129174 0.159E+00 0.152E-01
RMM: 2 -0.683744635038E+03 -0.54533E-03 -0.84386E-03113880 0.213E-01 0.939E-02
RMM: 3 -0.683744629229E+03 0.58088E-05 -0.10675E-03113893 0.790E-02 0.480E-02
RMM: 4 -0.683744634498E+03 -0.52690E-05 -0.29443E-04116167 0.377E-02 0.155E-02
RMM: 5 -0.683744638619E+03 -0.41201E-05 -0.55949E-05 94256 0.153E-02
31 F= -.68374464E+03 E0= -.68374891E+03 d E =-.724305E+00
curvature: -0.65 expect dE=-0.223E+01 dE for cont linesearch -0.569E-06
trial: gam= 0.85908 g(F)= 0.345E+01 g(S)= 0.000E+00 ort =-0.352E-02 (trialstep = 0.353E+00)
search vector abs. value= 0.138E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.684086804870E+03 -0.34217E+00 -0.15825E+02113880 0.301E+01 0.315E+00
RMM: 2 -0.684316502538E+03 -0.22970E+00 -0.33439E+00113880 0.420E+00 0.173E+00
RMM: 3 -0.684320850320E+03 -0.43478E-02 -0.42128E-01114929 0.156E+00 0.952E-01
RMM: 4 -0.684321717791E+03 -0.86747E-03 -0.94517E-02116970 0.691E-01 0.354E-01
RMM: 5 -0.684323074950E+03 -0.13572E-02 -0.17031E-02120576 0.283E-01 0.148E-01
RMM: 6 -0.684323373132E+03 -0.29818E-03 -0.32879E-03123556 0.124E-01 0.522E-02
RMM: 7 -0.684323429683E+03 -0.56551E-04 -0.69826E-04126735 0.534E-02 0.217E-02
RMM: 8 -0.684323441030E+03 -0.11347E-04 -0.11722E-04101404 0.206E-02 0.875E-03
RMM: 9 -0.684323442451E+03 -0.14213E-05 -0.15670E-05 73602 0.803E-03
32 F= -.68432344E+03 E0= -.68432771E+03 d E =-.578804E+00
trial-energy change: -0.578804 1 .order -0.595586 -1.218169 0.026997
step: 0.3446(harm= 0.3453) dis= 0.05860 next Energy= -684.323760 (dE=-0.579E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.684323631610E+03 -0.19058E-03 -0.87754E-02131772 0.709E-01 0.691E-02
RMM: 2 -0.684323750411E+03 -0.11880E-03 -0.17402E-03113880 0.956E-02 0.401E-02
RMM: 3 -0.684323751639E+03 -0.12279E-05 -0.21727E-04114691 0.354E-02 0.193E-02
RMM: 4 -0.684323753050E+03 -0.14117E-05 -0.50186E-05 96496 0.158E-02
33 F= -.68432375E+03 E0= -.68432803E+03 d E =-.579114E+00
curvature: -0.69 expect dE=-0.209E+01 dE for cont linesearch -0.729E-06
trial: gam= 0.84077 g(F)= 0.304E+01 g(S)= 0.000E+00 ort = 0.383E-02 (trialstep = 0.351E+00)
search vector abs. value= 0.128E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.684706486382E+03 -0.38273E+00 -0.13654E+02113880 0.279E+01 0.292E+00
RMM: 2 -0.684880959463E+03 -0.17447E+00 -0.26667E+00113880 0.377E+00 0.161E+00
RMM: 3 -0.684882894159E+03 -0.19347E-02 -0.33742E-01114327 0.141E+00 0.837E-01
RMM: 4 -0.684884297805E+03 -0.14036E-02 -0.83720E-02116719 0.646E-01 0.295E-01
RMM: 5 -0.684885541547E+03 -0.12437E-02 -0.15263E-02121570 0.259E-01 0.133E-01
RMM: 6 -0.684885776004E+03 -0.23446E-03 -0.27969E-03123067 0.114E-01 0.423E-02
RMM: 7 -0.684885823472E+03 -0.47468E-04 -0.55884E-04126485 0.478E-02 0.199E-02
RMM: 8 -0.684885830818E+03 -0.73452E-05 -0.86330E-05 94634 0.181E-02
34 F= -.68488583E+03 E0= -.68489012E+03 d E =-.562078E+00
trial-energy change: -0.562078 1 .order -0.550525 -1.070375 -0.030674
step: 0.3610(harm= 0.3617) dis= 0.06517 next Energy= -684.886255 (dE=-0.563E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.684886130730E+03 -0.30726E-03 -0.10427E-01131919 0.775E-01 0.764E-02
RMM: 2 -0.684886263096E+03 -0.13237E-03 -0.20537E-03113880 0.104E-01 0.449E-02
RMM: 3 -0.684886262612E+03 0.48415E-06 -0.26207E-04114069 0.391E-02 0.216E-02
RMM: 4 -0.684886264429E+03 -0.18169E-05 -0.68014E-05105203 0.181E-02
35 F= -.68488626E+03 E0= -.68489056E+03 d E =-.562511E+00
curvature: -0.76 expect dE=-0.214E+01 dE for cont linesearch -0.305E-06
trial: gam= 0.90357 g(F)= 0.283E+01 g(S)= 0.000E+00 ort =-0.227E-02 (trialstep = 0.341E+00)
search vector abs. value= 0.133E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.685237786742E+03 -0.35152E+00 -0.12382E+02113880 0.267E+01 0.273E+00
RMM: 2 -0.685413168848E+03 -0.17538E+00 -0.25454E+00113880 0.364E+00 0.161E+00
RMM: 3 -0.685415969477E+03 -0.28006E-02 -0.30422E-01113896 0.134E+00 0.913E-01
RMM: 4 -0.685416138833E+03 -0.16936E-03 -0.77927E-02115812 0.624E-01 0.325E-01
RMM: 5 -0.685417488931E+03 -0.13501E-02 -0.15884E-02123228 0.258E-01 0.138E-01
RMM: 6 -0.685417709941E+03 -0.22101E-03 -0.26737E-03123678 0.112E-01 0.478E-02
RMM: 7 -0.685417756616E+03 -0.46675E-04 -0.51391E-04128099 0.455E-02 0.164E-02
RMM: 8 -0.685417762336E+03 -0.57194E-05 -0.76748E-05 90633 0.172E-02
36 F= -.68541776E+03 E0= -.68542209E+03 d E =-.531498E+00
trial-energy change: -0.531498 1 .order -0.536024 -0.963821 -0.108227
step: 0.3853(harm= 0.3837) dis= 0.07587 next Energy= -685.424852 (dE=-0.539E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.685422102066E+03 -0.43454E-02 -0.21361E+00124242 0.350E+00 0.346E-01
RMM: 2 -0.685424842862E+03 -0.27408E-02 -0.41200E-02113880 0.466E-01 0.209E-01
RMM: 3 -0.685424866778E+03 -0.23917E-04 -0.50286E-03113880 0.172E-01 0.105E-01
RMM: 4 -0.685424897631E+03 -0.30852E-04 -0.13102E-03116042 0.800E-02 0.328E-02
RMM: 5 -0.685424919612E+03 -0.21981E-04 -0.26442E-04122546 0.329E-02 0.161E-02
RMM: 6 -0.685424923333E+03 -0.37213E-05 -0.43817E-05 89045 0.144E-02
37 F= -.68542492E+03 E0= -.68542925E+03 d E =-.538659E+00
curvature: -0.90 expect dE=-0.273E+01 dE for cont linesearch -0.118E-06
trial: gam= 1.06299 g(F)= 0.303E+01 g(S)= 0.000E+00 ort =-0.132E-02 (trialstep = 0.257E+00)
search vector abs. value= 0.180E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.685790279076E+03 -0.36536E+00 -0.99989E+01113880 0.238E+01 0.243E+00
RMM: 2 -0.685924352131E+03 -0.13407E+00 -0.19498E+00113880 0.320E+00 0.134E+00
RMM: 3 -0.685930765357E+03 -0.64132E-02 -0.24516E-01114498 0.120E+00 0.708E-01
RMM: 4 -0.685932737763E+03 -0.19724E-02 -0.57129E-02117208 0.532E-01 0.247E-01
RMM: 5 -0.685933660945E+03 -0.92318E-03 -0.10493E-02122121 0.219E-01 0.106E-01
RMM: 6 -0.685933827253E+03 -0.16631E-03 -0.18680E-03122804 0.943E-02 0.312E-02
RMM: 7 -0.685933860993E+03 -0.33739E-04 -0.40551E-04127790 0.406E-02 0.162E-02
RMM: 8 -0.685933865669E+03 -0.46763E-05 -0.53497E-05 86281 0.145E-02
38 F= -.68593387E+03 E0= -.68593824E+03 d E =-.508942E+00
trial-energy change: -0.508942 1 .order -0.513098 -0.780559 -0.245637
step: 0.3844(harm= 0.3756) dis= 0.09077 next Energy= -685.993985 (dE=-0.569E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.685960442596E+03 -0.26582E-01 -0.24380E+01113904 0.118E+01 0.117E+00
RMM: 2 -0.685992275307E+03 -0.31833E-01 -0.46341E-01113880 0.156E+00 0.656E-01
RMM: 3 -0.685993714165E+03 -0.14389E-02 -0.58114E-02114455 0.582E-01 0.329E-01
RMM: 4 -0.685994272024E+03 -0.55786E-03 -0.13663E-02117203 0.259E-01 0.110E-01
RMM: 5 -0.685994483360E+03 -0.21134E-03 -0.24845E-03122422 0.106E-01 0.504E-02
RMM: 6 -0.685994521258E+03 -0.37898E-04 -0.42982E-04120622 0.453E-02 0.140E-02
RMM: 7 -0.685994528695E+03 -0.74368E-05 -0.94771E-05106968 0.199E-02
39 F= -.68599453E+03 E0= -.68599894E+03 d E =-.569605E+00
curvature: -1.11 expect dE=-0.344E+01 dE for cont linesearch -0.102E-05
trial: gam= 1.02496 g(F)= 0.309E+01 g(S)= 0.000E+00 ort = 0.407E-02 (trialstep = 0.231E+00)
search vector abs. value= 0.221E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.686412483663E+03 -0.41796E+00 -0.98085E+01113880 0.235E+01 0.235E+00
RMM: 2 -0.686537439677E+03 -0.12496E+00 -0.17645E+00113880 0.305E+00 0.128E+00
RMM: 3 -0.686543426740E+03 -0.59871E-02 -0.21695E-01114301 0.113E+00 0.627E-01
RMM: 4 -0.686545525321E+03 -0.20986E-02 -0.50964E-02115941 0.505E-01 0.192E-01
RMM: 5 -0.686546463777E+03 -0.93846E-03 -0.10477E-02124337 0.211E-01 0.103E-01
RMM: 6 -0.686546590085E+03 -0.12631E-03 -0.15498E-03120158 0.876E-02 0.270E-02
RMM: 7 -0.686546622287E+03 -0.32202E-04 -0.38159E-04128023 0.393E-02 0.179E-02
RMM: 8 -0.686546626074E+03 -0.37865E-05 -0.46398E-05 86497 0.136E-02
40 F= -.68654663E+03 E0= -.68655122E+03 d E =-.552097E+00
trial-energy change: -0.552097 1 .order -0.549187 -0.716294 -0.382079
step: 0.4705(harm= 0.4959) dis= 0.12333 next Energy= -686.747262 (dE=-0.753E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.686604566443E+03 -0.57944E-01 -0.10495E+02113880 0.244E+01 0.244E+00
RMM: 2 -0.686739068576E+03 -0.13450E+00 -0.19064E+00113880 0.317E+00 0.134E+00
RMM: 3 -0.686744908791E+03 -0.58402E-02 -0.23518E-01114235 0.118E+00 0.655E-01
RMM: 4 -0.686747119902E+03 -0.22111E-02 -0.55818E-02116077 0.527E-01 0.205E-01
RMM: 5 -0.686748108527E+03 -0.98862E-03 -0.11251E-02124089 0.220E-01 0.110E-01
RMM: 6 -0.686748244729E+03 -0.13620E-03 -0.17004E-03119942 0.916E-02 0.286E-02
RMM: 7 -0.686748278593E+03 -0.33864E-04 -0.41780E-04127093 0.415E-02 0.194E-02
RMM: 8 -0.686748283563E+03 -0.49700E-05 -0.58902E-05 89760 0.150E-02
41 F= -.68674828E+03 E0= -.68675353E+03 d E =-.753755E+00
curvature: -1.75 expect dE=-0.668E+01 dE for cont linesearch -0.133E-06
trial: gam= 1.25381 g(F)= 0.382E+01 g(S)= 0.000E+00 ort = 0.130E-02 (trialstep = 0.160E+00)
search vector abs. value= 0.385E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.687142560761E+03 -0.39428E+00 -0.77852E+01113880 0.210E+01 0.207E+00
RMM: 2 -0.687237653162E+03 -0.95092E-01 -0.13765E+00113880 0.270E+00 0.118E+00
RMM: 3 -0.687241253142E+03 -0.36000E-02 -0.16752E-01113880 0.100E+00 0.583E-01
RMM: 4 -0.687242949273E+03 -0.16961E-02 -0.41188E-02115662 0.452E-01 0.187E-01
RMM: 5 -0.687243762149E+03 -0.81288E-03 -0.88585E-03124467 0.191E-01 0.975E-02
RMM: 6 -0.687243871314E+03 -0.10916E-03 -0.13097E-03121341 0.802E-02 0.266E-02
RMM: 7 -0.687243897537E+03 -0.26223E-04 -0.29115E-04128535 0.337E-02 0.130E-02
RMM: 8 -0.687243899942E+03 -0.24052E-05 -0.30861E-05 83333 0.112E-02
42 F= -.68724390E+03 E0= -.68724915E+03 d E =-.495616E+00
trial-energy change: -0.495616 1 .order -0.494701 -0.610849 -0.378554
step: 0.4207(harm= 0.4207) dis= 0.15112 next Energy= -687.551434 (dE=-0.803E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.687254240646E+03 -0.10343E-01 -0.20661E+02113880 0.342E+01 0.348E+00
RMM: 2 -0.687519592004E+03 -0.26535E+00 -0.37828E+00113880 0.448E+00 0.193E+00
RMM: 3 -0.687531133043E+03 -0.11541E-01 -0.46164E-01113882 0.166E+00 0.102E+00
RMM: 4 -0.687534814035E+03 -0.36810E-02 -0.11252E-01115655 0.751E-01 0.354E-01
RMM: 5 -0.687537086041E+03 -0.22720E-02 -0.24169E-02124329 0.318E-01 0.170E-01
RMM: 6 -0.687537392388E+03 -0.30635E-03 -0.35640E-03121346 0.133E-01 0.456E-02
RMM: 7 -0.687537464199E+03 -0.71811E-04 -0.79373E-04131640 0.564E-02 0.216E-02
RMM: 8 -0.687537471861E+03 -0.76622E-05 -0.94871E-05 96133 0.190E-02
43 F= -.68753747E+03 E0= -.68754272E+03 d E =-.789188E+00
curvature: -2.12 expect dE=-0.882E+01 dE for cont linesearch -0.133E-02
trial: gam= 1.15096 g(F)= 0.416E+01 g(S)= 0.000E+00 ort =-0.155E+00 (trialstep = 0.149E+00)
search vector abs. value= 0.548E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.687868803184E+03 -0.33134E+00 -0.95994E+01113886 0.233E+01 0.235E+00
RMM: 2 -0.687986479498E+03 -0.11768E+00 -0.17190E+00113880 0.303E+00 0.129E+00
RMM: 3 -0.687992482815E+03 -0.60033E-02 -0.21283E-01113964 0.113E+00 0.648E-01
RMM: 4 -0.687994797872E+03 -0.23151E-02 -0.52252E-02116665 0.504E-01 0.218E-01
RMM: 5 -0.687995703872E+03 -0.90600E-03 -0.10111E-02122937 0.208E-01 0.109E-01
RMM: 6 -0.687995841819E+03 -0.13795E-03 -0.16183E-03120906 0.885E-02 0.251E-02
RMM: 7 -0.687995873020E+03 -0.31201E-04 -0.38195E-04126818 0.391E-02 0.163E-02
RMM: 8 -0.687995877288E+03 -0.42674E-05 -0.52085E-05 88663 0.144E-02
44 F= -.68799588E+03 E0= -.68800088E+03 d E =-.458405E+00
trial-energy change: -0.458405 1 .order -0.458717 -0.593384 -0.324049
step: 0.3283(harm= 0.3283) dis= 0.15640 next Energy= -688.191128 (dE=-0.654E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.688006050060E+03 -0.10177E-01 -0.13881E+02113880 0.280E+01 0.285E+00
RMM: 2 -0.688180794648E+03 -0.17474E+00 -0.25269E+00113880 0.367E+00 0.154E+00
RMM: 3 -0.688190837772E+03 -0.10043E-01 -0.31235E-01113934 0.137E+00 0.801E-01
RMM: 4 -0.688194044697E+03 -0.32069E-02 -0.76256E-02116580 0.610E-01 0.275E-01
RMM: 5 -0.688195400646E+03 -0.13559E-02 -0.14935E-02123021 0.253E-01 0.135E-01
RMM: 6 -0.688195601204E+03 -0.20056E-03 -0.23599E-03120750 0.107E-01 0.314E-02
RMM: 7 -0.688195647566E+03 -0.46362E-04 -0.55124E-04129465 0.472E-02 0.192E-02
RMM: 8 -0.688195653750E+03 -0.61840E-05 -0.76100E-05 92612 0.172E-02
45 F= -.68819565E+03 E0= -.68820046E+03 d E =-.658182E+00
curvature: -2.26 expect dE=-0.708E+01 dE for cont linesearch -0.130E-03
trial: gam= 0.61217 g(F)= 0.313E+01 g(S)= 0.000E+00 ort = 0.561E-01 (trialstep = 0.185E+00)
search vector abs. value= 0.237E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.688545623864E+03 -0.34998E+00 -0.63960E+01114378 0.190E+01 0.191E+00
RMM: 2 -0.688624549810E+03 -0.78926E-01 -0.11549E+00113880 0.247E+00 0.107E+00
RMM: 3 -0.688626757941E+03 -0.22081E-02 -0.14377E-01113966 0.923E-01 0.504E-01
RMM: 4 -0.688628241947E+03 -0.14840E-02 -0.35455E-02116494 0.414E-01 0.171E-01
RMM: 5 -0.688628792866E+03 -0.55092E-03 -0.65793E-03121741 0.168E-01 0.839E-02
RMM: 6 -0.688628885959E+03 -0.93093E-04 -0.11418E-03120595 0.737E-02 0.222E-02
RMM: 7 -0.688628907871E+03 -0.21912E-04 -0.25827E-04127151 0.323E-02 0.133E-02
RMM: 8 -0.688628910644E+03 -0.27726E-05 -0.33394E-05 85079 0.117E-02
46 F= -.68862891E+03 E0= -.68863503E+03 d E =-.433257E+00
trial-energy change: -0.433257 1 .order -0.430842 -0.585540 -0.276144
step: 0.3369(harm= 0.3499) dis= 0.11826 next Energy= -688.743795 (dE=-0.548E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.688687607017E+03 -0.58699E-01 -0.43331E+01115386 0.157E+01 0.156E+00
RMM: 2 -0.688741256392E+03 -0.53649E-01 -0.78860E-01113880 0.205E+00 0.886E-01
RMM: 3 -0.688742396678E+03 -0.11403E-02 -0.98350E-02113945 0.764E-01 0.411E-01
RMM: 4 -0.688743420541E+03 -0.10239E-02 -0.24438E-02116495 0.343E-01 0.137E-01
RMM: 5 -0.688743791250E+03 -0.37071E-03 -0.45524E-03121614 0.140E-01 0.687E-02
RMM: 6 -0.688743853933E+03 -0.62683E-04 -0.79212E-04120284 0.613E-02 0.183E-02
RMM: 7 -0.688743869166E+03 -0.15233E-04 -0.18233E-04124320 0.272E-02 0.113E-02
RMM: 8 -0.688743871058E+03 -0.18919E-05 -0.23697E-05 78426 0.997E-03
47 F= -.68874387E+03 E0= -.68875175E+03 d E =-.548217E+00
curvature: -1.30 expect dE=-0.282E+01 dE for cont linesearch -0.528E-06
trial: gam= 0.71380 g(F)= 0.217E+01 g(S)= 0.000E+00 ort =-0.310E-02 (trialstep = 0.215E+00)
search vector abs. value= 0.143E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.689072599024E+03 -0.32873E+00 -0.45727E+01113892 0.161E+01 0.160E+00
RMM: 2 -0.689120809619E+03 -0.48211E-01 -0.74941E-01113880 0.201E+00 0.924E-01
RMM: 3 -0.689121957582E+03 -0.11480E-02 -0.95758E-02113880 0.756E-01 0.422E-01
RMM: 4 -0.689123171612E+03 -0.12140E-02 -0.23142E-02115690 0.339E-01 0.139E-01
RMM: 5 -0.689123562444E+03 -0.39083E-03 -0.47965E-03122835 0.142E-01 0.709E-02
RMM: 6 -0.689123624395E+03 -0.61951E-04 -0.76664E-04119909 0.607E-02 0.206E-02
RMM: 7 -0.689123638497E+03 -0.14103E-04 -0.17305E-04123706 0.266E-02 0.113E-02
RMM: 8 -0.689123640280E+03 -0.17822E-05 -0.22629E-05 77267 0.974E-03
48 F= -.68912364E+03 E0= -.68913209E+03 d E =-.379769E+00
trial-energy change: -0.379769 1 .order -0.379039 -0.466132 -0.291946
step: 0.5761(harm= 0.5761) dis= 0.17310 next Energy= -689.367568 (dE=-0.624E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.689212493291E+03 -0.88855E-01 -0.12843E+02113880 0.270E+01 0.273E+00
RMM: 2 -0.689352219137E+03 -0.13973E+00 -0.21444E+00113880 0.341E+00 0.155E+00
RMM: 3 -0.689355726080E+03 -0.35069E-02 -0.27249E-01113881 0.128E+00 0.737E-01
RMM: 4 -0.689358820306E+03 -0.30942E-02 -0.65640E-02115696 0.573E-01 0.251E-01
RMM: 5 -0.689359956323E+03 -0.11360E-02 -0.13487E-02122747 0.239E-01 0.122E-01
RMM: 6 -0.689360138901E+03 -0.18258E-03 -0.21634E-03120232 0.102E-01 0.354E-02
RMM: 7 -0.689360177867E+03 -0.38966E-04 -0.48273E-04129486 0.446E-02 0.184E-02
RMM: 8 -0.689360183568E+03 -0.57013E-05 -0.67626E-05 92706 0.165E-02
49 F= -.68936018E+03 E0= -.68936910E+03 d E =-.616313E+00
curvature: -1.90 expect dE=-0.608E+01 dE for cont linesearch -0.505E-03
trial: gam= 1.48064 g(F)= 0.321E+01 g(S)= 0.000E+00 ort =-0.616E-01 (trialstep = 0.120E+00)
search vector abs. value= 0.343E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.689619538234E+03 -0.25936E+00 -0.33115E+01115308 0.137E+01 0.139E+00
RMM: 2 -0.689655977669E+03 -0.36439E-01 -0.56241E-01113880 0.174E+00 0.803E-01
RMM: 3 -0.689656368729E+03 -0.39106E-03 -0.72769E-02113895 0.657E-01 0.361E-01
RMM: 4 -0.689657263432E+03 -0.89470E-03 -0.17748E-02116855 0.294E-01 0.123E-01
RMM: 5 -0.689657520356E+03 -0.25692E-03 -0.32746E-03121807 0.120E-01 0.604E-02
RMM: 6 -0.689657569696E+03 -0.49340E-04 -0.57143E-04120017 0.520E-02 0.165E-02
RMM: 7 -0.689657579224E+03 -0.95277E-05 -0.13303E-04118178 0.234E-02 0.106E-02
RMM: 8 -0.689657580936E+03 -0.17123E-05 -0.21078E-05 75963 0.942E-03
50 F= -.68965758E+03 E0= -.68966651E+03 d E =-.297397E+00
trial-energy change: -0.297397 1 .order -0.298231 -0.372325 -0.224137
step: 0.3182(harm= 0.3004) dis= 0.15104 next Energy= -689.839993 (dE=-0.480E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.689731897593E+03 -0.74318E-01 -0.91260E+01113880 0.228E+01 0.233E+00
RMM: 2 -0.689835482344E+03 -0.10358E+00 -0.15704E+00113880 0.290E+00 0.132E+00
RMM: 3 -0.689837696442E+03 -0.22141E-02 -0.20089E-01113891 0.109E+00 0.628E-01
RMM: 4 -0.689839874319E+03 -0.21779E-02 -0.48635E-02116494 0.490E-01 0.215E-01
RMM: 5 -0.689840639569E+03 -0.76525E-03 -0.92175E-03122188 0.201E-01 0.103E-01
RMM: 6 -0.689840773532E+03 -0.13396E-03 -0.15429E-03120097 0.863E-02 0.267E-02
RMM: 7 -0.689840799224E+03 -0.25692E-04 -0.36049E-04125970 0.389E-02 0.176E-02
RMM: 8 -0.689840804021E+03 -0.47972E-05 -0.59327E-05 91958 0.155E-02
51 F= -.68984080E+03 E0= -.68984981E+03 d E =-.480620E+00
curvature: -1.64 expect dE=-0.375E+01 dE for cont linesearch -0.141E-09
trial: gam= 0.62272 g(F)= 0.229E+01 g(S)= 0.000E+00 ort =-0.543E-04 (trialstep = 0.159E+00)
search vector abs. value= 0.156E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.690097608928E+03 -0.25681E+00 -0.26264E+01114888 0.123E+01 0.125E+00
RMM: 2 -0.690124941596E+03 -0.27333E-01 -0.44199E-01113880 0.156E+00 0.730E-01
RMM: 3 -0.690124636010E+03 0.30559E-03 -0.59351E-02113880 0.599E-01 0.317E-01
RMM: 4 -0.690125335625E+03 -0.69962E-03 -0.14020E-02116480 0.267E-01 0.116E-01
RMM: 5 -0.690125543877E+03 -0.20825E-03 -0.26942E-03121549 0.109E-01 0.542E-02
RMM: 6 -0.690125583980E+03 -0.40103E-04 -0.48290E-04119707 0.480E-02 0.153E-02
RMM: 7 -0.690125592819E+03 -0.88395E-05 -0.10728E-04110796 0.211E-02 0.815E-03
RMM: 8 -0.690125594110E+03 -0.12908E-05 -0.15399E-05 72864 0.829E-03
52 F= -.69012559E+03 E0= -.69013499E+03 d E =-.284790E+00
trial-energy change: -0.284790 1 .order -0.284456 -0.364453 -0.204459
step: 0.3628(harm= 0.3628) dis= 0.10979 next Energy= -690.255902 (dE=-0.415E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.690207629597E+03 -0.82037E-01 -0.42913E+01113880 0.157E+01 0.160E+00
RMM: 2 -0.690252847996E+03 -0.45218E-01 -0.72574E-01113880 0.200E+00 0.937E-01
RMM: 3 -0.690252226161E+03 0.62183E-03 -0.96847E-02113880 0.766E-01 0.411E-01
RMM: 4 -0.690253320651E+03 -0.10945E-02 -0.22942E-02116387 0.342E-01 0.152E-01
RMM: 5 -0.690253658617E+03 -0.33797E-03 -0.44053E-03121450 0.140E-01 0.710E-02
RMM: 6 -0.690253724015E+03 -0.65398E-04 -0.79074E-04120457 0.616E-02 0.198E-02
RMM: 7 -0.690253738534E+03 -0.14519E-04 -0.17748E-04123077 0.270E-02 0.108E-02
RMM: 8 -0.690253740751E+03 -0.22167E-05 -0.26331E-05 80069 0.104E-02
53 F= -.69025374E+03 E0= -.69026317E+03 d E =-.412937E+00
curvature: -1.24 expect dE=-0.191E+01 dE for cont linesearch -0.851E-04
trial: gam= 0.68127 g(F)= 0.154E+01 g(S)= 0.000E+00 ort =-0.328E-01 (trialstep = 0.200E+00)
search vector abs. value= 0.873E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.690467797719E+03 -0.21406E+00 -0.22825E+01114336 0.115E+01 0.115E+00
RMM: 2 -0.690492273898E+03 -0.24476E-01 -0.38685E-01113880 0.146E+00 0.689E-01
RMM: 3 -0.690492186728E+03 0.87170E-04 -0.52026E-02113880 0.557E-01 0.301E-01
RMM: 4 -0.690492816557E+03 -0.62983E-03 -0.12650E-02117582 0.250E-01 0.106E-01
RMM: 5 -0.690492987236E+03 -0.17068E-03 -0.22505E-03120692 0.101E-01 0.500E-02
RMM: 6 -0.690493022935E+03 -0.35700E-04 -0.43056E-04120445 0.452E-02 0.143E-02
RMM: 7 -0.690493030885E+03 -0.79501E-05 -0.91796E-05106188 0.195E-02
54 F= -.69049303E+03 E0= -.69050249E+03 d E =-.239290E+00
trial-energy change: -0.239290 1 .order -0.238994 -0.304476 -0.173512
step: 0.4650(harm= 0.4650) dis= 0.09434 next Energy= -690.607675 (dE=-0.354E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.690563866805E+03 -0.70844E-01 -0.40083E+01113880 0.152E+01 0.153E+00
RMM: 2 -0.690606649968E+03 -0.42783E-01 -0.67837E-01113880 0.194E+00 0.914E-01
RMM: 3 -0.690606472298E+03 0.17767E-03 -0.91566E-02113880 0.739E-01 0.397E-01
RMM: 4 -0.690607602677E+03 -0.11304E-02 -0.22166E-02117630 0.332E-01 0.141E-01
RMM: 5 -0.690607903266E+03 -0.30059E-03 -0.39226E-03120567 0.134E-01 0.661E-02
RMM: 6 -0.690607967421E+03 -0.64155E-04 -0.75821E-04121456 0.600E-02 0.188E-02
RMM: 7 -0.690607981862E+03 -0.14441E-04 -0.16509E-04119722 0.258E-02 0.921E-03
RMM: 8 -0.690607983713E+03 -0.18516E-05 -0.20934E-05 77640 0.931E-03
55 F= -.69060798E+03 E0= -.69061750E+03 d E =-.354243E+00
curvature: -1.33 expect dE=-0.252E+01 dE for cont linesearch -0.233E-05
trial: gam= 1.18127 g(F)= 0.189E+01 g(S)= 0.000E+00 ort =-0.390E-02 (trialstep = 0.157E+00)
search vector abs. value= 0.141E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.690811533724E+03 -0.20355E+00 -0.22958E+01114192 0.115E+01 0.114E+00
RMM: 2 -0.690836417180E+03 -0.24883E-01 -0.38572E-01113880 0.145E+00 0.688E-01
RMM: 3 -0.690836079629E+03 0.33755E-03 -0.52002E-02113887 0.555E-01 0.290E-01
RMM: 4 -0.690836766017E+03 -0.68639E-03 -0.12404E-02118023 0.245E-01 0.105E-01
RMM: 5 -0.690836918964E+03 -0.15295E-03 -0.20638E-03120026 0.996E-02 0.486E-02
RMM: 6 -0.690836956088E+03 -0.37124E-04 -0.41493E-04121385 0.442E-02 0.147E-02
RMM: 7 -0.690836962596E+03 -0.65085E-05 -0.83207E-05103722 0.193E-02
56 F= -.69083696E+03 E0= -.69084649E+03 d E =-.228979E+00
trial-energy change: -0.228979 1 .order -0.229722 -0.295689 -0.163755
step: 0.3689(harm= 0.3521) dis= 0.08599 next Energy= -690.945530 (dE=-0.338E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.690901280060E+03 -0.64324E-01 -0.41652E+01113880 0.155E+01 0.153E+00
RMM: 2 -0.690946926205E+03 -0.45646E-01 -0.70094E-01113880 0.195E+00 0.915E-01
RMM: 3 -0.690946821082E+03 0.10512E-03 -0.93882E-02113903 0.746E-01 0.402E-01
RMM: 4 -0.690947994924E+03 -0.11738E-02 -0.22383E-02117742 0.330E-01 0.144E-01
RMM: 5 -0.690948291378E+03 -0.29645E-03 -0.37923E-03120445 0.134E-01 0.683E-02
RMM: 6 -0.690948357265E+03 -0.65887E-04 -0.73712E-04121337 0.594E-02 0.186E-02
RMM: 7 -0.690948369124E+03 -0.11858E-04 -0.15809E-04119838 0.264E-02 0.113E-02
RMM: 8 -0.690948371648E+03 -0.25244E-05 -0.28366E-05 81273 0.108E-02
57 F= -.69094837E+03 E0= -.69095794E+03 d E =-.340388E+00
curvature: -1.31 expect dE=-0.205E+01 dE for cont linesearch -0.614E-04
trial: gam= 0.79367 g(F)= 0.157E+01 g(S)= 0.000E+00 ort = 0.257E-01 (trialstep = 0.199E+00)
search vector abs. value= 0.105E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.691154538072E+03 -0.20617E+00 -0.27651E+01114042 0.126E+01 0.124E+00
RMM: 2 -0.691181496033E+03 -0.26958E-01 -0.44505E-01113880 0.157E+00 0.738E-01
RMM: 3 -0.691181213800E+03 0.28223E-03 -0.63191E-02113891 0.609E-01 0.304E-01
RMM: 4 -0.691182120574E+03 -0.90677E-03 -0.15364E-02118911 0.270E-01 0.112E-01
RMM: 5 -0.691182294626E+03 -0.17405E-03 -0.24004E-03118987 0.108E-01 0.517E-02
RMM: 6 -0.691182340839E+03 -0.46212E-04 -0.53905E-04122938 0.493E-02 0.177E-02
RMM: 7 -0.691182349363E+03 -0.85239E-05 -0.10160E-04107234 0.204E-02 0.754E-03
RMM: 8 -0.691182350630E+03 -0.12673E-05 -0.14382E-05 72174 0.798E-03
58 F= -.69118235E+03 E0= -.69119176E+03 d E =-.233979E+00
trial-energy change: -0.233979 1 .order -0.233504 -0.316698 -0.150311
step: 0.3796(harm= 0.3796) dis= 0.06380 next Energy= -691.249770 (dE=-0.301E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.691226236348E+03 -0.43887E-01 -0.22571E+01114660 0.114E+01 0.111E+00
RMM: 2 -0.691248264465E+03 -0.22028E-01 -0.36401E-01113880 0.142E+00 0.668E-01
RMM: 3 -0.691247992132E+03 0.27233E-03 -0.51808E-02113893 0.552E-01 0.274E-01
RMM: 4 -0.691248743877E+03 -0.75174E-03 -0.12637E-02118978 0.245E-01 0.100E-01
RMM: 5 -0.691248883984E+03 -0.14011E-03 -0.19704E-03118931 0.983E-02 0.461E-02
RMM: 6 -0.691248921882E+03 -0.37898E-04 -0.44502E-04123308 0.447E-02 0.163E-02
RMM: 7 -0.691248928644E+03 -0.67622E-05 -0.80999E-05102995 0.184E-02
59 F= -.69124893E+03 E0= -.69125810E+03 d E =-.300557E+00
curvature: -1.25 expect dE=-0.147E+01 dE for cont linesearch -0.460E-04
trial: gam= 0.75789 g(F)= 0.117E+01 g(S)= 0.000E+00 ort =-0.196E-01 (trialstep = 0.235E+00)
search vector abs. value= 0.716E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.691418118288E+03 -0.16920E+00 -0.26045E+01113892 0.122E+01 0.121E+00
RMM: 2 -0.691444737320E+03 -0.26619E-01 -0.42985E-01113880 0.153E+00 0.737E-01
RMM: 3 -0.691444162763E+03 0.57456E-03 -0.58069E-02113880 0.581E-01 0.317E-01
RMM: 4 -0.691444852983E+03 -0.69022E-03 -0.14280E-02117597 0.261E-01 0.115E-01
RMM: 5 -0.691445048505E+03 -0.19552E-03 -0.25698E-03120843 0.106E-01 0.551E-02
RMM: 6 -0.691445086577E+03 -0.38072E-04 -0.47620E-04120422 0.472E-02 0.152E-02
RMM: 7 -0.691445095235E+03 -0.86575E-05 -0.99275E-05108297 0.201E-02
60 F= -.69144510E+03 E0= -.69145425E+03 d E =-.196167E+00
trial-energy change: -0.196167 1 .order -0.195874 -0.273030 -0.118718
step: 0.4167(harm= 0.4167) dis= 0.04450 next Energy= -691.490469 (dE=-0.242E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.691475424596E+03 -0.30338E-01 -0.15419E+01114912 0.941E+00 0.929E-01
RMM: 2 -0.691490959572E+03 -0.15535E-01 -0.25253E-01113880 0.117E+00 0.566E-01
RMM: 3 -0.691490619164E+03 0.34041E-03 -0.34381E-02113880 0.447E-01 0.238E-01
RMM: 4 -0.691491063358E+03 -0.44419E-03 -0.84800E-03117959 0.201E-01 0.862E-02
RMM: 5 -0.691491175244E+03 -0.11189E-03 -0.14876E-03120601 0.811E-02 0.414E-02
RMM: 6 -0.691491198253E+03 -0.23010E-04 -0.28333E-04120503 0.362E-02 0.119E-02
RMM: 7 -0.691491203123E+03 -0.48696E-05 -0.56062E-05 91807 0.154E-02
61 F= -.69149120E+03 E0= -.69150035E+03 d E =-.242274E+00
curvature: -1.29 expect dE=-0.148E+01 dE for cont linesearch -0.121E-05
trial: gam= 0.92430 g(F)= 0.115E+01 g(S)= 0.000E+00 ort = 0.259E-02 (trialstep = 0.267E+00)
search vector abs. value= 0.727E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.691632808945E+03 -0.14161E+00 -0.36687E+01113880 0.145E+01 0.145E+00
RMM: 2 -0.691678724203E+03 -0.45915E-01 -0.68100E-01113880 0.189E+00 0.884E-01
RMM: 3 -0.691678492848E+03 0.23135E-03 -0.86154E-02113890 0.708E-01 0.435E-01
RMM: 4 -0.691679055527E+03 -0.56268E-03 -0.21028E-02116860 0.320E-01 0.154E-01
RMM: 5 -0.691679371575E+03 -0.31605E-03 -0.39218E-03121869 0.130E-01 0.699E-02
RMM: 6 -0.691679427690E+03 -0.56115E-04 -0.68028E-04120269 0.567E-02 0.170E-02
RMM: 7 -0.691679440033E+03 -0.12344E-04 -0.15140E-04118580 0.248E-02 0.993E-03
RMM: 8 -0.691679441918E+03 -0.18850E-05 -0.21585E-05 77000 0.944E-03
62 F= -.69167944E+03 E0= -.69168889E+03 d E =-.188239E+00
trial-energy change: -0.188239 1 .order -0.190618 -0.308924 -0.072313
step: 0.3563(harm= 0.3491) dis= 0.03587 next Energy= -691.691371 (dE=-0.200E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.691686432788E+03 -0.69928E-02 -0.40481E+00120138 0.483E+00 0.477E-01
RMM: 2 -0.691691347806E+03 -0.49150E-02 -0.73259E-02113880 0.622E-01 0.289E-01
RMM: 3 -0.691691350018E+03 -0.22113E-05 -0.93784E-03113889 0.233E-01 0.138E-01
RMM: 4 -0.691691429326E+03 -0.79309E-04 -0.23101E-03117211 0.105E-01 0.473E-02
RMM: 5 -0.691691463393E+03 -0.34066E-04 -0.42124E-04121671 0.424E-02 0.226E-02
RMM: 6 -0.691691469459E+03 -0.60658E-05 -0.72591E-05105019 0.186E-02
63 F= -.69169147E+03 E0= -.69170099E+03 d E =-.200266E+00
curvature: -1.09 expect dE=-0.118E+01 dE for cont linesearch -0.455E-07
trial: gam= 0.93671 g(F)= 0.109E+01 g(S)= 0.000E+00 ort =-0.551E-03 (trialstep = 0.278E+00)
search vector abs. value= 0.747E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.691858363576E+03 -0.16690E+00 -0.41566E+01113880 0.154E+01 0.151E+00
RMM: 2 -0.691903864374E+03 -0.45501E-01 -0.69010E-01113880 0.192E+00 0.886E-01
RMM: 3 -0.691904201493E+03 -0.33712E-03 -0.89449E-02113899 0.724E-01 0.381E-01
RMM: 4 -0.691905361469E+03 -0.11600E-02 -0.21472E-02117003 0.322E-01 0.124E-01
RMM: 5 -0.691905667674E+03 -0.30620E-03 -0.39186E-03121106 0.131E-01 0.595E-02
RMM: 6 -0.691905729094E+03 -0.61420E-04 -0.71857E-04121383 0.572E-02 0.200E-02
RMM: 7 -0.691905740275E+03 -0.11181E-04 -0.13760E-04115526 0.244E-02 0.945E-03
RMM: 8 -0.691905742620E+03 -0.23450E-05 -0.25992E-05 79296 0.103E-02
64 F= -.69190574E+03 E0= -.69191523E+03 d E =-.214273E+00
trial-energy change: -0.214273 1 .order -0.213048 -0.301438 -0.124659
step: 0.4611(harm= 0.4737) dis= 0.05267 next Energy= -691.947210 (dE=-0.256E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.691927441962E+03 -0.21702E-01 -0.18115E+01114048 0.102E+01 0.997E-01
RMM: 2 -0.691947051602E+03 -0.19610E-01 -0.30000E-01113880 0.127E+00 0.587E-01
RMM: 3 -0.691947112810E+03 -0.61208E-04 -0.39064E-02113896 0.479E-01 0.248E-01
RMM: 4 -0.691947638539E+03 -0.52573E-03 -0.94042E-03117222 0.213E-01 0.815E-02
RMM: 5 -0.691947765386E+03 -0.12685E-03 -0.16785E-03120836 0.868E-02 0.387E-02
RMM: 6 -0.691947792233E+03 -0.26847E-04 -0.31653E-04121245 0.379E-02 0.132E-02
RMM: 7 -0.691947796846E+03 -0.46133E-05 -0.57245E-05 94090 0.161E-02
65 F= -.69194780E+03 E0= -.69195725E+03 d E =-.256327E+00
curvature: -1.62 expect dE=-0.200E+01 dE for cont linesearch -0.379E-05
trial: gam= 1.09996 g(F)= 0.124E+01 g(S)= 0.000E+00 ort = 0.418E-02 (trialstep = 0.228E+00)
search vector abs. value= 0.103E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.692099011834E+03 -0.15122E+00 -0.38188E+01113880 0.148E+01 0.143E+00
RMM: 2 -0.692143188277E+03 -0.44176E-01 -0.64736E-01113880 0.185E+00 0.874E-01
RMM: 3 -0.692143065657E+03 0.12262E-03 -0.82071E-02113884 0.688E-01 0.392E-01
RMM: 4 -0.692143947720E+03 -0.88206E-03 -0.20179E-02116904 0.310E-01 0.131E-01
RMM: 5 -0.692144251573E+03 -0.30385E-03 -0.38177E-03121719 0.127E-01 0.668E-02
RMM: 6 -0.692144304977E+03 -0.53405E-04 -0.66316E-04120448 0.554E-02 0.194E-02
RMM: 7 -0.692144316529E+03 -0.11551E-04 -0.13555E-04114500 0.237E-02 0.104E-02
RMM: 8 -0.692144318350E+03 -0.18209E-05 -0.20289E-05 76071 0.941E-03
66 F= -.69214432E+03 E0= -.69215402E+03 d E =-.196522E+00
trial-energy change: -0.196522 1 .order -0.196505 -0.283246 -0.109765
step: 0.3730(harm= 0.3730) dis= 0.05291 next Energy= -692.179027 (dE=-0.231E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.692161648837E+03 -0.17332E-01 -0.15294E+01115050 0.936E+00 0.905E-01
RMM: 2 -0.692178907058E+03 -0.17258E-01 -0.25575E-01113880 0.116E+00 0.552E-01
RMM: 3 -0.692178855381E+03 0.51677E-04 -0.32708E-02113881 0.434E-01 0.236E-01
RMM: 4 -0.692179266066E+03 -0.41068E-03 -0.80576E-03117284 0.195E-01 0.782E-02
RMM: 5 -0.692179382584E+03 -0.11652E-03 -0.14862E-03121550 0.794E-02 0.407E-02
RMM: 6 -0.692179404097E+03 -0.21513E-04 -0.26518E-04119883 0.348E-02 0.123E-02
RMM: 7 -0.692179408430E+03 -0.43329E-05 -0.51188E-05 90419 0.149E-02
67 F= -.69217941E+03 E0= -.69218928E+03 d E =-.231612E+00
curvature: -1.55 expect dE=-0.166E+01 dE for cont linesearch -0.913E-06
trial: gam= 0.86019 g(F)= 0.108E+01 g(S)= 0.000E+00 ort = 0.246E-02 (trialstep = 0.257E+00)
search vector abs. value= 0.868E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.692299999598E+03 -0.12060E+00 -0.40822E+01113880 0.153E+01 0.151E+00
RMM: 2 -0.692346254343E+03 -0.46255E-01 -0.70131E-01113880 0.193E+00 0.918E-01
RMM: 3 -0.692345934269E+03 0.32007E-03 -0.92070E-02113880 0.728E-01 0.422E-01
RMM: 4 -0.692347021463E+03 -0.10872E-02 -0.22048E-02117452 0.326E-01 0.165E-01
RMM: 5 -0.692347327889E+03 -0.30643E-03 -0.39592E-03120691 0.133E-01 0.744E-02
RMM: 6 -0.692347396906E+03 -0.69017E-04 -0.79837E-04121601 0.601E-02 0.204E-02
RMM: 7 -0.692347408766E+03 -0.11860E-04 -0.15657E-04119541 0.252E-02 0.117E-02
RMM: 8 -0.692347410869E+03 -0.21027E-05 -0.24534E-05 78602 0.101E-02
68 F= -.69234741E+03 E0= -.69235767E+03 d E =-.168002E+00
trial-energy change: -0.168002 1 .order -0.169669 -0.277523 -0.061814
step: 0.3358(harm= 0.3311) dis= 0.04498 next Energy= -692.356791 (dE=-0.177E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.692352559099E+03 -0.51503E-02 -0.37958E+00120462 0.466E+00 0.452E-01
RMM: 2 -0.692356785811E+03 -0.42267E-02 -0.64242E-02113880 0.583E-01 0.277E-01
RMM: 3 -0.692356773337E+03 0.12475E-04 -0.84937E-03113880 0.221E-01 0.122E-01
RMM: 4 -0.692356886980E+03 -0.11364E-03 -0.20483E-03117667 0.987E-02 0.463E-02
RMM: 5 -0.692356914921E+03 -0.27941E-04 -0.36743E-04120519 0.402E-02 0.220E-02
RMM: 6 -0.692356921112E+03 -0.61906E-05 -0.71532E-05105633 0.181E-02
69 F= -.69235692E+03 E0= -.69236727E+03 d E =-.177513E+00
curvature: -1.33 expect dE=-0.112E+01 dE for cont linesearch -0.371E-07
trial: gam= 0.78176 g(F)= 0.844E+00 g(S)= 0.000E+00 ort = 0.493E-03 (trialstep = 0.273E+00)
search vector abs. value= 0.615E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.692469870653E+03 -0.11296E+00 -0.33639E+01113880 0.139E+01 0.136E+00
RMM: 2 -0.692507012840E+03 -0.37142E-01 -0.57116E-01113880 0.175E+00 0.813E-01
RMM: 3 -0.692506876514E+03 0.13633E-03 -0.74447E-02113882 0.660E-01 0.354E-01
RMM: 4 -0.692507776318E+03 -0.89980E-03 -0.17969E-02117459 0.296E-01 0.125E-01
RMM: 5 -0.692508019252E+03 -0.24293E-03 -0.31399E-03120277 0.118E-01 0.598E-02
RMM: 6 -0.692508071073E+03 -0.51821E-04 -0.61871E-04120184 0.534E-02 0.170E-02
RMM: 7 -0.692508081871E+03 -0.10798E-04 -0.12572E-04114568 0.224E-02 0.841E-03
RMM: 8 -0.692508083482E+03 -0.16110E-05 -0.17780E-05 74452 0.879E-03
70 F= -.69250808E+03 E0= -.69251836E+03 d E =-.151162E+00
trial-energy change: -0.151162 1 .order -0.150397 -0.230554 -0.070241
step: 0.3880(harm= 0.3927) dis= 0.04356 next Energy= -692.522927 (dE=-0.166E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.692516417208E+03 -0.83353E-02 -0.59664E+00115584 0.584E+00 0.566E-01
RMM: 2 -0.692522980738E+03 -0.65635E-02 -0.10126E-01113880 0.736E-01 0.343E-01
RMM: 3 -0.692522940890E+03 0.39848E-04 -0.13242E-02113881 0.278E-01 0.147E-01
RMM: 4 -0.692523108091E+03 -0.16720E-03 -0.31967E-03117612 0.125E-01 0.513E-02
RMM: 5 -0.692523149336E+03 -0.41245E-04 -0.55401E-04120150 0.498E-02 0.247E-02
RMM: 6 -0.692523158316E+03 -0.89798E-05 -0.10994E-04111376 0.225E-02 0.709E-03
RMM: 7 -0.692523160055E+03 -0.17390E-05 -0.20343E-05 75380 0.942E-03
71 F= -.69252316E+03 E0= -.69253340E+03 d E =-.166239E+00
curvature: -1.43 expect dE=-0.111E+01 dE for cont linesearch -0.145E-05
trial: gam= 0.90238 g(F)= 0.778E+00 g(S)= 0.000E+00 ort = 0.250E-02 (trialstep = 0.296E+00)
search vector abs. value= 0.579E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.692621318600E+03 -0.98160E-01 -0.39035E+01113880 0.149E+01 0.141E+00
RMM: 2 -0.692668905383E+03 -0.47587E-01 -0.67225E-01113880 0.187E+00 0.857E-01
RMM: 3 -0.692669125875E+03 -0.22049E-03 -0.81028E-02113895 0.689E-01 0.392E-01
RMM: 4 -0.692669859641E+03 -0.73377E-03 -0.19234E-02116334 0.310E-01 0.122E-01
RMM: 5 -0.692670170456E+03 -0.31081E-03 -0.36959E-03121701 0.126E-01 0.663E-02
RMM: 6 -0.692670222072E+03 -0.51616E-04 -0.61556E-04118865 0.544E-02 0.175E-02
RMM: 7 -0.692670233854E+03 -0.11782E-04 -0.13660E-04117471 0.241E-02 0.958E-03
RMM: 8 -0.692670235882E+03 -0.20279E-05 -0.21426E-05 76900 0.964E-03
72 F= -.69267024E+03 E0= -.69268061E+03 d E =-.147076E+00
trial-energy change: -0.147076 1 .order -0.146816 -0.230851 -0.062781
step: 0.4066(harm= 0.4066) dis= 0.04330 next Energy= -692.681702 (dE=-0.159E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.692675360409E+03 -0.51266E-02 -0.54489E+00117612 0.557E+00 0.522E-01
RMM: 2 -0.692681888083E+03 -0.65277E-02 -0.92950E-02113880 0.697E-01 0.319E-01
RMM: 3 -0.692681914717E+03 -0.26634E-04 -0.11230E-02113898 0.257E-01 0.143E-01
RMM: 4 -0.692682028957E+03 -0.11424E-03 -0.26705E-03116527 0.115E-01 0.442E-02
RMM: 5 -0.692682070756E+03 -0.41799E-04 -0.50717E-04121596 0.466E-02 0.241E-02
RMM: 6 -0.692682077687E+03 -0.69315E-05 -0.84811E-05107114 0.202E-02
73 F= -.69268208E+03 E0= -.69269249E+03 d E =-.158918E+00
curvature: -1.51 expect dE=-0.116E+01 dE for cont linesearch -0.606E-07
trial: gam= 0.98183 g(F)= 0.766E+00 g(S)= 0.000E+00 ort =-0.482E-03 (trialstep = 0.290E+00)
search vector abs. value= 0.635E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.692759581852E+03 -0.77511E-01 -0.42862E+01113880 0.156E+01 0.145E+00
RMM: 2 -0.692812586339E+03 -0.53004E-01 -0.74833E-01113880 0.196E+00 0.893E-01
RMM: 3 -0.692813268210E+03 -0.68187E-03 -0.90993E-02113880 0.724E-01 0.430E-01
RMM: 4 -0.692814022166E+03 -0.75396E-03 -0.20419E-02115479 0.323E-01 0.144E-01
RMM: 5 -0.692814401961E+03 -0.37979E-03 -0.42761E-03122494 0.133E-01 0.706E-02
RMM: 6 -0.692814461536E+03 -0.59575E-04 -0.69099E-04118325 0.575E-02 0.176E-02
RMM: 7 -0.692814473699E+03 -0.12163E-04 -0.15075E-04117683 0.254E-02 0.107E-02
RMM: 8 -0.692814475964E+03 -0.22651E-05 -0.26394E-05 79093 0.104E-02
74 F= -.69281448E+03 E0= -.69282503E+03 d E =-.132398E+00
trial-energy change: -0.132398 1 .order -0.133582 -0.222293 -0.044871
step: 0.3676(harm= 0.3636) dis= 0.04379 next Energy= -692.820431 (dE=-0.138E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.692816787570E+03 -0.23139E-02 -0.30415E+00119922 0.414E+00 0.383E-01
RMM: 2 -0.692820433361E+03 -0.36458E-02 -0.51933E-02113880 0.517E-01 0.236E-01
RMM: 3 -0.692820481463E+03 -0.48101E-04 -0.63252E-03113880 0.191E-01 0.109E-01
RMM: 4 -0.692820546133E+03 -0.64671E-04 -0.14308E-03115939 0.850E-02 0.357E-02
RMM: 5 -0.692820571636E+03 -0.25503E-04 -0.29061E-04122169 0.349E-02 0.181E-02
RMM: 6 -0.692820575829E+03 -0.41931E-05 -0.47359E-05 91122 0.151E-02
75 F= -.69282058E+03 E0= -.69283116E+03 d E =-.138498E+00
curvature: -1.50 expect dE=-0.107E+01 dE for cont linesearch -0.654E-06
trial: gam= 0.91178 g(F)= 0.709E+00 g(S)= 0.000E+00 ort = 0.166E-02 (trialstep = 0.306E+00)
search vector abs. value= 0.599E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.692897322718E+03 -0.76751E-01 -0.48091E+01113880 0.164E+01 0.153E+00
RMM: 2 -0.692956901270E+03 -0.59579E-01 -0.83366E-01113880 0.207E+00 0.916E-01
RMM: 3 -0.692957798729E+03 -0.89746E-03 -0.99510E-02113880 0.762E-01 0.421E-01
RMM: 4 -0.692958713116E+03 -0.91439E-03 -0.22850E-02115661 0.341E-01 0.129E-01
RMM: 5 -0.692959114053E+03 -0.40094E-03 -0.46475E-03122048 0.139E-01 0.681E-02
RMM: 6 -0.692959175022E+03 -0.60969E-04 -0.73625E-04118015 0.599E-02 0.188E-02
RMM: 7 -0.692959188683E+03 -0.13662E-04 -0.16316E-04119364 0.266E-02 0.111E-02
RMM: 8 -0.692959191430E+03 -0.27470E-05 -0.29328E-05 80753 0.110E-02
76 F= -.69295919E+03 E0= -.69296951E+03 d E =-.138616E+00
trial-energy change: -0.138616 1 .order -0.137640 -0.217207 -0.058074
step: 0.4120(harm= 0.4173) dis= 0.05041 next Energy= -692.969329 (dE=-0.149E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.692962128991E+03 -0.29403E-02 -0.58200E+00114918 0.572E+00 0.527E-01
RMM: 2 -0.692969174824E+03 -0.70458E-02 -0.99595E-02113880 0.716E-01 0.319E-01
RMM: 3 -0.692969240462E+03 -0.65638E-04 -0.11881E-02113880 0.263E-01 0.142E-01
RMM: 4 -0.692969364190E+03 -0.12373E-03 -0.27375E-03115868 0.118E-01 0.433E-02
RMM: 5 -0.692969410073E+03 -0.45883E-04 -0.54834E-04121895 0.478E-02 0.232E-02
RMM: 6 -0.692969417271E+03 -0.71973E-05 -0.88137E-05107145 0.207E-02
77 F= -.69296942E+03 E0= -.69297964E+03 d E =-.148841E+00
curvature: -1.75 expect dE=-0.116E+01 dE for cont linesearch -0.226E-07
trial: gam= 0.93511 g(F)= 0.661E+00 g(S)= 0.000E+00 ort =-0.278E-03 (trialstep = 0.327E+00)
search vector abs. value= 0.590E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693025128449E+03 -0.55718E-01 -0.57493E+01113880 0.180E+01 0.163E+00
RMM: 2 -0.693099401933E+03 -0.74273E-01 -0.10009E+00113880 0.226E+00 0.984E-01
RMM: 3 -0.693101126246E+03 -0.17243E-02 -0.11537E-01113902 0.820E-01 0.473E-01
RMM: 4 -0.693102052039E+03 -0.92579E-03 -0.26263E-02115458 0.367E-01 0.139E-01
RMM: 5 -0.693102529516E+03 -0.47748E-03 -0.53436E-03122437 0.149E-01 0.772E-02
RMM: 6 -0.693102598694E+03 -0.69177E-04 -0.81698E-04118255 0.637E-02 0.197E-02
RMM: 7 -0.693102613636E+03 -0.14943E-04 -0.17915E-04120811 0.280E-02 0.114E-02
RMM: 8 -0.693102616691E+03 -0.30548E-05 -0.32968E-05 83997 0.117E-02
78 F= -.69310262E+03 E0= -.69311268E+03 d E =-.133199E+00
trial-energy change: -0.133199 1 .order -0.132403 -0.215927 -0.048880
step: 0.4192(harm= 0.4226) dis= 0.05168 next Energy= -693.109533 (dE=-0.140E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693103687965E+03 -0.10743E-02 -0.45865E+00118374 0.509E+00 0.456E-01
RMM: 2 -0.693109430593E+03 -0.57426E-02 -0.78202E-02113880 0.633E-01 0.278E-01
RMM: 3 -0.693109528753E+03 -0.98160E-04 -0.89587E-03113899 0.229E-01 0.128E-01
RMM: 4 -0.693109614202E+03 -0.85449E-04 -0.20581E-03115745 0.102E-01 0.379E-02
RMM: 5 -0.693109649682E+03 -0.35480E-04 -0.40997E-04122215 0.414E-02 0.213E-02
RMM: 6 -0.693109654956E+03 -0.52745E-05 -0.63924E-05101120 0.178E-02
79 F= -.69310965E+03 E0= -.69311968E+03 d E =-.140238E+00
curvature: -1.88 expect dE=-0.138E+01 dE for cont linesearch -0.487E-09
trial: gam= 1.10590 g(F)= 0.735E+00 g(S)= 0.000E+00 ort =-0.390E-04 (trialstep = 0.256E+00)
search vector abs. value= 0.795E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693167222466E+03 -0.57573E-01 -0.49943E+01113880 0.168E+01 0.152E+00
RMM: 2 -0.693232325901E+03 -0.65103E-01 -0.88362E-01113880 0.211E+00 0.913E-01
RMM: 3 -0.693234742956E+03 -0.24171E-02 -0.10188E-01113895 0.766E-01 0.476E-01
RMM: 4 -0.693235422249E+03 -0.67929E-03 -0.22751E-02115252 0.343E-01 0.147E-01
RMM: 5 -0.693235871135E+03 -0.44889E-03 -0.47799E-03122858 0.140E-01 0.746E-02
RMM: 6 -0.693235933523E+03 -0.62389E-04 -0.72522E-04117491 0.599E-02 0.196E-02
RMM: 7 -0.693235947635E+03 -0.14112E-04 -0.16210E-04118692 0.264E-02 0.105E-02
RMM: 8 -0.693235949880E+03 -0.22445E-05 -0.27019E-05 80233 0.107E-02
80 F= -.69323595E+03 E0= -.69324594E+03 d E =-.126295E+00
trial-energy change: -0.126295 1 .order -0.126894 -0.188333 -0.065454
step: 0.3994(harm= 0.3929) dis= 0.06358 next Energy= -693.254110 (dE=-0.144E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693233451492E+03 0.24961E-02 -0.15559E+01113880 0.934E+00 0.839E-01
RMM: 2 -0.693253236637E+03 -0.19785E-01 -0.26998E-01113880 0.117E+00 0.507E-01
RMM: 3 -0.693253925710E+03 -0.68907E-03 -0.30864E-02113892 0.422E-01 0.255E-01
RMM: 4 -0.693254172373E+03 -0.24666E-03 -0.69341E-03115310 0.189E-01 0.775E-02
RMM: 5 -0.693254306443E+03 -0.13407E-03 -0.14477E-03122878 0.767E-02 0.410E-02
RMM: 6 -0.693254325407E+03 -0.18964E-04 -0.21902E-04116608 0.330E-02 0.101E-02
RMM: 7 -0.693254329438E+03 -0.40308E-05 -0.47599E-05 89639 0.146E-02
81 F= -.69325433E+03 E0= -.69326430E+03 d E =-.144674E+00
curvature: -2.12 expect dE=-0.165E+01 dE for cont linesearch -0.115E-06
trial: gam= 1.05930 g(F)= 0.777E+00 g(S)= 0.000E+00 ort = 0.657E-03 (trialstep = 0.234E+00)
search vector abs. value= 0.970E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693313385044E+03 -0.59060E-01 -0.53816E+01113880 0.174E+01 0.155E+00
RMM: 2 -0.693384315225E+03 -0.70930E-01 -0.94836E-01113880 0.218E+00 0.914E-01
RMM: 3 -0.693387399832E+03 -0.30846E-02 -0.10766E-01113907 0.790E-01 0.458E-01
RMM: 4 -0.693388294179E+03 -0.89435E-03 -0.24112E-02114976 0.354E-01 0.125E-01
RMM: 5 -0.693388755198E+03 -0.46102E-03 -0.50608E-03122944 0.144E-01 0.730E-02
RMM: 6 -0.693388816427E+03 -0.61229E-04 -0.75028E-04116885 0.613E-02 0.203E-02
RMM: 7 -0.693388830931E+03 -0.14504E-04 -0.17427E-04120121 0.274E-02 0.111E-02
RMM: 8 -0.693388833427E+03 -0.24963E-05 -0.29485E-05 81340 0.112E-02
82 F= -.69338883E+03 E0= -.69339864E+03 d E =-.134504E+00
trial-energy change: -0.134504 1 .order -0.134179 -0.181704 -0.086655
step: 0.4385(harm= 0.4464) dis= 0.08090 next Energy= -693.427091 (dE=-0.173E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693369451269E+03 0.19380E-01 -0.41497E+01113880 0.153E+01 0.136E+00
RMM: 2 -0.693423948772E+03 -0.54498E-01 -0.73023E-01113880 0.192E+00 0.804E-01
RMM: 3 -0.693426238603E+03 -0.22898E-02 -0.82460E-02113911 0.692E-01 0.400E-01
RMM: 4 -0.693426929099E+03 -0.69050E-03 -0.18463E-02114952 0.310E-01 0.108E-01
RMM: 5 -0.693427279637E+03 -0.35054E-03 -0.38754E-03122939 0.126E-01 0.631E-02
RMM: 6 -0.693427326460E+03 -0.46823E-04 -0.57310E-04116603 0.536E-02 0.175E-02
RMM: 7 -0.693427337500E+03 -0.11040E-04 -0.13345E-04116326 0.240E-02 0.976E-03
RMM: 8 -0.693427339381E+03 -0.18817E-05 -0.22230E-05 76829 0.981E-03
83 F= -.69342734E+03 E0= -.69343702E+03 d E =-.173010E+00
curvature: -2.78 expect dE=-0.204E+01 dE for cont linesearch -0.107E-05
trial: gam= 0.94413 g(F)= 0.735E+00 g(S)= 0.000E+00 ort = 0.193E-02 (trialstep = 0.275E+00)
search vector abs. value= 0.938E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693454841738E+03 -0.27504E-01 -0.74093E+01113880 0.204E+01 0.180E+00
RMM: 2 -0.693558934971E+03 -0.10409E+00 -0.13432E+00113880 0.257E+00 0.107E+00
RMM: 3 -0.693563601669E+03 -0.46667E-02 -0.14833E-01113887 0.920E-01 0.551E-01
RMM: 4 -0.693564571597E+03 -0.96993E-03 -0.33085E-02114940 0.413E-01 0.151E-01
RMM: 5 -0.693565204875E+03 -0.63328E-03 -0.67617E-03123375 0.165E-01 0.853E-02
RMM: 6 -0.693565286601E+03 -0.81726E-04 -0.94793E-04118361 0.690E-02 0.244E-02
RMM: 7 -0.693565304861E+03 -0.18261E-04 -0.20511E-04122839 0.301E-02 0.113E-02
RMM: 8 -0.693565307974E+03 -0.31124E-05 -0.35424E-05 84623 0.122E-02
84 F= -.69356531E+03 E0= -.69357489E+03 d E =-.137969E+00
trial-energy change: -0.137969 1 .order -0.137122 -0.202261 -0.071982
step: 0.4177(harm= 0.4262) dis= 0.07870 next Energy= -693.584200 (dE=-0.157E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693556080268E+03 0.92246E-02 -0.20191E+01114030 0.107E+01 0.924E-01
RMM: 2 -0.693583251698E+03 -0.27171E-01 -0.35489E-01113880 0.133E+00 0.557E-01
RMM: 3 -0.693584237326E+03 -0.98563E-03 -0.38294E-02113887 0.473E-01 0.277E-01
RMM: 4 -0.693584529905E+03 -0.29258E-03 -0.86212E-03114722 0.212E-01 0.717E-02
RMM: 5 -0.693584698569E+03 -0.16866E-03 -0.18469E-03123266 0.866E-02 0.432E-02
RMM: 6 -0.693584720718E+03 -0.22149E-04 -0.26375E-04117411 0.365E-02 0.115E-02
RMM: 7 -0.693584725555E+03 -0.48371E-05 -0.55969E-05 93650 0.161E-02
85 F= -.69358473E+03 E0= -.69359425E+03 d E =-.157386E+00
curvature: -2.71 expect dE=-0.237E+01 dE for cont linesearch -0.541E-05
trial: gam= 1.18382 g(F)= 0.874E+00 g(S)= 0.000E+00 ort = 0.433E-02 (trialstep = 0.203E+00)
search vector abs. value= 0.140E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693625805707E+03 -0.41085E-01 -0.62397E+01113880 0.187E+01 0.164E+00
RMM: 2 -0.693712746006E+03 -0.86940E-01 -0.11274E+00113880 0.236E+00 0.966E-01
RMM: 3 -0.693717365001E+03 -0.46190E-02 -0.12562E-01113894 0.846E-01 0.503E-01
RMM: 4 -0.693718311181E+03 -0.94618E-03 -0.27234E-02114952 0.376E-01 0.138E-01
RMM: 5 -0.693718858585E+03 -0.54740E-03 -0.56440E-03123863 0.151E-01 0.750E-02
RMM: 6 -0.693718930971E+03 -0.72385E-04 -0.79586E-04118852 0.629E-02 0.211E-02
RMM: 7 -0.693718946341E+03 -0.15371E-04 -0.17208E-04118871 0.271E-02 0.106E-02
RMM: 8 -0.693718948484E+03 -0.21426E-05 -0.25417E-05 80043 0.104E-02
86 F= -.69371895E+03 E0= -.69372846E+03 d E =-.134223E+00
trial-energy change: -0.134223 1 .order -0.134321 -0.178240 -0.090402
step: 0.4113(harm= 0.4113) dis= 0.10387 next Energy= -693.765567 (dE=-0.181E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693667661293E+03 0.51285E-01 -0.66045E+01113880 0.193E+01 0.169E+00
RMM: 2 -0.693760855036E+03 -0.93194E-01 -0.12053E+00113880 0.242E+00 0.992E-01
RMM: 3 -0.693766117247E+03 -0.52622E-02 -0.13465E-01113894 0.871E-01 0.519E-01
RMM: 4 -0.693767121338E+03 -0.10041E-02 -0.29013E-02114944 0.387E-01 0.142E-01
RMM: 5 -0.693767706268E+03 -0.58493E-03 -0.60200E-03123998 0.155E-01 0.778E-02
RMM: 6 -0.693767782543E+03 -0.76275E-04 -0.84498E-04118931 0.646E-02 0.224E-02
RMM: 7 -0.693767798844E+03 -0.16301E-04 -0.18170E-04119863 0.278E-02 0.109E-02
RMM: 8 -0.693767801128E+03 -0.22845E-05 -0.27193E-05 80651 0.108E-02
87 F= -.69376780E+03 E0= -.69377731E+03 d E =-.183076E+00
curvature: -3.28 expect dE=-0.292E+01 dE for cont linesearch -0.129E-03
trial: gam= 0.99284 g(F)= 0.891E+00 g(S)= 0.000E+00 ort = 0.235E-01 (trialstep = 0.232E+00)
search vector abs. value= 0.148E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693781418317E+03 -0.13619E-01 -0.88916E+01113880 0.223E+01 0.194E+00
RMM: 2 -0.693912485866E+03 -0.13107E+00 -0.16594E+00113880 0.282E+00 0.114E+00
RMM: 3 -0.693920741915E+03 -0.82560E-02 -0.18831E-01114191 0.101E+00 0.606E-01
RMM: 4 -0.693921759671E+03 -0.10178E-02 -0.37383E-02114857 0.441E-01 0.156E-01
RMM: 5 -0.693922530435E+03 -0.77076E-03 -0.80022E-03123420 0.179E-01 0.879E-02
RMM: 6 -0.693922632608E+03 -0.10217E-03 -0.11629E-03120021 0.750E-02 0.304E-02
RMM: 7 -0.693922653728E+03 -0.21121E-04 -0.23227E-04122463 0.317E-02 0.115E-02
RMM: 8 -0.693922656855E+03 -0.31271E-05 -0.36110E-05 84837 0.125E-02
88 F= -.69392266E+03 E0= -.69393204E+03 d E =-.154856E+00
trial-energy change: -0.154856 1 .order -0.154641 -0.212240 -0.097043
step: 0.4278(harm= 0.4278) dis= 0.11826 next Energy= -693.963317 (dE=-0.196E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693865238831E+03 0.57415E-01 -0.63113E+01113880 0.188E+01 0.163E+00
RMM: 2 -0.693957247344E+03 -0.92009E-01 -0.11695E+00113880 0.237E+00 0.959E-01
RMM: 3 -0.693962881247E+03 -0.56339E-02 -0.13104E-01114198 0.848E-01 0.504E-01
RMM: 4 -0.693963652995E+03 -0.77175E-03 -0.26253E-02114851 0.370E-01 0.127E-01
RMM: 5 -0.693964190470E+03 -0.53748E-03 -0.56270E-03123442 0.150E-01 0.732E-02
RMM: 6 -0.693964261572E+03 -0.71103E-04 -0.81705E-04119535 0.629E-02 0.244E-02
RMM: 7 -0.693964276563E+03 -0.14991E-04 -0.16486E-04118369 0.267E-02 0.977E-03
RMM: 8 -0.693964278680E+03 -0.21167E-05 -0.24614E-05 79783 0.104E-02
89 F= -.69396428E+03 E0= -.69397354E+03 d E =-.196478E+00
curvature: -3.46 expect dE=-0.305E+01 dE for cont linesearch -0.363E-05
trial: gam= 1.03495 g(F)= 0.883E+00 g(S)= 0.000E+00 ort = 0.394E-02 (trialstep = 0.240E+00)
search vector abs. value= 0.167E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693942314249E+03 0.21962E-01 -0.10871E+02113880 0.246E+01 0.213E+00
RMM: 2 -0.694109770271E+03 -0.16746E+00 -0.20781E+00113880 0.314E+00 0.126E+00
RMM: 3 -0.694120418590E+03 -0.10648E-01 -0.23224E-01114140 0.111E+00 0.675E-01
RMM: 4 -0.694121483983E+03 -0.10654E-02 -0.44941E-02114704 0.484E-01 0.170E-01
RMM: 5 -0.694122402665E+03 -0.91868E-03 -0.96153E-03123356 0.197E-01 0.961E-02
RMM: 6 -0.694122524131E+03 -0.12147E-03 -0.13851E-03119691 0.823E-02 0.367E-02
RMM: 7 -0.694122549926E+03 -0.25795E-04 -0.27958E-04122525 0.354E-02 0.116E-02
RMM: 8 -0.694122554188E+03 -0.42622E-05 -0.50325E-05 88871 0.147E-02
90 F= -.69412255E+03 E0= -.69413164E+03 d E =-.158276E+00
trial-energy change: -0.158276 1 .order -0.157187 -0.212733 -0.101640
step: 0.4380(harm= 0.4592) dis= 0.13628 next Energy= -694.165155 (dE=-0.201E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.694048375467E+03 0.74174E-01 -0.74281E+01113880 0.203E+01 0.175E+00
RMM: 2 -0.694159566232E+03 -0.11119E+00 -0.13894E+00113880 0.258E+00 0.104E+00
RMM: 3 -0.694165376368E+03 -0.58101E-02 -0.14687E-01113880 0.910E-01 0.542E-01
RMM: 4 -0.694166345195E+03 -0.96883E-03 -0.31531E-02114675 0.406E-01 0.135E-01
RMM: 5 -0.694166975272E+03 -0.63008E-03 -0.67783E-03123238 0.165E-01 0.804E-02
RMM: 6 -0.694167061603E+03 -0.86331E-04 -0.98438E-04119029 0.695E-02 0.276E-02
RMM: 7 -0.694167080901E+03 -0.19298E-04 -0.20679E-04121480 0.301E-02 0.105E-02
RMM: 8 -0.694167083851E+03 -0.29500E-05 -0.33590E-05 82633 0.120E-02
91 F= -.69416708E+03 E0= -.69417588E+03 d E =-.202805E+00
curvature: -4.29 expect dE=-0.436E+01 dE for cont linesearch -0.859E-04
trial: gam= 1.11123 g(F)= 0.102E+01 g(S)= 0.000E+00 ort = 0.183E-01 (trialstep = 0.215E+00)
search vector abs. value= 0.217E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.694134335453E+03 0.32745E-01 -0.11588E+02113880 0.253E+01 0.220E+00
RMM: 2 -0.694315560527E+03 -0.18123E+00 -0.22526E+00113880 0.324E+00 0.129E+00
RMM: 3 -0.694327281596E+03 -0.11721E-01 -0.24966E-01114012 0.115E+00 0.717E-01
RMM: 4 -0.694328439105E+03 -0.11575E-02 -0.50180E-02114798 0.509E-01 0.184E-01
RMM: 5 -0.694329438537E+03 -0.99943E-03 -0.10408E-02123332 0.204E-01 0.999E-02
RMM: 6 -0.694329571429E+03 -0.13289E-03 -0.15155E-03120165 0.854E-02 0.407E-02
RMM: 7 -0.694329599595E+03 -0.28167E-04 -0.30021E-04122120 0.365E-02 0.121E-02
RMM: 8 -0.694329604128E+03 -0.45324E-05 -0.55200E-05 90278 0.153E-02
92 F= -.69432960E+03 E0= -.69433819E+03 d E =-.162520E+00
trial-energy change: -0.162520 1 .order -0.162955 -0.223326 -0.102584
step: 0.4059(harm= 0.3982) dis= 0.15332 next Energy= -694.374731 (dE=-0.208E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.694223528911E+03 0.10607E+00 -0.90814E+01113880 0.224E+01 0.195E+00
RMM: 2 -0.694363986401E+03 -0.14046E+00 -0.17520E+00113880 0.286E+00 0.114E+00
RMM: 3 -0.694373311748E+03 -0.93253E-02 -0.19350E-01113885 0.102E+00 0.624E-01
RMM: 4 -0.694374485642E+03 -0.11739E-02 -0.40123E-02114885 0.453E-01 0.161E-01
RMM: 5 -0.694375269757E+03 -0.78412E-03 -0.82156E-03123416 0.180E-01 0.890E-02
RMM: 6 -0.694375372642E+03 -0.10288E-03 -0.11835E-03119791 0.756E-02 0.344E-02
RMM: 7 -0.694375395329E+03 -0.22687E-04 -0.23935E-04121146 0.324E-02 0.109E-02
RMM: 8 -0.694375398721E+03 -0.33925E-05 -0.41836E-05 85849 0.133E-02
93 F= -.69437540E+03 E0= -.69438375E+03 d E =-.208315E+00
curvature: -4.16 expect dE=-0.452E+01 dE for cont linesearch -0.193E-05
trial: gam= 1.03073 g(F)= 0.109E+01 g(S)= 0.000E+00 ort = 0.317E-02 (trialstep = 0.228E+00)
search vector abs. value= 0.241E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.694300985280E+03 0.74410E-01 -0.14643E+02113880 0.283E+01 0.248E+00
RMM: 2 -0.694544197451E+03 -0.24321E+00 -0.29918E+00113880 0.368E+00 0.144E+00
RMM: 3 -0.694563120498E+03 -0.18923E-01 -0.34528E-01114170 0.132E+00 0.820E-01
RMM: 4 -0.694564256206E+03 -0.11357E-02 -0.65007E-02114856 0.575E-01 0.210E-01
RMM: 5 -0.694565544842E+03 -0.12886E-02 -0.13380E-02123077 0.230E-01 0.109E-01
RMM: 6 -0.694565705471E+03 -0.16063E-03 -0.19394E-03121428 0.957E-02 0.517E-02
RMM: 7 -0.694565736862E+03 -0.31391E-04 -0.34916E-04119505 0.406E-02 0.123E-02
RMM: 8 -0.694565743378E+03 -0.65156E-05 -0.79236E-05 99428 0.182E-02
94 F= -.69456574E+03 E0= -.69457395E+03 d E =-.190345E+00
trial-energy change: -0.190345 1 .order -0.189532 -0.248592 -0.130471
step: 0.4598(harm= 0.4792) dis= 0.19407 next Energy= -694.633114 (dE=-0.258E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.694357431413E+03 0.20831E+00 -0.15184E+02113880 0.289E+01 0.255E+00
RMM: 2 -0.694613163246E+03 -0.25573E+00 -0.31516E+00113880 0.379E+00 0.147E+00
RMM: 3 -0.694633369697E+03 -0.20206E-01 -0.35899E-01114028 0.136E+00 0.842E-01
RMM: 4 -0.694634790839E+03 -0.14211E-02 -0.70933E-02114850 0.601E-01 0.218E-01
RMM: 5 -0.694636217854E+03 -0.14270E-02 -0.14923E-02123175 0.242E-01 0.117E-01
RMM: 6 -0.694636381574E+03 -0.16372E-03 -0.21289E-03121189 0.101E-01 0.565E-02
RMM: 7 -0.694636417847E+03 -0.36273E-04 -0.39750E-04118479 0.434E-02 0.128E-02
RMM: 8 -0.694636425541E+03 -0.76941E-05 -0.94454E-05103136 0.197E-02
95 F= -.69463643E+03 E0= -.69464451E+03 d E =-.261027E+00
curvature: -5.27 expect dE=-0.584E+01 dE for cont linesearch -0.911E-04
trial: gam= 0.93259 g(F)= 0.111E+01 g(S)= 0.000E+00 ort = 0.204E-01 (trialstep = 0.274E+00)
search vector abs. value= 0.221E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.694459234724E+03 0.17718E+00 -0.19588E+02113880 0.327E+01 0.287E+00
RMM: 2 -0.694812558264E+03 -0.35332E+00 -0.42661E+00113880 0.435E+00 0.168E+00
RMM: 3 -0.694837326230E+03 -0.24768E-01 -0.46338E-01113896 0.155E+00 0.985E-01
RMM: 4 -0.694838063939E+03 -0.73771E-03 -0.96262E-02114681 0.701E-01 0.246E-01
RMM: 5 -0.694839931897E+03 -0.18680E-02 -0.20841E-02122405 0.285E-01 0.139E-01
RMM: 6 -0.694840149436E+03 -0.21754E-03 -0.30198E-03121710 0.119E-01 0.744E-02
RMM: 7 -0.694840196302E+03 -0.46867E-04 -0.55755E-04114240 0.531E-02 0.145E-02
RMM: 8 -0.694840210078E+03 -0.13775E-04 -0.16456E-04117943 0.254E-02 0.115E-02
RMM: 9 -0.694840212411E+03 -0.23329E-05 -0.21403E-05 74601 0.950E-03
96 F= -.69484021E+03 E0= -.69484816E+03 d E =-.203787E+00
trial-energy change: -0.203787 1 .order -0.200377 -0.309175 -0.091579
step: 0.3763(harm= 0.3895) dis= 0.15864 next Energy= -694.857457 (dE=-0.221E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.694813540439E+03 0.26670E-01 -0.27418E+01116934 0.122E+01 0.104E+00
RMM: 2 -0.694854804020E+03 -0.41264E-01 -0.51474E-01113880 0.154E+00 0.621E-01
RMM: 3 -0.694856860023E+03 -0.20560E-02 -0.52084E-02113888 0.537E-01 0.332E-01
RMM: 4 -0.694857156011E+03 -0.29599E-03 -0.11562E-02114665 0.241E-01 0.778E-02
RMM: 5 -0.694857384486E+03 -0.22847E-03 -0.25159E-03122990 0.975E-02 0.476E-02
RMM: 6 -0.694857412892E+03 -0.28406E-04 -0.35319E-04118671 0.412E-02 0.170E-02
RMM: 7 -0.694857419629E+03 -0.67370E-05 -0.71951E-05 99818 0.177E-02
97 F= -.69485742E+03 E0= -.69486532E+03 d E =-.220994E+00
curvature: -3.77 expect dE=-0.378E+01 dE for cont linesearch -0.450E-05
trial: gam= 0.81729 g(F)= 0.100E+01 g(S)= 0.000E+00 ort =-0.514E-02 (trialstep = 0.295E+00)
search vector abs. value= 0.158E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.694738131369E+03 0.11928E+00 -0.16110E+02113880 0.296E+01 0.261E+00
RMM: 2 -0.695018088789E+03 -0.27996E+00 -0.34410E+00113880 0.392E+00 0.152E+00
RMM: 3 -0.695039220396E+03 -0.21132E-01 -0.37701E-01113934 0.140E+00 0.914E-01
RMM: 4 -0.695039952732E+03 -0.73234E-03 -0.76300E-02114791 0.625E-01 0.244E-01
RMM: 5 -0.695041516587E+03 -0.15639E-02 -0.16396E-02122842 0.255E-01 0.127E-01
RMM: 6 -0.695041699164E+03 -0.18258E-03 -0.23978E-03121124 0.107E-01 0.621E-02
RMM: 7 -0.695041740756E+03 -0.41592E-04 -0.45527E-04116841 0.468E-02 0.136E-02
RMM: 8 -0.695041750761E+03 -0.10005E-04 -0.11723E-04108007 0.213E-02 0.949E-03
RMM: 9 -0.695041752534E+03 -0.17726E-05 -0.16219E-05 73173 0.839E-03
98 F= -.69504175E+03 E0= -.69504988E+03 d E =-.184333E+00
trial-energy change: -0.184333 1 .order -0.184137 -0.293541 -0.074734
step: 0.3952(harm= 0.3952) dis= 0.13832 next Energy= -695.054320 (dE=-0.197E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.695024619581E+03 0.17131E-01 -0.18887E+01117408 0.102E+01 0.862E-01
RMM: 2 -0.695052581921E+03 -0.27962E-01 -0.35229E-01113880 0.128E+00 0.513E-01
RMM: 3 -0.695054187282E+03 -0.16054E-02 -0.36332E-02113905 0.447E-01 0.278E-01
RMM: 4 -0.695054418655E+03 -0.23137E-03 -0.78702E-03114900 0.199E-01 0.682E-02
RMM: 5 -0.695054577116E+03 -0.15846E-03 -0.16718E-03123262 0.805E-02 0.404E-02
RMM: 6 -0.695054597748E+03 -0.20632E-04 -0.24072E-04117774 0.343E-02 0.130E-02
RMM: 7 -0.695054602420E+03 -0.46719E-05 -0.50084E-05 89452 0.148E-02
99 F= -.69505460E+03 E0= -.69506281E+03 d E =-.197183E+00
curvature: -3.13 expect dE=-0.268E+01 dE for cont linesearch -0.215E-06
trial: gam= 0.75454 g(F)= 0.857E+00 g(S)= 0.000E+00 ort =-0.104E-02 (trialstep = 0.315E+00)
search vector abs. value= 0.984E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.695031073885E+03 0.23524E-01 -0.11483E+02113880 0.250E+01 0.218E+00
RMM: 2 -0.695216977575E+03 -0.18590E+00 -0.23078E+00113880 0.323E+00 0.128E+00
RMM: 3 -0.695229540599E+03 -0.12563E-01 -0.25335E-01114049 0.115E+00 0.719E-01
RMM: 4 -0.695230734435E+03 -0.11938E-02 -0.52416E-02114831 0.512E-01 0.190E-01
RMM: 5 -0.695231738232E+03 -0.10038E-02 -0.10557E-02122684 0.204E-01 0.102E-01
RMM: 6 -0.695231864185E+03 -0.12595E-03 -0.15658E-03119375 0.865E-02 0.385E-02
RMM: 7 -0.695231893940E+03 -0.29755E-04 -0.32946E-04125256 0.372E-02 0.139E-02
RMM: 8 -0.695231898214E+03 -0.42738E-05 -0.55337E-05 90674 0.151E-02
100 F= -.69523190E+03 E0= -.69524012E+03 d E =-.177296E+00
trial-energy change: -0.177296 1 .order -0.176483 -0.269307 -0.083658
step: 0.4513(harm= 0.4565) dis= 0.11907 next Energy= -695.250130 (dE=-0.196E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.695216177231E+03 0.15717E-01 -0.21721E+01114774 0.109E+01 0.931E-01
RMM: 2 -0.695248172989E+03 -0.31996E-01 -0.40463E-01113880 0.137E+00 0.552E-01
RMM: 3 -0.695249907894E+03 -0.17349E-02 -0.42303E-02113986 0.480E-01 0.290E-01
RMM: 4 -0.695250214644E+03 -0.30675E-03 -0.90657E-03114627 0.213E-01 0.734E-02
RMM: 5 -0.695250391253E+03 -0.17661E-03 -0.19034E-03122718 0.865E-02 0.432E-02
RMM: 6 -0.695250415202E+03 -0.23949E-04 -0.28460E-04117078 0.372E-02 0.129E-02
RMM: 7 -0.695250420377E+03 -0.51748E-05 -0.62162E-05 94065 0.163E-02
101 F= -.69525042E+03 E0= -.69525865E+03 d E =-.195818E+00
curvature: -2.62 expect dE=-0.210E+01 dE for cont linesearch -0.626E-06
trial: gam= 0.91526 g(F)= 0.802E+00 g(S)= 0.000E+00 ort = 0.153E-02 (trialstep = 0.342E+00)
search vector abs. value= 0.905E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.695215617449E+03 0.34798E-01 -0.11911E+02113880 0.256E+01 0.220E+00
RMM: 2 -0.695404782312E+03 -0.18916E+00 -0.23424E+00113880 0.329E+00 0.132E+00
RMM: 3 -0.695416334302E+03 -0.11552E-01 -0.25385E-01113893 0.117E+00 0.719E-01
RMM: 4 -0.695417617478E+03 -0.12832E-02 -0.54754E-02114733 0.527E-01 0.179E-01
RMM: 5 -0.695418718664E+03 -0.11012E-02 -0.11833E-02122837 0.215E-01 0.105E-01
RMM: 6 -0.695418851289E+03 -0.13262E-03 -0.17077E-03119709 0.904E-02 0.411E-02
RMM: 7 -0.695418884049E+03 -0.32760E-04 -0.36187E-04123870 0.397E-02 0.136E-02
RMM: 8 -0.695418889524E+03 -0.54751E-05 -0.64314E-05 93794 0.161E-02
102 F= -.69541889E+03 E0= -.69542686E+03 d E =-.168469E+00
trial-energy change: -0.168469 1 .order -0.166711 -0.274741 -0.058680
step: 0.4295(harm= 0.4349) dis= 0.09996 next Energy= -695.426427 (dE=-0.176E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.695414922087E+03 0.39620E-02 -0.78363E+00120030 0.658E+00 0.548E-01
RMM: 2 -0.695426011823E+03 -0.11090E-01 -0.14036E-01113880 0.816E-01 0.335E-01
RMM: 3 -0.695426512785E+03 -0.50096E-03 -0.14560E-02113886 0.286E-01 0.170E-01
RMM: 4 -0.695426631169E+03 -0.11838E-03 -0.32996E-03114766 0.128E-01 0.427E-02
RMM: 5 -0.695426696461E+03 -0.65292E-04 -0.71868E-04123180 0.522E-02 0.264E-02
RMM: 6 -0.695426704703E+03 -0.82418E-05 -0.10246E-04109993 0.222E-02 0.697E-03
RMM: 7 -0.695426706538E+03 -0.18353E-05 -0.22025E-05 76561 0.993E-03
103 F= -.69542671E+03 E0= -.69543462E+03 d E =-.176286E+00
curvature: -2.44 expect dE=-0.169E+01 dE for cont linesearch -0.259E-05
trial: gam= 0.85341 g(F)= 0.692E+00 g(S)= 0.000E+00 ort = 0.310E-02 (trialstep = 0.360E+00)
search vector abs. value= 0.729E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.695421497290E+03 0.52074E-02 -0.10159E+02113880 0.237E+01 0.207E+00
RMM: 2 -0.695576150766E+03 -0.15465E+00 -0.19477E+00113880 0.303E+00 0.122E+00
RMM: 3 -0.695586218790E+03 -0.10068E-01 -0.21500E-01114026 0.108E+00 0.665E-01
RMM: 4 -0.695587646582E+03 -0.14278E-02 -0.45422E-02114929 0.479E-01 0.180E-01
RMM: 5 -0.695588595327E+03 -0.94875E-03 -0.96996E-03122970 0.197E-01 0.101E-01
RMM: 6 -0.695588715152E+03 -0.11982E-03 -0.14348E-03118960 0.833E-02 0.304E-02
RMM: 7 -0.695588744159E+03 -0.29007E-04 -0.32396E-04127027 0.366E-02 0.138E-02
RMM: 8 -0.695588747949E+03 -0.37899E-05 -0.47023E-05 87891 0.139E-02
104 F= -.69558875E+03 E0= -.69559652E+03 d E =-.162041E+00
trial-energy change: -0.162041 1 .order -0.162112 -0.249912 -0.074313
step: 0.5117(harm= 0.5117) dis= 0.08718 next Energy= -695.604543 (dE=-0.178E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.695577056518E+03 0.11688E-01 -0.18224E+01114276 0.101E+01 0.856E-01
RMM: 2 -0.695602983937E+03 -0.25927E-01 -0.32977E-01113880 0.125E+00 0.512E-01
RMM: 3 -0.695604420460E+03 -0.14365E-02 -0.35451E-02113976 0.444E-01 0.261E-01
RMM: 4 -0.695604741658E+03 -0.32120E-03 -0.78102E-03115003 0.197E-01 0.685E-02
RMM: 5 -0.695604897112E+03 -0.15545E-03 -0.16501E-03122957 0.805E-02 0.415E-02
RMM: 6 -0.695604918286E+03 -0.21175E-04 -0.24464E-04116673 0.345E-02 0.103E-02
RMM: 7 -0.695604922835E+03 -0.45485E-05 -0.55734E-05 92044 0.155E-02
105 F= -.69560492E+03 E0= -.69561262E+03 d E =-.178216E+00
curvature: -2.68 expect dE=-0.209E+01 dE for cont linesearch -0.307E-05
trial: gam= 1.10485 g(F)= 0.778E+00 g(S)= 0.000E+00 ort = 0.289E-02 (trialstep = 0.294E+00)
search vector abs. value= 0.968E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.695630701683E+03 -0.25783E-01 -0.84758E+01113880 0.217E+01 0.190E+00
RMM: 2 -0.695752186528E+03 -0.12148E+00 -0.15469E+00113880 0.274E+00 0.112E+00
RMM: 3 -0.695759035233E+03 -0.68487E-02 -0.16743E-01113937 0.971E-01 0.584E-01
RMM: 4 -0.695760411496E+03 -0.13763E-02 -0.37298E-02114776 0.431E-01 0.156E-01
RMM: 5 -0.695761147725E+03 -0.73623E-03 -0.79585E-03122633 0.178E-01 0.915E-02
RMM: 6 -0.695761240570E+03 -0.92846E-04 -0.11622E-03117868 0.754E-02 0.279E-02
RMM: 7 -0.695761263935E+03 -0.23364E-04 -0.26677E-04125861 0.335E-02 0.133E-02
RMM: 8 -0.695761267517E+03 -0.35823E-05 -0.40958E-05 86940 0.129E-02
106 F= -.69576127E+03 E0= -.69576910E+03 d E =-.156345E+00
trial-energy change: -0.156345 1 .order -0.155602 -0.229380 -0.081823
step: 0.4491(harm= 0.4563) dis= 0.07635 next Energy= -695.783062 (dE=-0.178E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.695748387395E+03 0.12877E-01 -0.23843E+01114258 0.115E+01 0.998E-01
RMM: 2 -0.695781270928E+03 -0.32884E-01 -0.42266E-01113880 0.144E+00 0.597E-01
RMM: 3 -0.695782934340E+03 -0.16634E-02 -0.45083E-02113907 0.508E-01 0.300E-01
RMM: 4 -0.695783365561E+03 -0.43122E-03 -0.10221E-02114859 0.225E-01 0.808E-02
RMM: 5 -0.695783561444E+03 -0.19588E-03 -0.21577E-03122603 0.923E-02 0.482E-02
RMM: 6 -0.695783587126E+03 -0.25682E-04 -0.31721E-04117044 0.395E-02 0.130E-02
RMM: 7 -0.695783593138E+03 -0.60115E-05 -0.72414E-05 99578 0.177E-02
107 F= -.69578359E+03 E0= -.69579152E+03 d E =-.178670E+00
curvature: -2.82 expect dE=-0.195E+01 dE for cont linesearch -0.500E-05
trial: gam= 0.89200 g(F)= 0.691E+00 g(S)= 0.000E+00 ort = 0.414E-02 (trialstep = 0.325E+00)
search vector abs. value= 0.840E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.695795516447E+03 -0.11929E-01 -0.86488E+01113880 0.220E+01 0.199E+00
RMM: 2 -0.695923098171E+03 -0.12758E+00 -0.16408E+00113880 0.280E+00 0.116E+00
RMM: 3 -0.695930740445E+03 -0.76423E-02 -0.17762E-01114013 0.995E-01 0.621E-01
RMM: 4 -0.695931983450E+03 -0.12430E-02 -0.39608E-02114441 0.445E-01 0.161E-01
RMM: 5 -0.695932772744E+03 -0.78929E-03 -0.86361E-03122889 0.184E-01 0.934E-02
RMM: 6 -0.695932858648E+03 -0.85903E-04 -0.12160E-03117292 0.779E-02 0.328E-02
RMM: 7 -0.695932884903E+03 -0.26256E-04 -0.28885E-04125988 0.350E-02 0.130E-02
RMM: 8 -0.695932888600E+03 -0.36962E-05 -0.45548E-05 88682 0.141E-02
108 F= -.69593289E+03 E0= -.69594094E+03 d E =-.149295E+00
trial-energy change: -0.149295 1 .order -0.148615 -0.225540 -0.071691
step: 0.4704(harm= 0.4760) dis= 0.06601 next Energy= -695.949035 (dE=-0.165E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.695923391594E+03 0.94933E-02 -0.17443E+01115326 0.986E+00 0.881E-01
RMM: 2 -0.695947802536E+03 -0.24411E-01 -0.31715E-01113880 0.124E+00 0.517E-01
RMM: 3 -0.695949153067E+03 -0.13505E-02 -0.33839E-02113994 0.436E-01 0.266E-01
RMM: 4 -0.695949455890E+03 -0.30282E-03 -0.77126E-03114435 0.195E-01 0.679E-02
RMM: 5 -0.695949606595E+03 -0.15070E-03 -0.16736E-03123036 0.804E-02 0.409E-02
RMM: 6 -0.695949624182E+03 -0.17587E-04 -0.23646E-04115767 0.342E-02 0.123E-02
RMM: 7 -0.695949628964E+03 -0.47822E-05 -0.55619E-05 92554 0.154E-02
109 F= -.69594963E+03 E0= -.69595776E+03 d E =-.166036E+00
curvature: -2.87 expect dE=-0.196E+01 dE for cont linesearch -0.866E-05
trial: gam= 0.96676 g(F)= 0.683E+00 g(S)= 0.000E+00 ort = 0.503E-02 (trialstep = 0.348E+00)
search vector abs. value= 0.854E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.695925955630E+03 0.23669E-01 -0.99371E+01113880 0.236E+01 0.216E+00
RMM: 2 -0.696076702415E+03 -0.15075E+00 -0.19366E+00113880 0.304E+00 0.125E+00
RMM: 3 -0.696087208745E+03 -0.10506E-01 -0.21537E-01114163 0.109E+00 0.705E-01
RMM: 4 -0.696088830979E+03 -0.16222E-02 -0.47304E-02114937 0.484E-01 0.202E-01
RMM: 5 -0.696089795575E+03 -0.96460E-03 -0.10079E-02122547 0.200E-01 0.105E-01
RMM: 6 -0.696089906627E+03 -0.11105E-03 -0.15155E-03119059 0.853E-02 0.374E-02
RMM: 7 -0.696089937107E+03 -0.30479E-04 -0.33921E-04125802 0.372E-02 0.141E-02
RMM: 8 -0.696089941159E+03 -0.40520E-05 -0.53568E-05 90157 0.147E-02
110 F= -.69608994E+03 E0= -.69609806E+03 d E =-.140312E+00
trial-energy change: -0.140312 1 .order -0.140119 -0.239304 -0.040933
step: 0.4197(harm= 0.4197) dis= 0.05712 next Energy= -696.093971 (dE=-0.144E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696087820218E+03 0.21169E-02 -0.42396E+00120138 0.488E+00 0.438E-01
RMM: 2 -0.696093787694E+03 -0.59675E-02 -0.77773E-02113880 0.615E-01 0.256E-01
RMM: 3 -0.696094151100E+03 -0.36341E-03 -0.84135E-03114096 0.218E-01 0.135E-01
RMM: 4 -0.696094235044E+03 -0.83944E-04 -0.19504E-03115011 0.974E-02 0.363E-02
RMM: 5 -0.696094273114E+03 -0.38069E-04 -0.41016E-04122799 0.400E-02 0.208E-02
RMM: 6 -0.696094277891E+03 -0.47777E-05 -0.60676E-05 98339 0.171E-02
111 F= -.69609428E+03 E0= -.69610240E+03 d E =-.144649E+00
curvature: -2.61 expect dE=-0.133E+01 dE for cont linesearch -0.467E-07
trial: gam= 0.70978 g(F)= 0.511E+00 g(S)= 0.000E+00 ort =-0.391E-03 (trialstep = 0.362E+00)
search vector abs. value= 0.481E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696107246569E+03 -0.12973E-01 -0.61030E+01113880 0.185E+01 0.171E+00
RMM: 2 -0.696197059914E+03 -0.89813E-01 -0.11490E+00113880 0.237E+00 0.983E-01
RMM: 3 -0.696203352640E+03 -0.62927E-02 -0.13244E-01114713 0.851E-01 0.521E-01
RMM: 4 -0.696204410559E+03 -0.10579E-02 -0.28124E-02115398 0.374E-01 0.142E-01
RMM: 5 -0.696204928117E+03 -0.51756E-03 -0.58259E-03122108 0.155E-01 0.748E-02
RMM: 6 -0.696204994410E+03 -0.66293E-04 -0.94061E-04119085 0.664E-02 0.275E-02
RMM: 7 -0.696205013672E+03 -0.19263E-04 -0.21176E-04120416 0.291E-02 0.114E-02
RMM: 8 -0.696205016173E+03 -0.25012E-05 -0.31404E-05 83179 0.112E-02
112 F= -.69620502E+03 E0= -.69621346E+03 d E =-.110738E+00
trial-energy change: -0.110738 1 .order -0.109901 -0.184818 -0.034983
step: 0.4435(harm= 0.4468) dis= 0.04518 next Energy= -696.208948 (dE=-0.115E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696204204149E+03 0.80952E-03 -0.30727E+00120084 0.417E+00 0.381E-01
RMM: 2 -0.696208687089E+03 -0.44829E-02 -0.57619E-02113880 0.529E-01 0.221E-01
RMM: 3 -0.696208985689E+03 -0.29860E-03 -0.64264E-03114673 0.188E-01 0.115E-01
RMM: 4 -0.696209040187E+03 -0.54498E-04 -0.13861E-03115407 0.828E-02 0.313E-02
RMM: 5 -0.696209065218E+03 -0.25031E-04 -0.28322E-04121524 0.340E-02 0.167E-02
RMM: 6 -0.696209068427E+03 -0.32096E-05 -0.44966E-05 91330 0.145E-02
113 F= -.69620907E+03 E0= -.69621758E+03 d E =-.114791E+00
curvature: -2.10 expect dE=-0.105E+01 dE for cont linesearch -0.197E-07
trial: gam= 0.97030 g(F)= 0.499E+00 g(S)= 0.000E+00 ort = 0.212E-03 (trialstep = 0.362E+00)
search vector abs. value= 0.503E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696211053661E+03 -0.19884E-02 -0.62160E+01113880 0.188E+01 0.176E+00
RMM: 2 -0.696303967568E+03 -0.92914E-01 -0.12086E+00113880 0.241E+00 0.101E+00
RMM: 3 -0.696311164645E+03 -0.71971E-02 -0.13955E-01113954 0.876E-01 0.557E-01
RMM: 4 -0.696312494163E+03 -0.13295E-02 -0.31443E-02115103 0.392E-01 0.164E-01
RMM: 5 -0.696313138741E+03 -0.64458E-03 -0.69160E-03122451 0.165E-01 0.817E-02
RMM: 6 -0.696313212654E+03 -0.73914E-04 -0.10585E-03119226 0.705E-02 0.301E-02
RMM: 7 -0.696313234766E+03 -0.22111E-04 -0.24558E-04123229 0.309E-02 0.123E-02
RMM: 8 -0.696313237288E+03 -0.25227E-05 -0.32456E-05 84088 0.114E-02
114 F= -.69631324E+03 E0= -.69632188E+03 d E =-.104169E+00
trial-energy change: -0.104169 1 .order -0.104224 -0.180629 -0.027820
step: 0.4281(harm= 0.4281) dis= 0.04247 next Energy= -696.315825 (dE=-0.107E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696312797605E+03 0.43716E-03 -0.20646E+00120453 0.342E+00 0.316E-01
RMM: 2 -0.696315598005E+03 -0.28004E-02 -0.37147E-02113880 0.430E-01 0.182E-01
RMM: 3 -0.696315788590E+03 -0.19059E-03 -0.42341E-03113939 0.155E-01 0.944E-02
RMM: 4 -0.696315839457E+03 -0.50867E-04 -0.10069E-03115241 0.696E-02 0.267E-02
RMM: 5 -0.696315859500E+03 -0.20043E-04 -0.21676E-04121428 0.292E-02 0.143E-02
RMM: 6 -0.696315862166E+03 -0.26661E-05 -0.32901E-05 84587 0.124E-02
115 F= -.69631586E+03 E0= -.69632452E+03 d E =-.106794E+00
curvature: -2.16 expect dE=-0.910E+00 dE for cont linesearch -0.609E-07
trial: gam= 0.83867 g(F)= 0.421E+00 g(S)= 0.000E+00 ort = 0.377E-03 (trialstep = 0.375E+00)
search vector abs. value= 0.396E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696337559066E+03 -0.21700E-01 -0.51786E+01113880 0.172E+01 0.158E+00
RMM: 2 -0.696406006738E+03 -0.68448E-01 -0.92347E-01113880 0.216E+00 0.907E-01
RMM: 3 -0.696410995305E+03 -0.49886E-02 -0.11076E-01114496 0.790E-01 0.474E-01
RMM: 4 -0.696412181238E+03 -0.11859E-02 -0.24965E-02115070 0.350E-01 0.138E-01
RMM: 5 -0.696412658079E+03 -0.47684E-03 -0.52044E-03122648 0.148E-01 0.733E-02
RMM: 6 -0.696412719269E+03 -0.61190E-04 -0.84447E-04119370 0.627E-02 0.248E-02
RMM: 7 -0.696412736770E+03 -0.17500E-04 -0.19200E-04120059 0.279E-02 0.103E-02
RMM: 8 -0.696412738968E+03 -0.21984E-05 -0.26119E-05 80669 0.102E-02
116 F= -.69641274E+03 E0= -.69642133E+03 d E =-.968768E-01
trial-energy change: -0.096877 1 .order -0.096086 -0.158295 -0.033878
step: 0.4728(harm= 0.4775) dis= 0.03802 next Energy= -696.417154 (dE=-0.101E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696412388091E+03 0.34868E-03 -0.34991E+00115818 0.446E+00 0.408E-01
RMM: 2 -0.696416866628E+03 -0.44785E-02 -0.61046E-02113880 0.556E-01 0.236E-01
RMM: 3 -0.696417175957E+03 -0.30933E-03 -0.72423E-03114443 0.203E-01 0.120E-01
RMM: 4 -0.696417259537E+03 -0.83581E-04 -0.16667E-03115136 0.900E-02 0.342E-02
RMM: 5 -0.696417290508E+03 -0.30970E-04 -0.34343E-04122565 0.379E-02 0.185E-02
RMM: 6 -0.696417294561E+03 -0.40528E-05 -0.54827E-05 96232 0.160E-02
117 F= -.69641729E+03 E0= -.69642587E+03 d E =-.101432E+00
curvature: -2.24 expect dE=-0.845E+00 dE for cont linesearch -0.139E-06
trial: gam= 0.89675 g(F)= 0.378E+00 g(S)= 0.000E+00 ort = 0.495E-03 (trialstep = 0.395E+00)
search vector abs. value= 0.356E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696432886340E+03 -0.15596E-01 -0.50157E+01113880 0.169E+01 0.156E+00
RMM: 2 -0.696498947179E+03 -0.66061E-01 -0.88734E-01113880 0.211E+00 0.896E-01
RMM: 3 -0.696504005347E+03 -0.50582E-02 -0.10930E-01114741 0.779E-01 0.469E-01
RMM: 4 -0.696504979850E+03 -0.97450E-03 -0.23661E-02114861 0.344E-01 0.132E-01
RMM: 5 -0.696505423004E+03 -0.44315E-03 -0.49845E-03122624 0.146E-01 0.699E-02
RMM: 6 -0.696505480415E+03 -0.57411E-04 -0.82384E-04119060 0.617E-02 0.261E-02
RMM: 7 -0.696505497338E+03 -0.16923E-04 -0.18653E-04119544 0.278E-02 0.102E-02
RMM: 8 -0.696505499486E+03 -0.21482E-05 -0.27677E-05 80966 0.106E-02
118 F= -.69650550E+03 E0= -.69651422E+03 d E =-.882049E-01
trial-energy change: -0.088205 1 .order -0.087931 -0.149321 -0.026541
step: 0.4788(harm= 0.4802) dis= 0.03311 next Energy= -696.508325 (dE=-0.910E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696505158481E+03 0.33886E-03 -0.22712E+00120120 0.360E+00 0.330E-01
RMM: 2 -0.696508105943E+03 -0.29475E-02 -0.39797E-02113880 0.447E-01 0.190E-01
RMM: 3 -0.696508325915E+03 -0.21997E-03 -0.48607E-03114741 0.164E-01 0.974E-02
RMM: 4 -0.696508373412E+03 -0.47498E-04 -0.10627E-03114996 0.724E-02 0.272E-02
RMM: 5 -0.696508392803E+03 -0.19391E-04 -0.21968E-04121966 0.307E-02 0.146E-02
RMM: 6 -0.696508395430E+03 -0.26263E-05 -0.36127E-05 86900 0.130E-02
119 F= -.69650840E+03 E0= -.69651713E+03 d E =-.911009E-01
curvature: -2.26 expect dE=-0.844E+00 dE for cont linesearch -0.513E-07
trial: gam= 1.00611 g(F)= 0.373E+00 g(S)= 0.000E+00 ort =-0.284E-03 (trialstep = 0.369E+00)
search vector abs. value= 0.398E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696524977512E+03 -0.16585E-01 -0.46180E+01113880 0.163E+01 0.150E+00
RMM: 2 -0.696583939316E+03 -0.58962E-01 -0.80910E-01113880 0.203E+00 0.879E-01
RMM: 3 -0.696588032399E+03 -0.40931E-02 -0.10021E-01113947 0.758E-01 0.461E-01
RMM: 4 -0.696589173716E+03 -0.11413E-02 -0.23828E-02115292 0.341E-01 0.144E-01
RMM: 5 -0.696589636873E+03 -0.46316E-03 -0.50111E-03122429 0.145E-01 0.739E-02
RMM: 6 -0.696589698841E+03 -0.61968E-04 -0.83141E-04119230 0.621E-02 0.211E-02
RMM: 7 -0.696589715717E+03 -0.16876E-04 -0.19383E-04121051 0.275E-02 0.109E-02
RMM: 8 -0.696589717320E+03 -0.16036E-05 -0.22963E-05 79025 0.967E-03
120 F= -.69658972E+03 E0= -.69659839E+03 d E =-.813219E-01
trial-energy change: -0.081322 1 .order -0.081320 -0.137405 -0.025234
step: 0.4515(harm= 0.4515) dis= 0.03237 next Energy= -696.592553 (dE=-0.842E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696589475957E+03 0.23976E-03 -0.23385E+00119994 0.366E+00 0.333E-01
RMM: 2 -0.696592362991E+03 -0.28870E-02 -0.39948E-02113880 0.452E-01 0.197E-01
RMM: 3 -0.696592556962E+03 -0.19397E-03 -0.49526E-03113930 0.169E-01 0.995E-02
RMM: 4 -0.696592619909E+03 -0.62947E-04 -0.12010E-03115390 0.761E-02 0.299E-02
RMM: 5 -0.696592642802E+03 -0.22893E-04 -0.25054E-04122254 0.323E-02 0.161E-02
RMM: 6 -0.696592645926E+03 -0.31239E-05 -0.40671E-05 89003 0.138E-02
121 F= -.69659265E+03 E0= -.69660130E+03 d E =-.842505E-01
curvature: -2.41 expect dE=-0.779E+00 dE for cont linesearch -0.146E-07
trial: gam= 0.86763 g(F)= 0.323E+00 g(S)= 0.000E+00 ort = 0.155E-03 (trialstep = 0.385E+00)
search vector abs. value= 0.332E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696607124475E+03 -0.14482E-01 -0.40995E+01113880 0.153E+01 0.142E+00
RMM: 2 -0.696656153054E+03 -0.49029E-01 -0.69110E-01113880 0.190E+00 0.822E-01
RMM: 3 -0.696659246809E+03 -0.30938E-02 -0.90117E-02114673 0.715E-01 0.400E-01
RMM: 4 -0.696660298113E+03 -0.10513E-02 -0.20199E-02116137 0.314E-01 0.130E-01
RMM: 5 -0.696660636224E+03 -0.33811E-03 -0.38545E-03121455 0.132E-01 0.663E-02
RMM: 6 -0.696660696259E+03 -0.60035E-04 -0.72465E-04120004 0.575E-02 0.172E-02
RMM: 7 -0.696660710262E+03 -0.14003E-04 -0.16377E-04117235 0.255E-02 0.104E-02
RMM: 8 -0.696660712033E+03 -0.17701E-05 -0.21899E-05 78876 0.924E-03
122 F= -.69666071E+03 E0= -.69666926E+03 d E =-.680661E-01
trial-energy change: -0.068066 1 .order -0.067521 -0.124591 -0.010452
step: 0.4194(harm= 0.4204) dis= 0.03146 next Energy= -696.661176 (dE=-0.685E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696660773192E+03 -0.62929E-04 -0.32347E-01125268 0.136E+00 0.125E-01
RMM: 2 -0.696661158840E+03 -0.38565E-03 -0.54504E-03113880 0.168E-01 0.730E-02
RMM: 3 -0.696661182138E+03 -0.23298E-04 -0.71269E-04114700 0.634E-02 0.351E-02
RMM: 4 -0.696661190626E+03 -0.84883E-05 -0.16114E-04115176 0.279E-02 0.112E-02
RMM: 5 -0.696661193110E+03 -0.24835E-05 -0.29741E-05 79466 0.117E-02
123 F= -.69666119E+03 E0= -.69666973E+03 d E =-.685472E-01
curvature: -2.16 expect dE=-0.570E+00 dE for cont linesearch -0.631E-06
trial: gam= 0.81897 g(F)= 0.264E+00 g(S)= 0.000E+00 ort =-0.985E-03 (trialstep = 0.392E+00)
search vector abs. value= 0.249E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696683414687E+03 -0.22224E-01 -0.30648E+01113880 0.133E+01 0.122E+00
RMM: 2 -0.696720319652E+03 -0.36905E-01 -0.51602E-01113880 0.164E+00 0.721E-01
RMM: 3 -0.696722400412E+03 -0.20808E-02 -0.67237E-02114534 0.617E-01 0.353E-01
RMM: 4 -0.696723133629E+03 -0.73322E-03 -0.15133E-02115564 0.274E-01 0.112E-01
RMM: 5 -0.696723389257E+03 -0.25563E-03 -0.29982E-03121743 0.116E-01 0.596E-02
RMM: 6 -0.696723430455E+03 -0.41198E-04 -0.52932E-04117971 0.502E-02 0.160E-02
RMM: 7 -0.696723441424E+03 -0.10969E-04 -0.13176E-04115476 0.231E-02 0.951E-03
RMM: 8 -0.696723442892E+03 -0.14683E-05 -0.18619E-05 75122 0.884E-03
124 F= -.69672344E+03 E0= -.69673205E+03 d E =-.622498E-01
trial-energy change: -0.062250 1 .order -0.062184 -0.103314 -0.021053
step: 0.4923(harm= 0.4923) dis= 0.03596 next Energy= -696.726071 (dE=-0.649E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696723658435E+03 -0.21701E-03 -0.20085E+00118062 0.339E+00 0.310E-01
RMM: 2 -0.696726012630E+03 -0.23542E-02 -0.33168E-02113880 0.416E-01 0.184E-01
RMM: 3 -0.696726140254E+03 -0.12762E-03 -0.43355E-03114537 0.157E-01 0.869E-02
RMM: 4 -0.696726193447E+03 -0.53193E-04 -0.98667E-04115847 0.694E-02 0.273E-02
RMM: 5 -0.696726209560E+03 -0.16113E-04 -0.19106E-04120346 0.292E-02 0.150E-02
RMM: 6 -0.696726212378E+03 -0.28181E-05 -0.33838E-05 86110 0.127E-02
125 F= -.69672621E+03 E0= -.69673484E+03 d E =-.650193E-01
curvature: -2.33 expect dE=-0.617E+00 dE for cont linesearch -0.185E-07
trial: gam= 0.99547 g(F)= 0.265E+00 g(S)= 0.000E+00 ort = 0.141E-03 (trialstep = 0.375E+00)
search vector abs. value= 0.273E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696744514001E+03 -0.18304E-01 -0.29378E+01113880 0.130E+01 0.119E+00
RMM: 2 -0.696780070900E+03 -0.35557E-01 -0.50290E-01113880 0.161E+00 0.735E-01
RMM: 3 -0.696781463655E+03 -0.13928E-02 -0.63329E-02114075 0.603E-01 0.377E-01
RMM: 4 -0.696781960734E+03 -0.49708E-03 -0.15253E-02115021 0.274E-01 0.117E-01
RMM: 5 -0.696782232875E+03 -0.27214E-03 -0.31562E-03122671 0.116E-01 0.639E-02
RMM: 6 -0.696782270312E+03 -0.37437E-04 -0.53791E-04117946 0.507E-02 0.170E-02
RMM: 7 -0.696782281738E+03 -0.11426E-04 -0.12983E-04115005 0.227E-02 0.944E-03
RMM: 8 -0.696782282932E+03 -0.11942E-05 -0.16589E-05 73853 0.855E-03
126 F= -.69678228E+03 E0= -.69679076E+03 d E =-.560706E-01
trial-energy change: -0.056071 1 .order -0.055802 -0.099647 -0.011957
step: 0.4256(harm= 0.4266) dis= 0.03504 next Energy= -696.783082 (dE=-0.569E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696782458221E+03 -0.17648E-03 -0.52448E-01124530 0.173E+00 0.159E-01
RMM: 2 -0.696783083281E+03 -0.62506E-03 -0.88830E-03113880 0.215E-01 0.981E-02
RMM: 3 -0.696783106564E+03 -0.23283E-04 -0.11226E-03114064 0.803E-02 0.495E-02
RMM: 4 -0.696783116554E+03 -0.99905E-05 -0.27351E-04114545 0.365E-02 0.154E-02
RMM: 5 -0.696783121255E+03 -0.47003E-05 -0.55236E-05 95163 0.155E-02
127 F= -.69678312E+03 E0= -.69679157E+03 d E =-.569089E-01
curvature: -2.20 expect dE=-0.472E+00 dE for cont linesearch -0.233E-06
trial: gam= 0.80778 g(F)= 0.215E+00 g(S)= 0.000E+00 ort =-0.538E-03 (trialstep = 0.385E+00)
search vector abs. value= 0.200E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696799440276E+03 -0.16324E-01 -0.23011E+01113880 0.115E+01 0.107E+00
RMM: 2 -0.696827984735E+03 -0.28544E-01 -0.39764E-01113880 0.143E+00 0.627E-01
RMM: 3 -0.696829524079E+03 -0.15393E-02 -0.50308E-02114659 0.533E-01 0.302E-01
RMM: 4 -0.696830025810E+03 -0.50173E-03 -0.10922E-02115115 0.234E-01 0.897E-02
RMM: 5 -0.696830206722E+03 -0.18091E-03 -0.21937E-03122387 0.987E-02 0.468E-02
RMM: 6 -0.696830234787E+03 -0.28065E-04 -0.37870E-04118627 0.423E-02 0.154E-02
RMM: 7 -0.696830240974E+03 -0.61874E-05 -0.79013E-05102762 0.187E-02
128 F= -.69683024E+03 E0= -.69683851E+03 d E =-.471197E-01
trial-energy change: -0.047120 1 .order -0.046538 -0.082727 -0.010349
step: 0.4377(harm= 0.4406) dis= 0.03212 next Energy= -696.830944 (dE=-0.478E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696830447598E+03 -0.21281E-03 -0.42337E-01123351 0.156E+00 0.145E-01
RMM: 2 -0.696830977697E+03 -0.53010E-03 -0.73488E-03113880 0.195E-01 0.853E-02
RMM: 3 -0.696831005783E+03 -0.28085E-04 -0.93446E-04114701 0.726E-02 0.410E-02
RMM: 4 -0.696831015398E+03 -0.96157E-05 -0.20508E-04114891 0.320E-02 0.124E-02
RMM: 5 -0.696831018470E+03 -0.30713E-05 -0.38860E-05 84653 0.134E-02
129 F= -.69683102E+03 E0= -.69683925E+03 d E =-.478972E-01
curvature: -2.04 expect dE=-0.384E+00 dE for cont linesearch -0.282E-06
trial: gam= 0.86812 g(F)= 0.188E+00 g(S)= 0.000E+00 ort = 0.525E-03 (trialstep = 0.396E+00)
search vector abs. value= 0.169E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696845572554E+03 -0.14557E-01 -0.19869E+01113880 0.107E+01 0.101E+00
RMM: 2 -0.696870948562E+03 -0.25376E-01 -0.35469E-01113880 0.135E+00 0.601E-01
RMM: 3 -0.696872244352E+03 -0.12958E-02 -0.43751E-02114270 0.500E-01 0.306E-01
RMM: 4 -0.696872638836E+03 -0.39448E-03 -0.10528E-02114731 0.226E-01 0.899E-02
RMM: 5 -0.696872827596E+03 -0.18876E-03 -0.22229E-03123402 0.967E-02 0.497E-02
RMM: 6 -0.696872849101E+03 -0.21505E-04 -0.34123E-04117174 0.405E-02 0.146E-02
RMM: 7 -0.696872855980E+03 -0.68794E-05 -0.82686E-05105189 0.185E-02
130 F= -.69687286E+03 E0= -.69688123E+03 d E =-.418375E-01
trial-energy change: -0.041838 1 .order -0.041720 -0.074477 -0.008963
step: 0.4501(harm= 0.4501) dis= 0.03040 next Energy= -696.873352 (dE=-0.423E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696873018268E+03 -0.16917E-03 -0.37229E-01123891 0.146E+00 0.138E-01
RMM: 2 -0.696873485700E+03 -0.46743E-03 -0.65807E-03113880 0.184E-01 0.819E-02
RMM: 3 -0.696873509981E+03 -0.24282E-04 -0.82158E-04114315 0.685E-02 0.407E-02
RMM: 4 -0.696873518577E+03 -0.85959E-05 -0.19949E-04114542 0.310E-02 0.120E-02
RMM: 5 -0.696873521898E+03 -0.33205E-05 -0.39396E-05 84717 0.132E-02
131 F= -.69687352E+03 E0= -.69688191E+03 d E =-.425034E-01
curvature: -2.03 expect dE=-0.361E+00 dE for cont linesearch -0.113E-10
trial: gam= 0.95356 g(F)= 0.178E+00 g(S)= 0.000E+00 ort = 0.308E-05 (trialstep = 0.401E+00)
search vector abs. value= 0.172E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696886770462E+03 -0.13252E-01 -0.20580E+01113880 0.109E+01 0.103E+00
RMM: 2 -0.696912720958E+03 -0.25950E-01 -0.36086E-01113880 0.136E+00 0.604E-01
RMM: 3 -0.696914146671E+03 -0.14257E-02 -0.44140E-02114259 0.502E-01 0.302E-01
RMM: 4 -0.696914624388E+03 -0.47772E-03 -0.10625E-02115268 0.226E-01 0.905E-02
RMM: 5 -0.696914807581E+03 -0.18319E-03 -0.21701E-03122857 0.952E-02 0.492E-02
RMM: 6 -0.696914831529E+03 -0.23948E-04 -0.35842E-04117351 0.411E-02 0.139E-02
RMM: 7 -0.696914838928E+03 -0.73984E-05 -0.88961E-05105602 0.188E-02
132 F= -.69691484E+03 E0= -.69692319E+03 d E =-.413170E-01
trial-energy change: -0.041317 1 .order -0.040782 -0.071506 -0.010058
step: 0.4628(harm= 0.4665) dis= 0.03020 next Energy= -696.915617 (dE=-0.421E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696915023024E+03 -0.19149E-03 -0.49099E-01122541 0.168E+00 0.158E-01
RMM: 2 -0.696915643278E+03 -0.62025E-03 -0.86358E-03113880 0.210E-01 0.935E-02
RMM: 3 -0.696915677494E+03 -0.34216E-04 -0.10641E-03114322 0.779E-02 0.470E-02
RMM: 4 -0.696915689124E+03 -0.11629E-04 -0.25712E-04115436 0.351E-02 0.144E-02
RMM: 5 -0.696915693175E+03 -0.40516E-05 -0.50519E-05 93356 0.148E-02
133 F= -.69691569E+03 E0= -.69692404E+03 d E =-.421713E-01
curvature: -2.24 expect dE=-0.367E+00 dE for cont linesearch -0.202E-06
trial: gam= 0.89676 g(F)= 0.164E+00 g(S)= 0.000E+00 ort = 0.394E-03 (trialstep = 0.413E+00)
search vector abs. value= 0.155E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696923754901E+03 -0.80658E-02 -0.19593E+01113880 0.106E+01 0.101E+00
RMM: 2 -0.696948889438E+03 -0.25135E-01 -0.34834E-01113880 0.134E+00 0.585E-01
RMM: 3 -0.696950489619E+03 -0.16002E-02 -0.43888E-02114601 0.497E-01 0.293E-01
RMM: 4 -0.696950883736E+03 -0.39412E-03 -0.97259E-03114967 0.220E-01 0.858E-02
RMM: 5 -0.696951063603E+03 -0.17987E-03 -0.20682E-03123384 0.938E-02 0.466E-02
RMM: 6 -0.696951086082E+03 -0.22480E-04 -0.33274E-04118145 0.395E-02 0.164E-02
RMM: 7 -0.696951092040E+03 -0.59576E-05 -0.73610E-05100710 0.178E-02
134 F= -.69695109E+03 E0= -.69695923E+03 d E =-.353989E-01
trial-energy change: -0.035399 1 .order -0.035135 -0.067781 -0.002490
step: 0.4286(harm= 0.4290) dis= 0.02468 next Energy= -696.951138 (dE=-0.354E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696951113930E+03 -0.27848E-04 -0.27239E-02132090 0.396E-01 0.375E-02
RMM: 2 -0.696951149923E+03 -0.35992E-04 -0.49372E-04113880 0.504E-02 0.220E-02
RMM: 3 -0.696951152320E+03 -0.23977E-05 -0.63926E-05105290 0.190E-02
135 F= -.69695115E+03 E0= -.69695928E+03 d E =-.354591E-01
curvature: -2.02 expect dE=-0.282E+00 dE for cont linesearch -0.452E-07
trial: gam= 0.85733 g(F)= 0.140E+00 g(S)= 0.000E+00 ort =-0.186E-03 (trialstep = 0.416E+00)
search vector abs. value= 0.128E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696961614146E+03 -0.10464E-01 -0.15777E+01113880 0.954E+00 0.902E-01
RMM: 2 -0.696981496616E+03 -0.19882E-01 -0.27402E-01113880 0.119E+00 0.537E-01
RMM: 3 -0.696982611187E+03 -0.11146E-02 -0.34478E-02114335 0.442E-01 0.260E-01
RMM: 4 -0.696983001764E+03 -0.39058E-03 -0.81368E-03115725 0.197E-01 0.780E-02
RMM: 5 -0.696983145967E+03 -0.14420E-03 -0.16732E-03123218 0.836E-02 0.417E-02
RMM: 6 -0.696983165890E+03 -0.19924E-04 -0.27386E-04118477 0.355E-02 0.117E-02
RMM: 7 -0.696983171029E+03 -0.51387E-05 -0.61029E-05 95751 0.156E-02
136 F= -.69698317E+03 E0= -.69699140E+03 d E =-.320187E-01
trial-energy change: -0.032019 1 .order -0.031723 -0.058031 -0.005415
step: 0.4577(harm= 0.4592) dis= 0.02616 next Energy= -696.983440 (dE=-0.323E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696983265704E+03 -0.99814E-04 -0.15567E-01125673 0.947E-01 0.894E-02
RMM: 2 -0.696983460904E+03 -0.19520E-03 -0.27023E-03113880 0.118E-01 0.533E-02
RMM: 3 -0.696983471964E+03 -0.11061E-04 -0.34533E-04114429 0.442E-02 0.253E-02
RMM: 4 -0.696983476204E+03 -0.42396E-05 -0.81940E-05110249 0.198E-02
137 F= -.69698348E+03 E0= -.69699171E+03 d E =-.323239E-01
curvature: -2.10 expect dE=-0.269E+00 dE for cont linesearch -0.120E-06
trial: gam= 0.91374 g(F)= 0.128E+00 g(S)= 0.000E+00 ort =-0.270E-03 (trialstep = 0.425E+00)
search vector abs. value= 0.119E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696992659921E+03 -0.91880E-02 -0.15525E+01113880 0.943E+00 0.907E-01
RMM: 2 -0.697011433200E+03 -0.18773E-01 -0.26240E-01113880 0.117E+00 0.525E-01
RMM: 3 -0.697012329363E+03 -0.89616E-03 -0.33080E-02114357 0.436E-01 0.240E-01
RMM: 4 -0.697012740608E+03 -0.41124E-03 -0.78050E-03116406 0.193E-01 0.735E-02
RMM: 5 -0.697012865012E+03 -0.12440E-03 -0.14770E-03122061 0.802E-02 0.400E-02
RMM: 6 -0.697012885115E+03 -0.20103E-04 -0.25849E-04118785 0.344E-02 0.103E-02
RMM: 7 -0.697012889905E+03 -0.47897E-05 -0.55864E-05 94086 0.152E-02
138 F= -.69701289E+03 E0= -.69702125E+03 d E =-.294137E-01
trial-energy change: -0.029414 1 .order -0.028800 -0.054404 -0.003196
step: 0.4492(harm= 0.4511) dis= 0.02719 next Energy= -697.012983 (dE=-0.295E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697012935056E+03 -0.49941E-04 -0.52397E-02131325 0.548E-01 0.524E-02
RMM: 2 -0.697013000108E+03 -0.65052E-04 -0.90420E-04113880 0.687E-02 0.307E-02
RMM: 3 -0.697013003285E+03 -0.31772E-05 -0.11722E-04114461 0.258E-02 0.140E-02
RMM: 4 -0.697013004668E+03 -0.13828E-05 -0.27241E-05 76672 0.115E-02
139 F= -.69701300E+03 E0= -.69702137E+03 d E =-.295285E-01
curvature: -2.09 expect dE=-0.255E+00 dE for cont linesearch -0.762E-07
trial: gam= 0.95591 g(F)= 0.122E+00 g(S)= 0.000E+00 ort = 0.209E-03 (trialstep = 0.423E+00)
search vector abs. value= 0.121E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697022376624E+03 -0.93733E-02 -0.15043E+01113880 0.931E+00 0.884E-01
RMM: 2 -0.697039577721E+03 -0.17201E-01 -0.24920E-01113880 0.115E+00 0.525E-01
RMM: 3 -0.697040327863E+03 -0.75014E-03 -0.31239E-02113880 0.427E-01 0.252E-01
RMM: 4 -0.697040688799E+03 -0.36094E-03 -0.74610E-03114749 0.192E-01 0.781E-02
RMM: 5 -0.697040828838E+03 -0.14004E-03 -0.16316E-03123454 0.820E-02 0.425E-02
RMM: 6 -0.697040847999E+03 -0.19161E-04 -0.25949E-04117628 0.349E-02 0.120E-02
RMM: 7 -0.697040852601E+03 -0.46027E-05 -0.57595E-05 94950 0.155E-02
140 F= -.69704085E+03 E0= -.69704908E+03 d E =-.278479E-01
trial-energy change: -0.027848 1 .order -0.027624 -0.051721 -0.003527
step: 0.4526(harm= 0.4535) dis= 0.02933 next Energy= -697.040978 (dE=-0.280E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697040909823E+03 -0.61825E-04 -0.76198E-02128850 0.662E-01 0.626E-02
RMM: 2 -0.697040997225E+03 -0.87402E-04 -0.12709E-03113880 0.820E-02 0.374E-02
RMM: 3 -0.697041000975E+03 -0.37494E-05 -0.16261E-04113882 0.308E-02 0.177E-02
RMM: 4 -0.697041003087E+03 -0.21123E-05 -0.39647E-05 90535 0.139E-02
141 F= -.69704100E+03 E0= -.69704922E+03 d E =-.279984E-01
curvature: -2.24 expect dE=-0.252E+00 dE for cont linesearch -0.257E-11
trial: gam= 0.91805 g(F)= 0.112E+00 g(S)= 0.000E+00 ort =-0.118E-05 (trialstep = 0.429E+00)
search vector abs. value= 0.113E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697046959235E+03 -0.59583E-02 -0.14611E+01113880 0.918E+00 0.876E-01
RMM: 2 -0.697064995893E+03 -0.18037E-01 -0.25151E-01113880 0.115E+00 0.521E-01
RMM: 3 -0.697065763650E+03 -0.76776E-03 -0.30846E-02114270 0.423E-01 0.244E-01
RMM: 4 -0.697066125115E+03 -0.36147E-03 -0.72523E-03115281 0.189E-01 0.697E-02
RMM: 5 -0.697066250296E+03 -0.12518E-03 -0.14972E-03122826 0.793E-02 0.395E-02
RMM: 6 -0.697066267474E+03 -0.17178E-04 -0.24090E-04117287 0.337E-02 0.103E-02
RMM: 7 -0.697066272091E+03 -0.46168E-05 -0.56915E-05 92873 0.153E-02
142 F= -.69706627E+03 E0= -.69707440E+03 d E =-.252690E-01
trial-energy change: -0.025269 1 .order -0.024917 -0.048144 -0.001691
step: 0.4434(harm= 0.4441) dis= 0.02837 next Energy= -697.066302 (dE=-0.253E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697066289031E+03 -0.21557E-04 -0.17765E-02133107 0.320E-01 0.306E-02
RMM: 2 -0.697066311422E+03 -0.22391E-04 -0.31168E-04113880 0.404E-02 0.184E-02
RMM: 3 -0.697066312441E+03 -0.10182E-05 -0.40538E-05 88261 0.152E-02
143 F= -.69706631E+03 E0= -.69707444E+03 d E =-.253094E-01
curvature: -2.24 expect dE=-0.226E+00 dE for cont linesearch -0.145E-07
trial: gam= 0.89839 g(F)= 0.101E+00 g(S)= 0.000E+00 ort =-0.857E-04 (trialstep = 0.432E+00)
search vector abs. value= 0.102E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697075174800E+03 -0.88634E-02 -0.12526E+01113892 0.848E+00 0.814E-01
RMM: 2 -0.697089228237E+03 -0.14053E-01 -0.20501E-01113880 0.105E+00 0.486E-01
RMM: 3 -0.697089648451E+03 -0.42021E-03 -0.25980E-02114090 0.391E-01 0.210E-01
RMM: 4 -0.697090003489E+03 -0.35504E-03 -0.61070E-03115934 0.173E-01 0.677E-02
RMM: 5 -0.697090100989E+03 -0.97499E-04 -0.12052E-03122022 0.725E-02 0.375E-02
RMM: 6 -0.697090116593E+03 -0.15604E-04 -0.20363E-04116306 0.313E-02 0.930E-03
RMM: 7 -0.697090120752E+03 -0.41587E-05 -0.49053E-05 90684 0.145E-02
144 F= -.69709012E+03 E0= -.69709837E+03 d E =-.238083E-01
trial-energy change: -0.023808 1 .order -0.023381 -0.043550 -0.003213
step: 0.4637(harm= 0.4659) dis= 0.02846 next Energy= -697.090241 (dE=-0.239E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697090181745E+03 -0.65152E-04 -0.69879E-02129480 0.633E-01 0.605E-02
RMM: 2 -0.697090261535E+03 -0.79790E-04 -0.11610E-03113880 0.786E-02 0.364E-02
RMM: 3 -0.697090263844E+03 -0.23091E-05 -0.15059E-04114126 0.297E-02 0.156E-02
RMM: 4 -0.697090265962E+03 -0.21179E-05 -0.35880E-05 85555 0.132E-02
145 F= -.69709027E+03 E0= -.69709853E+03 d E =-.239535E-01
curvature: -2.34 expect dE=-0.224E+00 dE for cont linesearch -0.109E-06
trial: gam= 0.95529 g(F)= 0.960E-01 g(S)= 0.000E+00 ort = 0.218E-03 (trialstep = 0.435E+00)
search vector abs. value= 0.102E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697099799886E+03 -0.95360E-02 -0.11982E+01113892 0.829E+00 0.803E-01
RMM: 2 -0.697112202677E+03 -0.12403E-01 -0.19061E-01113880 0.101E+00 0.487E-01
RMM: 3 -0.697112525199E+03 -0.32252E-03 -0.25057E-02113883 0.383E-01 0.210E-01
RMM: 4 -0.697112910971E+03 -0.38577E-03 -0.61166E-03116226 0.172E-01 0.704E-02
RMM: 5 -0.697113006455E+03 -0.95484E-04 -0.12081E-03121757 0.718E-02 0.381E-02
RMM: 6 -0.697113023265E+03 -0.16810E-04 -0.20728E-04116720 0.314E-02 0.100E-02
RMM: 7 -0.697113027336E+03 -0.40708E-05 -0.48050E-05 88241 0.142E-02
146 F= -.69711303E+03 E0= -.69712107E+03 d E =-.227614E-01
trial-energy change: -0.022761 1 .order -0.022528 -0.041841 -0.003214
step: 0.4695(harm= 0.4709) dis= 0.02943 next Energy= -697.113156 (dE=-0.229E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697113098349E+03 -0.75084E-04 -0.77036E-02128310 0.664E-01 0.642E-02
RMM: 2 -0.697113177131E+03 -0.78781E-04 -0.12286E-03113880 0.811E-02 0.390E-02
RMM: 3 -0.697113179056E+03 -0.19246E-05 -0.16585E-04113885 0.311E-02 0.163E-02
RMM: 4 -0.697113181915E+03 -0.28596E-05 -0.40953E-05 91408 0.140E-02
147 F= -.69711318E+03 E0= -.69712121E+03 d E =-.229160E-01
curvature: -2.50 expect dE=-0.203E+00 dE for cont linesearch -0.356E-07
trial: gam= 0.85524 g(F)= 0.811E-01 g(S)= 0.000E+00 ort = 0.121E-03 (trialstep = 0.442E+00)
search vector abs. value= 0.830E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697116829945E+03 -0.36509E-02 -0.10247E+01113886 0.768E+00 0.749E-01
RMM: 2 -0.697128125168E+03 -0.11295E-01 -0.17086E-01113880 0.956E-01 0.453E-01
RMM: 3 -0.697128379318E+03 -0.25415E-03 -0.22835E-02114353 0.364E-01 0.195E-01
RMM: 4 -0.697128707187E+03 -0.32787E-03 -0.55338E-03117920 0.162E-01 0.658E-02
RMM: 5 -0.697128776150E+03 -0.68963E-04 -0.92357E-04119968 0.654E-02 0.352E-02
RMM: 6 -0.697128790241E+03 -0.14091E-04 -0.18221E-04116057 0.295E-02 0.822E-03
RMM: 7 -0.697128793536E+03 -0.32952E-05 -0.40239E-05 85191 0.132E-02
148 F= -.69712879E+03 E0= -.69713669E+03 d E =-.156116E-01
trial-energy change: -0.015612 1 .order -0.015334 -0.035879 0.005212
step: 0.3876(harm= 0.3857) dis= 0.02171 next Energy= -697.129112 (dE=-0.159E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697128915671E+03 -0.12543E-03 -0.15341E-01120120 0.940E-01 0.915E-02
RMM: 2 -0.697129082810E+03 -0.16714E-03 -0.25385E-03113880 0.116E-01 0.554E-02
RMM: 3 -0.697129086084E+03 -0.32735E-05 -0.33339E-04114305 0.440E-02 0.240E-02
RMM: 4 -0.697129090595E+03 -0.45112E-05 -0.79599E-05109475 0.196E-02
149 F= -.69712909E+03 E0= -.69713700E+03 d E =-.159087E-01
curvature: -1.97 expect dE=-0.126E+00 dE for cont linesearch -0.297E-05
trial: gam= 0.78738 g(F)= 0.639E-01 g(S)= 0.000E+00 ort = 0.112E-02 (trialstep = 0.431E+00)
search vector abs. value= 0.580E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697137236404E+03 -0.81503E-02 -0.67810E+00113892 0.624E+00 0.608E-01
RMM: 2 -0.697144226252E+03 -0.69898E-02 -0.10833E-01113880 0.766E-01 0.364E-01
RMM: 3 -0.697144363024E+03 -0.13677E-03 -0.14346E-02114016 0.291E-01 0.155E-01
RMM: 4 -0.697144560528E+03 -0.19750E-03 -0.33850E-03116115 0.129E-01 0.528E-02
RMM: 5 -0.697144610491E+03 -0.49963E-04 -0.65736E-04121513 0.537E-02 0.281E-02
RMM: 6 -0.697144619689E+03 -0.91978E-05 -0.11792E-04108933 0.239E-02 0.715E-03
RMM: 7 -0.697144621881E+03 -0.21924E-05 -0.28630E-05 81650 0.111E-02
150 F= -.69714462E+03 E0= -.69715250E+03 d E =-.155313E-01
trial-energy change: -0.015531 1 .order -0.015594 -0.027914 -0.003273
step: 0.4891(harm= 0.4881) dis= 0.02231 next Energy= -697.144843 (dE=-0.158E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697144734079E+03 -0.11439E-03 -0.12421E-01124917 0.844E-01 0.823E-02
RMM: 2 -0.697144863254E+03 -0.12918E-03 -0.19970E-03113880 0.104E-01 0.495E-02
RMM: 3 -0.697144866013E+03 -0.27591E-05 -0.26945E-04114023 0.398E-02 0.208E-02
RMM: 4 -0.697144870058E+03 -0.40451E-05 -0.64099E-05105055 0.177E-02
151 F= -.69714487E+03 E0= -.69715274E+03 d E =-.157795E-01
curvature: -2.19 expect dE=-0.144E+00 dE for cont linesearch -0.176E-06
trial: gam= 1.02588 g(F)= 0.659E-01 g(S)= 0.000E+00 ort =-0.216E-03 (trialstep = 0.380E+00)
search vector abs. value= 0.676E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697152987157E+03 -0.81211E-02 -0.61834E+00113892 0.595E+00 0.588E-01
RMM: 2 -0.697159203842E+03 -0.62167E-02 -0.98095E-02113880 0.732E-01 0.348E-01
RMM: 3 -0.697159396609E+03 -0.19277E-03 -0.13231E-02114019 0.279E-01 0.151E-01
RMM: 4 -0.697159594566E+03 -0.19796E-03 -0.32085E-03115880 0.125E-01 0.491E-02
RMM: 5 -0.697159646858E+03 -0.52292E-04 -0.64615E-04121748 0.526E-02 0.257E-02
RMM: 6 -0.697159655989E+03 -0.91313E-05 -0.11074E-04109576 0.229E-02 0.725E-03
RMM: 7 -0.697159658114E+03 -0.21246E-05 -0.24376E-05 78854 0.102E-02
152 F= -.69715966E+03 E0= -.69716712E+03 d E =-.147881E-01
trial-energy change: -0.014788 1 .order -0.014610 -0.024930 -0.004290
step: 0.4541(harm= 0.4587) dis= 0.02176 next Energy= -697.160079 (dE=-0.152E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697159881259E+03 -0.22527E-03 -0.23717E-01120156 0.116E+00 0.115E-01
RMM: 2 -0.697160116852E+03 -0.23559E-03 -0.37571E-03113880 0.143E-01 0.678E-02
RMM: 3 -0.697160123895E+03 -0.70433E-05 -0.51273E-04114026 0.549E-02 0.291E-02
RMM: 4 -0.697160131821E+03 -0.79260E-05 -0.12438E-04114686 0.245E-02 0.945E-03
RMM: 5 -0.697160133810E+03 -0.19892E-05 -0.23869E-05 76215 0.105E-02
153 F= -.69716013E+03 E0= -.69716750E+03 d E =-.152638E-01
curvature: -2.36 expect dE=-0.126E+00 dE for cont linesearch -0.103E-05
trial: gam= 0.80371 g(F)= 0.534E-01 g(S)= 0.000E+00 ort = 0.544E-03 (trialstep = 0.395E+00)
search vector abs. value= 0.491E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697166162343E+03 -0.60305E-02 -0.51579E+00113880 0.542E+00 0.539E-01
RMM: 2 -0.697171686636E+03 -0.55243E-02 -0.85055E-02113880 0.680E-01 0.315E-01
RMM: 3 -0.697171852514E+03 -0.16588E-03 -0.11635E-02114315 0.261E-01 0.137E-01
RMM: 4 -0.697172012659E+03 -0.16014E-03 -0.27504E-03117514 0.115E-01 0.489E-02
RMM: 5 -0.697172047132E+03 -0.34474E-04 -0.46961E-04120104 0.470E-02 0.244E-02
RMM: 6 -0.697172054524E+03 -0.73918E-05 -0.94640E-05109759 0.212E-02
154 F= -.69717205E+03 E0= -.69717944E+03 d E =-.119207E-01
trial-energy change: -0.011921 1 .order -0.011682 -0.021239 -0.002125
step: 0.4352(harm= 0.4385) dis= 0.01665 next Energy= -697.172164 (dE=-0.120E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697172133401E+03 -0.86269E-04 -0.54609E-02126951 0.557E-01 0.554E-02
RMM: 2 -0.697172194206E+03 -0.60805E-04 -0.92268E-04113880 0.708E-02 0.328E-02
RMM: 3 -0.697172196352E+03 -0.21462E-05 -0.12926E-04114356 0.274E-02 0.145E-02
RMM: 4 -0.697172198086E+03 -0.17343E-05 -0.30645E-05 78140 0.121E-02
155 F= -.69717220E+03 E0= -.69717958E+03 d E =-.120643E-01
curvature: -1.99 expect dE=-0.104E+00 dE for cont linesearch -0.114E-05
trial: gam= 0.97915 g(F)= 0.521E-01 g(S)= 0.000E+00 ort = 0.530E-03 (trialstep = 0.378E+00)
search vector abs. value= 0.524E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697178738515E+03 -0.65422E-02 -0.50815E+00113880 0.537E+00 0.526E-01
RMM: 2 -0.697183929331E+03 -0.51908E-02 -0.81850E-02113880 0.668E-01 0.310E-01
RMM: 3 -0.697184095211E+03 -0.16588E-03 -0.11075E-02113937 0.256E-01 0.136E-01
RMM: 4 -0.697184259969E+03 -0.16476E-03 -0.27080E-03116687 0.114E-01 0.476E-02
RMM: 5 -0.697184300106E+03 -0.40137E-04 -0.50385E-04120712 0.478E-02 0.253E-02
RMM: 6 -0.697184307926E+03 -0.78197E-05 -0.93607E-05108493 0.213E-02
156 F= -.69718431E+03 E0= -.69719158E+03 d E =-.121098E-01
trial-energy change: -0.012110 1 .order -0.011896 -0.019853 -0.003939
step: 0.4626(harm= 0.4710) dis= 0.01682 next Energy= -697.184754 (dE=-0.126E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697184570995E+03 -0.27089E-03 -0.25830E-01120084 0.121E+00 0.118E-01
RMM: 2 -0.697184837395E+03 -0.26640E-03 -0.41924E-03113880 0.151E-01 0.702E-02
RMM: 3 -0.697184846187E+03 -0.87916E-05 -0.57416E-04113928 0.583E-02 0.307E-02
RMM: 4 -0.697184855223E+03 -0.90365E-05 -0.14249E-04117043 0.260E-02 0.107E-02
RMM: 5 -0.697184857239E+03 -0.20155E-05 -0.24893E-05 76508 0.109E-02
157 F= -.69718486E+03 E0= -.69719210E+03 d E =-.126592E-01
curvature: -2.33 expect dE=-0.113E+00 dE for cont linesearch -0.726E-05
trial: gam= 0.91279 g(F)= 0.484E-01 g(S)= 0.000E+00 ort = 0.128E-02 (trialstep = 0.395E+00)
search vector abs. value= 0.487E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697190550202E+03 -0.56950E-02 -0.53187E+00113880 0.548E+00 0.537E-01
RMM: 2 -0.697195926987E+03 -0.53768E-02 -0.86383E-02113880 0.686E-01 0.315E-01
RMM: 3 -0.697196085615E+03 -0.15863E-03 -0.11690E-02114226 0.262E-01 0.143E-01
RMM: 4 -0.697196241684E+03 -0.15607E-03 -0.28766E-03115933 0.118E-01 0.459E-02
RMM: 5 -0.697196286021E+03 -0.44336E-04 -0.55992E-04121397 0.494E-02 0.247E-02
RMM: 6 -0.697196293776E+03 -0.77558E-05 -0.95981E-05109755 0.216E-02
158 F= -.69719629E+03 E0= -.69720308E+03 d E =-.114365E-01
trial-energy change: -0.011437 1 .order -0.011197 -0.019543 -0.002850
step: 0.4558(harm= 0.4619) dis= 0.01435 next Energy= -697.196516 (dE=-0.117E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697196436832E+03 -0.15081E-03 -0.12858E-01124017 0.852E-01 0.832E-02
RMM: 2 -0.697196569122E+03 -0.13229E-03 -0.21168E-03113880 0.107E-01 0.492E-02
RMM: 3 -0.697196573322E+03 -0.42000E-05 -0.29147E-04114285 0.413E-02 0.224E-02
RMM: 4 -0.697196577479E+03 -0.41570E-05 -0.72961E-05109243 0.186E-02
159 F= -.69719658E+03 E0= -.69720329E+03 d E =-.117202E-01
curvature: -2.25 expect dE=-0.915E-01 dE for cont linesearch -0.176E-05
trial: gam= 0.86062 g(F)= 0.406E-01 g(S)= 0.000E+00 ort = 0.618E-03 (trialstep = 0.407E+00)
search vector abs. value= 0.403E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697200706666E+03 -0.41333E-02 -0.47898E+00113880 0.519E+00 0.510E-01
RMM: 2 -0.697205580401E+03 -0.48737E-02 -0.77391E-02113880 0.649E-01 0.303E-01
RMM: 3 -0.697205711964E+03 -0.13156E-03 -0.10459E-02114487 0.247E-01 0.142E-01
RMM: 4 -0.697205818720E+03 -0.10676E-03 -0.24492E-03115701 0.110E-01 0.462E-02
RMM: 5 -0.697205857623E+03 -0.38903E-04 -0.49096E-04122157 0.464E-02 0.243E-02
RMM: 6 -0.697205863584E+03 -0.59609E-05 -0.83996E-05107704 0.204E-02
160 F= -.69720586E+03 E0= -.69721268E+03 d E =-.928611E-02
trial-energy change: -0.009286 1 .order -0.009034 -0.016730 -0.001337
step: 0.4387(harm= 0.4421) dis= 0.01258 next Energy= -697.205916 (dE=-0.934E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697205907466E+03 -0.49843E-04 -0.29693E-02127608 0.409E-01 0.399E-02
RMM: 2 -0.697205939111E+03 -0.31645E-04 -0.49886E-04113880 0.520E-02 0.239E-02
RMM: 3 -0.697205940256E+03 -0.11449E-05 -0.69788E-05111632 0.200E-02
161 F= -.69720594E+03 E0= -.69721276E+03 d E =-.936278E-02
curvature: -2.14 expect dE=-0.770E-01 dE for cont linesearch -0.884E-06
trial: gam= 0.88475 g(F)= 0.359E-01 g(S)= 0.000E+00 ort = 0.407E-03 (trialstep = 0.413E+00)
search vector abs. value= 0.352E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697209174597E+03 -0.32355E-02 -0.44833E+00113886 0.503E+00 0.489E-01
RMM: 2 -0.697213531764E+03 -0.43572E-02 -0.71111E-02113880 0.624E-01 0.288E-01
RMM: 3 -0.697213638767E+03 -0.10700E-03 -0.97057E-03113999 0.240E-01 0.133E-01
RMM: 4 -0.697213775645E+03 -0.13688E-03 -0.24582E-03116560 0.108E-01 0.450E-02
RMM: 5 -0.697213811297E+03 -0.35651E-04 -0.45751E-04120659 0.451E-02 0.236E-02
RMM: 6 -0.697213818073E+03 -0.67763E-05 -0.81838E-05107676 0.198E-02
162 F= -.69721382E+03 E0= -.69722046E+03 d E =-.787782E-02
trial-energy change: -0.007878 1 .order -0.007710 -0.014982 -0.000439
step: 0.4248(harm= 0.4256) dis= 0.01213 next Energy= -697.213824 (dE=-0.788E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697213828986E+03 -0.17689E-04 -0.36337E-03131820 0.143E-01 0.142E-02
RMM: 2 -0.697213832841E+03 -0.38554E-05 -0.63947E-05111422 0.187E-02
163 F= -.69721383E+03 E0= -.69722047E+03 d E =-.789259E-02
curvature: -2.06 expect dE=-0.622E-01 dE for cont linesearch -0.686E-06
trial: gam= 0.84981 g(F)= 0.302E-01 g(S)= 0.000E+00 ort = 0.343E-03 (trialstep = 0.415E+00)
search vector abs. value= 0.285E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697217642541E+03 -0.38136E-02 -0.37225E+00113886 0.459E+00 0.444E-01
RMM: 2 -0.697221258935E+03 -0.36164E-02 -0.58343E-02113880 0.566E-01 0.259E-01
RMM: 3 -0.697221374855E+03 -0.11592E-03 -0.80383E-03114408 0.218E-01 0.119E-01
RMM: 4 -0.697221483480E+03 -0.10863E-03 -0.19757E-03117082 0.972E-02 0.381E-02
RMM: 5 -0.697221511097E+03 -0.27616E-04 -0.35189E-04120436 0.402E-02 0.203E-02
RMM: 6 -0.697221516256E+03 -0.51594E-05 -0.65473E-05103241 0.178E-02
164 F= -.69722152E+03 E0= -.69722793E+03 d E =-.768342E-02
trial-energy change: -0.007683 1 .order -0.007505 -0.012688 -0.002322
step: 0.4983(harm= 0.5086) dis= 0.01351 next Energy= -697.221749 (dE=-0.792E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697221655733E+03 -0.14464E-03 -0.14823E-01120048 0.915E-01 0.880E-02
RMM: 2 -0.697221802999E+03 -0.14727E-03 -0.23501E-03113880 0.114E-01 0.517E-02
RMM: 3 -0.697221808253E+03 -0.52545E-05 -0.32731E-04114472 0.438E-02 0.239E-02
RMM: 4 -0.697221812775E+03 -0.45219E-05 -0.81283E-05112079 0.196E-02
165 F= -.69722181E+03 E0= -.69722819E+03 d E =-.797993E-02
curvature: -2.34 expect dE=-0.711E-01 dE for cont linesearch -0.222E-05
trial: gam= 0.98053 g(F)= 0.303E-01 g(S)= 0.000E+00 ort = 0.520E-03 (trialstep = 0.403E+00)
search vector abs. value= 0.305E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697224879246E+03 -0.30710E-02 -0.36770E+00113886 0.457E+00 0.445E-01
RMM: 2 -0.697228600447E+03 -0.37212E-02 -0.59284E-02113880 0.568E-01 0.263E-01
RMM: 3 -0.697228737166E+03 -0.13672E-03 -0.81237E-03114437 0.218E-01 0.127E-01
RMM: 4 -0.697228817279E+03 -0.80113E-04 -0.19542E-03115883 0.979E-02 0.403E-02
RMM: 5 -0.697228851725E+03 -0.34446E-04 -0.39418E-04122821 0.416E-02 0.219E-02
RMM: 6 -0.697228856378E+03 -0.46531E-05 -0.63971E-05102984 0.180E-02
166 F= -.69722886E+03 E0= -.69723535E+03 d E =-.704360E-02
trial-energy change: -0.007044 1 .order -0.006818 -0.012443 -0.001194
step: 0.4410(harm= 0.4460) dis= 0.01229 next Energy= -697.228913 (dE=-0.710E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697228902381E+03 -0.50656E-04 -0.32510E-02127698 0.430E-01 0.416E-02
RMM: 2 -0.697228935938E+03 -0.33558E-04 -0.53738E-04113880 0.540E-02 0.248E-02
RMM: 3 -0.697228937365E+03 -0.14264E-05 -0.75945E-05113521 0.209E-02
167 F= -.69722894E+03 E0= -.69723544E+03 d E =-.712459E-02
curvature: -2.18 expect dE=-0.592E-01 dE for cont linesearch -0.956E-06
trial: gam= 0.92081 g(F)= 0.272E-01 g(S)= 0.000E+00 ort = 0.366E-03 (trialstep = 0.411E+00)
search vector abs. value= 0.287E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697231519896E+03 -0.25840E-02 -0.35767E+00113892 0.452E+00 0.440E-01
RMM: 2 -0.697235004429E+03 -0.34845E-02 -0.56123E-02113880 0.556E-01 0.255E-01
RMM: 3 -0.697235186522E+03 -0.18209E-03 -0.78381E-03114279 0.214E-01 0.120E-01
RMM: 4 -0.697235296379E+03 -0.10986E-03 -0.19486E-03116745 0.967E-02 0.379E-02
RMM: 5 -0.697235326103E+03 -0.29724E-04 -0.36489E-04121682 0.404E-02 0.197E-02
RMM: 6 -0.697235331228E+03 -0.51247E-05 -0.62927E-05101286 0.175E-02
168 F= -.69723533E+03 E0= -.69724175E+03 d E =-.639386E-02
trial-energy change: -0.006394 1 .order -0.006224 -0.011318 -0.001130
step: 0.4518(harm= 0.4563) dis= 0.01195 next Energy= -697.235388 (dE=-0.645E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697235375582E+03 -0.49479E-04 -0.35873E-02126636 0.452E-01 0.438E-02
RMM: 2 -0.697235411317E+03 -0.35735E-04 -0.57319E-04113880 0.561E-02 0.256E-02
RMM: 3 -0.697235413358E+03 -0.20415E-05 -0.82404E-05114097 0.219E-02
169 F= -.69723541E+03 E0= -.69724183E+03 d E =-.647599E-02
curvature: -2.35 expect dE=-0.597E-01 dE for cont linesearch -0.663E-06
trial: gam= 0.92293 g(F)= 0.254E-01 g(S)= 0.000E+00 ort = 0.284E-03 (trialstep = 0.419E+00)
search vector abs. value= 0.270E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697237912238E+03 -0.25009E-02 -0.34426E+00113886 0.443E+00 0.430E-01
RMM: 2 -0.697241313962E+03 -0.34017E-02 -0.53567E-02113880 0.542E-01 0.252E-01
RMM: 3 -0.697241463137E+03 -0.14917E-03 -0.75765E-03114312 0.210E-01 0.115E-01
RMM: 4 -0.697241572205E+03 -0.10907E-03 -0.18909E-03116906 0.948E-02 0.377E-02
RMM: 5 -0.697241601140E+03 -0.28934E-04 -0.34950E-04121604 0.397E-02 0.205E-02
RMM: 6 -0.697241605862E+03 -0.47222E-05 -0.60339E-05100855 0.172E-02
170 F= -.69724161E+03 E0= -.69724796E+03 d E =-.619250E-02
trial-energy change: -0.006193 1 .order -0.005967 -0.010747 -0.001187
step: 0.4639(harm= 0.4710) dis= 0.01160 next Energy= -697.241670 (dE=-0.626E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697241656916E+03 -0.55776E-04 -0.39854E-02125484 0.477E-01 0.460E-02
RMM: 2 -0.697241697635E+03 -0.40719E-04 -0.63261E-04113880 0.589E-02 0.272E-02
RMM: 3 -0.697241699736E+03 -0.21010E-05 -0.91692E-05114372 0.230E-02
171 F= -.69724170E+03 E0= -.69724805E+03 d E =-.628638E-02
curvature: -2.43 expect dE=-0.573E-01 dE for cont linesearch -0.112E-05
trial: gam= 0.92029 g(F)= 0.235E-01 g(S)= 0.000E+00 ort = 0.353E-03 (trialstep = 0.428E+00)
search vector abs. value= 0.253E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697244104002E+03 -0.24064E-02 -0.32387E+00113880 0.431E+00 0.414E-01
RMM: 2 -0.697247398015E+03 -0.32940E-02 -0.50021E-02113880 0.523E-01 0.245E-01
RMM: 3 -0.697247523460E+03 -0.12545E-03 -0.70360E-03114246 0.203E-01 0.107E-01
RMM: 4 -0.697247632473E+03 -0.10901E-03 -0.17543E-03117552 0.910E-02 0.363E-02
RMM: 5 -0.697247659226E+03 -0.26753E-04 -0.31180E-04121398 0.379E-02 0.203E-02
RMM: 6 -0.697247663876E+03 -0.46503E-05 -0.55707E-05 97739 0.166E-02
172 F= -.69724766E+03 E0= -.69725398E+03 d E =-.596414E-02
trial-energy change: -0.005964 1 .order -0.005782 -0.010210 -0.001354
step: 0.4854(harm= 0.4934) dis= 0.01102 next Energy= -697.247755 (dE=-0.606E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697247727810E+03 -0.68583E-04 -0.58539E-02124197 0.579E-01 0.554E-02
RMM: 2 -0.697247787852E+03 -0.60042E-04 -0.91443E-04113880 0.707E-02 0.331E-02
RMM: 3 -0.697247790397E+03 -0.25451E-05 -0.13144E-04114332 0.276E-02 0.145E-02
RMM: 4 -0.697247792594E+03 -0.21977E-05 -0.32780E-05 80091 0.124E-02
173 F= -.69724779E+03 E0= -.69725411E+03 d E =-.609286E-02
curvature: -2.58 expect dE=-0.651E-01 dE for cont linesearch -0.232E-05
trial: gam= 1.07530 g(F)= 0.253E-01 g(S)= 0.000E+00 ort = 0.477E-03 (trialstep = 0.349E+00)
search vector abs. value= 0.319E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697250772948E+03 -0.29826E-02 -0.26693E+00113880 0.391E+00 0.375E-01
RMM: 2 -0.697253355434E+03 -0.25825E-02 -0.39867E-02113880 0.469E-01 0.219E-01
RMM: 3 -0.697253469029E+03 -0.11360E-03 -0.56107E-03114191 0.181E-01 0.929E-02
RMM: 4 -0.697253568064E+03 -0.99034E-04 -0.14050E-03117829 0.809E-02 0.316E-02
RMM: 5 -0.697253587098E+03 -0.19034E-04 -0.24244E-04120698 0.336E-02 0.170E-02
RMM: 6 -0.697253590719E+03 -0.36209E-05 -0.45148E-05 90178 0.148E-02
174 F= -.69725359E+03 E0= -.69725988E+03 d E =-.579812E-02
trial-energy change: -0.005798 1 .order -0.005654 -0.008993 -0.002314
step: 0.4521(harm= 0.4695) dis= 0.01075 next Energy= -697.253937 (dE=-0.614E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697253782812E+03 -0.19571E-03 -0.23490E-01117750 0.116E+00 0.111E-01
RMM: 2 -0.697254011981E+03 -0.22917E-03 -0.35333E-03113880 0.139E-01 0.651E-02
RMM: 3 -0.697254022572E+03 -0.10591E-04 -0.50220E-04114231 0.542E-02 0.276E-02
RMM: 4 -0.697254031617E+03 -0.90446E-05 -0.12629E-04117080 0.242E-02 0.948E-03
RMM: 5 -0.697254033158E+03 -0.15409E-05 -0.20393E-05 74433 0.100E-02
175 F= -.69725403E+03 E0= -.69726032E+03 d E =-.624056E-02
curvature: -2.84 expect dE=-0.602E-01 dE for cont linesearch -0.104E-04
trial: gam= 0.81949 g(F)= 0.212E-01 g(S)= 0.000E+00 ort = 0.108E-02 (trialstep = 0.369E+00)
search vector abs. value= 0.237E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697256543340E+03 -0.25117E-02 -0.22538E+00113880 0.360E+00 0.345E-01
RMM: 2 -0.697258781349E+03 -0.22380E-02 -0.35086E-02113880 0.437E-01 0.202E-01
RMM: 3 -0.697258870666E+03 -0.89317E-04 -0.47943E-03114069 0.168E-01 0.933E-02
RMM: 4 -0.697258937441E+03 -0.66775E-04 -0.12127E-03116294 0.759E-02 0.301E-02
RMM: 5 -0.697258957627E+03 -0.20186E-04 -0.23799E-04121949 0.322E-02 0.172E-02
RMM: 6 -0.697258960505E+03 -0.28773E-05 -0.38717E-05 88335 0.138E-02
176 F= -.69725896E+03 E0= -.69726530E+03 d E =-.492735E-02
trial-energy change: -0.004927 1 .order -0.004808 -0.008159 -0.001457
step: 0.4405(harm= 0.4496) dis= 0.00923 next Energy= -697.259102 (dE=-0.507E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697259049517E+03 -0.91890E-04 -0.83827E-02122523 0.695E-01 0.665E-02
RMM: 2 -0.697259133858E+03 -0.84340E-04 -0.13145E-03113880 0.846E-02 0.391E-02
RMM: 3 -0.697259137617E+03 -0.37590E-05 -0.18252E-04114223 0.326E-02 0.182E-02
RMM: 4 -0.697259140271E+03 -0.26542E-05 -0.46133E-05 94539 0.147E-02
177 F= -.69725914E+03 E0= -.69726549E+03 d E =-.510711E-02
curvature: -2.38 expect dE=-0.465E-01 dE for cont linesearch -0.112E-05
trial: gam= 0.96008 g(F)= 0.195E-01 g(S)= 0.000E+00 ort = 0.334E-03 (trialstep = 0.381E+00)
search vector abs. value= 0.239E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697260684282E+03 -0.15467E-02 -0.24272E+00113880 0.375E+00 0.352E-01
RMM: 2 -0.697263267261E+03 -0.25830E-02 -0.38090E-02113880 0.454E-01 0.207E-01
RMM: 3 -0.697263382939E+03 -0.11568E-03 -0.50173E-03113946 0.173E-01 0.964E-02
RMM: 4 -0.697263453745E+03 -0.70806E-04 -0.12494E-03116710 0.773E-02 0.319E-02
RMM: 5 -0.697263474058E+03 -0.20312E-04 -0.23945E-04121957 0.323E-02 0.174E-02
RMM: 6 -0.697263477175E+03 -0.31171E-05 -0.39522E-05 87994 0.140E-02
178 F= -.69726348E+03 E0= -.69726971E+03 d E =-.433690E-02
trial-energy change: -0.004337 1 .order -0.004214 -0.007558 -0.000870
step: 0.4251(harm= 0.4306) dis= 0.00929 next Energy= -697.263528 (dE=-0.439E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697263510334E+03 -0.36277E-04 -0.32651E-02125115 0.435E-01 0.407E-02
RMM: 2 -0.697263545531E+03 -0.35197E-04 -0.51923E-04113880 0.530E-02 0.242E-02
RMM: 3 -0.697263547320E+03 -0.17884E-05 -0.70725E-05109035 0.204E-02
179 F= -.69726355E+03 E0= -.69726977E+03 d E =-.440705E-02
curvature: -2.56 expect dE=-0.391E-01 dE for cont linesearch -0.212E-06
trial: gam= 0.76502 g(F)= 0.153E-01 g(S)= 0.000E+00 ort = 0.141E-03 (trialstep = 0.390E+00)
search vector abs. value= 0.155E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697265102636E+03 -0.15571E-02 -0.17356E+00113886 0.317E+00 0.295E-01
RMM: 2 -0.697267005493E+03 -0.19029E-02 -0.27766E-02113880 0.387E-01 0.172E-01
RMM: 3 -0.697267094992E+03 -0.89499E-04 -0.36238E-03114074 0.147E-01 0.741E-02
RMM: 4 -0.697267151936E+03 -0.56943E-04 -0.88664E-04116985 0.653E-02 0.227E-02
RMM: 5 -0.697267164896E+03 -0.12961E-04 -0.16235E-04120290 0.271E-02 0.126E-02
RMM: 6 -0.697267167184E+03 -0.22876E-05 -0.28791E-05 81851 0.119E-02
180 F= -.69726717E+03 E0= -.69727339E+03 d E =-.361986E-02
trial-energy change: -0.003620 1 .order -0.003511 -0.006003 -0.001019
step: 0.4589(harm= 0.4695) dis= 0.00842 next Energy= -697.267258 (dE=-0.371E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697267218278E+03 -0.53382E-04 -0.54574E-02121182 0.562E-01 0.521E-02
RMM: 2 -0.697267278821E+03 -0.60543E-04 -0.88076E-04113880 0.689E-02 0.304E-02
RMM: 3 -0.697267281742E+03 -0.29208E-05 -0.11645E-04114183 0.263E-02 0.132E-02
RMM: 4 -0.697267283542E+03 -0.17999E-05 -0.28150E-05 77644 0.117E-02
181 F= -.69726728E+03 E0= -.69727351E+03 d E =-.373622E-02
curvature: -2.32 expect dE=-0.335E-01 dE for cont linesearch -0.107E-05
trial: gam= 0.93564 g(F)= 0.144E-01 g(S)= 0.000E+00 ort = 0.267E-03 (trialstep = 0.404E+00)
search vector abs. value= 0.151E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697268841824E+03 -0.15601E-02 -0.18345E+00113904 0.325E+00 0.303E-01
RMM: 2 -0.697270817114E+03 -0.19753E-02 -0.29429E-02113880 0.399E-01 0.177E-01
RMM: 3 -0.697270901812E+03 -0.84698E-04 -0.37955E-03113910 0.151E-01 0.799E-02
RMM: 4 -0.697270958267E+03 -0.56455E-04 -0.91914E-04116302 0.668E-02 0.266E-02
RMM: 5 -0.697270973275E+03 -0.15008E-04 -0.17654E-04120507 0.281E-02 0.148E-02
RMM: 6 -0.697270975816E+03 -0.25415E-05 -0.31286E-05 84108 0.124E-02
182 F= -.69727098E+03 E0= -.69727722E+03 d E =-.369227E-02
trial-energy change: -0.003692 1 .order -0.003598 -0.005922 -0.001273
step: 0.4997(harm= 0.5142) dis= 0.00924 next Energy= -697.271129 (dE=-0.385E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697271046142E+03 -0.72867E-04 -0.10399E-01119940 0.773E-01 0.718E-02
RMM: 2 -0.697271158336E+03 -0.11219E-03 -0.16729E-03113880 0.951E-02 0.422E-02
RMM: 3 -0.697271163384E+03 -0.50484E-05 -0.21877E-04113934 0.361E-02 0.191E-02
RMM: 4 -0.697271166776E+03 -0.33919E-05 -0.53478E-05100329 0.160E-02
183 F= -.69727117E+03 E0= -.69727741E+03 d E =-.388323E-02
curvature: -2.60 expect dE=-0.419E-01 dE for cont linesearch -0.141E-05
trial: gam= 1.12073 g(F)= 0.161E-01 g(S)= 0.000E+00 ort = 0.286E-03 (trialstep = 0.309E+00)
search vector abs. value= 0.206E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697272846249E+03 -0.16829E-02 -0.15112E+00113904 0.295E+00 0.275E-01
RMM: 2 -0.697274585323E+03 -0.17391E-02 -0.24890E-02113880 0.366E-01 0.162E-01
RMM: 3 -0.697274657266E+03 -0.71943E-04 -0.30599E-03113902 0.136E-01 0.764E-02
RMM: 4 -0.697274695413E+03 -0.38147E-04 -0.74376E-04115642 0.607E-02 0.244E-02
RMM: 5 -0.697274708340E+03 -0.12928E-04 -0.15162E-04120452 0.254E-02 0.137E-02
RMM: 6 -0.697274710147E+03 -0.18066E-05 -0.23873E-05 77273 0.110E-02
184 F= -.69727471E+03 E0= -.69728085E+03 d E =-.354337E-02
trial-energy change: -0.003543 1 .order -0.003457 -0.005092 -0.001822
step: 0.4493(harm= 0.4816) dis= 0.00935 next Energy= -697.275131 (dE=-0.396E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697274843393E+03 -0.13505E-03 -0.30984E-01114216 0.133E+00 0.124E-01
RMM: 2 -0.697275199458E+03 -0.35607E-03 -0.51131E-03113880 0.166E-01 0.730E-02
RMM: 3 -0.697275213932E+03 -0.14475E-04 -0.63023E-04113904 0.618E-02 0.346E-02
RMM: 4 -0.697275221757E+03 -0.78246E-05 -0.15373E-04115690 0.276E-02 0.111E-02
RMM: 5 -0.697275224251E+03 -0.24940E-05 -0.29503E-05 78683 0.115E-02
185 F= -.69727522E+03 E0= -.69728132E+03 d E =-.405748E-02
curvature: -2.91 expect dE=-0.462E-01 dE for cont linesearch -0.120E-04
trial: gam= 0.95368 g(F)= 0.159E-01 g(S)= 0.000E+00 ort = 0.921E-03 (trialstep = 0.337E+00)
search vector abs. value= 0.205E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697276645894E+03 -0.14241E-02 -0.18811E+00113892 0.328E+00 0.308E-01
RMM: 2 -0.697278827975E+03 -0.21821E-02 -0.31755E-02113880 0.413E-01 0.176E-01
RMM: 3 -0.697278940675E+03 -0.11270E-03 -0.39349E-03114278 0.154E-01 0.816E-02
RMM: 4 -0.697278991531E+03 -0.50857E-04 -0.91814E-04115236 0.679E-02 0.236E-02
RMM: 5 -0.697279006846E+03 -0.15315E-04 -0.18635E-04121341 0.286E-02 0.139E-02
RMM: 6 -0.697279009165E+03 -0.23184E-05 -0.29935E-05 82995 0.122E-02
186 F= -.69727901E+03 E0= -.69728520E+03 d E =-.378491E-02
trial-energy change: -0.003785 1 .order -0.003679 -0.005654 -0.001704
step: 0.4567(harm= 0.4827) dis= 0.00932 next Energy= -697.279316 (dE=-0.409E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697279092852E+03 -0.86005E-04 -0.23613E-01116262 0.116E+00 0.109E-01
RMM: 2 -0.697279368438E+03 -0.27559E-03 -0.40015E-03113880 0.147E-01 0.623E-02
RMM: 3 -0.697279382856E+03 -0.14418E-04 -0.49755E-04114301 0.547E-02 0.291E-02
RMM: 4 -0.697279389402E+03 -0.65456E-05 -0.11655E-04114900 0.241E-02 0.842E-03
RMM: 5 -0.697279391174E+03 -0.17721E-05 -0.21910E-05 76231 0.101E-02
187 F= -.69727939E+03 E0= -.69728562E+03 d E =-.416692E-02
curvature: -2.86 expect dE=-0.395E-01 dE for cont linesearch -0.883E-05
trial: gam= 0.90830 g(F)= 0.138E-01 g(S)= 0.000E+00 ort = 0.796E-03 (trialstep = 0.361E+00)
search vector abs. value= 0.184E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697280702147E+03 -0.13127E-02 -0.18874E+00113892 0.328E+00 0.305E-01
RMM: 2 -0.697282764431E+03 -0.20623E-02 -0.30547E-02113880 0.407E-01 0.180E-01
RMM: 3 -0.697282854247E+03 -0.89816E-04 -0.37505E-03113880 0.151E-01 0.877E-02
RMM: 4 -0.697282900169E+03 -0.45921E-04 -0.91702E-04115182 0.678E-02 0.270E-02
RMM: 5 -0.697282917072E+03 -0.16903E-04 -0.19178E-04121607 0.289E-02 0.153E-02
RMM: 6 -0.697282919301E+03 -0.22291E-05 -0.30887E-05 83335 0.126E-02
188 F= -.69728292E+03 E0= -.69728921E+03 d E =-.352813E-02
trial-energy change: -0.003528 1 .order -0.003435 -0.005245 -0.001625
step: 0.4949(harm= 0.5232) dis= 0.00970 next Energy= -697.283225 (dE=-0.383E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697283003868E+03 -0.86796E-04 -0.25924E-01115050 0.122E+00 0.113E-01
RMM: 2 -0.697283288071E+03 -0.28420E-03 -0.42115E-03113880 0.151E-01 0.668E-02
RMM: 3 -0.697283300462E+03 -0.12391E-04 -0.51963E-04113881 0.563E-02 0.326E-02
RMM: 4 -0.697283306961E+03 -0.64992E-05 -0.12787E-04115128 0.252E-02 0.101E-02
RMM: 5 -0.697283309119E+03 -0.21586E-05 -0.24772E-05 76584 0.107E-02
189 F= -.69728331E+03 E0= -.69728962E+03 d E =-.391795E-02
curvature: -3.22 expect dE=-0.407E-01 dE for cont linesearch -0.953E-05
trial: gam= 0.91413 g(F)= 0.126E-01 g(S)= 0.000E+00 ort = 0.739E-03 (trialstep = 0.388E+00)
search vector abs. value= 0.168E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697283827884E+03 -0.52092E-03 -0.21597E+00113892 0.350E+00 0.325E-01
RMM: 2 -0.697286323905E+03 -0.24960E-02 -0.36049E-02113880 0.442E-01 0.187E-01
RMM: 3 -0.697286432817E+03 -0.10891E-03 -0.45094E-03114787 0.164E-01 0.876E-02
RMM: 4 -0.697286483347E+03 -0.50530E-04 -0.10249E-03115546 0.721E-02 0.252E-02
RMM: 5 -0.697286500168E+03 -0.16821E-04 -0.19946E-04120789 0.301E-02 0.143E-02
RMM: 6 -0.697286502692E+03 -0.25236E-05 -0.32853E-05 84542 0.130E-02
190 F= -.69728650E+03 E0= -.69729279E+03 d E =-.319357E-02
trial-energy change: -0.003194 1 .order -0.003070 -0.005163 -0.000976
step: 0.4626(harm= 0.4784) dis= 0.00810 next Energy= -697.286598 (dE=-0.329E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697286534727E+03 -0.34559E-04 -0.80136E-02121434 0.675E-01 0.625E-02
RMM: 2 -0.697286628349E+03 -0.93622E-04 -0.13518E-03113880 0.855E-02 0.361E-02
RMM: 3 -0.697286632688E+03 -0.43394E-05 -0.17188E-04115043 0.319E-02 0.170E-02
RMM: 4 -0.697286634627E+03 -0.19393E-05 -0.38726E-05 85919 0.140E-02
191 F= -.69728663E+03 E0= -.69729291E+03 d E =-.332551E-02
curvature: -2.93 expect dE=-0.385E-01 dE for cont linesearch -0.214E-05
trial: gam= 1.07251 g(F)= 0.131E-01 g(S)= 0.000E+00 ort = 0.351E-03 (trialstep = 0.327E+00)
search vector abs. value= 0.207E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697287434827E+03 -0.80214E-03 -0.18601E+00113892 0.324E+00 0.301E-01
RMM: 2 -0.697289468780E+03 -0.20340E-02 -0.30227E-02113880 0.405E-01 0.176E-01
RMM: 3 -0.697289549538E+03 -0.80758E-04 -0.37562E-03114292 0.151E-01 0.835E-02
RMM: 4 -0.697289595981E+03 -0.46443E-04 -0.88552E-04115041 0.669E-02 0.248E-02
RMM: 5 -0.697289611682E+03 -0.15700E-04 -0.18062E-04121055 0.283E-02 0.139E-02
RMM: 6 -0.697289613925E+03 -0.22428E-05 -0.29467E-05 81368 0.123E-02
192 F= -.69728961E+03 E0= -.69729600E+03 d E =-.297930E-02
trial-energy change: -0.002979 1 .order -0.002895 -0.004418 -0.001371
step: 0.4465(harm= 0.4738) dis= 0.00849 next Energy= -697.289869 (dE=-0.323E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697289646149E+03 -0.34467E-04 -0.25021E-01114504 0.119E+00 0.110E-01
RMM: 2 -0.697289920169E+03 -0.27402E-03 -0.40856E-03113880 0.149E-01 0.643E-02
RMM: 3 -0.697289931040E+03 -0.10871E-04 -0.51032E-04114338 0.556E-02 0.306E-02
RMM: 4 -0.697289937285E+03 -0.62453E-05 -0.12032E-04114525 0.246E-02 0.912E-03
RMM: 5 -0.697289939276E+03 -0.19913E-05 -0.22999E-05 76496 0.104E-02
193 F= -.69728994E+03 E0= -.69729636E+03 d E =-.330465E-02
curvature: -3.51 expect dE=-0.424E-01 dE for cont linesearch -0.804E-05
trial: gam= 0.87152 g(F)= 0.121E-01 g(S)= 0.000E+00 ort = 0.689E-03 (trialstep = 0.351E+00)
search vector abs. value= 0.171E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697290810277E+03 -0.87299E-03 -0.17441E+00113886 0.314E+00 0.291E-01
RMM: 2 -0.697292705541E+03 -0.18953E-02 -0.28331E-02113880 0.392E-01 0.173E-01
RMM: 3 -0.697292770072E+03 -0.64531E-04 -0.34609E-03113924 0.146E-01 0.851E-02
RMM: 4 -0.697292808847E+03 -0.38776E-04 -0.85333E-04114870 0.655E-02 0.256E-02
RMM: 5 -0.697292824552E+03 -0.15704E-04 -0.18044E-04121676 0.279E-02 0.147E-02
RMM: 6 -0.697292826490E+03 -0.19385E-05 -0.28094E-05 80223 0.121E-02
194 F= -.69729283E+03 E0= -.69729924E+03 d E =-.288721E-02
trial-energy change: -0.002887 1 .order -0.002794 -0.004446 -0.001142
step: 0.4504(harm= 0.4719) dis= 0.00773 next Energy= -697.292991 (dE=-0.305E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697292879672E+03 -0.55120E-04 -0.14098E-01118536 0.893E-01 0.827E-02
RMM: 2 -0.697293033990E+03 -0.15432E-03 -0.23065E-03113880 0.112E-01 0.492E-02
RMM: 3 -0.697293039265E+03 -0.52751E-05 -0.28351E-04113959 0.416E-02 0.244E-02
RMM: 4 -0.697293042487E+03 -0.32221E-05 -0.70215E-05107540 0.187E-02
195 F= -.69729304E+03 E0= -.69729946E+03 d E =-.310321E-02
curvature: -3.08 expect dE=-0.337E-01 dE for cont linesearch -0.235E-05
trial: gam= 0.93095 g(F)= 0.110E-01 g(S)= 0.000E+00 ort = 0.361E-03 (trialstep = 0.371E+00)
search vector abs. value= 0.160E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697293527771E+03 -0.48851E-03 -0.19330E+00113886 0.330E+00 0.308E-01
RMM: 2 -0.697295702553E+03 -0.21748E-02 -0.32127E-02113880 0.415E-01 0.176E-01
RMM: 3 -0.697295814381E+03 -0.11183E-03 -0.40233E-03114941 0.154E-01 0.837E-02
RMM: 4 -0.697295859787E+03 -0.45406E-04 -0.89421E-04115116 0.673E-02 0.231E-02
RMM: 5 -0.697295874716E+03 -0.14929E-04 -0.17626E-04120435 0.281E-02 0.131E-02
RMM: 6 -0.697295877010E+03 -0.22938E-05 -0.28573E-05 80798 0.121E-02
196 F= -.69729588E+03 E0= -.69730232E+03 d E =-.283452E-02
trial-energy change: -0.002835 1 .order -0.002711 -0.004188 -0.001235
step: 0.4873(harm= 0.5257) dis= 0.00771 next Energy= -697.296075 (dE=-0.303E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697295910280E+03 -0.35564E-04 -0.19155E-01115350 0.104E+00 0.966E-02
RMM: 2 -0.697296124808E+03 -0.21453E-03 -0.31909E-03113880 0.131E-01 0.550E-02
RMM: 3 -0.697296135792E+03 -0.10984E-04 -0.40279E-04115083 0.487E-02 0.263E-02
RMM: 4 -0.697296140247E+03 -0.44547E-05 -0.88926E-05111724 0.212E-02
197 F= -.69729614E+03 E0= -.69730260E+03 d E =-.309776E-02
curvature: -3.49 expect dE=-0.366E-01 dE for cont linesearch -0.559E-05
trial: gam= 0.94594 g(F)= 0.105E-01 g(S)= 0.000E+00 ort = 0.506E-03 (trialstep = 0.394E+00)
search vector abs. value= 0.154E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697296583885E+03 -0.44809E-03 -0.20529E+00113880 0.340E+00 0.313E-01
RMM: 2 -0.697298879620E+03 -0.22957E-02 -0.33758E-02113880 0.424E-01 0.186E-01
RMM: 3 -0.697298966068E+03 -0.86449E-04 -0.40933E-03113889 0.157E-01 0.913E-02
RMM: 4 -0.697299014467E+03 -0.48399E-04 -0.10050E-03114546 0.708E-02 0.271E-02
RMM: 5 -0.697299033769E+03 -0.19301E-04 -0.21438E-04122280 0.303E-02 0.158E-02
RMM: 6 -0.697299036132E+03 -0.23632E-05 -0.33286E-05 84608 0.131E-02
198 F= -.69729904E+03 E0= -.69730565E+03 d E =-.289588E-02
trial-energy change: -0.002896 1 .order -0.002763 -0.004325 -0.001201
step: 0.5080(harm= 0.5455) dis= 0.00789 next Energy= -697.299213 (dE=-0.307E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697299069441E+03 -0.35672E-04 -0.17215E-01117006 0.986E-01 0.904E-02
RMM: 2 -0.697299262477E+03 -0.19304E-03 -0.28523E-03113880 0.123E-01 0.538E-02
RMM: 3 -0.697299269574E+03 -0.70968E-05 -0.34756E-04113892 0.458E-02 0.265E-02
RMM: 4 -0.697299273589E+03 -0.40149E-05 -0.85925E-05111815 0.206E-02
199 F= -.69729927E+03 E0= -.69730593E+03 d E =-.313334E-02
curvature: -3.60 expect dE=-0.446E-01 dE for cont linesearch -0.384E-05
trial: gam= 1.20199 g(F)= 0.124E-01 g(S)= 0.000E+00 ort = 0.406E-03 (trialstep = 0.272E+00)
search vector abs. value= 0.236E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697300018655E+03 -0.74908E-03 -0.15388E+00113880 0.295E+00 0.272E-01
RMM: 2 -0.697301833704E+03 -0.18150E-02 -0.25848E-02113880 0.371E-01 0.158E-01
RMM: 3 -0.697301932182E+03 -0.98478E-04 -0.31702E-03114658 0.137E-01 0.761E-02
RMM: 4 -0.697301970830E+03 -0.38648E-04 -0.73288E-04115549 0.604E-02 0.218E-02
RMM: 5 -0.697301983458E+03 -0.12629E-04 -0.14300E-04120219 0.252E-02 0.125E-02
RMM: 6 -0.697301985148E+03 -0.16900E-05 -0.23025E-05 75658 0.109E-02
200 F= -.69730199E+03 E0= -.69730862E+03 d E =-.271156E-02
trial-energy change: -0.002712 1 .order -0.002586 -0.003508 -0.001665
step: 0.4226(harm= 0.5179) dis= 0.00779 next Energy= -697.302467 (dE=-0.319E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697302055710E+03 -0.72252E-04 -0.47052E-01113946 0.163E+00 0.150E-01
RMM: 2 -0.697302606768E+03 -0.55106E-03 -0.78998E-03113880 0.205E-01 0.869E-02
RMM: 3 -0.697302635645E+03 -0.28877E-04 -0.96907E-04114670 0.758E-02 0.419E-02
RMM: 4 -0.697302647050E+03 -0.11405E-04 -0.22427E-04115536 0.334E-02 0.120E-02
RMM: 5 -0.697302650764E+03 -0.37135E-05 -0.42588E-05 84581 0.140E-02
201 F= -.69730265E+03 E0= -.69730928E+03 d E =-.337717E-02
curvature: -4.03 expect dE=-0.390E-01 dE for cont linesearch -0.701E-04
ZBRENT: extrapolating
opt : 0.4971 next Energy= -697.302726 (dE=-0.345E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697302609916E+03 0.37134E-04 -0.11552E-01118914 0.808E-01 0.743E-02
RMM: 2 -0.697302746473E+03 -0.13656E-03 -0.19534E-03113880 0.102E-01 0.430E-02
RMM: 3 -0.697302754506E+03 -0.80332E-05 -0.24520E-04114745 0.381E-02 0.207E-02
RMM: 4 -0.697302757552E+03 -0.30461E-05 -0.56854E-05100557 0.168E-02
202 F= -.69730276E+03 E0= -.69730938E+03 d E =-.348396E-02
curvature: -4.35 expect dE=-0.574E-01 dE for cont linesearch -0.179E-06
trial: gam= 1.11396 g(F)= 0.132E-01 g(S)= 0.000E+00 ort =-0.987E-04 (trialstep = 0.245E+00)
search vector abs. value= 0.306E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697303190009E+03 -0.43550E-03 -0.16066E+00113880 0.301E+00 0.279E-01
RMM: 2 -0.697305064568E+03 -0.18746E-02 -0.26996E-02113880 0.377E-01 0.160E-01
RMM: 3 -0.697305183515E+03 -0.11895E-03 -0.33264E-03114489 0.140E-01 0.772E-02
RMM: 4 -0.697305227818E+03 -0.44303E-04 -0.77210E-04115028 0.617E-02 0.220E-02
RMM: 5 -0.697305241423E+03 -0.13605E-04 -0.15621E-04121217 0.262E-02 0.127E-02
RMM: 6 -0.697305243260E+03 -0.18375E-05 -0.25023E-05 77738 0.112E-02
203 F= -.69730524E+03 E0= -.69731190E+03 d E =-.248571E-02
trial-energy change: -0.002486 1 .order -0.002369 -0.003207 -0.001532
step: 0.3805(harm= 0.4685) dis= 0.00865 next Energy= -697.305688 (dE=-0.293E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697305240566E+03 0.85713E-06 -0.49424E-01113940 0.167E+00 0.154E-01
RMM: 2 -0.697305815599E+03 -0.57503E-03 -0.83208E-03113880 0.209E-01 0.883E-02
RMM: 3 -0.697305851576E+03 -0.35978E-04 -0.10268E-03114516 0.777E-02 0.427E-02
RMM: 4 -0.697305864948E+03 -0.13372E-04 -0.23835E-04115065 0.343E-02 0.122E-02
RMM: 5 -0.697305869002E+03 -0.40536E-05 -0.46866E-05 87732 0.145E-02
204 F= -.69730587E+03 E0= -.69731254E+03 d E =-.311145E-02
curvature: -4.63 expect dE=-0.404E-01 dE for cont linesearch -0.692E-04
ZBRENT: increasing intervall
opt : 0.6519 next Energy= -697.305332 (dE=-0.257E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697303002306E+03 0.28626E-02 -0.19765E+00113880 0.334E+00 0.309E-01
RMM: 2 -0.697305299411E+03 -0.22971E-02 -0.33220E-02113880 0.419E-01 0.177E-01
RMM: 3 -0.697305446610E+03 -0.14720E-03 -0.41089E-03114498 0.156E-01 0.853E-02
RMM: 4 -0.697305500571E+03 -0.53961E-04 -0.95187E-04114951 0.686E-02 0.245E-02
RMM: 5 -0.697305517517E+03 -0.16946E-04 -0.19386E-04122077 0.292E-02 0.141E-02
RMM: 6 -0.697305519835E+03 -0.23175E-05 -0.31357E-05 83184 0.126E-02
205 F= -.69730552E+03 E0= -.69731222E+03 d E =-.276228E-02
curvature: 35.88 expect dE= 0.919E+00 dE for cont linesearch 0.368E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4555 next Energy= -697.305949 (dE=-0.319E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697304676288E+03 0.84123E-03 -0.10334E+00113880 0.242E+00 0.223E-01
RMM: 2 -0.697305872970E+03 -0.11967E-02 -0.17291E-02113880 0.302E-01 0.128E-01
RMM: 3 -0.697305946608E+03 -0.73638E-04 -0.21129E-03114472 0.112E-01 0.613E-02
RMM: 4 -0.697305973766E+03 -0.27158E-04 -0.48553E-04114678 0.492E-02 0.173E-02
RMM: 5 -0.697305982538E+03 -0.87724E-05 -0.99726E-05113117 0.210E-02
206 F= -.69730598E+03 E0= -.69731266E+03 d E =-.322499E-02
curvature: -0.78 expect dE=-0.927E-02 dE for cont linesearch -0.264E-05
trial: gam= 0.83769 g(F)= 0.118E-01 g(S)= 0.000E+00 ort = 0.101E-02 (trialstep = 0.287E+00)
search vector abs. value= 0.228E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697306445916E+03 -0.47215E-03 -0.15771E+00113880 0.300E+00 0.279E-01
RMM: 2 -0.697308289858E+03 -0.18439E-02 -0.26693E-02113880 0.375E-01 0.163E-01
RMM: 3 -0.697308392958E+03 -0.10310E-03 -0.31847E-03113882 0.138E-01 0.833E-02
RMM: 4 -0.697308430317E+03 -0.37359E-04 -0.78997E-04114669 0.622E-02 0.246E-02
RMM: 5 -0.697308445871E+03 -0.15554E-04 -0.17124E-04122463 0.268E-02 0.139E-02
RMM: 6 -0.697308447406E+03 -0.15358E-05 -0.26342E-05 78847 0.116E-02
207 F= -.69730845E+03 E0= -.69731523E+03 d E =-.246487E-02
trial-energy change: -0.002465 1 .order -0.002490 -0.003634 -0.001346
step: 0.4557(harm= 0.4557) dis= 0.00972 next Energy= -697.308869 (dE=-0.289E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697308226424E+03 0.21945E-03 -0.54691E-01113910 0.177E+00 0.164E-01
RMM: 2 -0.697308872107E+03 -0.64568E-03 -0.93345E-03113880 0.221E-01 0.962E-02
RMM: 3 -0.697308910243E+03 -0.38136E-04 -0.11282E-03113889 0.820E-02 0.493E-02
RMM: 4 -0.697308923987E+03 -0.13744E-04 -0.28153E-04114816 0.370E-02 0.145E-02
RMM: 5 -0.697308929297E+03 -0.53105E-05 -0.59659E-05 96743 0.160E-02
208 F= -.69730893E+03 E0= -.69731577E+03 d E =-.294676E-02
curvature: -4.11 expect dE=-0.476E-01 dE for cont linesearch -0.119E-05
trial: gam= 0.95134 g(F)= 0.116E-01 g(S)= 0.000E+00 ort = 0.257E-03 (trialstep = 0.321E+00)
search vector abs. value= 0.219E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697309033841E+03 -0.10985E-03 -0.19470E+00113880 0.334E+00 0.316E-01
RMM: 2 -0.697311418970E+03 -0.23851E-02 -0.33823E-02113880 0.420E-01 0.177E-01
RMM: 3 -0.697311610629E+03 -0.19166E-03 -0.43640E-03115653 0.157E-01 0.883E-02
RMM: 4 -0.697311658952E+03 -0.48323E-04 -0.91439E-04115279 0.681E-02 0.257E-02
RMM: 5 -0.697311674912E+03 -0.15960E-04 -0.18230E-04121461 0.290E-02 0.135E-02
RMM: 6 -0.697311677150E+03 -0.22375E-05 -0.31694E-05 83129 0.124E-02
209 F= -.69731168E+03 E0= -.69731850E+03 d E =-.274785E-02
trial-energy change: -0.002748 1 .order -0.002620 -0.003794 -0.001446
step: 0.4555(harm= 0.5182) dis= 0.01014 next Energy= -697.311991 (dE=-0.306E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697311649522E+03 0.25391E-04 -0.34471E-01115134 0.140E+00 0.133E-01
RMM: 2 -0.697312072995E+03 -0.42347E-03 -0.60124E-03113880 0.177E-01 0.744E-02
RMM: 3 -0.697312106887E+03 -0.33892E-04 -0.77852E-04115782 0.660E-02 0.373E-02
RMM: 4 -0.697312115269E+03 -0.83825E-05 -0.16179E-04115011 0.286E-02 0.109E-02
RMM: 5 -0.697312117907E+03 -0.26378E-05 -0.30736E-05 79125 0.121E-02
210 F= -.69731212E+03 E0= -.69731894E+03 d E =-.318861E-02
curvature: -4.31 expect dE=-0.437E-01 dE for cont linesearch -0.348E-04
trial: gam= 0.81460 g(F)= 0.101E-01 g(S)= 0.000E+00 ort = 0.133E-02 (trialstep = 0.348E+00)
search vector abs. value= 0.157E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697312858312E+03 -0.74304E-03 -0.15502E+00113880 0.299E+00 0.285E-01
RMM: 2 -0.697314719887E+03 -0.18616E-02 -0.26827E-02113880 0.374E-01 0.165E-01
RMM: 3 -0.697314847482E+03 -0.12760E-03 -0.33841E-03114239 0.140E-01 0.859E-02
RMM: 4 -0.697314890086E+03 -0.42604E-04 -0.83762E-04114752 0.638E-02 0.258E-02
RMM: 5 -0.697314905910E+03 -0.15824E-04 -0.18513E-04123235 0.280E-02 0.140E-02
RMM: 6 -0.697314907431E+03 -0.15211E-05 -0.29167E-05 81291 0.118E-02
211 F= -.69731491E+03 E0= -.69732172E+03 d E =-.278952E-02
trial-energy change: -0.002790 1 .order -0.002676 -0.003902 -0.001450
step: 0.4949(harm= 0.5532) dis= 0.00970 next Energy= -697.315223 (dE=-0.311E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697314969915E+03 -0.64004E-04 -0.27863E-01115254 0.127E+00 0.121E-01
RMM: 2 -0.697315305937E+03 -0.33602E-03 -0.48402E-03113880 0.159E-01 0.701E-02
RMM: 3 -0.697315328747E+03 -0.22810E-04 -0.61086E-04114277 0.595E-02 0.366E-02
RMM: 4 -0.697315336326E+03 -0.75793E-05 -0.15112E-04114295 0.271E-02 0.110E-02
RMM: 5 -0.697315338874E+03 -0.25474E-05 -0.31194E-05 79308 0.118E-02
212 F= -.69731534E+03 E0= -.69732215E+03 d E =-.322097E-02
curvature: -3.57 expect dE=-0.440E-01 dE for cont linesearch -0.226E-04
trial: gam= 1.30575 g(F)= 0.123E-01 g(S)= 0.000E+00 ort = 0.998E-03 (trialstep = 0.210E+00)
search vector abs. value= 0.283E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697316461952E+03 -0.11256E-02 -0.10125E+00113880 0.242E+00 0.231E-01
RMM: 2 -0.697317657140E+03 -0.11952E-02 -0.17120E-02113880 0.299E-01 0.131E-01
RMM: 3 -0.697317762811E+03 -0.10567E-03 -0.22166E-03115114 0.112E-01 0.680E-02
RMM: 4 -0.697317792451E+03 -0.29641E-04 -0.50581E-04115142 0.500E-02 0.204E-02
RMM: 5 -0.697317801645E+03 -0.91938E-05 -0.10596E-04116861 0.218E-02 0.105E-02
RMM: 6 -0.697317802656E+03 -0.10112E-05 -0.17973E-05 72254 0.942E-03
213 F= -.69731780E+03 E0= -.69732463E+03 d E =-.246378E-02
trial-energy change: -0.002464 1 .order -0.002378 -0.002859 -0.001898
step: 0.4113(harm= 0.6232) dis= 0.01093 next Energy= -697.318793 (dE=-0.345E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697317987870E+03 -0.18622E-03 -0.93875E-01113880 0.233E+00 0.223E-01
RMM: 2 -0.697319093982E+03 -0.11061E-02 -0.15875E-02113880 0.288E-01 0.126E-01
RMM: 3 -0.697319189730E+03 -0.95749E-04 -0.20460E-03115087 0.108E-01 0.656E-02
RMM: 4 -0.697319216773E+03 -0.27043E-04 -0.46825E-04115270 0.480E-02 0.198E-02
RMM: 5 -0.697319225130E+03 -0.83569E-05 -0.96741E-05114562 0.208E-02
214 F= -.69731923E+03 E0= -.69732607E+03 d E =-.388626E-02
curvature: -4.77 expect dE=-0.343E-01 dE for cont linesearch -0.268E-03
ZBRENT: increasing intervall
opt : 0.8148 next Energy= -697.318787 (dE=-0.345E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697314292365E+03 0.49244E-02 -0.37556E+00113880 0.466E+00 0.446E-01
RMM: 2 -0.697318716537E+03 -0.44242E-02 -0.63407E-02113880 0.575E-01 0.252E-01
RMM: 3 -0.697319104779E+03 -0.38824E-03 -0.82020E-03115100 0.216E-01 0.131E-01
RMM: 4 -0.697319214310E+03 -0.10953E-03 -0.18702E-03115121 0.961E-02 0.394E-02
RMM: 5 -0.697319248935E+03 -0.34625E-04 -0.39453E-04123711 0.420E-02 0.205E-02
RMM: 6 -0.697319252823E+03 -0.38882E-05 -0.65924E-05102472 0.178E-02
215 F= -.69731925E+03 E0= -.69732612E+03 d E =-.391395E-02
curvature: 7.81 expect dE= 0.226E+00 dE for cont linesearch 0.723E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5879 next Energy= -697.319577 (dE=-0.424E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697318143217E+03 0.11057E-02 -0.11853E+00113880 0.262E+00 0.251E-01
RMM: 2 -0.697319531560E+03 -0.13883E-02 -0.19949E-02113880 0.322E-01 0.142E-01
RMM: 3 -0.697319651167E+03 -0.11961E-03 -0.25535E-03115054 0.120E-01 0.735E-02
RMM: 4 -0.697319684662E+03 -0.33495E-04 -0.57819E-04114793 0.536E-02 0.219E-02
RMM: 5 -0.697319695910E+03 -0.11247E-04 -0.12413E-04119763 0.235E-02 0.114E-02
RMM: 6 -0.697319697315E+03 -0.14057E-05 -0.20620E-05 74083 0.101E-02
216 F= -.69731970E+03 E0= -.69732655E+03 d E =-.435844E-02
curvature: -3.80 expect dE=-0.514E-01 dE for cont linesearch -0.123E-04
trial: gam= 1.18891 g(F)= 0.135E-01 g(S)= 0.000E+00 ort = 0.956E-03 (trialstep = 0.194E+00)
search vector abs. value= 0.416E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697320100793E+03 -0.40488E-03 -0.13174E+00113880 0.276E+00 0.267E-01
RMM: 2 -0.697321686691E+03 -0.15859E-02 -0.22679E-02113880 0.343E-01 0.147E-01
RMM: 3 -0.697321843920E+03 -0.15723E-03 -0.29939E-03115794 0.128E-01 0.764E-02
RMM: 4 -0.697321878268E+03 -0.34348E-04 -0.62088E-04114925 0.560E-02 0.225E-02
RMM: 5 -0.697321889666E+03 -0.11398E-04 -0.12955E-04119595 0.244E-02 0.112E-02
RMM: 6 -0.697321891129E+03 -0.14631E-05 -0.23048E-05 76702 0.105E-02
217 F= -.69732189E+03 E0= -.69732876E+03 d E =-.219381E-02
trial-energy change: -0.002194 1 .order -0.002190 -0.002845 -0.001534
step: 0.4211(harm= 0.4211) dis= 0.01333 next Energy= -697.322784 (dE=-0.309E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697320514073E+03 0.13756E-02 -0.18037E+00113880 0.323E+00 0.312E-01
RMM: 2 -0.697322694854E+03 -0.21808E-02 -0.31195E-02113880 0.402E-01 0.172E-01
RMM: 3 -0.697322912858E+03 -0.21800E-03 -0.41452E-03115883 0.151E-01 0.896E-02
RMM: 4 -0.697322960174E+03 -0.47316E-04 -0.85665E-04114973 0.657E-02 0.265E-02
RMM: 5 -0.697322976016E+03 -0.15842E-04 -0.18021E-04122420 0.286E-02 0.133E-02
RMM: 6 -0.697322977955E+03 -0.19398E-05 -0.31063E-05 81859 0.120E-02
218 F= -.69732298E+03 E0= -.69732987E+03 d E =-.328064E-02
curvature: -5.98 expect dE=-0.679E-01 dE for cont linesearch -0.112E-04
trial: gam= 0.70383 g(F)= 0.114E-01 g(S)= 0.000E+00 ort = 0.881E-03 (trialstep = 0.239E+00)
search vector abs. value= 0.219E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697323861711E+03 -0.88570E-03 -0.10396E+00113886 0.246E+00 0.236E-01
RMM: 2 -0.697325081035E+03 -0.12193E-02 -0.17856E-02113880 0.305E-01 0.136E-01
RMM: 3 -0.697325174233E+03 -0.93197E-04 -0.22597E-03114001 0.115E-01 0.730E-02
RMM: 4 -0.697325203340E+03 -0.29107E-04 -0.57561E-04115046 0.525E-02 0.220E-02
RMM: 5 -0.697325214600E+03 -0.11260E-04 -0.12790E-04119521 0.232E-02 0.114E-02
RMM: 6 -0.697325215603E+03 -0.10034E-05 -0.19733E-05 73293 0.983E-03
219 F= -.69732522E+03 E0= -.69733212E+03 d E =-.223765E-02
trial-energy change: -0.002238 1 .order -0.002162 -0.002867 -0.001457
step: 0.4002(harm= 0.4869) dis= 0.00857 next Energy= -697.325727 (dE=-0.275E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697325318850E+03 -0.10425E-03 -0.46825E-01114510 0.165E+00 0.159E-01
RMM: 2 -0.697325869756E+03 -0.55091E-03 -0.80535E-03113880 0.205E-01 0.916E-02
RMM: 3 -0.697325911882E+03 -0.42127E-04 -0.10198E-03114033 0.770E-02 0.491E-02
RMM: 4 -0.697325925027E+03 -0.13144E-04 -0.25933E-04115071 0.352E-02 0.148E-02
RMM: 5 -0.697325929928E+03 -0.49011E-05 -0.56286E-05 95383 0.155E-02
220 F= -.69732593E+03 E0= -.69733284E+03 d E =-.295197E-02
curvature: -3.91 expect dE=-0.384E-01 dE for cont linesearch -0.653E-04
trial: gam= 0.75529 g(F)= 0.984E-02 g(S)= 0.000E+00 ort = 0.191E-02 (trialstep = 0.272E+00)
search vector abs. value= 0.138E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697327221676E+03 -0.12966E-02 -0.92769E-01113916 0.232E+00 0.220E-01
RMM: 2 -0.697328354926E+03 -0.11333E-02 -0.16040E-02113880 0.290E-01 0.122E-01
RMM: 3 -0.697328463001E+03 -0.10807E-03 -0.21559E-03115944 0.109E-01 0.632E-02
RMM: 4 -0.697328486420E+03 -0.23420E-04 -0.44418E-04115637 0.475E-02 0.188E-02
RMM: 5 -0.697328494242E+03 -0.78212E-05 -0.88122E-05112595 0.204E-02
221 F= -.69732849E+03 E0= -.69733542E+03 d E =-.256431E-02
trial-energy change: -0.002564 1 .order -0.002430 -0.003066 -0.001795
step: 0.4575(harm= 0.6552) dis= 0.00673 next Energy= -697.329151 (dE=-0.322E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697328929275E+03 -0.44285E-03 -0.43457E-01114300 0.159E+00 0.151E-01
RMM: 2 -0.697329463929E+03 -0.53465E-03 -0.75473E-03113880 0.199E-01 0.840E-02
RMM: 3 -0.697329516421E+03 -0.52492E-04 -0.10247E-03116051 0.752E-02 0.434E-02
RMM: 4 -0.697329527723E+03 -0.11302E-04 -0.20920E-04115469 0.327E-02 0.129E-02
RMM: 5 -0.697329531402E+03 -0.36783E-05 -0.41431E-05 87217 0.141E-02
222 F= -.69732953E+03 E0= -.69733646E+03 d E =-.360147E-02
curvature: -2.93 expect dE=-0.261E-01 dE for cont linesearch -0.274E-03
ZBRENT: increasing intervall
opt : 0.8291 next Energy= -697.329743 (dE=-0.381E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697327464924E+03 0.20628E-02 -0.17362E+00113880 0.317E+00 0.301E-01
RMM: 2 -0.697329585339E+03 -0.21204E-02 -0.30028E-02113880 0.396E-01 0.167E-01
RMM: 3 -0.697329787145E+03 -0.20181E-03 -0.40334E-03115966 0.149E-01 0.866E-02
RMM: 4 -0.697329830211E+03 -0.43066E-04 -0.82786E-04115618 0.648E-02 0.259E-02
RMM: 5 -0.697329845006E+03 -0.14795E-04 -0.16658E-04120525 0.278E-02 0.123E-02
RMM: 6 -0.697329847167E+03 -0.21606E-05 -0.30366E-05 81853 0.120E-02
223 F= -.69732985E+03 E0= -.69733678E+03 d E =-.391724E-02
curvature: -2.26 expect dE=-0.728E-01 dE for cont linesearch -0.110E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6736 next Energy= -697.330048 (dE=-0.412E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697329591177E+03 0.25383E-03 -0.30356E-01114348 0.133E+00 0.126E-01
RMM: 2 -0.697329959219E+03 -0.36804E-03 -0.52145E-03113880 0.165E-01 0.700E-02
RMM: 3 -0.697329992855E+03 -0.33637E-04 -0.68973E-04115859 0.619E-02 0.361E-02
RMM: 4 -0.697329999649E+03 -0.67932E-05 -0.14041E-04114352 0.268E-02 0.107E-02
RMM: 5 -0.697330002090E+03 -0.24416E-05 -0.27957E-05 77221 0.116E-02
224 F= -.69733000E+03 E0= -.69733693E+03 d E =-.407216E-02
curvature: -4.14 expect dE=-0.820E-01 dE for cont linesearch -0.131E-04
trial: gam= 2.30691 g(F)= 0.198E-01 g(S)= 0.000E+00 ort = 0.661E-03 (trialstep = 0.641E-01)
search vector abs. value= 0.755E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697330900861E+03 -0.90121E-03 -0.27473E-01114441 0.126E+00 0.119E-01
RMM: 2 -0.697331210345E+03 -0.30948E-03 -0.44828E-03113880 0.153E-01 0.666E-02
RMM: 3 -0.697331237145E+03 -0.26800E-04 -0.57431E-04114749 0.573E-02 0.347E-02
RMM: 4 -0.697331244295E+03 -0.71505E-05 -0.13314E-04114575 0.254E-02 0.103E-02
RMM: 5 -0.697331246607E+03 -0.23119E-05 -0.25867E-05 76358 0.110E-02
225 F= -.69733125E+03 E0= -.69733819E+03 d E =-.124452E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001245 1 .order -0.001241 -0.001367 -0.001115
step: 0.2566(harm= 0.3482) dis= 0.00819 next Energy= -697.333711 (dE=-0.371E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697330878209E+03 0.36609E-03 -0.24784E+00113880 0.378E+00 0.356E-01
RMM: 2 -0.697333706251E+03 -0.28280E-02 -0.40720E-02113880 0.462E-01 0.201E-01
RMM: 3 -0.697333965191E+03 -0.25894E-03 -0.53298E-03114859 0.174E-01 0.105E-01
RMM: 4 -0.697334034508E+03 -0.69317E-04 -0.12386E-03115377 0.776E-02 0.312E-02
RMM: 5 -0.697334057676E+03 -0.23168E-04 -0.25772E-04123230 0.338E-02 0.161E-02
RMM: 6 -0.697334060333E+03 -0.26572E-05 -0.42561E-05 90886 0.143E-02
226 F= -.69733406E+03 E0= -.69734105E+03 d E =-.405824E-02
curvature: -5.53 expect dE=-0.717E-01 dE for cont linesearch -0.780E-03
ZBRENT: increasing intervall
opt : 0.6415 next Energy= -697.335314 (dE=-0.531E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697323056238E+03 0.11001E-01 -0.99118E+00113880 0.756E+00 0.713E-01
RMM: 2 -0.697334356138E+03 -0.11300E-01 -0.16292E-01113880 0.924E-01 0.401E-01
RMM: 3 -0.697335371971E+03 -0.10158E-02 -0.21223E-02114873 0.348E-01 0.210E-01
RMM: 4 -0.697335638979E+03 -0.26701E-03 -0.49161E-03115273 0.155E-01 0.630E-02
RMM: 5 -0.697335731409E+03 -0.92431E-04 -0.10233E-03123316 0.674E-02 0.322E-02
RMM: 6 -0.697335742520E+03 -0.11111E-04 -0.17342E-04115345 0.287E-02 0.119E-02
RMM: 7 -0.697335745799E+03 -0.32786E-05 -0.36190E-05 85992 0.125E-02
227 F= -.69733575E+03 E0= -.69734283E+03 d E =-.574371E-02
curvature: -8.89 expect dE=-0.197E+00 dE for cont linesearch -0.111E-03
trial: gam= 0.87735 g(F)= 0.222E-01 g(S)= 0.000E+00 ort =-0.307E-02 (trialstep = 0.180E+00)
search vector abs. value= 0.598E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697336503631E+03 -0.76111E-03 -0.16602E+00113886 0.309E+00 0.290E-01
RMM: 2 -0.697338326832E+03 -0.18232E-02 -0.26882E-02113880 0.377E-01 0.168E-01
RMM: 3 -0.697338458103E+03 -0.13127E-03 -0.34832E-03114144 0.142E-01 0.872E-02
RMM: 4 -0.697338505072E+03 -0.46969E-04 -0.89277E-04115311 0.651E-02 0.259E-02
RMM: 5 -0.697338521022E+03 -0.15949E-04 -0.18652E-04122416 0.284E-02 0.140E-02
RMM: 6 -0.697338522861E+03 -0.18395E-05 -0.31220E-05 82780 0.123E-02
228 F= -.69733852E+03 E0= -.69734566E+03 d E =-.277706E-02
trial-energy change: -0.002777 1 .order -0.002684 -0.003501 -0.001867
step: 0.3088(harm= 0.3847) dis= 0.00769 next Energy= -697.339229 (dE=-0.348E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697338468566E+03 0.52456E-04 -0.85918E-01114270 0.222E+00 0.209E-01
RMM: 2 -0.697339413822E+03 -0.94526E-03 -0.13944E-02113880 0.271E-01 0.121E-01
RMM: 3 -0.697339482427E+03 -0.68605E-04 -0.18109E-03114187 0.102E-01 0.628E-02
RMM: 4 -0.697339506731E+03 -0.24304E-04 -0.46274E-04115368 0.468E-02 0.187E-02
RMM: 5 -0.697339514860E+03 -0.81298E-05 -0.95924E-05113956 0.203E-02
229 F= -.69733951E+03 E0= -.69734669E+03 d E =-.376906E-02
curvature: -5.09 expect dE=-0.732E-01 dE for cont linesearch -0.928E-04
ZBRENT: extrapolating
opt : 0.3689 next Energy= -697.339614 (dE=-0.387E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697339452634E+03 0.54096E-04 -0.18671E-01119724 0.103E+00 0.972E-02
RMM: 2 -0.697339660623E+03 -0.20799E-03 -0.30470E-03113880 0.127E-01 0.566E-02
RMM: 3 -0.697339677492E+03 -0.16869E-04 -0.40603E-04114290 0.485E-02 0.293E-02
RMM: 4 -0.697339683265E+03 -0.57728E-05 -0.10270E-04113600 0.222E-02 0.866E-03
RMM: 5 -0.697339684878E+03 -0.16133E-05 -0.19788E-05 73521 0.970E-03
230 F= -.69733968E+03 E0= -.69734688E+03 d E =-.393908E-02
curvature: -5.45 expect dE=-0.979E-01 dE for cont linesearch -0.269E-05
trial: gam= 0.60744 g(F)= 0.180E-01 g(S)= 0.000E+00 ort = 0.544E-03 (trialstep = 0.217E+00)
search vector abs. value= 0.239E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697341657057E+03 -0.19738E-02 -0.10024E+00113958 0.239E+00 0.226E-01
RMM: 2 -0.697342792515E+03 -0.11355E-02 -0.16490E-02113880 0.295E-01 0.128E-01
RMM: 3 -0.697342875775E+03 -0.83259E-04 -0.23016E-03115664 0.112E-01 0.620E-02
RMM: 4 -0.697342901342E+03 -0.25567E-04 -0.49334E-04116390 0.491E-02 0.195E-02
RMM: 5 -0.697342908251E+03 -0.69092E-05 -0.89279E-05112812 0.207E-02
231 F= -.69734291E+03 E0= -.69735017E+03 d E =-.322337E-02
trial-energy change: -0.003223 1 .order -0.003109 -0.003981 -0.002238
step: 0.3825(harm= 0.4967) dis= 0.00628 next Energy= -697.343807 (dE=-0.412E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697343509735E+03 -0.60839E-03 -0.57786E-01114012 0.181E+00 0.171E-01
RMM: 2 -0.697344168420E+03 -0.65868E-03 -0.95542E-03113880 0.224E-01 0.974E-02
RMM: 3 -0.697344217987E+03 -0.49568E-04 -0.13444E-03115685 0.858E-02 0.473E-02
RMM: 4 -0.697344233180E+03 -0.15192E-04 -0.28741E-04116252 0.376E-02 0.149E-02
RMM: 5 -0.697344237162E+03 -0.39827E-05 -0.51846E-05 94249 0.159E-02
232 F= -.69734424E+03 E0= -.69735155E+03 d E =-.455228E-02
curvature: -2.70 expect dE=-0.351E-01 dE for cont linesearch -0.232E-03
ZBRENT: increasing intervall
opt : 0.7126 next Energy= -697.343830 (dE=-0.415E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697341081087E+03 0.31521E-02 -0.23091E+00113880 0.363E+00 0.343E-01
RMM: 2 -0.697343698364E+03 -0.26173E-02 -0.38018E-02113880 0.447E-01 0.194E-01
RMM: 3 -0.697343890977E+03 -0.19261E-03 -0.52966E-03115626 0.170E-01 0.944E-02
RMM: 4 -0.697343950122E+03 -0.59145E-04 -0.11349E-03116259 0.746E-02 0.296E-02
RMM: 5 -0.697343966396E+03 -0.16275E-04 -0.20893E-04120262 0.315E-02 0.146E-02
RMM: 6 -0.697343969563E+03 -0.31667E-05 -0.41581E-05 88394 0.139E-02
233 F= -.69734397E+03 E0= -.69735138E+03 d E =-.428469E-02
curvature: 4.75 expect dE= 0.226E+00 dE for cont linesearch 0.973E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5122 next Energy= -697.344531 (dE=-0.485E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697343540981E+03 0.42542E-03 -0.85026E-01113892 0.220E+00 0.208E-01
RMM: 2 -0.697344501299E+03 -0.96032E-03 -0.13933E-02113880 0.271E-01 0.118E-01
RMM: 3 -0.697344570646E+03 -0.69347E-04 -0.19151E-03115556 0.103E-01 0.570E-02
RMM: 4 -0.697344591832E+03 -0.21186E-04 -0.40761E-04115738 0.449E-02 0.176E-02
RMM: 5 -0.697344597899E+03 -0.60675E-05 -0.76542E-05106831 0.190E-02
234 F= -.69734460E+03 E0= -.69735194E+03 d E =-.491302E-02
curvature: -1.43 expect dE=-0.318E-01 dE for cont linesearch -0.768E-05
trial: gam= 1.33524 g(F)= 0.222E-01 g(S)= 0.000E+00 ort = 0.113E-02 (trialstep = 0.146E+00)
search vector abs. value= 0.452E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697346667979E+03 -0.20761E-02 -0.79835E-01113892 0.213E+00 0.198E-01
RMM: 2 -0.697347461730E+03 -0.79375E-03 -0.12016E-02113880 0.253E-01 0.116E-01
RMM: 3 -0.697347504356E+03 -0.42627E-04 -0.15913E-03113928 0.962E-02 0.573E-02
RMM: 4 -0.697347526426E+03 -0.22070E-04 -0.41369E-04115780 0.439E-02 0.179E-02
RMM: 5 -0.697347533041E+03 -0.66153E-05 -0.81688E-05107723 0.188E-02
235 F= -.69734753E+03 E0= -.69735490E+03 d E =-.293514E-02
trial-energy change: -0.002935 1 .order -0.002940 -0.003476 -0.002405
step: 0.4749(harm= 0.4749) dis= 0.00925 next Energy= -697.350237 (dE=-0.564E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697346715376E+03 0.81105E-03 -0.40313E+00113880 0.479E+00 0.445E-01
RMM: 2 -0.697350759263E+03 -0.40439E-02 -0.61029E-02113880 0.571E-01 0.262E-01
RMM: 3 -0.697350994169E+03 -0.23491E-03 -0.82140E-03113960 0.219E-01 0.129E-01
RMM: 4 -0.697351115472E+03 -0.12130E-03 -0.21419E-03115979 0.998E-02 0.405E-02
RMM: 5 -0.697351150245E+03 -0.34773E-04 -0.42427E-04122249 0.431E-02 0.224E-02
RMM: 6 -0.697351154857E+03 -0.46124E-05 -0.72873E-05104794 0.186E-02
236 F= -.69735115E+03 E0= -.69735855E+03 d E =-.655696E-02
curvature: -4.52 expect dE=-0.694E-01 dE for cont linesearch -0.157E-03
ZBRENT: extrapolating
opt : 0.5794 next Energy= -697.351362 (dE=-0.676E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697350992201E+03 0.15804E-03 -0.40792E-01115890 0.152E+00 0.141E-01
RMM: 2 -0.697351403968E+03 -0.41177E-03 -0.62091E-03113880 0.182E-01 0.836E-02
RMM: 3 -0.697351427604E+03 -0.23636E-04 -0.83857E-04113979 0.698E-02 0.412E-02
RMM: 4 -0.697351439925E+03 -0.12321E-04 -0.21996E-04115940 0.319E-02 0.130E-02
RMM: 5 -0.697351443153E+03 -0.32285E-05 -0.41428E-05 86742 0.137E-02
237 F= -.69735144E+03 E0= -.69735885E+03 d E =-.684525E-02
curvature: -5.96 expect dE=-0.128E+00 dE for cont linesearch -0.732E-07
trial: gam= 0.93884 g(F)= 0.215E-01 g(S)= 0.000E+00 ort = 0.745E-04 (trialstep = 0.233E+00)
search vector abs. value= 0.420E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697353440957E+03 -0.20010E-02 -0.19227E+00113880 0.331E+00 0.309E-01
RMM: 2 -0.697355441144E+03 -0.20002E-02 -0.29684E-02113880 0.399E-01 0.179E-01
RMM: 3 -0.697355575200E+03 -0.13406E-03 -0.40751E-03114869 0.153E-01 0.863E-02
RMM: 4 -0.697355631093E+03 -0.55893E-04 -0.96912E-04116608 0.680E-02 0.269E-02
RMM: 5 -0.697355645868E+03 -0.14775E-04 -0.17697E-04120356 0.288E-02 0.140E-02
RMM: 6 -0.697355648528E+03 -0.26598E-05 -0.33305E-05 84440 0.126E-02
238 F= -.69735565E+03 E0= -.69736305E+03 d E =-.420537E-02
trial-energy change: -0.004205 1 .order -0.004072 -0.005032 -0.003112
step: 0.4433(harm= 0.6106) dis= 0.00859 next Energy= -697.357152 (dE=-0.571E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697355945336E+03 -0.29947E-03 -0.15672E+00113886 0.299E+00 0.279E-01
RMM: 2 -0.697357576106E+03 -0.16308E-02 -0.24207E-02113880 0.360E-01 0.162E-01
RMM: 3 -0.697357683856E+03 -0.10775E-03 -0.33156E-03114869 0.138E-01 0.781E-02
RMM: 4 -0.697357729015E+03 -0.45159E-04 -0.78918E-04116658 0.613E-02 0.244E-02
RMM: 5 -0.697357740982E+03 -0.11966E-04 -0.14327E-04119905 0.259E-02 0.127E-02
RMM: 6 -0.697357743140E+03 -0.21584E-05 -0.26941E-05 79713 0.113E-02
239 F= -.69735774E+03 E0= -.69736514E+03 d E =-.629999E-02
curvature: -4.77 expect dE=-0.780E-01 dE for cont linesearch -0.366E-03
ZBRENT: increasing intervall
opt : 0.8641 next Energy= -697.356899 (dE=-0.546E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697349878788E+03 0.78622E-02 -0.62663E+00113880 0.597E+00 0.560E-01
RMM: 2 -0.697356402708E+03 -0.65239E-02 -0.96805E-02113880 0.720E-01 0.323E-01
RMM: 3 -0.697356839867E+03 -0.43716E-03 -0.13251E-02114859 0.275E-01 0.157E-01
RMM: 4 -0.697357018185E+03 -0.17832E-03 -0.31443E-03116605 0.122E-01 0.493E-02
RMM: 5 -0.697357066125E+03 -0.47940E-04 -0.57356E-04121651 0.517E-02 0.256E-02
RMM: 6 -0.697357074589E+03 -0.84640E-05 -0.10819E-04109274 0.226E-02 0.732E-03
RMM: 7 -0.697357076572E+03 -0.19835E-05 -0.23385E-05 78286 0.101E-02
240 F= -.69735708E+03 E0= -.69736447E+03 d E =-.563342E-02
curvature: 11.01 expect dE= 0.680E+00 dE for cont linesearch 0.243E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5993 next Energy= -697.358186 (dE=-0.674E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697355395033E+03 0.16796E-02 -0.24805E+00113880 0.376E+00 0.351E-01
RMM: 2 -0.697357979792E+03 -0.25848E-02 -0.38236E-02113880 0.452E-01 0.203E-01
RMM: 3 -0.697358150672E+03 -0.17088E-03 -0.52012E-03114816 0.173E-01 0.979E-02
RMM: 4 -0.697358220823E+03 -0.70151E-04 -0.12336E-03116441 0.768E-02 0.303E-02
RMM: 5 -0.697358239476E+03 -0.18653E-04 -0.22795E-04121294 0.325E-02 0.159E-02
RMM: 6 -0.697358242474E+03 -0.29983E-05 -0.41690E-05 88443 0.141E-02
241 F= -.69735824E+03 E0= -.69736564E+03 d E =-.679932E-02
curvature: -2.00 expect dE=-0.551E-01 dE for cont linesearch -0.339E-05
trial: gam= 1.29903 g(F)= 0.275E-01 g(S)= 0.000E+00 ort = 0.844E-03 (trialstep = 0.174E+00)
search vector abs. value= 0.738E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697360011077E+03 -0.17716E-02 -0.18756E+00113880 0.328E+00 0.306E-01
RMM: 2 -0.697362005016E+03 -0.19939E-02 -0.29295E-02113880 0.396E-01 0.178E-01
RMM: 3 -0.697362133715E+03 -0.12870E-03 -0.39442E-03114633 0.151E-01 0.872E-02
RMM: 4 -0.697362182476E+03 -0.48761E-04 -0.93171E-04115844 0.671E-02 0.273E-02
RMM: 5 -0.697362198022E+03 -0.15546E-04 -0.18398E-04121608 0.289E-02 0.145E-02
RMM: 6 -0.697362200304E+03 -0.22816E-05 -0.31969E-05 83754 0.125E-02
242 F= -.69736220E+03 E0= -.69736967E+03 d E =-.395783E-02
trial-energy change: -0.003958 1 .order -0.003947 -0.004984 -0.002910
step: 0.4185(harm= 0.4185) dis= 0.01071 next Energy= -697.364230 (dE=-0.599E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697360235801E+03 0.19622E-02 -0.36933E+00113880 0.460E+00 0.429E-01
RMM: 2 -0.697364187510E+03 -0.39517E-02 -0.57986E-02113880 0.557E-01 0.250E-01
RMM: 3 -0.697364443814E+03 -0.25630E-03 -0.78361E-03114684 0.212E-01 0.123E-01
RMM: 4 -0.697364541134E+03 -0.97319E-04 -0.18551E-03116048 0.946E-02 0.386E-02
RMM: 5 -0.697364571883E+03 -0.30749E-04 -0.36457E-04122662 0.406E-02 0.204E-02
RMM: 6 -0.697364576299E+03 -0.44164E-05 -0.62494E-05100719 0.174E-02
243 F= -.69736458E+03 E0= -.69737214E+03 d E =-.633382E-02
curvature: -5.40 expect dE=-0.115E+00 dE for cont linesearch -0.156E-04
trial: gam= 0.69618 g(F)= 0.213E-01 g(S)= 0.000E+00 ort = 0.146E-02 (trialstep = 0.223E+00)
search vector abs. value= 0.381E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697367124651E+03 -0.25528E-02 -0.15399E+00113904 0.297E+00 0.278E-01
RMM: 2 -0.697368686303E+03 -0.15617E-02 -0.23730E-02113880 0.357E-01 0.164E-01
RMM: 3 -0.697368781504E+03 -0.95201E-04 -0.32156E-03114241 0.137E-01 0.805E-02
RMM: 4 -0.697368824805E+03 -0.43301E-04 -0.81536E-04116564 0.619E-02 0.247E-02
RMM: 5 -0.697368837566E+03 -0.12760E-04 -0.15393E-04121054 0.264E-02 0.134E-02
RMM: 6 -0.697368839531E+03 -0.19654E-05 -0.27404E-05 80268 0.115E-02
244 F= -.69736884E+03 E0= -.69737642E+03 d E =-.426323E-02
trial-energy change: -0.004263 1 .order -0.004148 -0.004977 -0.003319
step: 0.4623(harm= 0.6694) dis= 0.00823 next Energy= -697.370762 (dE=-0.619E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697369555403E+03 -0.71784E-03 -0.17714E+00113880 0.319E+00 0.299E-01
RMM: 2 -0.697371348338E+03 -0.17929E-02 -0.27243E-02113880 0.382E-01 0.176E-01
RMM: 3 -0.697371458101E+03 -0.10976E-03 -0.36935E-03114258 0.146E-01 0.862E-02
RMM: 4 -0.697371507890E+03 -0.49788E-04 -0.93432E-04116529 0.663E-02 0.265E-02
RMM: 5 -0.697371522555E+03 -0.14666E-04 -0.17672E-04121442 0.283E-02 0.144E-02
RMM: 6 -0.697371524790E+03 -0.22343E-05 -0.31240E-05 82927 0.123E-02
245 F= -.69737152E+03 E0= -.69737911E+03 d E =-.694849E-02
curvature: -4.49 expect dE=-0.823E-01 dE for cont linesearch -0.529E-03
ZBRENT: increasing intervall
opt : 0.9408 next Energy= -697.370824 (dE=-0.625E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697363116498E+03 0.84061E-02 -0.70825E+00113880 0.637E+00 0.598E-01
RMM: 2 -0.697370293345E+03 -0.71768E-02 -0.10898E-01113880 0.764E-01 0.352E-01
RMM: 3 -0.697370736697E+03 -0.44335E-03 -0.14756E-02114257 0.293E-01 0.173E-01
RMM: 4 -0.697370933130E+03 -0.19643E-03 -0.37256E-03116484 0.133E-01 0.537E-02
RMM: 5 -0.697370991913E+03 -0.58783E-04 -0.70593E-04122179 0.566E-02 0.290E-02
RMM: 6 -0.697371000825E+03 -0.89116E-05 -0.12559E-04110113 0.246E-02 0.859E-03
RMM: 7 -0.697371003323E+03 -0.24983E-05 -0.28106E-05 80739 0.110E-02
246 F= -.69737100E+03 E0= -.69737862E+03 d E =-.642702E-02
curvature: 5.94 expect dE= 0.474E+00 dE for cont linesearch 0.141E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6603 next Energy= -697.372189 (dE=-0.761E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697369560054E+03 0.14408E-02 -0.24321E+00113880 0.373E+00 0.350E-01
RMM: 2 -0.697372011971E+03 -0.24519E-02 -0.37190E-02113880 0.447E-01 0.206E-01
RMM: 3 -0.697372161688E+03 -0.14972E-03 -0.50173E-03114213 0.171E-01 0.101E-01
RMM: 4 -0.697372229056E+03 -0.67368E-04 -0.12673E-03116349 0.773E-02 0.306E-02
RMM: 5 -0.697372248947E+03 -0.19890E-04 -0.24241E-04122102 0.330E-02 0.167E-02
RMM: 6 -0.697372251730E+03 -0.27834E-05 -0.41982E-05 89316 0.143E-02
247 F= -.69737225E+03 E0= -.69737985E+03 d E =-.767543E-02
curvature: -2.81 expect dE=-0.100E+00 dE for cont linesearch -0.465E-05
trial: gam= 1.80564 g(F)= 0.358E-01 g(S)= 0.000E+00 ort = 0.795E-03 (trialstep = 0.924E-01)
search vector abs. value= 0.128E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697374317642E+03 -0.20687E-02 -0.88787E-01114048 0.225E+00 0.211E-01
RMM: 2 -0.697375203953E+03 -0.88631E-03 -0.13370E-02113880 0.268E-01 0.122E-01
RMM: 3 -0.697375267723E+03 -0.63771E-04 -0.18697E-03115075 0.103E-01 0.578E-02
RMM: 4 -0.697375291986E+03 -0.24263E-04 -0.42645E-04116280 0.454E-02 0.178E-02
RMM: 5 -0.697375298479E+03 -0.64933E-05 -0.79137E-05108156 0.194E-02
248 F= -.69737530E+03 E0= -.69738290E+03 d E =-.304675E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003047 1 .order -0.003024 -0.003441 -0.002607
step: 0.3694(harm= 0.3810) dis= 0.01211 next Energy= -697.379348 (dE=-0.710E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697371776629E+03 0.35154E-02 -0.80012E+00113880 0.676E+00 0.634E-01
RMM: 2 -0.697379859498E+03 -0.80829E-02 -0.12158E-01113880 0.807E-01 0.367E-01
RMM: 3 -0.697380460949E+03 -0.60145E-03 -0.17145E-02115156 0.311E-01 0.176E-01
RMM: 4 -0.697380683068E+03 -0.22212E-03 -0.38992E-03116392 0.137E-01 0.547E-02
RMM: 5 -0.697380743669E+03 -0.60601E-04 -0.73745E-04122288 0.588E-02 0.290E-02
RMM: 6 -0.697380753662E+03 -0.99929E-05 -0.13613E-04109388 0.254E-02 0.954E-03
RMM: 7 -0.697380756367E+03 -0.27054E-05 -0.29927E-05 82373 0.115E-02
249 F= -.69738076E+03 E0= -.69738834E+03 d E =-.850464E-02
curvature: -6.54 expect dE=-0.128E+00 dE for cont linesearch -0.393E-03
ZBRENT: extrapolating
opt : 0.4945 next Energy= -697.381305 (dE=-0.905E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697379569588E+03 0.11841E-02 -0.16310E+00113892 0.305E+00 0.286E-01
RMM: 2 -0.697381214053E+03 -0.16445E-02 -0.24760E-02113880 0.364E-01 0.165E-01
RMM: 3 -0.697381334493E+03 -0.12044E-03 -0.34889E-03115155 0.140E-01 0.787E-02
RMM: 4 -0.697381380051E+03 -0.45558E-04 -0.79582E-04116416 0.620E-02 0.244E-02
RMM: 5 -0.697381392303E+03 -0.12252E-04 -0.14914E-04120205 0.265E-02 0.129E-02
RMM: 6 -0.697381394398E+03 -0.20957E-05 -0.27957E-05 80434 0.115E-02
250 F= -.69738139E+03 E0= -.69738898E+03 d E =-.914267E-02
curvature: -9.13 expect dE=-0.264E+00 dE for cont linesearch -0.213E-07
trial: gam= 0.72764 g(F)= 0.289E-01 g(S)= 0.000E+00 ort =-0.547E-04 (trialstep = 0.173E+00)
search vector abs. value= 0.707E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697383811270E+03 -0.24190E-02 -0.16593E+00113886 0.309E+00 0.292E-01
RMM: 2 -0.697385491407E+03 -0.16801E-02 -0.25397E-02113880 0.371E-01 0.171E-01
RMM: 3 -0.697385600374E+03 -0.10897E-03 -0.34672E-03114285 0.142E-01 0.837E-02
RMM: 4 -0.697385649212E+03 -0.48838E-04 -0.87661E-04116793 0.641E-02 0.261E-02
RMM: 5 -0.697385662711E+03 -0.13499E-04 -0.16401E-04121561 0.273E-02 0.138E-02
RMM: 6 -0.697385664737E+03 -0.20260E-05 -0.28912E-05 80875 0.117E-02
251 F= -.69738566E+03 E0= -.69739329E+03 d E =-.427034E-02
trial-energy change: -0.004270 1 .order -0.004169 -0.004989 -0.003350
step: 0.3699(harm= 0.5258) dis= 0.00919 next Energy= -697.387725 (dE=-0.633E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697386092557E+03 -0.42985E-03 -0.21598E+00113880 0.352E+00 0.333E-01
RMM: 2 -0.697388276755E+03 -0.21842E-02 -0.33019E-02113880 0.423E-01 0.195E-01
RMM: 3 -0.697388417994E+03 -0.14124E-03 -0.45090E-03114305 0.162E-01 0.954E-02
RMM: 4 -0.697388481512E+03 -0.63518E-04 -0.11386E-03116787 0.731E-02 0.298E-02
RMM: 5 -0.697388499050E+03 -0.17537E-04 -0.21298E-04121912 0.312E-02 0.158E-02
RMM: 6 -0.697388501677E+03 -0.26277E-05 -0.37501E-05 86916 0.133E-02
252 F= -.69738850E+03 E0= -.69739618E+03 d E =-.710728E-02
curvature: -5.18 expect dE=-0.953E-01 dE for cont linesearch -0.494E-03
ZBRENT: increasing intervall
opt : 0.7642 next Energy= -697.387334 (dE=-0.594E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697378032797E+03 0.10466E-01 -0.86382E+00113880 0.704E+00 0.667E-01
RMM: 2 -0.697386761378E+03 -0.87286E-02 -0.13193E-01113880 0.845E-01 0.391E-01
RMM: 3 -0.697387321003E+03 -0.55962E-03 -0.17977E-02114297 0.324E-01 0.191E-01
RMM: 4 -0.697387572427E+03 -0.25142E-03 -0.45390E-03116751 0.146E-01 0.599E-02
RMM: 5 -0.697387642589E+03 -0.70163E-04 -0.84943E-04122164 0.623E-02 0.316E-02
RMM: 6 -0.697387653381E+03 -0.10792E-04 -0.15205E-04111966 0.267E-02 0.975E-03
RMM: 7 -0.697387656304E+03 -0.29231E-05 -0.32908E-05 83173 0.119E-02
253 F= -.69738766E+03 E0= -.69739543E+03 d E =-.626191E-02
curvature: 12.25 expect dE= 0.889E+00 dE for cont linesearch 0.326E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5175 next Energy= -697.389108 (dE=-0.771E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697385443563E+03 0.22098E-02 -0.33798E+00113880 0.440E+00 0.417E-01
RMM: 2 -0.697388849557E+03 -0.34060E-02 -0.51463E-02113880 0.528E-01 0.244E-01
RMM: 3 -0.697389068400E+03 -0.21884E-03 -0.70007E-03114274 0.202E-01 0.119E-01
RMM: 4 -0.697389166157E+03 -0.97757E-04 -0.17611E-03116649 0.911E-02 0.371E-02
RMM: 5 -0.697389193616E+03 -0.27459E-04 -0.33266E-04122181 0.389E-02 0.196E-02
RMM: 6 -0.697389197656E+03 -0.40393E-05 -0.58154E-05 99083 0.166E-02
254 F= -.69738920E+03 E0= -.69739691E+03 d E =-.780326E-02
curvature: -2.27 expect dE=-0.699E-01 dE for cont linesearch -0.640E-05
trial: gam= 1.02667 g(F)= 0.307E-01 g(S)= 0.000E+00 ort = 0.141E-02 (trialstep = 0.219E+00)
search vector abs. value= 0.779E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697391329685E+03 -0.21361E-02 -0.29863E+00113880 0.414E+00 0.398E-01
RMM: 2 -0.697394460867E+03 -0.31312E-02 -0.46828E-02113880 0.502E-01 0.228E-01
RMM: 3 -0.697394699650E+03 -0.23878E-03 -0.65064E-03115550 0.191E-01 0.113E-01
RMM: 4 -0.697394771994E+03 -0.72343E-04 -0.14202E-03115806 0.839E-02 0.343E-02
RMM: 5 -0.697394794968E+03 -0.22974E-04 -0.27914E-04122432 0.361E-02 0.174E-02
RMM: 6 -0.697394798521E+03 -0.35531E-05 -0.51202E-05 94562 0.155E-02
255 F= -.69739480E+03 E0= -.69740249E+03 d E =-.560087E-02
trial-energy change: -0.005601 1 .order -0.005596 -0.007059 -0.004133
step: 0.5295(harm= 0.5295) dis= 0.01488 next Energy= -697.397713 (dE=-0.852E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697391397123E+03 0.33978E-02 -0.59670E+00113880 0.585E+00 0.563E-01
RMM: 2 -0.697397690276E+03 -0.62932E-02 -0.94005E-02113880 0.711E-01 0.322E-01
RMM: 3 -0.697398175740E+03 -0.48546E-03 -0.13137E-02115629 0.271E-01 0.160E-01
RMM: 4 -0.697398320987E+03 -0.14525E-03 -0.28587E-03115868 0.119E-01 0.488E-02
RMM: 5 -0.697398367324E+03 -0.46338E-04 -0.56262E-04122936 0.513E-02 0.247E-02
RMM: 6 -0.697398374619E+03 -0.72945E-05 -0.10394E-04108176 0.219E-02 0.854E-03
RMM: 7 -0.697398376475E+03 -0.18564E-05 -0.20905E-05 76529 0.963E-03
256 F= -.69739838E+03 E0= -.69740603E+03 d E =-.917882E-02
curvature: -6.41 expect dE=-0.218E+00 dE for cont linesearch -0.714E-04
trial: gam= 1.02451 g(F)= 0.339E-01 g(S)= 0.000E+00 ort = 0.295E-02 (trialstep = 0.256E+00)
search vector abs. value= 0.858E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697400729745E+03 -0.23551E-02 -0.43227E+00113880 0.498E+00 0.482E-01
RMM: 2 -0.697405157582E+03 -0.44278E-02 -0.67188E-02113880 0.602E-01 0.280E-01
RMM: 3 -0.697405434698E+03 -0.27712E-03 -0.91392E-03114526 0.229E-01 0.141E-01
RMM: 4 -0.697405541533E+03 -0.10684E-03 -0.22330E-03115475 0.104E-01 0.432E-02
RMM: 5 -0.697405578633E+03 -0.37099E-04 -0.45990E-04123039 0.452E-02 0.233E-02
RMM: 6 -0.697405583350E+03 -0.47173E-05 -0.77314E-05105466 0.191E-02
257 F= -.69740558E+03 E0= -.69741324E+03 d E =-.720687E-02
trial-energy change: -0.007207 1 .order -0.006984 -0.009446 -0.004521
step: 0.4181(harm= 0.4903) dis= 0.01318 next Energy= -697.407077 (dE=-0.870E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697405675276E+03 -0.96643E-04 -0.17461E+00114792 0.316E+00 0.306E-01
RMM: 2 -0.697407465464E+03 -0.17902E-02 -0.27177E-02113880 0.383E-01 0.178E-01
RMM: 3 -0.697407579134E+03 -0.11367E-03 -0.37124E-03114566 0.146E-01 0.898E-02
RMM: 4 -0.697407623039E+03 -0.43905E-04 -0.90615E-04115551 0.660E-02 0.275E-02
RMM: 5 -0.697407637899E+03 -0.14860E-04 -0.18610E-04122137 0.287E-02 0.148E-02
RMM: 6 -0.697407639747E+03 -0.18474E-05 -0.31034E-05 82564 0.121E-02
258 F= -.69740764E+03 E0= -.69741530E+03 d E =-.926327E-02
curvature: -5.15 expect dE=-0.130E+00 dE for cont linesearch -0.208E-03
ZBRENT: extrapolating
opt : 0.4991 next Energy= -697.407878 (dE=-0.950E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697407438971E+03 0.19893E-03 -0.43526E-01118212 0.158E+00 0.153E-01
RMM: 2 -0.697407885564E+03 -0.44659E-03 -0.67747E-03113880 0.191E-01 0.889E-02
RMM: 3 -0.697407914395E+03 -0.28831E-04 -0.92893E-04114603 0.730E-02 0.448E-02
RMM: 4 -0.697407925512E+03 -0.11117E-04 -0.22630E-04115284 0.329E-02 0.138E-02
RMM: 5 -0.697407929004E+03 -0.34924E-05 -0.44880E-05 88656 0.143E-02
259 F= -.69740793E+03 E0= -.69741559E+03 d E =-.955253E-02
curvature: -5.91 expect dE=-0.218E+00 dE for cont linesearch -0.161E-05
trial: gam= 1.26303 g(F)= 0.370E-01 g(S)= 0.000E+00 ort =-0.483E-03 (trialstep = 0.186E+00)
search vector abs. value= 0.140E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697409668113E+03 -0.17426E-02 -0.37652E+00113898 0.463E+00 0.444E-01
RMM: 2 -0.697413371439E+03 -0.37033E-02 -0.56638E-02113880 0.553E-01 0.257E-01
RMM: 3 -0.697413642013E+03 -0.27057E-03 -0.79438E-03114816 0.213E-01 0.126E-01
RMM: 4 -0.697413749582E+03 -0.10757E-03 -0.18787E-03116218 0.947E-02 0.396E-02
RMM: 5 -0.697413778287E+03 -0.28705E-04 -0.35715E-04122200 0.408E-02 0.202E-02
RMM: 6 -0.697413782952E+03 -0.46654E-05 -0.66254E-05101950 0.176E-02
260 F= -.69741378E+03 E0= -.69742149E+03 d E =-.585395E-02
trial-energy change: -0.005854 1 .order -0.005601 -0.006757 -0.004444
step: 0.3466(harm= 0.5432) dis= 0.01453 next Energy= -697.415866 (dE=-0.794E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697413806280E+03 -0.27993E-04 -0.28117E+00113880 0.400E+00 0.384E-01
RMM: 2 -0.697416571992E+03 -0.27657E-02 -0.42327E-02113880 0.478E-01 0.222E-01
RMM: 3 -0.697416772527E+03 -0.20053E-03 -0.59350E-03114815 0.184E-01 0.109E-01
RMM: 4 -0.697416852752E+03 -0.80225E-04 -0.14046E-03116250 0.818E-02 0.343E-02
RMM: 5 -0.697416874089E+03 -0.21337E-04 -0.26619E-04121853 0.352E-02 0.175E-02
RMM: 6 -0.697416877478E+03 -0.33889E-05 -0.48571E-05 93702 0.151E-02
261 F= -.69741688E+03 E0= -.69742463E+03 d E =-.894847E-02
curvature: -7.32 expect dE=-0.163E+00 dE for cont linesearch -0.811E-03
ZBRENT: increasing intervall
opt : 0.6679 next Energy= -697.417217 (dE=-0.929E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697405411068E+03 0.11463E-01 -0.11246E+01113880 0.801E+00 0.770E-01
RMM: 2 -0.697416469512E+03 -0.11058E-01 -0.16909E-01113880 0.955E-01 0.444E-01
RMM: 3 -0.697417269819E+03 -0.80031E-03 -0.23666E-02114770 0.367E-01 0.217E-01
RMM: 4 -0.697417589566E+03 -0.31975E-03 -0.56165E-03116296 0.163E-01 0.691E-02
RMM: 5 -0.697417674696E+03 -0.85130E-04 -0.10562E-03122181 0.702E-02 0.352E-02
RMM: 6 -0.697417688724E+03 -0.14028E-04 -0.19608E-04114268 0.302E-02 0.110E-02
RMM: 7 -0.697417692519E+03 -0.37953E-05 -0.43305E-05 89083 0.136E-02
262 F= -.69741769E+03 E0= -.69742552E+03 d E =-.976351E-02
curvature: -3.06 expect dE=-0.165E+00 dE for cont linesearch -0.187E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5311 next Energy= -697.418325 (dE=-0.104E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697415973064E+03 0.17157E-02 -0.20366E+00113904 0.341E+00 0.327E-01
RMM: 2 -0.697417982972E+03 -0.20099E-02 -0.30695E-02113880 0.406E-01 0.189E-01
RMM: 3 -0.697418130129E+03 -0.14716E-03 -0.42785E-03114752 0.156E-01 0.922E-02
RMM: 4 -0.697418187689E+03 -0.57561E-04 -0.10080E-03116160 0.694E-02 0.290E-02
RMM: 5 -0.697418203163E+03 -0.15473E-04 -0.19170E-04121021 0.298E-02 0.148E-02
RMM: 6 -0.697418205639E+03 -0.24767E-05 -0.34902E-05 84622 0.128E-02
263 F= -.69741821E+03 E0= -.69742600E+03 d E =-.102766E-01
curvature: -10.38 expect dE=-0.366E+00 dE for cont linesearch -0.221E-04
trial: gam= 0.78305 g(F)= 0.352E-01 g(S)= 0.000E+00 ort = 0.173E-02 (trialstep = 0.255E+00)
search vector abs. value= 0.899E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697419849460E+03 -0.16463E-02 -0.47180E+00113880 0.520E+00 0.492E-01
RMM: 2 -0.697424594954E+03 -0.47455E-02 -0.71197E-02113880 0.621E-01 0.283E-01
RMM: 3 -0.697424932506E+03 -0.33755E-03 -0.99304E-03114727 0.238E-01 0.134E-01
RMM: 4 -0.697425075682E+03 -0.14318E-03 -0.23838E-03116955 0.106E-01 0.423E-02
RMM: 5 -0.697425109330E+03 -0.33648E-04 -0.43004E-04121609 0.447E-02 0.217E-02
RMM: 6 -0.697425115141E+03 -0.58110E-05 -0.79790E-05106237 0.194E-02
264 F= -.69742512E+03 E0= -.69743291E+03 d E =-.690950E-02
trial-energy change: -0.006910 1 .order -0.006850 -0.009328 -0.004373
step: 0.4545(harm= 0.4799) dis= 0.01551 next Energy= -697.426854 (dE=-0.865E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697424111201E+03 0.99813E-03 -0.28928E+00113880 0.407E+00 0.384E-01
RMM: 2 -0.697427037521E+03 -0.29263E-02 -0.43867E-02113880 0.487E-01 0.222E-01
RMM: 3 -0.697427248240E+03 -0.21072E-03 -0.61543E-03114795 0.187E-01 0.105E-01
RMM: 4 -0.697427337118E+03 -0.88878E-04 -0.14743E-03117091 0.834E-02 0.333E-02
RMM: 5 -0.697427357807E+03 -0.20689E-04 -0.26496E-04121475 0.350E-02 0.170E-02
RMM: 6 -0.697427361351E+03 -0.35437E-05 -0.48678E-05 93412 0.152E-02
265 F= -.69742736E+03 E0= -.69743516E+03 d E =-.915571E-02
curvature: -5.82 expect dE=-0.158E+00 dE for cont linesearch -0.722E-04
trial: gam= 0.67685 g(F)= 0.272E-01 g(S)= 0.000E+00 ort = 0.334E-02 (trialstep = 0.295E+00)
search vector abs. value= 0.444E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697430011017E+03 -0.26532E-02 -0.32206E+00113880 0.430E+00 0.402E-01
RMM: 2 -0.697433349701E+03 -0.33387E-02 -0.49768E-02113880 0.518E-01 0.236E-01
RMM: 3 -0.697433553901E+03 -0.20420E-03 -0.66651E-03113926 0.197E-01 0.119E-01
RMM: 4 -0.697433638585E+03 -0.84684E-04 -0.17006E-03116128 0.897E-02 0.378E-02
RMM: 5 -0.697433666537E+03 -0.27953E-04 -0.34130E-04123080 0.384E-02 0.205E-02
RMM: 6 -0.697433670012E+03 -0.34742E-05 -0.54380E-05 97614 0.162E-02
266 F= -.69743367E+03 E0= -.69744150E+03 d E =-.630866E-02
trial-energy change: -0.006309 1 .order -0.006122 -0.008688 -0.003557
step: 0.4484(harm= 0.4993) dis= 0.01080 next Energy= -697.434622 (dE=-0.726E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697433935231E+03 -0.26869E-03 -0.87366E-01115380 0.224E+00 0.209E-01
RMM: 2 -0.697434843955E+03 -0.90872E-03 -0.13533E-02113880 0.270E-01 0.123E-01
RMM: 3 -0.697434900168E+03 -0.56214E-04 -0.18176E-03113930 0.103E-01 0.619E-02
RMM: 4 -0.697434923492E+03 -0.23324E-04 -0.46503E-04116205 0.469E-02 0.197E-02
RMM: 5 -0.697434930906E+03 -0.74131E-05 -0.91805E-05112329 0.200E-02
267 F= -.69743493E+03 E0= -.69744277E+03 d E =-.756955E-02
curvature: -3.53 expect dE=-0.846E-01 dE for cont linesearch -0.650E-04
trial: gam= 0.90254 g(F)= 0.240E-01 g(S)= 0.000E+00 ort = 0.286E-02 (trialstep = 0.326E+00)
search vector abs. value= 0.390E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697436821364E+03 -0.18979E-02 -0.36377E+00113880 0.457E+00 0.426E-01
RMM: 2 -0.697440681699E+03 -0.38603E-02 -0.57094E-02113880 0.554E-01 0.243E-01
RMM: 3 -0.697440968224E+03 -0.28652E-03 -0.75540E-03114276 0.209E-01 0.122E-01
RMM: 4 -0.697441068324E+03 -0.10010E-03 -0.18374E-03116049 0.937E-02 0.377E-02
RMM: 5 -0.697441097681E+03 -0.29357E-04 -0.35444E-04122763 0.396E-02 0.204E-02
RMM: 6 -0.697441102070E+03 -0.43886E-05 -0.58289E-05 98237 0.168E-02
268 F= -.69744110E+03 E0= -.69744895E+03 d E =-.617116E-02
trial-energy change: -0.006171 1 .order -0.005952 -0.008648 -0.003255
step: 0.4708(harm= 0.5221) dis= 0.01038 next Energy= -697.441848 (dE=-0.692E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697441257666E+03 -0.15999E-03 -0.72446E-01114984 0.204E+00 0.190E-01
RMM: 2 -0.697442028499E+03 -0.77083E-03 -0.11391E-02113880 0.247E-01 0.108E-01
RMM: 3 -0.697442085050E+03 -0.56551E-04 -0.15071E-03114284 0.935E-02 0.544E-02
RMM: 4 -0.697442105255E+03 -0.20205E-04 -0.36855E-04116212 0.418E-02 0.168E-02
RMM: 5 -0.697442110993E+03 -0.57384E-05 -0.68865E-05100980 0.176E-02
269 F= -.69744211E+03 E0= -.69744996E+03 d E =-.718009E-02
curvature: -3.58 expect dE=-0.615E-01 dE for cont linesearch -0.545E-04
trial: gam= 0.76499 g(F)= 0.172E-01 g(S)= 0.000E+00 ort = 0.244E-02 (trialstep = 0.355E+00)
search vector abs. value= 0.249E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697443886894E+03 -0.17816E-02 -0.27226E+00113898 0.396E+00 0.366E-01
RMM: 2 -0.697446842308E+03 -0.29554E-02 -0.42969E-02113880 0.480E-01 0.210E-01
RMM: 3 -0.697447071896E+03 -0.22959E-03 -0.56437E-03113931 0.182E-01 0.104E-01
RMM: 4 -0.697447147587E+03 -0.75691E-04 -0.13700E-03115535 0.815E-02 0.324E-02
RMM: 5 -0.697447171829E+03 -0.24242E-04 -0.28383E-04123182 0.351E-02 0.176E-02
RMM: 6 -0.697447174904E+03 -0.30750E-05 -0.44483E-05 91962 0.148E-02
270 F= -.69744717E+03 E0= -.69745506E+03 d E =-.506391E-02
trial-energy change: -0.005064 1 .order -0.004884 -0.006756 -0.003012
step: 0.5516(harm= 0.6400) dis= 0.00929 next Energy= -697.448043 (dE=-0.593E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697447333017E+03 -0.16119E-03 -0.84060E-01114510 0.220E+00 0.203E-01
RMM: 2 -0.697448246158E+03 -0.91314E-03 -0.13275E-02113880 0.266E-01 0.117E-01
RMM: 3 -0.697448316195E+03 -0.70037E-04 -0.17431E-03113937 0.101E-01 0.579E-02
RMM: 4 -0.697448339515E+03 -0.23320E-04 -0.42453E-04115696 0.452E-02 0.180E-02
RMM: 5 -0.697448346799E+03 -0.72845E-05 -0.85903E-05108915 0.194E-02
271 F= -.69744835E+03 E0= -.69745625E+03 d E =-.623581E-02
curvature: -3.79 expect dE=-0.748E-01 dE for cont linesearch -0.787E-04
trial: gam= 1.12203 g(F)= 0.197E-01 g(S)= 0.000E+00 ort = 0.228E-02 (trialstep = 0.290E+00)
search vector abs. value= 0.339E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697450388028E+03 -0.20485E-02 -0.25106E+00113898 0.379E+00 0.347E-01
RMM: 2 -0.697453162063E+03 -0.27740E-02 -0.39421E-02113880 0.459E-01 0.199E-01
RMM: 3 -0.697453378506E+03 -0.21644E-03 -0.52116E-03114147 0.174E-01 0.962E-02
RMM: 4 -0.697453451361E+03 -0.72855E-04 -0.12362E-03115942 0.773E-02 0.294E-02
RMM: 5 -0.697453472577E+03 -0.21216E-04 -0.24842E-04123201 0.330E-02 0.161E-02
RMM: 6 -0.697453475431E+03 -0.28543E-05 -0.39466E-05 88700 0.138E-02
272 F= -.69745348E+03 E0= -.69746138E+03 d E =-.512863E-02
trial-energy change: -0.005129 1 .order -0.004959 -0.006469 -0.003450
step: 0.4998(harm= 0.6215) dis= 0.01001 next Energy= -697.454787 (dE=-0.644E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697453631001E+03 -0.15842E-03 -0.13136E+00113952 0.274E+00 0.251E-01
RMM: 2 -0.697455083670E+03 -0.14527E-02 -0.20628E-02113880 0.332E-01 0.144E-01
RMM: 3 -0.697455195687E+03 -0.11202E-03 -0.27212E-03114141 0.126E-01 0.696E-02
RMM: 4 -0.697455233856E+03 -0.38170E-04 -0.64860E-04116166 0.558E-02 0.213E-02
RMM: 5 -0.697455244742E+03 -0.10886E-04 -0.12794E-04121109 0.236E-02 0.116E-02
RMM: 6 -0.697455246243E+03 -0.15005E-05 -0.20715E-05 74792 0.991E-03
273 F= -.69745525E+03 E0= -.69746315E+03 d E =-.689944E-02
curvature: -4.09 expect dE=-0.749E-01 dE for cont linesearch -0.214E-03
ZBRENT: increasing intervall
opt : 0.9194 next Energy= -697.453793 (dE=-0.545E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697447494154E+03 0.77506E-02 -0.52526E+00113892 0.548E+00 0.503E-01
RMM: 2 -0.697453296973E+03 -0.58028E-02 -0.82377E-02113880 0.664E-01 0.287E-01
RMM: 3 -0.697453744481E+03 -0.44751E-03 -0.10839E-02114120 0.251E-01 0.139E-01
RMM: 4 -0.697453896184E+03 -0.15170E-03 -0.25824E-03116129 0.111E-01 0.426E-02
RMM: 5 -0.697453939590E+03 -0.43406E-04 -0.51006E-04123103 0.471E-02 0.234E-02
RMM: 6 -0.697453945558E+03 -0.59678E-05 -0.82343E-05106251 0.198E-02
274 F= -.69745395E+03 E0= -.69746186E+03 d E =-.559876E-02
curvature: 27.71 expect dE= 0.199E+01 dE for cont linesearch 0.106E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6132 next Energy= -697.455485 (dE=-0.714E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697452088299E+03 0.18513E-02 -0.27949E+00113898 0.400E+00 0.366E-01
RMM: 2 -0.697455184388E+03 -0.30961E-02 -0.43872E-02113880 0.484E-01 0.210E-01
RMM: 3 -0.697455423185E+03 -0.23880E-03 -0.57338E-03114112 0.183E-01 0.101E-01
RMM: 4 -0.697455502177E+03 -0.78992E-04 -0.13568E-03115734 0.810E-02 0.305E-02
RMM: 5 -0.697455525557E+03 -0.23380E-04 -0.27333E-04123119 0.346E-02 0.168E-02
RMM: 6 -0.697455528675E+03 -0.31182E-05 -0.43257E-05 90762 0.145E-02
275 F= -.69745553E+03 E0= -.69746344E+03 d E =-.718188E-02
curvature: -0.62 expect dE=-0.174E-01 dE for cont linesearch -0.169E-05
trial: gam= 1.56470 g(F)= 0.279E-01 g(S)= 0.000E+00 ort = 0.959E-03 (trialstep = 0.140E+00)
search vector abs. value= 0.861E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697457233005E+03 -0.17074E-02 -0.14685E+00113898 0.290E+00 0.264E-01
RMM: 2 -0.697458818889E+03 -0.15859E-02 -0.22478E-02113880 0.346E-01 0.152E-01
RMM: 3 -0.697458936556E+03 -0.11767E-03 -0.28865E-03113889 0.130E-01 0.738E-02
RMM: 4 -0.697458975741E+03 -0.39184E-04 -0.69645E-04114921 0.581E-02 0.214E-02
RMM: 5 -0.697458989239E+03 -0.13498E-04 -0.15328E-04123274 0.252E-02 0.127E-02
RMM: 6 -0.697458990511E+03 -0.12727E-05 -0.21786E-05 76021 0.102E-02
276 F= -.69745899E+03 E0= -.69746690E+03 d E =-.346184E-02
trial-energy change: -0.003462 1 .order -0.003482 -0.004102 -0.002862
step: 0.4621(harm= 0.4621) dis= 0.01488 next Energy= -697.462315 (dE=-0.679E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697453575787E+03 0.54135E-02 -0.78384E+00113880 0.669E+00 0.610E-01
RMM: 2 -0.697462074886E+03 -0.84991E-02 -0.12028E-01113880 0.800E-01 0.352E-01
RMM: 3 -0.697462701872E+03 -0.62699E-03 -0.15503E-02113892 0.302E-01 0.171E-01
RMM: 4 -0.697462915777E+03 -0.21390E-03 -0.37656E-03115172 0.135E-01 0.500E-02
RMM: 5 -0.697462988558E+03 -0.72781E-04 -0.82104E-04124614 0.582E-02 0.299E-02
RMM: 6 -0.697462995668E+03 -0.71102E-05 -0.11404E-04107609 0.235E-02 0.772E-03
RMM: 7 -0.697462998014E+03 -0.23458E-05 -0.26184E-05 79965 0.107E-02
277 F= -.69746300E+03 E0= -.69747091E+03 d E =-.746934E-02
curvature: -6.77 expect dE=-0.166E+00 dE for cont linesearch -0.855E-04
trial: gam= 0.59170 g(F)= 0.246E-01 g(S)= 0.000E+00 ort = 0.330E-02 (trialstep = 0.204E+00)
search vector abs. value= 0.330E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697465809442E+03 -0.28138E-02 -0.12301E+00114234 0.265E+00 0.246E-01
RMM: 2 -0.697467210733E+03 -0.14013E-02 -0.20164E-02113880 0.328E-01 0.141E-01
RMM: 3 -0.697467311779E+03 -0.10105E-03 -0.25822E-03114014 0.123E-01 0.717E-02
RMM: 4 -0.697467343090E+03 -0.31311E-04 -0.63168E-04115963 0.549E-02 0.216E-02
RMM: 5 -0.697467353301E+03 -0.10211E-04 -0.12353E-04120783 0.233E-02 0.116E-02
RMM: 6 -0.697467354620E+03 -0.13192E-05 -0.20453E-05 74471 0.986E-03
278 F= -.69746735E+03 E0= -.69747530E+03 d E =-.435661E-02
trial-energy change: -0.004357 1 .order -0.004297 -0.005414 -0.003180
step: 0.4227(harm= 0.4948) dis= 0.00785 next Energy= -697.469130 (dE=-0.613E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697467815205E+03 -0.46190E-03 -0.14101E+00113916 0.284E+00 0.263E-01
RMM: 2 -0.697469425267E+03 -0.16101E-02 -0.23118E-02113880 0.351E-01 0.151E-01
RMM: 3 -0.697469541519E+03 -0.11625E-03 -0.29565E-03114024 0.131E-01 0.769E-02
RMM: 4 -0.697469577386E+03 -0.35867E-04 -0.72296E-04116095 0.587E-02 0.231E-02
RMM: 5 -0.697469589078E+03 -0.11691E-04 -0.14124E-04122386 0.247E-02 0.125E-02
RMM: 6 -0.697469590514E+03 -0.14361E-05 -0.22523E-05 76424 0.103E-02
279 F= -.69746959E+03 E0= -.69747756E+03 d E =-.659250E-02
curvature: -2.89 expect dE=-0.484E-01 dE for cont linesearch -0.152E-03
ZBRENT: extrapolating
opt : 0.5026 next Energy= -697.469757 (dE=-0.676E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697469537357E+03 0.51721E-04 -0.18850E-01120120 0.104E+00 0.963E-02
RMM: 2 -0.697469754687E+03 -0.21733E-03 -0.31059E-03113880 0.129E-01 0.554E-02
RMM: 3 -0.697469770720E+03 -0.16033E-04 -0.39893E-04114101 0.482E-02 0.283E-02
RMM: 4 -0.697469775562E+03 -0.48421E-05 -0.97277E-05114427 0.215E-02
280 F= -.69746978E+03 E0= -.69747776E+03 d E =-.677755E-02
curvature: -3.16 expect dE=-0.760E-01 dE for cont linesearch -0.407E-05
trial: gam= 1.11477 g(F)= 0.241E-01 g(S)= 0.000E+00 ort =-0.652E-03 (trialstep = 0.201E+00)
search vector abs. value= 0.432E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697471580329E+03 -0.18096E-02 -0.15439E+00113970 0.297E+00 0.271E-01
RMM: 2 -0.697473320963E+03 -0.17406E-02 -0.24418E-02113880 0.361E-01 0.159E-01
RMM: 3 -0.697473431994E+03 -0.11103E-03 -0.31473E-03113904 0.135E-01 0.769E-02
RMM: 4 -0.697473476225E+03 -0.44231E-04 -0.77442E-04116094 0.606E-02 0.239E-02
RMM: 5 -0.697473489012E+03 -0.12786E-04 -0.15465E-04122282 0.256E-02 0.131E-02
RMM: 6 -0.697473490740E+03 -0.17281E-05 -0.24337E-05 78032 0.107E-02
281 F= -.69747349E+03 E0= -.69748150E+03 d E =-.371518E-02
trial-energy change: -0.003715 1 .order -0.003574 -0.004697 -0.002451
step: 0.3359(harm= 0.4208) dis= 0.00760 next Energy= -697.474354 (dE=-0.458E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697473798352E+03 -0.30934E-03 -0.69218E-01114012 0.199E+00 0.181E-01
RMM: 2 -0.697474574144E+03 -0.77579E-03 -0.10939E-02113880 0.241E-01 0.106E-01
RMM: 3 -0.697474623145E+03 -0.49000E-04 -0.14101E-03113910 0.906E-02 0.514E-02
RMM: 4 -0.697474642760E+03 -0.19616E-04 -0.34710E-04116099 0.405E-02 0.161E-02
RMM: 5 -0.697474648304E+03 -0.55440E-05 -0.67771E-05100429 0.171E-02
282 F= -.69747465E+03 E0= -.69748267E+03 d E =-.487274E-02
curvature: -3.32 expect dE=-0.512E-01 dE for cont linesearch -0.113E-03
ZBRENT: extrapolating
opt : 0.3979 next Energy= -697.474767 (dE=-0.499E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697474638687E+03 0.40733E-05 -0.14687E-01117564 0.916E-01 0.832E-02
RMM: 2 -0.697474805693E+03 -0.16701E-03 -0.23478E-03113880 0.112E-01 0.490E-02
RMM: 3 -0.697474817411E+03 -0.11718E-04 -0.30901E-04113936 0.424E-02 0.237E-02
RMM: 4 -0.697474821994E+03 -0.45823E-05 -0.76142E-05109349 0.190E-02
283 F= -.69747482E+03 E0= -.69748285E+03 d E =-.504643E-02
curvature: -3.49 expect dE=-0.692E-01 dE for cont linesearch -0.530E-07
trial: gam= 0.70936 g(F)= 0.198E-01 g(S)= 0.000E+00 ort = 0.810E-04 (trialstep = 0.241E+00)
search vector abs. value= 0.238E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697477244556E+03 -0.24271E-02 -0.12133E+00113940 0.263E+00 0.236E-01
RMM: 2 -0.697478569599E+03 -0.13250E-02 -0.18615E-02113880 0.316E-01 0.140E-01
RMM: 3 -0.697478647988E+03 -0.78388E-04 -0.24468E-03113915 0.119E-01 0.646E-02
RMM: 4 -0.697478686625E+03 -0.38637E-04 -0.60654E-04116936 0.532E-02 0.214E-02
RMM: 5 -0.697478695323E+03 -0.86976E-05 -0.11138E-04117263 0.222E-02 0.118E-02
RMM: 6 -0.697478696549E+03 -0.12267E-05 -0.19768E-05 74392 0.958E-03
284 F= -.69747870E+03 E0= -.69748675E+03 d E =-.387456E-02
trial-energy change: -0.003875 1 .order -0.003754 -0.004779 -0.002730
step: 0.4362(harm= 0.5610) dis= 0.00807 next Energy= -697.479871 (dE=-0.505E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697479320392E+03 -0.62507E-03 -0.80245E-01113934 0.214E+00 0.192E-01
RMM: 2 -0.697480192806E+03 -0.87241E-03 -0.12301E-02113880 0.257E-01 0.114E-01
RMM: 3 -0.697480243788E+03 -0.50982E-04 -0.16152E-03113916 0.971E-02 0.524E-02
RMM: 4 -0.697480268923E+03 -0.25135E-04 -0.40026E-04116914 0.432E-02 0.175E-02
RMM: 5 -0.697480274508E+03 -0.55851E-05 -0.72407E-05103450 0.180E-02
285 F= -.69748027E+03 E0= -.69748834E+03 d E =-.545251E-02
curvature: -2.84 expect dE=-0.330E-01 dE for cont linesearch -0.179E-03
ZBRENT: increasing intervall
opt : 0.8276 next Energy= -697.478856 (dE=-0.403E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697475448135E+03 0.48208E-02 -0.32117E+00113880 0.428E+00 0.384E-01
RMM: 2 -0.697478932596E+03 -0.34845E-02 -0.49241E-02113880 0.514E-01 0.227E-01
RMM: 3 -0.697479133851E+03 -0.20125E-03 -0.64784E-03113920 0.195E-01 0.104E-01
RMM: 4 -0.697479234092E+03 -0.10024E-03 -0.16016E-03116792 0.867E-02 0.347E-02
RMM: 5 -0.697479257764E+03 -0.23672E-04 -0.29816E-04121882 0.363E-02 0.191E-02
RMM: 6 -0.697479261340E+03 -0.35756E-05 -0.53439E-05 97491 0.159E-02
286 F= -.69747926E+03 E0= -.69748736E+03 d E =-.443935E-02
curvature: 22.59 expect dE= 0.104E+01 dE for cont linesearch 0.987E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5438 next Energy= -697.480482 (dE=-0.566E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697478565888E+03 0.69188E-03 -0.16856E+00113880 0.310E+00 0.279E-01
RMM: 2 -0.697480386559E+03 -0.18207E-02 -0.25888E-02113880 0.372E-01 0.164E-01
RMM: 3 -0.697480488979E+03 -0.10242E-03 -0.33770E-03113909 0.140E-01 0.765E-02
RMM: 4 -0.697480538092E+03 -0.49113E-04 -0.82450E-04116399 0.625E-02 0.256E-02
RMM: 5 -0.697480551258E+03 -0.13166E-04 -0.15661E-04121231 0.263E-02 0.140E-02
RMM: 6 -0.697480553560E+03 -0.23011E-05 -0.27337E-05 79553 0.114E-02
287 F= -.69748055E+03 E0= -.69748863E+03 d E =-.573157E-02
curvature: -0.48 expect dE=-0.816E-02 dE for cont linesearch -0.183E-05
trial: gam= 0.89089 g(F)= 0.172E-01 g(S)= 0.000E+00 ort = 0.956E-03 (trialstep = 0.301E+00)
search vector abs. value= 0.207E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697482304766E+03 -0.17535E-02 -0.16861E+00113880 0.310E+00 0.280E-01
RMM: 2 -0.697484231443E+03 -0.19267E-02 -0.26770E-02113880 0.375E-01 0.165E-01
RMM: 3 -0.697484358790E+03 -0.12735E-03 -0.33920E-03114228 0.140E-01 0.801E-02
RMM: 4 -0.697484399856E+03 -0.41066E-04 -0.78769E-04115596 0.621E-02 0.235E-02
RMM: 5 -0.697484413228E+03 -0.13373E-04 -0.15678E-04121327 0.261E-02 0.128E-02
RMM: 6 -0.697484415231E+03 -0.20025E-05 -0.26131E-05 78724 0.111E-02
288 F= -.69748442E+03 E0= -.69749244E+03 d E =-.386167E-02
trial-energy change: -0.003862 1 .order -0.003866 -0.005423 -0.002309
step: 0.5245(harm= 0.5245) dis= 0.00977 next Energy= -697.485275 (dE=-0.472E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697484209366E+03 0.20386E-03 -0.92749E-01113928 0.230E+00 0.208E-01
RMM: 2 -0.697485276228E+03 -0.10669E-02 -0.14786E-02113880 0.279E-01 0.122E-01
RMM: 3 -0.697485347685E+03 -0.71457E-04 -0.18849E-03114280 0.104E-01 0.596E-02
RMM: 4 -0.697485370765E+03 -0.23080E-04 -0.43699E-04115795 0.462E-02 0.175E-02
RMM: 5 -0.697485378088E+03 -0.73229E-05 -0.85827E-05108113 0.193E-02
289 F= -.69748538E+03 E0= -.69749337E+03 d E =-.482453E-02
curvature: -3.02 expect dE=-0.611E-01 dE for cont linesearch -0.370E-06
trial: gam= 1.17093 g(F)= 0.202E-01 g(S)= 0.000E+00 ort = 0.159E-03 (trialstep = 0.235E+00)
search vector abs. value= 0.305E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697487304796E+03 -0.19340E-02 -0.15099E+00113892 0.293E+00 0.265E-01
RMM: 2 -0.697489049114E+03 -0.17443E-02 -0.24051E-02113880 0.353E-01 0.157E-01
RMM: 3 -0.697489158637E+03 -0.10952E-03 -0.29683E-03113930 0.131E-01 0.794E-02
RMM: 4 -0.697489189667E+03 -0.31029E-04 -0.69887E-04114597 0.585E-02 0.234E-02
RMM: 5 -0.697489203267E+03 -0.13601E-04 -0.15563E-04121703 0.252E-02 0.132E-02
RMM: 6 -0.697489204774E+03 -0.15070E-05 -0.22689E-05 76726 0.104E-02
290 F= -.69748920E+03 E0= -.69749721E+03 d E =-.382669E-02
trial-energy change: -0.003827 1 .order -0.003716 -0.004803 -0.002629
step: 0.4195(harm= 0.5197) dis= 0.00999 next Energy= -697.490288 (dE=-0.491E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697489458216E+03 -0.25495E-03 -0.92716E-01114126 0.229E+00 0.208E-01
RMM: 2 -0.697490528476E+03 -0.10703E-02 -0.14754E-02113880 0.277E-01 0.123E-01
RMM: 3 -0.697490593820E+03 -0.65344E-04 -0.18115E-03113929 0.102E-01 0.624E-02
RMM: 4 -0.697490612322E+03 -0.18503E-04 -0.42631E-04114687 0.456E-02 0.184E-02
RMM: 5 -0.697490620428E+03 -0.81060E-05 -0.93094E-05108887 0.195E-02
291 F= -.69749062E+03 E0= -.69749864E+03 d E =-.524234E-02
curvature: -3.40 expect dE=-0.455E-01 dE for cont linesearch -0.123E-03
ZBRENT: extrapolating
opt : 0.4973 next Energy= -697.490749 (dE=-0.537E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697490591077E+03 0.21245E-04 -0.16528E-01120120 0.968E-01 0.876E-02
RMM: 2 -0.697490784649E+03 -0.19357E-03 -0.26644E-03113880 0.118E-01 0.521E-02
RMM: 3 -0.697490797698E+03 -0.13049E-04 -0.33430E-04113950 0.438E-02 0.264E-02
RMM: 4 -0.697490801381E+03 -0.36837E-05 -0.78942E-05108997 0.197E-02
292 F= -.69749080E+03 E0= -.69749883E+03 d E =-.542329E-02
curvature: -3.57 expect dE=-0.648E-01 dE for cont linesearch -0.126E-06
trial: gam= 0.89855 g(F)= 0.181E-01 g(S)= 0.000E+00 ort =-0.104E-03 (trialstep = 0.288E+00)
search vector abs. value= 0.264E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697492045175E+03 -0.12475E-02 -0.20079E+00113910 0.337E+00 0.306E-01
RMM: 2 -0.697494368720E+03 -0.23235E-02 -0.32085E-02113880 0.406E-01 0.179E-01
RMM: 3 -0.697494522480E+03 -0.15376E-03 -0.40171E-03114411 0.151E-01 0.884E-02
RMM: 4 -0.697494567303E+03 -0.44823E-04 -0.91882E-04115266 0.668E-02 0.253E-02
RMM: 5 -0.697494583126E+03 -0.15823E-04 -0.18366E-04122234 0.281E-02 0.141E-02
RMM: 6 -0.697494585155E+03 -0.20297E-05 -0.29355E-05 81409 0.118E-02
293 F= -.69749459E+03 E0= -.69750265E+03 d E =-.378377E-02
trial-energy change: -0.003784 1 .order -0.003630 -0.005186 -0.002075
step: 0.4215(harm= 0.4795) dis= 0.00944 next Energy= -697.495083 (dE=-0.428E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697494698745E+03 -0.11562E-03 -0.43487E-01114762 0.157E+00 0.142E-01
RMM: 2 -0.697495201515E+03 -0.50277E-03 -0.69605E-03113880 0.189E-01 0.831E-02
RMM: 3 -0.697495234653E+03 -0.33138E-04 -0.87291E-04114438 0.703E-02 0.411E-02
RMM: 4 -0.697495244245E+03 -0.95915E-05 -0.19984E-04115183 0.311E-02 0.118E-02
RMM: 5 -0.697495247540E+03 -0.32953E-05 -0.38659E-05 85357 0.131E-02
294 F= -.69749525E+03 E0= -.69750334E+03 d E =-.444616E-02
curvature: -3.19 expect dE=-0.493E-01 dE for cont linesearch -0.390E-04
trial: gam= 0.76909 g(F)= 0.154E-01 g(S)= 0.000E+00 ort = 0.180E-02 (trialstep = 0.314E+00)
search vector abs. value= 0.174E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697497096773E+03 -0.18525E-02 -0.15475E+00113898 0.296E+00 0.266E-01
RMM: 2 -0.697498836918E+03 -0.17401E-02 -0.24109E-02113880 0.356E-01 0.160E-01
RMM: 3 -0.697498932231E+03 -0.95313E-04 -0.30292E-03114011 0.132E-01 0.793E-02
RMM: 4 -0.697498966258E+03 -0.34027E-04 -0.73560E-04115465 0.596E-02 0.234E-02
RMM: 5 -0.697498979155E+03 -0.12897E-04 -0.15086E-04121508 0.253E-02 0.132E-02
RMM: 6 -0.697498980740E+03 -0.15849E-05 -0.23106E-05 77069 0.105E-02
295 F= -.69749898E+03 E0= -.69750700E+03 d E =-.373320E-02
trial-energy change: -0.003733 1 .order -0.003640 -0.005288 -0.001992
step: 0.4662(harm= 0.5044) dis= 0.00834 next Energy= -697.499472 (dE=-0.422E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697499145554E+03 -0.16640E-03 -0.36066E-01116010 0.143E+00 0.128E-01
RMM: 2 -0.697499552468E+03 -0.40691E-03 -0.56276E-03113880 0.172E-01 0.771E-02
RMM: 3 -0.697499574503E+03 -0.22034E-04 -0.70682E-04114024 0.638E-02 0.384E-02
RMM: 4 -0.697499582398E+03 -0.78957E-05 -0.17185E-04115175 0.287E-02 0.113E-02
RMM: 5 -0.697499585214E+03 -0.28153E-05 -0.33266E-05 82080 0.121E-02
296 F= -.69749959E+03 E0= -.69750756E+03 d E =-.433767E-02
curvature: -2.51 expect dE=-0.265E-01 dE for cont linesearch -0.152E-04
trial: gam= 0.77854 g(F)= 0.106E-01 g(S)= 0.000E+00 ort = 0.103E-02 (trialstep = 0.345E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697500967546E+03 -0.13851E-02 -0.12650E+00113916 0.267E+00 0.240E-01
RMM: 2 -0.697502321731E+03 -0.13542E-02 -0.19138E-02113880 0.317E-01 0.143E-01
RMM: 3 -0.697502391405E+03 -0.69675E-04 -0.24718E-03114301 0.119E-01 0.702E-02
RMM: 4 -0.697502419763E+03 -0.28358E-04 -0.59157E-04115388 0.534E-02 0.212E-02
RMM: 5 -0.697502429694E+03 -0.99306E-05 -0.11910E-04117016 0.226E-02 0.118E-02
RMM: 6 -0.697502431038E+03 -0.13443E-05 -0.19197E-05 74598 0.951E-03
297 F= -.69750243E+03 E0= -.69751042E+03 d E =-.284582E-02
trial-energy change: -0.002846 1 .order -0.002756 -0.003917 -0.001595
step: 0.5201(harm= 0.5814) dis= 0.00749 next Energy= -697.502848 (dE=-0.326E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697502593838E+03 -0.16414E-03 -0.32715E-01115116 0.136E+00 0.122E-01
RMM: 2 -0.697502944444E+03 -0.35061E-03 -0.49555E-03113880 0.161E-01 0.728E-02
RMM: 3 -0.697502962137E+03 -0.17692E-04 -0.64009E-04114337 0.603E-02 0.358E-02
RMM: 4 -0.697502969205E+03 -0.70683E-05 -0.15279E-04114324 0.271E-02 0.108E-02
RMM: 5 -0.697502971582E+03 -0.23771E-05 -0.29151E-05 79339 0.114E-02
298 F= -.69750297E+03 E0= -.69751096E+03 d E =-.338637E-02
curvature: -2.81 expect dE=-0.294E-01 dE for cont linesearch -0.276E-04
trial: gam= 0.94644 g(F)= 0.104E-01 g(S)= 0.000E+00 ort = 0.107E-02 (trialstep = 0.379E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697504205937E+03 -0.12367E-02 -0.15188E+00113898 0.294E+00 0.265E-01
RMM: 2 -0.697505878336E+03 -0.16724E-02 -0.23410E-02113880 0.350E-01 0.157E-01
RMM: 3 -0.697505985978E+03 -0.10764E-03 -0.30321E-03114535 0.131E-01 0.787E-02
RMM: 4 -0.697506019013E+03 -0.33036E-04 -0.69527E-04115797 0.584E-02 0.232E-02
RMM: 5 -0.697506030655E+03 -0.11642E-04 -0.14243E-04120614 0.246E-02 0.123E-02
RMM: 6 -0.697506032099E+03 -0.14441E-05 -0.22285E-05 76589 0.103E-02
299 F= -.69750603E+03 E0= -.69751404E+03 d E =-.306052E-02
trial-energy change: -0.003061 1 .order -0.002973 -0.004345 -0.001600
step: 0.5519(harm= 0.6002) dis= 0.00740 next Energy= -697.506405 (dE=-0.343E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697506113491E+03 -0.82836E-04 -0.31500E-01115374 0.134E+00 0.121E-01
RMM: 2 -0.697506463417E+03 -0.34993E-03 -0.48838E-03113880 0.160E-01 0.715E-02
RMM: 3 -0.697506485986E+03 -0.22569E-04 -0.63213E-04114595 0.596E-02 0.361E-02
RMM: 4 -0.697506492594E+03 -0.66085E-05 -0.14403E-04113966 0.266E-02 0.106E-02
RMM: 5 -0.697506494793E+03 -0.21993E-05 -0.27855E-05 78489 0.112E-02
300 F= -.69750649E+03 E0= -.69751452E+03 d E =-.352321E-02
curvature: -2.94 expect dE=-0.324E-01 dE for cont linesearch -0.111E-04
trial: gam= 1.10719 g(F)= 0.110E-01 g(S)= 0.000E+00 ort = 0.668E-03 (trialstep = 0.311E+00)
search vector abs. value= 0.157E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697507464038E+03 -0.97144E-03 -0.13328E+00113880 0.277E+00 0.252E-01
RMM: 2 -0.697508955430E+03 -0.14914E-02 -0.20927E-02113880 0.330E-01 0.149E-01
RMM: 3 -0.697509055118E+03 -0.99688E-04 -0.26421E-03114106 0.123E-01 0.784E-02
RMM: 4 -0.697509079856E+03 -0.24737E-04 -0.63750E-04114861 0.558E-02 0.223E-02
RMM: 5 -0.697509092229E+03 -0.12374E-04 -0.14180E-04121304 0.242E-02 0.122E-02
RMM: 6 -0.697509093489E+03 -0.12597E-05 -0.20932E-05 75467 0.100E-02
301 F= -.69750909E+03 E0= -.69751714E+03 d E =-.259870E-02
trial-energy change: -0.002599 1 .order -0.002513 -0.003646 -0.001380
step: 0.4528(harm= 0.4999) dis= 0.00688 next Energy= -697.509417 (dE=-0.292E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697509172039E+03 -0.79809E-04 -0.27845E-01115512 0.126E+00 0.115E-01
RMM: 2 -0.697509484558E+03 -0.31252E-03 -0.43835E-03113880 0.151E-01 0.680E-02
RMM: 3 -0.697509505292E+03 -0.20734E-04 -0.55309E-04114186 0.563E-02 0.360E-02
RMM: 4 -0.697509510325E+03 -0.50332E-05 -0.13300E-04113616 0.255E-02 0.102E-02
RMM: 5 -0.697509512671E+03 -0.23459E-05 -0.27431E-05 78109 0.110E-02
302 F= -.69750951E+03 E0= -.69751757E+03 d E =-.301788E-02
curvature: -3.14 expect dE=-0.309E-01 dE for cont linesearch -0.157E-04
trial: gam= 0.83303 g(F)= 0.984E-02 g(S)= 0.000E+00 ort = 0.885E-03 (trialstep = 0.339E+00)
search vector abs. value= 0.120E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697510490622E+03 -0.98030E-03 -0.12672E+00113880 0.269E+00 0.245E-01
RMM: 2 -0.697511890807E+03 -0.14002E-02 -0.19587E-02113880 0.320E-01 0.141E-01
RMM: 3 -0.697511994761E+03 -0.10395E-03 -0.25897E-03115295 0.120E-01 0.707E-02
RMM: 4 -0.697512018362E+03 -0.23602E-04 -0.55751E-04116255 0.524E-02 0.203E-02
RMM: 5 -0.697512027668E+03 -0.93055E-05 -0.10747E-04115369 0.220E-02 0.101E-02
RMM: 6 -0.697512028969E+03 -0.13008E-05 -0.18860E-05 74004 0.943E-03
303 F= -.69751203E+03 E0= -.69752009E+03 d E =-.251630E-02
trial-energy change: -0.002516 1 .order -0.002435 -0.003588 -0.001282
step: 0.4840(harm= 0.5276) dis= 0.00612 next Energy= -697.512309 (dE=-0.280E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697512110264E+03 -0.82596E-04 -0.23113E-01115752 0.115E+00 0.104E-01
RMM: 2 -0.697512366289E+03 -0.25603E-03 -0.35824E-03113880 0.137E-01 0.601E-02
RMM: 3 -0.697512385272E+03 -0.18983E-04 -0.47472E-04115454 0.511E-02 0.303E-02
RMM: 4 -0.697512389408E+03 -0.41363E-05 -0.10116E-04112977 0.223E-02 0.869E-03
RMM: 5 -0.697512390926E+03 -0.15181E-05 -0.18161E-05 73200 0.935E-03
304 F= -.69751239E+03 E0= -.69752046E+03 d E =-.287826E-02
curvature: -2.84 expect dE=-0.235E-01 dE for cont linesearch -0.113E-04
trial: gam= 0.87634 g(F)= 0.827E-02 g(S)= 0.000E+00 ort = 0.691E-03 (trialstep = 0.368E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697513266248E+03 -0.87684E-03 -0.12154E+00113880 0.264E+00 0.239E-01
RMM: 2 -0.697514542740E+03 -0.12765E-02 -0.17991E-02113880 0.310E-01 0.141E-01
RMM: 3 -0.697514620742E+03 -0.78001E-04 -0.23442E-03113998 0.116E-01 0.705E-02
RMM: 4 -0.697514648617E+03 -0.27875E-04 -0.57341E-04116036 0.523E-02 0.216E-02
RMM: 5 -0.697514658308E+03 -0.96909E-05 -0.11506E-04116888 0.224E-02 0.111E-02
RMM: 6 -0.697514659666E+03 -0.13582E-05 -0.19110E-05 74027 0.949E-03
305 F= -.69751466E+03 E0= -.69752274E+03 d E =-.226874E-02
trial-energy change: -0.002269 1 .order -0.002191 -0.003266 -0.001117
step: 0.5149(harm= 0.5593) dis= 0.00596 next Energy= -697.514887 (dE=-0.250E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697514734267E+03 -0.75959E-04 -0.19344E-01116178 0.105E+00 0.953E-02
RMM: 2 -0.697514938347E+03 -0.20408E-03 -0.28744E-03113880 0.124E-01 0.563E-02
RMM: 3 -0.697514950759E+03 -0.12412E-04 -0.37465E-04114042 0.464E-02 0.282E-02
RMM: 4 -0.697514955164E+03 -0.44056E-05 -0.91593E-05112745 0.208E-02
306 F= -.69751496E+03 E0= -.69752304E+03 d E =-.256424E-02
curvature: -3.04 expect dE=-0.252E-01 dE for cont linesearch -0.350E-05
trial: gam= 0.99963 g(F)= 0.828E-02 g(S)= 0.000E+00 ort = 0.342E-03 (trialstep = 0.366E+00)
search vector abs. value= 0.111E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697515653410E+03 -0.70265E-03 -0.12770E+00113904 0.271E+00 0.251E-01
RMM: 2 -0.697517031385E+03 -0.13780E-02 -0.19431E-02113880 0.322E-01 0.145E-01
RMM: 3 -0.697517139862E+03 -0.10848E-03 -0.25692E-03115051 0.120E-01 0.744E-02
RMM: 4 -0.697517165577E+03 -0.25715E-04 -0.56865E-04115535 0.529E-02 0.207E-02
RMM: 5 -0.697517175018E+03 -0.94418E-05 -0.11522E-04117654 0.225E-02 0.105E-02
RMM: 6 -0.697517176179E+03 -0.11601E-05 -0.19230E-05 74167 0.950E-03
307 F= -.69751718E+03 E0= -.69752529E+03 d E =-.222101E-02
trial-energy change: -0.002221 1 .order -0.002103 -0.003153 -0.001054
step: 0.4920(harm= 0.5491) dis= 0.00576 next Energy= -697.517363 (dE=-0.241E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697517248181E+03 -0.73163E-04 -0.15268E-01117966 0.937E-01 0.865E-02
RMM: 2 -0.697517412128E+03 -0.16395E-03 -0.23240E-03113880 0.111E-01 0.498E-02
RMM: 3 -0.697517425191E+03 -0.13063E-04 -0.30969E-04115170 0.416E-02 0.256E-02
RMM: 4 -0.697517428232E+03 -0.30406E-05 -0.68117E-05106879 0.183E-02
308 F= -.69751743E+03 E0= -.69752555E+03 d E =-.247307E-02
curvature: -3.19 expect dE=-0.217E-01 dE for cont linesearch -0.844E-05
trial: gam= 0.78181 g(F)= 0.680E-02 g(S)= 0.000E+00 ort = 0.542E-03 (trialstep = 0.391E+00)
search vector abs. value= 0.754E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697518264719E+03 -0.83953E-03 -0.95971E-01113916 0.236E+00 0.217E-01
RMM: 2 -0.697519317581E+03 -0.10529E-02 -0.14849E-02113880 0.283E-01 0.128E-01
RMM: 3 -0.697519394747E+03 -0.77166E-04 -0.19612E-03113938 0.107E-01 0.661E-02
RMM: 4 -0.697519418503E+03 -0.23756E-04 -0.48114E-04115912 0.481E-02 0.199E-02
RMM: 5 -0.697519426937E+03 -0.84339E-05 -0.99087E-05112785 0.206E-02
309 F= -.69751943E+03 E0= -.69752755E+03 d E =-.199870E-02
trial-energy change: -0.001999 1 .order -0.001861 -0.002824 -0.000898
step: 0.5079(harm= 0.5731) dis= 0.00516 next Energy= -697.519565 (dE=-0.214E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697519545920E+03 -0.12742E-03 -0.86438E-02119418 0.707E-01 0.649E-02
RMM: 2 -0.697519642928E+03 -0.97008E-04 -0.13609E-03113880 0.858E-02 0.385E-02
RMM: 3 -0.697519651072E+03 -0.81446E-05 -0.18550E-04114014 0.328E-02 0.199E-02
RMM: 4 -0.697519653618E+03 -0.25453E-05 -0.45592E-05 95533 0.149E-02
310 F= -.69751965E+03 E0= -.69752778E+03 d E =-.222539E-02
curvature: -2.61 expect dE=-0.173E-01 dE for cont linesearch -0.288E-04
trial: gam= 0.93327 g(F)= 0.663E-02 g(S)= 0.000E+00 ort = 0.912E-03 (trialstep = 0.414E+00)
search vector abs. value= 0.740E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697520178297E+03 -0.52722E-03 -0.11045E+00113916 0.253E+00 0.233E-01
RMM: 2 -0.697521486087E+03 -0.13078E-02 -0.17999E-02113880 0.310E-01 0.134E-01
RMM: 3 -0.697521588291E+03 -0.10220E-03 -0.23919E-03114808 0.117E-01 0.669E-02
RMM: 4 -0.697521615888E+03 -0.27597E-04 -0.54202E-04116562 0.514E-02 0.195E-02
RMM: 5 -0.697521624648E+03 -0.87598E-05 -0.10124E-04114304 0.214E-02 0.101E-02
RMM: 6 -0.697521625885E+03 -0.12369E-05 -0.16955E-05 72679 0.897E-03
311 F= -.69752163E+03 E0= -.69752978E+03 d E =-.197227E-02
trial-energy change: -0.001972 1 .order -0.001880 -0.003101 -0.000659
step: 0.5019(harm= 0.5260) dis= 0.00490 next Energy= -697.521696 (dE=-0.204E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697521659099E+03 -0.34451E-04 -0.49466E-02121146 0.536E-01 0.492E-02
RMM: 2 -0.697521718041E+03 -0.58942E-04 -0.81133E-04113880 0.659E-02 0.284E-02
RMM: 3 -0.697521722801E+03 -0.47601E-05 -0.10913E-04114892 0.249E-02 0.142E-02
RMM: 4 -0.697521724039E+03 -0.12378E-05 -0.23929E-05 73989 0.109E-02
312 F= -.69752172E+03 E0= -.69752988E+03 d E =-.207042E-02
curvature: -2.48 expect dE=-0.157E-01 dE for cont linesearch -0.264E-05
trial: gam= 1.13540 g(F)= 0.633E-02 g(S)= 0.000E+00 ort = 0.281E-03 (trialstep = 0.312E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697522218734E+03 -0.49593E-03 -0.86097E-01113922 0.223E+00 0.206E-01
RMM: 2 -0.697523200680E+03 -0.98195E-03 -0.13572E-02113880 0.269E-01 0.119E-01
RMM: 3 -0.697523278762E+03 -0.78082E-04 -0.17761E-03114131 0.101E-01 0.600E-02
RMM: 4 -0.697523301429E+03 -0.22667E-04 -0.42714E-04116333 0.451E-02 0.181E-02
RMM: 5 -0.697523308331E+03 -0.69026E-05 -0.81140E-05106441 0.192E-02
313 F= -.69752331E+03 E0= -.69753147E+03 d E =-.158429E-02
trial-energy change: -0.001584 1 .order -0.001477 -0.002076 -0.000878
step: 0.4422(harm= 0.5409) dis= 0.00493 next Energy= -697.523499 (dE=-0.177E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697523433599E+03 -0.13217E-03 -0.14984E-01114516 0.930E-01 0.856E-02
RMM: 2 -0.697523607202E+03 -0.17360E-03 -0.23955E-03113880 0.113E-01 0.494E-02
RMM: 3 -0.697523622088E+03 -0.14885E-04 -0.32092E-04114203 0.430E-02 0.251E-02
RMM: 4 -0.697523626346E+03 -0.42578E-05 -0.76887E-05110879 0.192E-02
314 F= -.69752363E+03 E0= -.69753179E+03 d E =-.190231E-02
curvature: -3.39 expect dE=-0.187E-01 dE for cont linesearch -0.494E-04
ZBRENT: increasing intervall
opt : 0.7022 next Energy= -697.523530 (dE=-0.181E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697522897602E+03 0.72449E-03 -0.59787E-01113922 0.186E+00 0.171E-01
RMM: 2 -0.697523586108E+03 -0.68851E-03 -0.94560E-03113880 0.225E-01 0.992E-02
RMM: 3 -0.697523641819E+03 -0.55711E-04 -0.12419E-03114162 0.847E-02 0.504E-02
RMM: 4 -0.697523657976E+03 -0.16156E-04 -0.29926E-04116762 0.377E-02 0.151E-02
RMM: 5 -0.697523662605E+03 -0.46291E-05 -0.54846E-05 95146 0.159E-02
315 F= -.69752366E+03 E0= -.69753183E+03 d E =-.193857E-02
curvature: 6.60 expect dE= 0.842E-01 dE for cont linesearch 0.214E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5465 next Energy= -697.523690 (dE=-0.197E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697523476187E+03 0.18179E-03 -0.21333E-01114024 0.111E+00 0.103E-01
RMM: 2 -0.697523714660E+03 -0.23847E-03 -0.33300E-03113880 0.133E-01 0.587E-02
RMM: 3 -0.697523732196E+03 -0.17536E-04 -0.42659E-04114052 0.498E-02 0.298E-02
RMM: 4 -0.697523737153E+03 -0.49574E-05 -0.10172E-04115044 0.221E-02 0.903E-03
RMM: 5 -0.697523738762E+03 -0.16082E-05 -0.18154E-05 73121 0.937E-03
316 F= -.69752374E+03 E0= -.69753190E+03 d E =-.201472E-02
curvature: -1.97 expect dE=-0.153E-01 dE for cont linesearch -0.105E-04
trial: gam= 1.09758 g(F)= 0.779E-02 g(S)= 0.000E+00 ort = 0.738E-03 (trialstep = 0.277E+00)
search vector abs. value= 0.133E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697524353718E+03 -0.61656E-03 -0.89969E-01113898 0.228E+00 0.209E-01
RMM: 2 -0.697525356581E+03 -0.10029E-02 -0.13839E-02113880 0.272E-01 0.119E-01
RMM: 3 -0.697525436339E+03 -0.79758E-04 -0.17748E-03114023 0.101E-01 0.617E-02
RMM: 4 -0.697525458849E+03 -0.22510E-04 -0.43585E-04115525 0.454E-02 0.181E-02
RMM: 5 -0.697525466228E+03 -0.73783E-05 -0.86601E-05109016 0.196E-02
317 F= -.69752547E+03 E0= -.69753362E+03 d E =-.172747E-02
trial-energy change: -0.001727 1 .order -0.001708 -0.002383 -0.001033
step: 0.4888(harm= 0.4888) dis= 0.00591 next Energy= -697.525842 (dE=-0.210E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697525359237E+03 0.99612E-04 -0.52841E-01113904 0.175E+00 0.160E-01
RMM: 2 -0.697525957303E+03 -0.59807E-03 -0.82160E-03113880 0.210E-01 0.918E-02
RMM: 3 -0.697526007770E+03 -0.50467E-04 -0.10760E-03114068 0.790E-02 0.474E-02
RMM: 4 -0.697526022268E+03 -0.14499E-04 -0.26584E-04115842 0.354E-02 0.140E-02
RMM: 5 -0.697526026649E+03 -0.43807E-05 -0.51959E-05 94096 0.154E-02
318 F= -.69752603E+03 E0= -.69753417E+03 d E =-.228789E-02
curvature: -3.77 expect dE=-0.269E-01 dE for cont linesearch -0.135E-04
trial: gam= 0.80339 g(F)= 0.714E-02 g(S)= 0.000E+00 ort = 0.691E-03 (trialstep = 0.319E+00)
search vector abs. value= 0.939E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697526561256E+03 -0.53899E-03 -0.88766E-01113892 0.227E+00 0.208E-01
RMM: 2 -0.697527597493E+03 -0.10362E-02 -0.14263E-02113880 0.277E-01 0.118E-01
RMM: 3 -0.697527680127E+03 -0.82635E-04 -0.18877E-03114678 0.104E-01 0.600E-02
RMM: 4 -0.697527701567E+03 -0.21439E-04 -0.43437E-04115790 0.461E-02 0.181E-02
RMM: 5 -0.697527708336E+03 -0.67691E-05 -0.84376E-05109347 0.197E-02
319 F= -.69752771E+03 E0= -.69753586E+03 d E =-.168169E-02
trial-energy change: -0.001682 1 .order -0.001555 -0.002457 -0.000654
step: 0.3954(harm= 0.4350) dis= 0.00370 next Energy= -697.527788 (dE=-0.176E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697527780013E+03 -0.78446E-04 -0.50710E-02120174 0.542E-01 0.496E-02
RMM: 2 -0.697527841464E+03 -0.61451E-04 -0.83518E-04113880 0.671E-02 0.284E-02
RMM: 3 -0.697527846869E+03 -0.54057E-05 -0.11504E-04114868 0.256E-02 0.145E-02
RMM: 4 -0.697527848100E+03 -0.12307E-05 -0.25824E-05 74591 0.114E-02
320 F= -.69752785E+03 E0= -.69753601E+03 d E =-.182145E-02
curvature: -2.34 expect dE=-0.107E-01 dE for cont linesearch -0.209E-04
ZBRENT: increasing intervall
opt : 0.5476 next Energy= -697.527815 (dE=-0.179E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697527562159E+03 0.28471E-03 -0.20178E-01114150 0.108E+00 0.992E-02
RMM: 2 -0.697527800458E+03 -0.23830E-03 -0.32534E-03113880 0.132E-01 0.565E-02
RMM: 3 -0.697527819393E+03 -0.18934E-04 -0.42978E-04114727 0.496E-02 0.289E-02
RMM: 4 -0.697527824182E+03 -0.47887E-05 -0.99336E-05114535 0.219E-02
321 F= -.69752782E+03 E0= -.69753599E+03 d E =-.179753E-02
curvature: 3.74 expect dE= 0.368E-01 dE for cont linesearch 0.145E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4447 next Energy= -697.527871 (dE=-0.184E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697527772702E+03 0.46691E-04 -0.91709E-02114534 0.730E-01 0.674E-02
RMM: 2 -0.697527873951E+03 -0.10125E-03 -0.14502E-03113880 0.881E-02 0.370E-02
RMM: 3 -0.697527881318E+03 -0.73672E-05 -0.18705E-04114468 0.329E-02 0.187E-02
RMM: 4 -0.697527883489E+03 -0.21710E-05 -0.43268E-05 92908 0.145E-02
322 F= -.69752788E+03 E0= -.69753604E+03 d E =-.185684E-02
curvature: -0.58 expect dE=-0.343E-02 dE for cont linesearch -0.264E-05
trial: gam= 0.95000 g(F)= 0.589E-02 g(S)= 0.000E+00 ort = 0.652E-03 (trialstep = 0.344E+00)
search vector abs. value= 0.919E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697528164309E+03 -0.28299E-03 -0.98021E-01113886 0.239E+00 0.214E-01
RMM: 2 -0.697529249260E+03 -0.10850E-02 -0.14977E-02113880 0.283E-01 0.123E-01
RMM: 3 -0.697529336280E+03 -0.87020E-04 -0.19291E-03113897 0.106E-01 0.634E-02
RMM: 4 -0.697529361671E+03 -0.25391E-04 -0.47363E-04115515 0.475E-02 0.197E-02
RMM: 5 -0.697529370497E+03 -0.88259E-05 -0.99227E-05115118 0.207E-02
323 F= -.69752937E+03 E0= -.69753755E+03 d E =-.148701E-02
trial-energy change: -0.001487 1 .order -0.001468 -0.002241 -0.000695
step: 0.4990(harm= 0.4990) dis= 0.00494 next Energy= -697.529507 (dE=-0.162E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697529368662E+03 -0.69915E-05 -0.19852E-01114234 0.107E+00 0.962E-02
RMM: 2 -0.697529593876E+03 -0.22521E-03 -0.30778E-03113880 0.128E-01 0.560E-02
RMM: 3 -0.697529613308E+03 -0.19432E-04 -0.40624E-04113935 0.486E-02 0.289E-02
RMM: 4 -0.697529619055E+03 -0.57465E-05 -0.10057E-04115004 0.219E-02 0.887E-03
RMM: 5 -0.697529620692E+03 -0.16368E-05 -0.18819E-05 72687 0.957E-03
324 F= -.69752962E+03 E0= -.69753781E+03 d E =-.173720E-02
curvature: -3.52 expect dE=-0.202E-01 dE for cont linesearch -0.898E-05
trial: gam= 0.81506 g(F)= 0.573E-02 g(S)= 0.000E+00 ort = 0.484E-03 (trialstep = 0.375E+00)
search vector abs. value= 0.676E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697529930209E+03 -0.31115E-03 -0.91363E-01113892 0.231E+00 0.211E-01
RMM: 2 -0.697531041686E+03 -0.11115E-02 -0.15120E-02113880 0.283E-01 0.118E-01
RMM: 3 -0.697531140203E+03 -0.98516E-04 -0.19718E-03114924 0.106E-01 0.604E-02
RMM: 4 -0.697531162618E+03 -0.22416E-04 -0.44508E-04116156 0.467E-02 0.172E-02
RMM: 5 -0.697531169911E+03 -0.72927E-05 -0.85399E-05109149 0.197E-02
325 F= -.69753117E+03 E0= -.69753935E+03 d E =-.154922E-02
trial-energy change: -0.001549 1 .order -0.001433 -0.002299 -0.000567
step: 0.4577(harm= 0.4981) dis= 0.00388 next Energy= -697.531233 (dE=-0.161E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697531219190E+03 -0.56572E-04 -0.44316E-02120192 0.507E-01 0.463E-02
RMM: 2 -0.697531275281E+03 -0.56092E-04 -0.75262E-04113880 0.632E-02 0.261E-02
RMM: 3 -0.697531280799E+03 -0.55173E-05 -0.10243E-04115053 0.241E-02 0.135E-02
RMM: 4 -0.697531281950E+03 -0.11514E-05 -0.22153E-05 72702 0.106E-02
326 F= -.69753128E+03 E0= -.69753946E+03 d E =-.166126E-02
curvature: -2.45 expect dE=-0.115E-01 dE for cont linesearch -0.155E-04
trial: gam= 0.82445 g(F)= 0.471E-02 g(S)= 0.000E+00 ort = 0.653E-03 (trialstep = 0.392E+00)
search vector abs. value= 0.517E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697531553370E+03 -0.27257E-03 -0.73850E-01113910 0.208E+00 0.190E-01
RMM: 2 -0.697532487321E+03 -0.93395E-03 -0.12400E-02113880 0.257E-01 0.108E-01
RMM: 3 -0.697532564354E+03 -0.77033E-04 -0.15297E-03113974 0.948E-02 0.573E-02
RMM: 4 -0.697532582459E+03 -0.18105E-04 -0.37158E-04115923 0.423E-02 0.169E-02
RMM: 5 -0.697532588955E+03 -0.64956E-05 -0.74160E-05103744 0.181E-02
327 F= -.69753259E+03 E0= -.69754076E+03 d E =-.130700E-02
trial-energy change: -0.001307 1 .order -0.001223 -0.002056 -0.000391
step: 0.4597(harm= 0.4837) dis= 0.00361 next Energy= -697.532623 (dE=-0.134E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697532619411E+03 -0.36951E-04 -0.22389E-02124575 0.361E-01 0.330E-02
RMM: 2 -0.697532649031E+03 -0.29620E-04 -0.38815E-04113880 0.456E-02 0.190E-02
RMM: 3 -0.697532651928E+03 -0.28974E-05 -0.51136E-05 99585 0.172E-02
328 F= -.69753265E+03 E0= -.69754083E+03 d E =-.136998E-02
curvature: -2.22 expect dE=-0.743E-02 dE for cont linesearch -0.327E-05
trial: gam= 0.77073 g(F)= 0.335E-02 g(S)= 0.000E+00 ort = 0.276E-03 (trialstep = 0.405E+00)
search vector abs. value= 0.345E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697533082774E+03 -0.43374E-03 -0.50357E-01113922 0.171E+00 0.159E-01
RMM: 2 -0.697533681483E+03 -0.59871E-03 -0.83569E-03113880 0.210E-01 0.901E-02
RMM: 3 -0.697533731342E+03 -0.49859E-04 -0.10527E-03114119 0.783E-02 0.469E-02
RMM: 4 -0.697533745145E+03 -0.13803E-04 -0.25652E-04115697 0.350E-02 0.140E-02
RMM: 5 -0.697533749459E+03 -0.43134E-05 -0.48914E-05 92167 0.150E-02
329 F= -.69753375E+03 E0= -.69754194E+03 d E =-.109753E-02
trial-energy change: -0.001098 1 .order -0.001014 -0.001442 -0.000586
step: 0.5586(harm= 0.6824) dis= 0.00380 next Energy= -697.533865 (dE=-0.121E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697533845312E+03 -0.10017E-03 -0.72304E-02115206 0.646E-01 0.599E-02
RMM: 2 -0.697533932610E+03 -0.87299E-04 -0.12165E-03113880 0.802E-02 0.338E-02
RMM: 3 -0.697533940287E+03 -0.76772E-05 -0.15633E-04114182 0.301E-02 0.177E-02
RMM: 4 -0.697533942390E+03 -0.21021E-05 -0.38165E-05 87127 0.135E-02
330 F= -.69753394E+03 E0= -.69754214E+03 d E =-.129046E-02
curvature: -2.65 expect dE=-0.996E-02 dE for cont linesearch -0.349E-04
trial: gam= 0.97363 g(F)= 0.376E-02 g(S)= 0.000E+00 ort = 0.675E-03 (trialstep = 0.398E+00)
search vector abs. value= 0.378E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697534495499E+03 -0.55521E-03 -0.52879E-01113910 0.175E+00 0.159E-01
RMM: 2 -0.697535143976E+03 -0.64848E-03 -0.87624E-03113880 0.215E-01 0.919E-02
RMM: 3 -0.697535194709E+03 -0.50734E-04 -0.11079E-03114565 0.798E-02 0.464E-02
RMM: 4 -0.697535208180E+03 -0.13471E-04 -0.25813E-04115806 0.354E-02 0.134E-02
RMM: 5 -0.697535212295E+03 -0.41146E-05 -0.49838E-05 91952 0.150E-02
331 F= -.69753521E+03 E0= -.69754341E+03 d E =-.126991E-02
trial-energy change: -0.001270 1 .order -0.001193 -0.001759 -0.000626
step: 0.5396(harm= 0.6182) dis= 0.00418 next Energy= -697.535327 (dE=-0.138E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697535300469E+03 -0.92288E-04 -0.67008E-02116538 0.623E-01 0.565E-02
RMM: 2 -0.697535384523E+03 -0.84055E-04 -0.11294E-03113880 0.773E-02 0.327E-02
RMM: 3 -0.697535391739E+03 -0.72153E-05 -0.14700E-04114690 0.290E-02 0.166E-02
RMM: 4 -0.697535393567E+03 -0.18280E-05 -0.34105E-05 82691 0.129E-02
332 F= -.69753539E+03 E0= -.69754359E+03 d E =-.145118E-02
curvature: -2.31 expect dE=-0.954E-02 dE for cont linesearch -0.219E-04
trial: gam= 1.22177 g(F)= 0.414E-02 g(S)= 0.000E+00 ort = 0.598E-03 (trialstep = 0.260E+00)
search vector abs. value= 0.620E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697535897387E+03 -0.50565E-03 -0.36812E-01113916 0.146E+00 0.132E-01
RMM: 2 -0.697536352333E+03 -0.45495E-03 -0.60500E-03113880 0.178E-01 0.771E-02
RMM: 3 -0.697536386544E+03 -0.34212E-04 -0.75714E-04114361 0.662E-02 0.396E-02
RMM: 4 -0.697536395858E+03 -0.93133E-05 -0.17850E-04115455 0.294E-02 0.121E-02
RMM: 5 -0.697536398940E+03 -0.30821E-05 -0.35261E-05 82222 0.127E-02
333 F= -.69753640E+03 E0= -.69754459E+03 d E =-.100537E-02
trial-energy change: -0.001005 1 .order -0.000943 -0.001265 -0.000620
step: 0.3926(harm= 0.5098) dis= 0.00410 next Energy= -697.536566 (dE=-0.117E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697536533189E+03 -0.13733E-03 -0.96224E-02114414 0.747E-01 0.674E-02
RMM: 2 -0.697536653285E+03 -0.12010E-03 -0.15981E-03113880 0.917E-02 0.393E-02
RMM: 3 -0.697536662897E+03 -0.96125E-05 -0.20407E-04114404 0.344E-02 0.202E-02
RMM: 4 -0.697536665532E+03 -0.26350E-05 -0.48578E-05 97064 0.153E-02
334 F= -.69753667E+03 E0= -.69754486E+03 d E =-.127197E-02
curvature: -2.53 expect dE=-0.719E-02 dE for cont linesearch -0.484E-04
ZBRENT: increasing intervall
opt : 0.6580 next Energy= -697.536610 (dE=-0.122E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697536172470E+03 0.49043E-03 -0.38420E-01113898 0.149E+00 0.135E-01
RMM: 2 -0.697536649456E+03 -0.47699E-03 -0.63264E-03113880 0.182E-01 0.790E-02
RMM: 3 -0.697536685482E+03 -0.36025E-04 -0.79243E-04114359 0.677E-02 0.407E-02
RMM: 4 -0.697536695340E+03 -0.98584E-05 -0.18771E-04115616 0.301E-02 0.123E-02
RMM: 5 -0.697536698562E+03 -0.32218E-05 -0.36844E-05 83507 0.129E-02
335 F= -.69753670E+03 E0= -.69754489E+03 d E =-.130500E-02
curvature: 2.91 expect dE= 0.252E-01 dE for cont linesearch 0.889E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5099 next Energy= -697.536729 (dE=-0.134E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697536604498E+03 0.90842E-04 -0.11918E-01114036 0.832E-01 0.752E-02
RMM: 2 -0.697536748247E+03 -0.14375E-03 -0.19319E-03113880 0.101E-01 0.435E-02
RMM: 3 -0.697536758056E+03 -0.98083E-05 -0.23508E-04114241 0.370E-02 0.223E-02
RMM: 4 -0.697536760636E+03 -0.25801E-05 -0.54990E-05100983 0.164E-02
336 F= -.69753676E+03 E0= -.69754495E+03 d E =-.136707E-02
curvature: -2.09 expect dE=-0.998E-02 dE for cont linesearch -0.118E-04
trial: gam= 1.27095 g(F)= 0.477E-02 g(S)= 0.000E+00 ort = 0.591E-03 (trialstep = 0.181E+00)
search vector abs. value= 0.106E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697537118629E+03 -0.36057E-03 -0.31418E-01113922 0.135E+00 0.123E-01
RMM: 2 -0.697537501202E+03 -0.38257E-03 -0.51514E-03113880 0.164E-01 0.686E-02
RMM: 3 -0.697537532632E+03 -0.31430E-04 -0.62555E-04114576 0.602E-02 0.350E-02
RMM: 4 -0.697537539801E+03 -0.71686E-05 -0.14195E-04114323 0.265E-02 0.989E-03
RMM: 5 -0.697537542222E+03 -0.24210E-05 -0.27536E-05 77374 0.114E-02
337 F= -.69753754E+03 E0= -.69754574E+03 d E =-.781586E-03
trial-energy change: -0.000782 1 .order -0.000791 -0.000997 -0.000584
step: 0.4363(harm= 0.4363) dis= 0.00593 next Energy= -697.537965 (dE=-0.120E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697537292735E+03 0.24707E-03 -0.63259E-01113892 0.191E+00 0.174E-01
RMM: 2 -0.697538078241E+03 -0.78551E-03 -0.10471E-02113880 0.233E-01 0.985E-02
RMM: 3 -0.697538145839E+03 -0.67599E-04 -0.12969E-03114744 0.864E-02 0.503E-02
RMM: 4 -0.697538161743E+03 -0.15903E-04 -0.29508E-04115373 0.381E-02 0.141E-02
RMM: 5 -0.697538166957E+03 -0.52147E-05 -0.58558E-05 97166 0.163E-02
338 F= -.69753817E+03 E0= -.69754638E+03 d E =-.140632E-02
curvature: -4.20 expect dE=-0.198E-01 dE for cont linesearch -0.369E-04
ZBRENT: extrapolating
opt : 0.5452 next Energy= -697.538220 (dE=-0.146E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697538102186E+03 0.59557E-04 -0.11492E-01115068 0.814E-01 0.742E-02
RMM: 2 -0.697538246943E+03 -0.14476E-03 -0.19211E-03113880 0.100E-01 0.421E-02
RMM: 3 -0.697538260087E+03 -0.13144E-04 -0.24247E-04114924 0.373E-02 0.215E-02
RMM: 4 -0.697538263092E+03 -0.30044E-05 -0.54553E-05100954 0.164E-02
339 F= -.69753826E+03 E0= -.69754648E+03 d E =-.150246E-02
curvature: -5.99 expect dE=-0.389E-01 dE for cont linesearch -0.260E-07
trial: gam= 1.10881 g(F)= 0.648E-02 g(S)= 0.000E+00 ort = 0.215E-04 (trialstep = 0.196E+00)
search vector abs. value= 0.137E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697538728140E+03 -0.46805E-03 -0.48016E-01113898 0.167E+00 0.153E-01
RMM: 2 -0.697539327815E+03 -0.59968E-03 -0.80667E-03113880 0.205E-01 0.874E-02
RMM: 3 -0.697539378025E+03 -0.50210E-04 -0.98167E-04114331 0.755E-02 0.460E-02
RMM: 4 -0.697539390106E+03 -0.12082E-04 -0.23004E-04115077 0.335E-02 0.133E-02
RMM: 5 -0.697539394257E+03 -0.41505E-05 -0.46858E-05 90287 0.145E-02
340 F= -.69753939E+03 E0= -.69754763E+03 d E =-.113117E-02
trial-energy change: -0.001131 1 .order -0.001045 -0.001278 -0.000813
step: 0.3190(harm= 0.5396) dis= 0.00486 next Energy= -697.539669 (dE=-0.141E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697539600539E+03 -0.21043E-03 -0.18751E-01113994 0.104E+00 0.956E-02
RMM: 2 -0.697539835220E+03 -0.23468E-03 -0.31670E-03113880 0.129E-01 0.543E-02
RMM: 3 -0.697539855771E+03 -0.20551E-04 -0.39118E-04114368 0.477E-02 0.285E-02
RMM: 4 -0.697539860721E+03 -0.49498E-05 -0.91863E-05113226 0.212E-02
341 F= -.69753986E+03 E0= -.69754811E+03 d E =-.159763E-02
curvature: -3.34 expect dE=-0.103E-01 dE for cont linesearch -0.151E-03
ZBRENT: increasing intervall
opt : 0.5642 next Energy= -697.540066 (dE=-0.180E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697539198295E+03 0.65748E-03 -0.74933E-01113892 0.208E+00 0.191E-01
RMM: 2 -0.697540136175E+03 -0.93788E-03 -0.12591E-02113880 0.256E-01 0.109E-01
RMM: 3 -0.697540214572E+03 -0.78397E-04 -0.15321E-03114318 0.944E-02 0.575E-02
RMM: 4 -0.697540233564E+03 -0.18992E-04 -0.35977E-04115087 0.419E-02 0.165E-02
RMM: 5 -0.697540240198E+03 -0.66337E-05 -0.74304E-05103928 0.181E-02
342 F= -.69754024E+03 E0= -.69754851E+03 d E =-.197711E-02
curvature: -4.55 expect dE=-0.310E-01 dE for cont linesearch -0.607E-05
trial: gam= 1.14414 g(F)= 0.681E-02 g(S)= 0.000E+00 ort =-0.428E-03 (trialstep = 0.200E+00)
search vector abs. value= 0.186E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697540402754E+03 -0.16919E-03 -0.67827E-01113892 0.198E+00 0.179E-01
RMM: 2 -0.697541248538E+03 -0.84578E-03 -0.11241E-02113880 0.242E-01 0.102E-01
RMM: 3 -0.697541321822E+03 -0.73284E-04 -0.14035E-03114659 0.900E-02 0.523E-02
RMM: 4 -0.697541339573E+03 -0.17751E-04 -0.31924E-04115275 0.396E-02 0.152E-02
RMM: 5 -0.697541345524E+03 -0.59512E-05 -0.64797E-05 99740 0.171E-02
343 F= -.69754135E+03 E0= -.69754962E+03 d E =-.110533E-02
trial-energy change: -0.001105 1 .order -0.001004 -0.001262 -0.000747
step: 0.3035(harm= 0.4890) dis= 0.00541 next Energy= -697.541554 (dE=-0.131E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697541464701E+03 -0.12513E-03 -0.18352E-01115332 0.103E+00 0.931E-02
RMM: 2 -0.697541695668E+03 -0.23097E-03 -0.30670E-03113880 0.126E-01 0.531E-02
RMM: 3 -0.697541716322E+03 -0.20654E-04 -0.38711E-04114739 0.472E-02 0.272E-02
RMM: 4 -0.697541721329E+03 -0.50066E-05 -0.87958E-05112496 0.208E-02
344 F= -.69754172E+03 E0= -.69755000E+03 d E =-.148113E-02
curvature: -4.23 expect dE=-0.176E-01 dE for cont linesearch -0.124E-03
ZBRENT: increasing intervall
opt : 0.5112 next Energy= -697.541913 (dE=-0.167E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697541052753E+03 0.66357E-03 -0.73311E-01113898 0.206E+00 0.186E-01
RMM: 2 -0.697541974143E+03 -0.92139E-03 -0.12166E-02113880 0.251E-01 0.107E-01
RMM: 3 -0.697542052979E+03 -0.78836E-04 -0.15093E-03114640 0.933E-02 0.549E-02
RMM: 4 -0.697542072346E+03 -0.19367E-04 -0.34518E-04115472 0.410E-02 0.158E-02
RMM: 5 -0.697542078688E+03 -0.63429E-05 -0.68977E-05101374 0.176E-02
345 F= -.69754208E+03 E0= -.69755037E+03 d E =-.183849E-02
curvature: -6.54 expect dE=-0.487E-01 dE for cont linesearch -0.393E-06
trial: gam= 0.96195 g(F)= 0.745E-02 g(S)= 0.000E+00 ort =-0.106E-03 (trialstep = 0.262E+00)
search vector abs. value= 0.179E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697542047860E+03 0.24486E-04 -0.11389E+00113880 0.257E+00 0.229E-01
RMM: 2 -0.697543453205E+03 -0.14053E-02 -0.18684E-02113880 0.313E-01 0.132E-01
RMM: 3 -0.697543563656E+03 -0.11045E-03 -0.23389E-03114533 0.117E-01 0.659E-02
RMM: 4 -0.697543592578E+03 -0.28922E-04 -0.54287E-04115343 0.517E-02 0.187E-02
RMM: 5 -0.697543602789E+03 -0.10211E-04 -0.11280E-04117868 0.223E-02 0.107E-02
RMM: 6 -0.697543603758E+03 -0.96999E-06 -0.16753E-05 72099 0.923E-03
346 F= -.69754360E+03 E0= -.69755190E+03 d E =-.152507E-02
trial-energy change: -0.001525 1 .order -0.001420 -0.001926 -0.000913
step: 0.3853(harm= 0.4983) dis= 0.00669 next Energy= -697.543830 (dE=-0.175E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697543598915E+03 0.38737E-05 -0.25212E-01114588 0.121E+00 0.108E-01
RMM: 2 -0.697543910815E+03 -0.31190E-03 -0.41457E-03113880 0.147E-01 0.623E-02
RMM: 3 -0.697543934964E+03 -0.24150E-04 -0.51749E-04114560 0.548E-02 0.312E-02
RMM: 4 -0.697543941167E+03 -0.62025E-05 -0.11994E-04114631 0.243E-02 0.887E-03
RMM: 5 -0.697543943124E+03 -0.19568E-05 -0.22589E-05 75208 0.104E-02
347 F= -.69754394E+03 E0= -.69755225E+03 d E =-.186444E-02
curvature: -4.68 expect dE=-0.229E-01 dE for cont linesearch -0.516E-04
ZBRENT: increasing intervall
opt : 0.6319 next Energy= -697.543777 (dE=-0.170E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697542534849E+03 0.14063E-02 -0.10086E+00113880 0.241E+00 0.216E-01
RMM: 2 -0.697543779987E+03 -0.12451E-02 -0.16559E-02113880 0.295E-01 0.124E-01
RMM: 3 -0.697543877234E+03 -0.97247E-04 -0.20700E-03114498 0.110E-01 0.620E-02
RMM: 4 -0.697543902996E+03 -0.25763E-04 -0.48305E-04115449 0.487E-02 0.176E-02
RMM: 5 -0.697543912017E+03 -0.90204E-05 -0.99864E-05113619 0.210E-02
348 F= -.69754391E+03 E0= -.69755223E+03 d E =-.183333E-02
curvature: 15.10 expect dE= 0.215E+00 dE for cont linesearch 0.588E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4710 next Energy= -697.544003 (dE=-0.192E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697543465075E+03 0.43792E-03 -0.42810E-01113904 0.157E+00 0.141E-01
RMM: 2 -0.697543986770E+03 -0.52170E-03 -0.69822E-03113880 0.191E-01 0.810E-02
RMM: 3 -0.697544025416E+03 -0.38646E-04 -0.85143E-04114359 0.705E-02 0.405E-02
RMM: 4 -0.697544035630E+03 -0.10214E-04 -0.19806E-04115100 0.312E-02 0.115E-02
RMM: 5 -0.697544039506E+03 -0.38768E-05 -0.40002E-05 84682 0.133E-02
349 F= -.69754404E+03 E0= -.69755235E+03 d E =-.196082E-02
curvature: -1.55 expect dE=-0.111E-01 dE for cont linesearch -0.739E-05
trial: gam= 1.02362 g(F)= 0.718E-02 g(S)= 0.000E+00 ort = 0.925E-03 (trialstep = 0.277E+00)
search vector abs. value= 0.197E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697543760348E+03 0.27528E-03 -0.13818E+00113880 0.282E+00 0.254E-01
RMM: 2 -0.697545413977E+03 -0.16536E-02 -0.22253E-02113880 0.341E-01 0.146E-01
RMM: 3 -0.697545543073E+03 -0.12910E-03 -0.27668E-03114462 0.127E-01 0.741E-02
RMM: 4 -0.697545577107E+03 -0.34035E-04 -0.64227E-04115251 0.560E-02 0.221E-02
RMM: 5 -0.697545589395E+03 -0.12288E-04 -0.13513E-04121562 0.242E-02 0.120E-02
RMM: 6 -0.697545590703E+03 -0.13073E-05 -0.20011E-05 74592 0.100E-02
350 F= -.69754559E+03 E0= -.69755391E+03 d E =-.155120E-02
trial-energy change: -0.001551 1 .order -0.001572 -0.002247 -0.000896
step: 0.4600(harm= 0.4600) dis= 0.00840 next Energy= -697.545908 (dE=-0.187E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697545160297E+03 0.42910E-03 -0.60892E-01113898 0.187E+00 0.168E-01
RMM: 2 -0.697545895196E+03 -0.73490E-03 -0.98769E-03113880 0.227E-01 0.969E-02
RMM: 3 -0.697545954096E+03 -0.58900E-04 -0.12405E-03114579 0.847E-02 0.494E-02
RMM: 4 -0.697545969473E+03 -0.15377E-04 -0.28719E-04115315 0.374E-02 0.147E-02
RMM: 5 -0.697545974758E+03 -0.52850E-05 -0.58600E-05 96260 0.162E-02
351 F= -.69754597E+03 E0= -.69755430E+03 d E =-.193525E-02
curvature: -5.57 expect dE=-0.360E-01 dE for cont linesearch -0.104E-05
trial: gam= 0.84930 g(F)= 0.648E-02 g(S)= 0.000E+00 ort = 0.192E-03 (trialstep = 0.313E+00)
search vector abs. value= 0.149E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697545837771E+03 0.13170E-03 -0.13449E+00113880 0.278E+00 0.254E-01
RMM: 2 -0.697547437243E+03 -0.15995E-02 -0.21922E-02113880 0.339E-01 0.144E-01
RMM: 3 -0.697547570674E+03 -0.13343E-03 -0.27338E-03114303 0.126E-01 0.737E-02
RMM: 4 -0.697547606395E+03 -0.35721E-04 -0.65082E-04115202 0.562E-02 0.210E-02
RMM: 5 -0.697547618468E+03 -0.12073E-04 -0.13701E-04121798 0.242E-02 0.115E-02
RMM: 6 -0.697547619670E+03 -0.12028E-05 -0.20080E-05 74980 0.101E-02
352 F= -.69754762E+03 E0= -.69755596E+03 d E =-.164491E-02
trial-energy change: -0.001645 1 .order -0.001548 -0.002080 -0.001017
step: 0.4769(harm= 0.6129) dis= 0.00732 next Energy= -697.547899 (dE=-0.192E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697547546324E+03 0.72143E-04 -0.36701E-01114444 0.145E+00 0.133E-01
RMM: 2 -0.697547983479E+03 -0.43715E-03 -0.59926E-03113880 0.177E-01 0.754E-02
RMM: 3 -0.697548019535E+03 -0.36056E-04 -0.74502E-04114315 0.658E-02 0.387E-02
RMM: 4 -0.697548029055E+03 -0.95197E-05 -0.17726E-04114667 0.293E-02 0.110E-02
RMM: 5 -0.697548032113E+03 -0.30587E-05 -0.35512E-05 82594 0.126E-02
353 F= -.69754803E+03 E0= -.69755638E+03 d E =-.205736E-02
curvature: -5.45 expect dE=-0.304E-01 dE for cont linesearch -0.504E-04
ZBRENT: increasing intervall
opt : 0.8042 next Energy= -697.547738 (dE=-0.176E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697545985115E+03 0.20439E-02 -0.14682E+00113880 0.290E+00 0.266E-01
RMM: 2 -0.697547728589E+03 -0.17435E-02 -0.23908E-02113880 0.354E-01 0.151E-01
RMM: 3 -0.697547873673E+03 -0.14508E-03 -0.29795E-03114286 0.132E-01 0.769E-02
RMM: 4 -0.697547912969E+03 -0.39296E-04 -0.71096E-04115251 0.586E-02 0.219E-02
RMM: 5 -0.697547926139E+03 -0.13170E-04 -0.14948E-04122678 0.253E-02 0.120E-02
RMM: 6 -0.697547927436E+03 -0.12966E-05 -0.21621E-05 76383 0.104E-02
354 F= -.69754793E+03 E0= -.69755629E+03 d E =-.195268E-02
curvature: 31.80 expect dE= 0.551E+00 dE for cont linesearch 0.126E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5835 next Energy= -697.548095 (dE=-0.212E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697547254581E+03 0.67156E-03 -0.66629E-01113886 0.195E+00 0.179E-01
RMM: 2 -0.697548041603E+03 -0.78702E-03 -0.10832E-02113880 0.238E-01 0.101E-01
RMM: 3 -0.697548107004E+03 -0.65402E-04 -0.13369E-03114230 0.883E-02 0.519E-02
RMM: 4 -0.697548124383E+03 -0.17378E-04 -0.31654E-04114947 0.393E-02 0.148E-02
RMM: 5 -0.697548130482E+03 -0.60997E-05 -0.66413E-05 99462 0.170E-02
355 F= -.69754813E+03 E0= -.69755648E+03 d E =-.215572E-02
curvature: -1.58 expect dE=-0.131E-01 dE for cont linesearch -0.665E-05
trial: gam= 1.37834 g(F)= 0.830E-02 g(S)= 0.000E+00 ort = 0.792E-03 (trialstep = 0.186E+00)
search vector abs. value= 0.293E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697548309123E+03 -0.18474E-03 -0.93198E-01113886 0.231E+00 0.212E-01
RMM: 2 -0.697549399537E+03 -0.10904E-02 -0.14987E-02113880 0.280E-01 0.120E-01
RMM: 3 -0.697549486536E+03 -0.87000E-04 -0.18406E-03114077 0.104E-01 0.627E-02
RMM: 4 -0.697549508881E+03 -0.22345E-04 -0.44040E-04114969 0.462E-02 0.187E-02
RMM: 5 -0.697549517403E+03 -0.85218E-05 -0.93523E-05110781 0.200E-02
356 F= -.69754952E+03 E0= -.69755789E+03 d E =-.138692E-02
trial-energy change: -0.001387 1 .order -0.001378 -0.001751 -0.001004
step: 0.4372(harm= 0.4372) dis= 0.00941 next Energy= -697.550184 (dE=-0.205E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697548337401E+03 0.11715E-02 -0.16901E+00113880 0.311E+00 0.285E-01
RMM: 2 -0.697550337248E+03 -0.19998E-02 -0.27403E-02113880 0.379E-01 0.162E-01
RMM: 3 -0.697550505011E+03 -0.16776E-03 -0.34223E-03114155 0.141E-01 0.846E-02
RMM: 4 -0.697550548684E+03 -0.43673E-04 -0.81923E-04115053 0.631E-02 0.252E-02
RMM: 5 -0.697550564888E+03 -0.16204E-04 -0.17727E-04124282 0.275E-02 0.137E-02
RMM: 6 -0.697550566326E+03 -0.14388E-05 -0.24816E-05 79028 0.112E-02
357 F= -.69755057E+03 E0= -.69755897E+03 d E =-.243584E-02
curvature: -6.81 expect dE=-0.506E-01 dE for cont linesearch -0.895E-04
ZBRENT: increasing intervall
opt : 0.9387 next Energy= -697.549832 (dE=-0.170E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697541055176E+03 0.95097E-02 -0.67575E+00113880 0.622E+00 0.569E-01
RMM: 2 -0.697549010632E+03 -0.79555E-02 -0.10904E-01113880 0.756E-01 0.324E-01
RMM: 3 -0.697549653465E+03 -0.64283E-03 -0.13503E-02114109 0.281E-01 0.169E-01
RMM: 4 -0.697549824553E+03 -0.17109E-03 -0.32494E-03115088 0.125E-01 0.507E-02
RMM: 5 -0.697549888769E+03 -0.64216E-04 -0.69662E-04124490 0.544E-02 0.276E-02
RMM: 6 -0.697549894776E+03 -0.60068E-05 -0.97510E-05106402 0.223E-02
358 F= -.69754989E+03 E0= -.69755835E+03 d E =-.176429E-02
curvature: 55.91 expect dE= 0.185E+01 dE for cont linesearch 0.655E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5630 next Energy= -697.550690 (dE=-0.256E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697545764546E+03 0.41242E-02 -0.37873E+00113880 0.466E+00 0.427E-01
RMM: 2 -0.697550235880E+03 -0.44713E-02 -0.61411E-02113880 0.567E-01 0.242E-01
RMM: 3 -0.697550611952E+03 -0.37607E-03 -0.76103E-03114118 0.211E-01 0.127E-01
RMM: 4 -0.697550707071E+03 -0.95119E-04 -0.18075E-03114912 0.940E-02 0.378E-02
RMM: 5 -0.697550744285E+03 -0.37214E-04 -0.39439E-04124471 0.409E-02 0.206E-02
RMM: 6 -0.697550747939E+03 -0.36544E-05 -0.54392E-05 96825 0.168E-02
359 F= -.69755075E+03 E0= -.69755916E+03 d E =-.261746E-02
curvature: -1.05 expect dE=-0.118E-01 dE for cont linesearch -0.460E-05
trial: gam= 1.25912 g(F)= 0.112E-01 g(S)= 0.000E+00 ort = 0.113E-02 (trialstep = 0.160E+00)
search vector abs. value= 0.478E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697550835007E+03 -0.90723E-04 -0.11387E+00113880 0.256E+00 0.232E-01
RMM: 2 -0.697552191903E+03 -0.13569E-02 -0.18281E-02113880 0.310E-01 0.131E-01
RMM: 3 -0.697552306185E+03 -0.11428E-03 -0.22818E-03114358 0.116E-01 0.666E-02
RMM: 4 -0.697552336705E+03 -0.30520E-04 -0.53893E-04115526 0.512E-02 0.194E-02
RMM: 5 -0.697552346781E+03 -0.10076E-04 -0.10985E-04117071 0.220E-02 0.108E-02
RMM: 6 -0.697552347896E+03 -0.11153E-05 -0.16218E-05 71846 0.909E-03
360 F= -.69755235E+03 E0= -.69756075E+03 d E =-.159996E-02
trial-energy change: -0.001600 1 .order -0.001626 -0.002028 -0.001225
step: 0.4046(harm= 0.4046) dis= 0.01138 next Energy= -697.553308 (dE=-0.256E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697550014333E+03 0.23324E-02 -0.26516E+00113880 0.390E+00 0.353E-01
RMM: 2 -0.697553189522E+03 -0.31752E-02 -0.42757E-02113880 0.474E-01 0.201E-01
RMM: 3 -0.697553457727E+03 -0.26820E-03 -0.53683E-03114427 0.177E-01 0.102E-01
RMM: 4 -0.697553529812E+03 -0.72085E-04 -0.12679E-03115637 0.784E-02 0.298E-02
RMM: 5 -0.697553553588E+03 -0.23776E-04 -0.25944E-04123898 0.337E-02 0.167E-02
RMM: 6 -0.697553556102E+03 -0.25140E-05 -0.36815E-05 87262 0.137E-02
361 F= -.69755356E+03 E0= -.69756194E+03 d E =-.280816E-02
curvature: -7.65 expect dE=-0.569E-01 dE for cont linesearch -0.297E-04
trial: gam= 0.52807 g(F)= 0.744E-02 g(S)= 0.000E+00 ort = 0.136E-02 (trialstep = 0.209E+00)
search vector abs. value= 0.142E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697554226071E+03 -0.67248E-03 -0.57956E-01114306 0.183E+00 0.164E-01
RMM: 2 -0.697554929682E+03 -0.70361E-03 -0.94161E-03113880 0.223E-01 0.939E-02
RMM: 3 -0.697554987852E+03 -0.58170E-04 -0.12062E-03114563 0.840E-02 0.462E-02
RMM: 4 -0.697555004910E+03 -0.17058E-04 -0.28454E-04116440 0.371E-02 0.137E-02
RMM: 5 -0.697555009513E+03 -0.46028E-05 -0.52401E-05 93267 0.157E-02
362 F= -.69755501E+03 E0= -.69756341E+03 d E =-.145341E-02
trial-energy change: -0.001453 1 .order -0.001374 -0.001707 -0.001040
step: 0.3558(harm= 0.5351) dis= 0.00527 next Energy= -697.555402 (dE=-0.185E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697555246050E+03 -0.24114E-03 -0.28576E-01115200 0.128E+00 0.115E-01
RMM: 2 -0.697555595743E+03 -0.34969E-03 -0.46736E-03113880 0.157E-01 0.659E-02
RMM: 3 -0.697555626015E+03 -0.30272E-04 -0.60558E-04114603 0.594E-02 0.324E-02
RMM: 4 -0.697555634730E+03 -0.87151E-05 -0.14244E-04115960 0.263E-02 0.961E-03
RMM: 5 -0.697555636954E+03 -0.22245E-05 -0.25756E-05 76880 0.112E-02
363 F= -.69755564E+03 E0= -.69756404E+03 d E =-.208085E-02
curvature: -3.25 expect dE=-0.134E-01 dE for cont linesearch -0.183E-03
ZBRENT: increasing intervall
opt : 0.6493 next Energy= -697.555839 (dE=-0.228E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697554387432E+03 0.12473E-02 -0.11417E+00113904 0.257E+00 0.231E-01
RMM: 2 -0.697555773048E+03 -0.13856E-02 -0.18547E-02113880 0.313E-01 0.132E-01
RMM: 3 -0.697555888364E+03 -0.11532E-03 -0.23761E-03114531 0.118E-01 0.645E-02
RMM: 4 -0.697555922377E+03 -0.34012E-04 -0.56163E-04116397 0.522E-02 0.191E-02
RMM: 5 -0.697555931938E+03 -0.95614E-05 -0.10755E-04117169 0.222E-02 0.105E-02
RMM: 6 -0.697555933093E+03 -0.11547E-05 -0.17156E-05 72192 0.933E-03
364 F= -.69755593E+03 E0= -.69756435E+03 d E =-.237699E-02
curvature: -3.59 expect dE=-0.480E-01 dE for cont linesearch -0.497E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5521 next Energy= -697.556001 (dE=-0.245E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697555811630E+03 0.12031E-03 -0.12510E-01115320 0.849E-01 0.767E-02
RMM: 2 -0.697555961047E+03 -0.14942E-03 -0.20134E-03113880 0.103E-01 0.435E-02
RMM: 3 -0.697555973114E+03 -0.12067E-04 -0.25444E-04114434 0.387E-02 0.213E-02
RMM: 4 -0.697555976641E+03 -0.35272E-05 -0.59585E-05103832 0.171E-02
365 F= -.69755598E+03 E0= -.69756439E+03 d E =-.242054E-02
curvature: -4.93 expect dE=-0.449E-01 dE for cont linesearch -0.207E-04
trial: gam= 1.39878 g(F)= 0.910E-02 g(S)= 0.000E+00 ort = 0.773E-03 (trialstep = 0.136E+00)
search vector abs. value= 0.290E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697556480567E+03 -0.50745E-03 -0.49322E-01114051 0.168E+00 0.151E-01
RMM: 2 -0.697557046694E+03 -0.56613E-03 -0.77591E-03113880 0.203E-01 0.858E-02
RMM: 3 -0.697557093696E+03 -0.47002E-04 -0.97976E-04114333 0.759E-02 0.433E-02
RMM: 4 -0.697557107006E+03 -0.13311E-04 -0.23284E-04115393 0.337E-02 0.133E-02
RMM: 5 -0.697557111399E+03 -0.43930E-05 -0.46712E-05 89834 0.146E-02
366 F= -.69755711E+03 E0= -.69756554E+03 d E =-.113476E-02
trial-energy change: -0.001135 1 .order -0.001145 -0.001388 -0.000902
step: 0.3891(harm= 0.3891) dis= 0.00853 next Energy= -697.557957 (dE=-0.198E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697556173861E+03 0.93315E-03 -0.16970E+00113880 0.312E+00 0.281E-01
RMM: 2 -0.697558158294E+03 -0.19844E-02 -0.26955E-02113880 0.377E-01 0.161E-01
RMM: 3 -0.697558328724E+03 -0.17043E-03 -0.34417E-03114404 0.142E-01 0.813E-02
RMM: 4 -0.697558377814E+03 -0.49090E-04 -0.82450E-04115855 0.631E-02 0.247E-02
RMM: 5 -0.697558393502E+03 -0.15688E-04 -0.16737E-04122933 0.272E-02 0.137E-02
RMM: 6 -0.697558395253E+03 -0.17512E-05 -0.24784E-05 79289 0.112E-02
367 F= -.69755840E+03 E0= -.69756686E+03 d E =-.241861E-02
curvature: -5.54 expect dE=-0.380E-01 dE for cont linesearch -0.134E-03
ZBRENT: increasing intervall
opt : 0.8946 next Energy= -697.557730 (dE=-0.175E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697548998609E+03 0.93949E-02 -0.67852E+00113880 0.625E+00 0.562E-01
RMM: 2 -0.697556904800E+03 -0.79062E-02 -0.10744E-01113880 0.752E-01 0.321E-01
RMM: 3 -0.697557566061E+03 -0.66126E-03 -0.13629E-02114381 0.283E-01 0.163E-01
RMM: 4 -0.697557757320E+03 -0.19126E-03 -0.32697E-03115799 0.125E-01 0.496E-02
RMM: 5 -0.697557819640E+03 -0.62320E-04 -0.66291E-04123994 0.541E-02 0.275E-02
RMM: 6 -0.697557826538E+03 -0.68976E-05 -0.97252E-05105968 0.222E-02
368 F= -.69755783E+03 E0= -.69756636E+03 d E =-.184990E-02
curvature: 27.51 expect dE= 0.802E+00 dE for cont linesearch 0.330E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5457 next Energy= -697.558602 (dE=-0.263E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697554471167E+03 0.33485E-02 -0.32289E+00113880 0.431E+00 0.388E-01
RMM: 2 -0.697558220873E+03 -0.37497E-02 -0.50960E-02113880 0.519E-01 0.221E-01
RMM: 3 -0.697558538451E+03 -0.31758E-03 -0.64651E-03114379 0.195E-01 0.112E-01
RMM: 4 -0.697558627237E+03 -0.88786E-04 -0.15353E-03115610 0.863E-02 0.340E-02
RMM: 5 -0.697558656990E+03 -0.29753E-04 -0.31596E-04123862 0.373E-02 0.190E-02
RMM: 6 -0.697558660190E+03 -0.31997E-05 -0.45403E-05 93104 0.153E-02
369 F= -.69755866E+03 E0= -.69756715E+03 d E =-.268355E-02
curvature: -1.73 expect dE=-0.185E-01 dE for cont linesearch -0.591E-05
trial: gam= 1.00464 g(F)= 0.107E-01 g(S)= 0.000E+00 ort = 0.996E-03 (trialstep = 0.207E+00)
search vector abs. value= 0.305E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697558917149E+03 -0.26016E-03 -0.12094E+00113880 0.263E+00 0.244E-01
RMM: 2 -0.697560318411E+03 -0.14013E-02 -0.19606E-02113880 0.321E-01 0.136E-01
RMM: 3 -0.697560436572E+03 -0.11816E-03 -0.24391E-03114353 0.119E-01 0.701E-02
RMM: 4 -0.697560468407E+03 -0.31836E-04 -0.58407E-04115274 0.531E-02 0.200E-02
RMM: 5 -0.697560479104E+03 -0.10697E-04 -0.11876E-04119072 0.228E-02 0.110E-02
RMM: 6 -0.697560480247E+03 -0.11432E-05 -0.17498E-05 72616 0.946E-03
370 F= -.69756048E+03 E0= -.69756896E+03 d E =-.182006E-02
trial-energy change: -0.001820 1 .order -0.001841 -0.002427 -0.001255
step: 0.4293(harm= 0.4293) dis= 0.01014 next Energy= -697.561173 (dE=-0.251E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697559527225E+03 0.95188E-03 -0.13897E+00113880 0.282E+00 0.261E-01
RMM: 2 -0.697561153268E+03 -0.16260E-02 -0.22702E-02113880 0.345E-01 0.146E-01
RMM: 3 -0.697561291581E+03 -0.13831E-03 -0.28420E-03114432 0.128E-01 0.755E-02
RMM: 4 -0.697561328475E+03 -0.36895E-04 -0.67793E-04115431 0.571E-02 0.216E-02
RMM: 5 -0.697561340843E+03 -0.12368E-04 -0.13757E-04122334 0.244E-02 0.119E-02
RMM: 6 -0.697561342147E+03 -0.13043E-05 -0.19928E-05 74742 0.100E-02
371 F= -.69756134E+03 E0= -.69756982E+03 d E =-.268196E-02
curvature: -5.59 expect dE=-0.484E-01 dE for cont linesearch -0.166E-04
trial: gam= 0.74368 g(F)= 0.866E-02 g(S)= 0.000E+00 ort = 0.952E-03 (trialstep = 0.252E+00)
search vector abs. value= 0.179E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697561856069E+03 -0.51523E-03 -0.10211E+00113904 0.242E+00 0.226E-01
RMM: 2 -0.697563061877E+03 -0.12058E-02 -0.16888E-02113880 0.298E-01 0.128E-01
RMM: 3 -0.697563157742E+03 -0.95865E-04 -0.20852E-03114126 0.111E-01 0.677E-02
RMM: 4 -0.697563182863E+03 -0.25120E-04 -0.50598E-04115104 0.496E-02 0.200E-02
RMM: 5 -0.697563192295E+03 -0.94325E-05 -0.10620E-04115649 0.215E-02 0.103E-02
RMM: 6 -0.697563193258E+03 -0.96271E-06 -0.15806E-05 71348 0.898E-03
372 F= -.69756319E+03 E0= -.69757168E+03 d E =-.185111E-02
trial-energy change: -0.001851 1 .order -0.001791 -0.002356 -0.001226
step: 0.4286(harm= 0.5246) dis= 0.00811 next Energy= -697.563645 (dE=-0.230E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697563141884E+03 0.50412E-04 -0.50483E-01114492 0.170E+00 0.159E-01
RMM: 2 -0.697563739354E+03 -0.59747E-03 -0.83639E-03113880 0.210E-01 0.899E-02
RMM: 3 -0.697563787172E+03 -0.47818E-04 -0.10342E-03114142 0.780E-02 0.476E-02
RMM: 4 -0.697563799628E+03 -0.12457E-04 -0.25084E-04115109 0.349E-02 0.141E-02
RMM: 5 -0.697563804162E+03 -0.45336E-05 -0.51458E-05 92941 0.152E-02
373 F= -.69756380E+03 E0= -.69757230E+03 d E =-.246201E-02
curvature: -4.39 expect dE=-0.268E-01 dE for cont linesearch -0.478E-04
ZBRENT: extrapolating
opt : 0.4996 next Energy= -697.563854 (dE=-0.251E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697563781323E+03 0.18305E-04 -0.81677E-02120120 0.684E-01 0.638E-02
RMM: 2 -0.697563879496E+03 -0.98172E-04 -0.13665E-03113880 0.851E-02 0.363E-02
RMM: 3 -0.697563888095E+03 -0.85996E-05 -0.17379E-04114237 0.319E-02 0.192E-02
RMM: 4 -0.697563890384E+03 -0.22886E-05 -0.42412E-05 91129 0.143E-02
374 F= -.69756389E+03 E0= -.69757239E+03 d E =-.254824E-02
curvature: -4.55 expect dE=-0.381E-01 dE for cont linesearch -0.376E-06
trial: gam= 1.07646 g(F)= 0.836E-02 g(S)= 0.000E+00 ort = 0.122E-03 (trialstep = 0.250E+00)
search vector abs. value= 0.216E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697563964132E+03 -0.76037E-04 -0.12139E+00113898 0.264E+00 0.242E-01
RMM: 2 -0.697565435268E+03 -0.14711E-02 -0.19883E-02113880 0.324E-01 0.137E-01
RMM: 3 -0.697565555083E+03 -0.11982E-03 -0.24598E-03114296 0.120E-01 0.691E-02
RMM: 4 -0.697565589164E+03 -0.34080E-04 -0.58686E-04115499 0.534E-02 0.197E-02
RMM: 5 -0.697565599847E+03 -0.10683E-04 -0.11892E-04118704 0.229E-02 0.110E-02
RMM: 6 -0.697565600935E+03 -0.10884E-05 -0.17383E-05 72374 0.939E-03
375 F= -.69756560E+03 E0= -.69757412E+03 d E =-.171055E-02
trial-energy change: -0.001711 1 .order -0.001613 -0.002120 -0.001107
step: 0.3926(harm= 0.5220) dis= 0.00858 next Energy= -697.565936 (dE=-0.205E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697565569827E+03 0.30020E-04 -0.39863E-01114114 0.151E+00 0.138E-01
RMM: 2 -0.697566050960E+03 -0.48113E-03 -0.65289E-03113880 0.185E-01 0.784E-02
RMM: 3 -0.697566089941E+03 -0.38981E-04 -0.80973E-04114322 0.691E-02 0.395E-02
RMM: 4 -0.697566100895E+03 -0.10954E-04 -0.19263E-04115338 0.306E-02 0.113E-02
RMM: 5 -0.697566104212E+03 -0.33169E-05 -0.37659E-05 83896 0.131E-02
376 F= -.69756610E+03 E0= -.69757463E+03 d E =-.221383E-02
curvature: -5.13 expect dE=-0.304E-01 dE for cont linesearch -0.830E-04
ZBRENT: increasing intervall
opt : 0.6786 next Energy= -697.565905 (dE=-0.201E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697563968727E+03 0.21322E-02 -0.15947E+00113892 0.302E+00 0.277E-01
RMM: 2 -0.697565887310E+03 -0.19186E-02 -0.26046E-02113880 0.371E-01 0.157E-01
RMM: 3 -0.697566043940E+03 -0.15663E-03 -0.32371E-03114299 0.138E-01 0.787E-02
RMM: 4 -0.697566088772E+03 -0.44832E-04 -0.77162E-04115416 0.613E-02 0.225E-02
RMM: 5 -0.697566103035E+03 -0.14263E-04 -0.15847E-04122936 0.264E-02 0.126E-02
RMM: 6 -0.697566104534E+03 -0.14991E-05 -0.23378E-05 78137 0.108E-02
377 F= -.69756610E+03 E0= -.69757465E+03 d E =-.221415E-02
curvature: 12.32 expect dE= 0.202E+00 dE for cont linesearch 0.395E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5114 next Energy= -697.566215 (dE=-0.232E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697565542332E+03 0.56070E-03 -0.54427E-01113910 0.177E+00 0.162E-01
RMM: 2 -0.697566192780E+03 -0.65045E-03 -0.88578E-03113880 0.216E-01 0.915E-02
RMM: 3 -0.697566245615E+03 -0.52835E-04 -0.10915E-03114252 0.803E-02 0.460E-02
RMM: 4 -0.697566260516E+03 -0.14901E-04 -0.25748E-04115022 0.356E-02 0.132E-02
RMM: 5 -0.697566265469E+03 -0.49525E-05 -0.52460E-05 92932 0.154E-02
378 F= -.69756627E+03 E0= -.69757480E+03 d E =-.237508E-02
curvature: -3.46 expect dE=-0.311E-01 dE for cont linesearch -0.128E-04
trial: gam= 1.02412 g(F)= 0.898E-02 g(S)= 0.000E+00 ort = 0.893E-03 (trialstep = 0.275E+00)
search vector abs. value= 0.237E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697566099965E+03 0.16055E-03 -0.16040E+00113898 0.303E+00 0.276E-01
RMM: 2 -0.697568015748E+03 -0.19158E-02 -0.25921E-02113880 0.371E-01 0.156E-01
RMM: 3 -0.697568168106E+03 -0.15236E-03 -0.32245E-03114313 0.138E-01 0.763E-02
RMM: 4 -0.697568214402E+03 -0.46296E-04 -0.76087E-04115615 0.609E-02 0.228E-02
RMM: 5 -0.697568227825E+03 -0.13423E-04 -0.14902E-04122409 0.259E-02 0.129E-02
RMM: 6 -0.697568229367E+03 -0.15411E-05 -0.23025E-05 76954 0.108E-02
379 F= -.69756823E+03 E0= -.69757676E+03 d E =-.196390E-02
trial-energy change: -0.001964 1 .order -0.001978 -0.002718 -0.001237
step: 0.5044(harm= 0.5044) dis= 0.01199 next Energy= -697.568760 (dE=-0.249E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697567397875E+03 0.82995E-03 -0.11222E+00113892 0.253E+00 0.231E-01
RMM: 2 -0.697568752262E+03 -0.13544E-02 -0.18279E-02113880 0.311E-01 0.131E-01
RMM: 3 -0.697568863206E+03 -0.11094E-03 -0.22974E-03114398 0.117E-01 0.641E-02
RMM: 4 -0.697568896323E+03 -0.33117E-04 -0.53912E-04115711 0.513E-02 0.191E-02
RMM: 5 -0.697568905792E+03 -0.94690E-05 -0.10553E-04116188 0.219E-02 0.108E-02
RMM: 6 -0.697568906890E+03 -0.10985E-05 -0.16472E-05 71772 0.915E-03
380 F= -.69756891E+03 E0= -.69757744E+03 d E =-.264142E-02
curvature: -6.05 expect dE=-0.487E-01 dE for cont linesearch -0.172E-04
trial: gam= 0.81124 g(F)= 0.805E-02 g(S)= 0.000E+00 ort = 0.821E-03 (trialstep = 0.321E+00)
search vector abs. value= 0.165E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697569001851E+03 -0.96060E-04 -0.14975E+00113892 0.292E+00 0.268E-01
RMM: 2 -0.697570781297E+03 -0.17794E-02 -0.24585E-02113880 0.361E-01 0.154E-01
RMM: 3 -0.697570914806E+03 -0.13351E-03 -0.30342E-03114035 0.135E-01 0.768E-02
RMM: 4 -0.697570956777E+03 -0.41971E-04 -0.73024E-04115025 0.599E-02 0.231E-02
RMM: 5 -0.697570970839E+03 -0.14062E-04 -0.15623E-04123168 0.259E-02 0.130E-02
RMM: 6 -0.697570972300E+03 -0.14611E-05 -0.22028E-05 76247 0.106E-02
381 F= -.69757097E+03 E0= -.69757950E+03 d E =-.206541E-02
trial-energy change: -0.002065 1 .order -0.002000 -0.002795 -0.001206
step: 0.4970(harm= 0.5642) dis= 0.01017 next Energy= -697.571315 (dE=-0.241E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697570836292E+03 0.13455E-03 -0.45284E-01114456 0.161E+00 0.147E-01
RMM: 2 -0.697571374194E+03 -0.53790E-03 -0.74351E-03113880 0.198E-01 0.847E-02
RMM: 3 -0.697571414874E+03 -0.40680E-04 -0.92103E-04114069 0.741E-02 0.422E-02
RMM: 4 -0.697571427703E+03 -0.12829E-04 -0.22144E-04115031 0.330E-02 0.127E-02
RMM: 5 -0.697571431760E+03 -0.40567E-05 -0.45509E-05 87815 0.143E-02
382 F= -.69757143E+03 E0= -.69757995E+03 d E =-.252487E-02
curvature: -4.95 expect dE=-0.378E-01 dE for cont linesearch -0.203E-04
trial: gam= 0.97035 g(F)= 0.764E-02 g(S)= 0.000E+00 ort = 0.824E-03 (trialstep = 0.356E+00)
search vector abs. value= 0.165E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697571225655E+03 0.20205E-03 -0.18891E+00113886 0.327E+00 0.301E-01
RMM: 2 -0.697573464319E+03 -0.22387E-02 -0.31092E-02113880 0.405E-01 0.170E-01
RMM: 3 -0.697573645222E+03 -0.18090E-03 -0.38708E-03114492 0.151E-01 0.828E-02
RMM: 4 -0.697573696904E+03 -0.51681E-04 -0.88046E-04115288 0.661E-02 0.234E-02
RMM: 5 -0.697573713032E+03 -0.16128E-04 -0.18017E-04122953 0.282E-02 0.133E-02
RMM: 6 -0.697573714884E+03 -0.18516E-05 -0.26315E-05 80705 0.117E-02
383 F= -.69757371E+03 E0= -.69758226E+03 d E =-.228312E-02
trial-energy change: -0.002283 1 .order -0.002165 -0.003004 -0.001325
step: 0.5286(harm= 0.6370) dis= 0.01105 next Energy= -697.574050 (dE=-0.262E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697573614775E+03 0.98258E-04 -0.44431E-01114576 0.159E+00 0.146E-01
RMM: 2 -0.697574146013E+03 -0.53124E-03 -0.73628E-03113880 0.197E-01 0.825E-02
RMM: 3 -0.697574188863E+03 -0.42850E-04 -0.91532E-04114537 0.732E-02 0.404E-02
RMM: 4 -0.697574200838E+03 -0.11975E-04 -0.20733E-04115427 0.321E-02 0.115E-02
RMM: 5 -0.697574204419E+03 -0.35815E-05 -0.40312E-05 85307 0.135E-02
384 F= -.69757420E+03 E0= -.69758276E+03 d E =-.277266E-02
curvature: -5.30 expect dE=-0.359E-01 dE for cont linesearch -0.564E-04
trial: gam= 0.87593 g(F)= 0.678E-02 g(S)= 0.000E+00 ort = 0.133E-02 (trialstep = 0.390E+00)
search vector abs. value= 0.136E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697573767223E+03 0.43361E-03 -0.18532E+00113886 0.325E+00 0.295E-01
RMM: 2 -0.697575959747E+03 -0.21925E-02 -0.30431E-02113880 0.400E-01 0.172E-01
RMM: 3 -0.697576101775E+03 -0.14203E-03 -0.36957E-03113886 0.148E-01 0.871E-02
RMM: 4 -0.697576145643E+03 -0.43868E-04 -0.88754E-04114514 0.663E-02 0.264E-02
RMM: 5 -0.697576163818E+03 -0.18175E-04 -0.19686E-04124153 0.289E-02 0.149E-02
RMM: 6 -0.697576165651E+03 -0.18331E-05 -0.27748E-05 81176 0.119E-02
385 F= -.69757617E+03 E0= -.69758473E+03 d E =-.196123E-02
trial-energy change: -0.001961 1 .order -0.001870 -0.003100 -0.000640
step: 0.4707(harm= 0.4921) dis= 0.00891 next Energy= -697.576232 (dE=-0.203E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697576162015E+03 0.18024E-05 -0.78284E-02120120 0.667E-01 0.606E-02
RMM: 2 -0.697576254979E+03 -0.92964E-04 -0.12922E-03113880 0.825E-02 0.354E-02
RMM: 3 -0.697576260920E+03 -0.59412E-05 -0.15824E-04113896 0.306E-02 0.180E-02
RMM: 4 -0.697576262770E+03 -0.18503E-05 -0.38474E-05 88302 0.137E-02
386 F= -.69757626E+03 E0= -.69758483E+03 d E =-.205835E-02
curvature: -4.02 expect dE=-0.280E-01 dE for cont linesearch -0.113E-05
trial: gam= 1.22263 g(F)= 0.697E-02 g(S)= 0.000E+00 ort = 0.196E-03 (trialstep = 0.262E+00)
search vector abs. value= 0.210E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697576059535E+03 0.20138E-03 -0.13204E+00113928 0.273E+00 0.251E-01
RMM: 2 -0.697577623452E+03 -0.15639E-02 -0.21519E-02113880 0.336E-01 0.143E-01
RMM: 3 -0.697577737361E+03 -0.11391E-03 -0.26310E-03114402 0.124E-01 0.692E-02
RMM: 4 -0.697577771399E+03 -0.34038E-04 -0.59728E-04115051 0.545E-02 0.196E-02
RMM: 5 -0.697577782314E+03 -0.10915E-04 -0.12345E-04119480 0.232E-02 0.110E-02
RMM: 6 -0.697577783526E+03 -0.12119E-05 -0.18536E-05 73446 0.972E-03
387 F= -.69757778E+03 E0= -.69758634E+03 d E =-.152076E-02
trial-energy change: -0.001521 1 .order -0.001438 -0.001892 -0.000984
step: 0.4148(harm= 0.5466) dis= 0.00982 next Energy= -697.578086 (dE=-0.182E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697577645553E+03 0.13676E-03 -0.44592E-01113982 0.159E+00 0.146E-01
RMM: 2 -0.697578174043E+03 -0.52849E-03 -0.72918E-03113880 0.196E-01 0.826E-02
RMM: 3 -0.697578212187E+03 -0.38143E-04 -0.89147E-04114393 0.724E-02 0.402E-02
RMM: 4 -0.697578223349E+03 -0.11162E-04 -0.20247E-04114928 0.317E-02 0.115E-02
RMM: 5 -0.697578226843E+03 -0.34941E-05 -0.40245E-05 85223 0.135E-02
388 F= -.69757823E+03 E0= -.69758677E+03 d E =-.196407E-02
curvature: -6.26 expect dE=-0.409E-01 dE for cont linesearch -0.626E-04
ZBRENT: increasing intervall
opt : 0.7197 next Energy= -697.577968 (dE=-0.170E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697575782557E+03 0.24408E-02 -0.17839E+00113886 0.318E+00 0.291E-01
RMM: 2 -0.697577894616E+03 -0.21121E-02 -0.29129E-02113880 0.392E-01 0.165E-01
RMM: 3 -0.697578050365E+03 -0.15575E-03 -0.35710E-03114380 0.145E-01 0.799E-02
RMM: 4 -0.697578096557E+03 -0.46192E-04 -0.81065E-04115012 0.636E-02 0.227E-02
RMM: 5 -0.697578111492E+03 -0.14934E-04 -0.16862E-04122323 0.272E-02 0.128E-02
RMM: 6 -0.697578113207E+03 -0.17156E-05 -0.25581E-05 79277 0.114E-02
389 F= -.69757811E+03 E0= -.69758664E+03 d E =-.185044E-02
curvature: 25.90 expect dE= 0.439E+00 dE for cont linesearch 0.980E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5183 next Energy= -697.578302 (dE=-0.204E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697577321630E+03 0.78986E-03 -0.77667E-01113892 0.210E+00 0.193E-01
RMM: 2 -0.697578243567E+03 -0.92194E-03 -0.12706E-02113880 0.258E-01 0.109E-01
RMM: 3 -0.697578312237E+03 -0.68670E-04 -0.15413E-03114354 0.952E-02 0.531E-02
RMM: 4 -0.697578332077E+03 -0.19840E-04 -0.34579E-04114715 0.417E-02 0.152E-02
RMM: 5 -0.697578338747E+03 -0.66700E-05 -0.71793E-05102086 0.179E-02
390 F= -.69757834E+03 E0= -.69758687E+03 d E =-.207598E-02
curvature: -1.98 expect dE=-0.180E-01 dE for cont linesearch -0.637E-05
trial: gam= 1.09030 g(F)= 0.907E-02 g(S)= 0.000E+00 ort = 0.822E-03 (trialstep = 0.253E+00)
search vector abs. value= 0.261E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697578208056E+03 0.12402E-03 -0.14958E+00113892 0.292E+00 0.268E-01
RMM: 2 -0.697579985089E+03 -0.17770E-02 -0.24450E-02113880 0.359E-01 0.152E-01
RMM: 3 -0.697580111939E+03 -0.12685E-03 -0.29562E-03114325 0.132E-01 0.739E-02
RMM: 4 -0.697580150051E+03 -0.38111E-04 -0.67860E-04114809 0.581E-02 0.214E-02
RMM: 5 -0.697580162762E+03 -0.12711E-04 -0.14038E-04121521 0.249E-02 0.123E-02
RMM: 6 -0.697580164240E+03 -0.14783E-05 -0.21109E-05 75057 0.104E-02
391 F= -.69758016E+03 E0= -.69758871E+03 d E =-.182549E-02
trial-energy change: -0.001825 1 .order -0.001860 -0.002520 -0.001201
step: 0.4830(harm= 0.4830) dis= 0.01277 next Energy= -697.580746 (dE=-0.241E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697579226418E+03 0.93634E-03 -0.12431E+00113892 0.266E+00 0.244E-01
RMM: 2 -0.697580714182E+03 -0.14878E-02 -0.20443E-02113880 0.328E-01 0.139E-01
RMM: 3 -0.697580823873E+03 -0.10969E-03 -0.25006E-03114408 0.122E-01 0.676E-02
RMM: 4 -0.697580856375E+03 -0.32502E-04 -0.57120E-04114838 0.534E-02 0.196E-02
RMM: 5 -0.697580867148E+03 -0.10773E-04 -0.11914E-04119174 0.229E-02 0.112E-02
RMM: 6 -0.697580868409E+03 -0.12610E-05 -0.17886E-05 72833 0.957E-03
392 F= -.69758087E+03 E0= -.69758942E+03 d E =-.252966E-02
curvature: -6.32 expect dE=-0.500E-01 dE for cont linesearch -0.195E-04
trial: gam= 0.74484 g(F)= 0.791E-02 g(S)= 0.000E+00 ort = 0.897E-03 (trialstep = 0.299E+00)
search vector abs. value= 0.154E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697581067116E+03 -0.19997E-03 -0.12085E+00113892 0.263E+00 0.240E-01
RMM: 2 -0.697582540408E+03 -0.14733E-02 -0.20376E-02113880 0.327E-01 0.140E-01
RMM: 3 -0.697582633975E+03 -0.93567E-04 -0.24657E-03113932 0.122E-01 0.701E-02
RMM: 4 -0.697582663794E+03 -0.29819E-04 -0.58728E-04114624 0.542E-02 0.214E-02
RMM: 5 -0.697582675740E+03 -0.11946E-04 -0.12838E-04120224 0.234E-02 0.124E-02
RMM: 6 -0.697582677029E+03 -0.12896E-05 -0.18583E-05 72804 0.973E-03
393 F= -.69758268E+03 E0= -.69759126E+03 d E =-.180862E-02
trial-energy change: -0.001809 1 .order -0.001752 -0.002563 -0.000940
step: 0.4314(harm= 0.4717) dis= 0.00870 next Energy= -697.582890 (dE=-0.202E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697582641388E+03 0.34352E-04 -0.23799E-01115872 0.117E+00 0.106E-01
RMM: 2 -0.697582932147E+03 -0.29076E-03 -0.40227E-03113880 0.145E-01 0.622E-02
RMM: 3 -0.697582950796E+03 -0.18649E-04 -0.48826E-04113942 0.540E-02 0.312E-02
RMM: 4 -0.697582956772E+03 -0.59762E-05 -0.11651E-04113661 0.241E-02 0.950E-03
RMM: 5 -0.697582958909E+03 -0.21374E-05 -0.23240E-05 76000 0.104E-02
394 F= -.69758296E+03 E0= -.69759155E+03 d E =-.209050E-02
curvature: -4.00 expect dE=-0.265E-01 dE for cont linesearch -0.932E-05
trial: gam= 0.88037 g(F)= 0.663E-02 g(S)= 0.000E+00 ort = 0.599E-03 (trialstep = 0.325E+00)
search vector abs. value= 0.127E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697582959860E+03 -0.30883E-05 -0.12245E+00113916 0.264E+00 0.244E-01
RMM: 2 -0.697584495714E+03 -0.15359E-02 -0.21014E-02113880 0.332E-01 0.138E-01
RMM: 3 -0.697584615646E+03 -0.11993E-03 -0.26275E-03115014 0.123E-01 0.657E-02
RMM: 4 -0.697584647150E+03 -0.31504E-04 -0.55427E-04115300 0.532E-02 0.181E-02
RMM: 5 -0.697584657059E+03 -0.99085E-05 -0.11202E-04116500 0.225E-02 0.102E-02
RMM: 6 -0.697584658339E+03 -0.12802E-05 -0.16935E-05 72309 0.929E-03
395 F= -.69758466E+03 E0= -.69759325E+03 d E =-.169943E-02
trial-energy change: -0.001699 1 .order -0.001624 -0.002328 -0.000919
step: 0.4701(harm= 0.5377) dis= 0.00868 next Energy= -697.584870 (dE=-0.191E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697584612720E+03 0.44339E-04 -0.24275E-01114768 0.118E+00 0.109E-01
RMM: 2 -0.697584919602E+03 -0.30688E-03 -0.41913E-03113880 0.148E-01 0.613E-02
RMM: 3 -0.697584943634E+03 -0.24032E-04 -0.52388E-04115078 0.549E-02 0.294E-02
RMM: 4 -0.697584949877E+03 -0.62434E-05 -0.10985E-04113589 0.237E-02 0.815E-03
RMM: 5 -0.697584951632E+03 -0.17544E-05 -0.20197E-05 74748 0.994E-03
396 F= -.69758495E+03 E0= -.69759354E+03 d E =-.199272E-02
curvature: -4.29 expect dE=-0.304E-01 dE for cont linesearch -0.196E-04
trial: gam= 1.05267 g(F)= 0.708E-02 g(S)= 0.000E+00 ort = 0.762E-03 (trialstep = 0.301E+00)
search vector abs. value= 0.149E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697585180597E+03 -0.23072E-03 -0.11896E+00113910 0.260E+00 0.241E-01
RMM: 2 -0.697586596158E+03 -0.14156E-02 -0.19743E-02113880 0.323E-01 0.139E-01
RMM: 3 -0.697586695506E+03 -0.99348E-04 -0.24088E-03113967 0.120E-01 0.689E-02
RMM: 4 -0.697586728488E+03 -0.32982E-04 -0.57859E-04114886 0.535E-02 0.206E-02
RMM: 5 -0.697586739462E+03 -0.10973E-04 -0.12259E-04119243 0.231E-02 0.115E-02
RMM: 6 -0.697586740610E+03 -0.11479E-05 -0.18050E-05 72807 0.962E-03
397 F= -.69758674E+03 E0= -.69759533E+03 d E =-.178898E-02
trial-energy change: -0.001789 1 .order -0.001721 -0.002373 -0.001069
step: 0.4675(harm= 0.5482) dis= 0.00950 next Energy= -697.587047 (dE=-0.210E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697586693480E+03 0.45981E-04 -0.36294E-01114282 0.144E+00 0.133E-01
RMM: 2 -0.697587124726E+03 -0.43125E-03 -0.60181E-03113880 0.178E-01 0.767E-02
RMM: 3 -0.697587154666E+03 -0.29940E-04 -0.73367E-04113971 0.662E-02 0.382E-02
RMM: 4 -0.697587164702E+03 -0.10036E-04 -0.17630E-04114542 0.295E-02 0.114E-02
RMM: 5 -0.697587167822E+03 -0.31204E-05 -0.35475E-05 83072 0.127E-02
398 F= -.69758717E+03 E0= -.69759575E+03 d E =-.221619E-02
curvature: -4.64 expect dE=-0.265E-01 dE for cont linesearch -0.322E-04
trial: gam= 0.80320 g(F)= 0.571E-02 g(S)= 0.000E+00 ort = 0.102E-02 (trialstep = 0.334E+00)
search vector abs. value= 0.104E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697587662251E+03 -0.49755E-03 -0.10264E+00113904 0.241E+00 0.226E-01
RMM: 2 -0.697588827080E+03 -0.11648E-02 -0.16757E-02113880 0.299E-01 0.129E-01
RMM: 3 -0.697588911706E+03 -0.84626E-04 -0.20914E-03114141 0.111E-01 0.633E-02
RMM: 4 -0.697588940298E+03 -0.28592E-04 -0.49609E-04115058 0.495E-02 0.188E-02
RMM: 5 -0.697588949496E+03 -0.91981E-05 -0.10354E-04115137 0.213E-02 0.104E-02
RMM: 6 -0.697588950495E+03 -0.99911E-06 -0.15623E-05 71636 0.897E-03
399 F= -.69758895E+03 E0= -.69759752E+03 d E =-.178267E-02
trial-energy change: -0.001783 1 .order -0.001709 -0.002182 -0.001235
step: 0.5756(harm= 0.7701) dis= 0.00993 next Energy= -697.589424 (dE=-0.226E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697588956616E+03 -0.71198E-05 -0.53388E-01113964 0.174E+00 0.163E-01
RMM: 2 -0.697589563339E+03 -0.60672E-03 -0.87259E-03113880 0.215E-01 0.928E-02
RMM: 3 -0.697589606600E+03 -0.43261E-04 -0.10845E-03114144 0.802E-02 0.459E-02
RMM: 4 -0.697589621130E+03 -0.14529E-04 -0.25682E-04115120 0.356E-02 0.136E-02
RMM: 5 -0.697589625695E+03 -0.45657E-05 -0.51972E-05 92095 0.152E-02
400 F= -.69758963E+03 E0= -.69759819E+03 d E =-.245787E-02
curvature: -4.90 expect dE=-0.274E-01 dE for cont linesearch -0.966E-04
ZBRENT: increasing intervall
opt : 1.0580 next Energy= -697.589224 (dE=-0.206E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697586766736E+03 0.28544E-02 -0.21361E+00113892 0.347E+00 0.326E-01
RMM: 2 -0.697589188869E+03 -0.24221E-02 -0.34854E-02113880 0.431E-01 0.186E-01
RMM: 3 -0.697589363503E+03 -0.17463E-03 -0.43460E-03114150 0.161E-01 0.913E-02
RMM: 4 -0.697589422551E+03 -0.59048E-04 -0.10259E-03115001 0.713E-02 0.271E-02
RMM: 5 -0.697589441948E+03 -0.19397E-04 -0.21661E-04123414 0.307E-02 0.150E-02
RMM: 6 -0.697589444047E+03 -0.20987E-05 -0.31856E-05 84311 0.128E-02
401 F= -.69758944E+03 E0= -.69759799E+03 d E =-.227622E-02
curvature: 20.40 expect dE= 0.439E+00 dE for cont linesearch 0.145E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7422 next Energy= -697.589745 (dE=-0.258E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697588653789E+03 0.78816E-03 -0.91407E-01113898 0.227E+00 0.214E-01
RMM: 2 -0.697589687184E+03 -0.10334E-02 -0.14911E-02113880 0.281E-01 0.121E-01
RMM: 3 -0.697589760937E+03 -0.73753E-04 -0.18400E-03114126 0.105E-01 0.599E-02
RMM: 4 -0.697589785254E+03 -0.24317E-04 -0.43025E-04114665 0.464E-02 0.178E-02
RMM: 5 -0.697589793775E+03 -0.85211E-05 -0.91208E-05110983 0.200E-02
402 F= -.69758979E+03 E0= -.69759835E+03 d E =-.262595E-02
curvature: -1.68 expect dE=-0.160E-01 dE for cont linesearch -0.622E-05
trial: gam= 1.85891 g(F)= 0.949E-02 g(S)= 0.000E+00 ort = 0.619E-03 (trialstep = 0.117E+00)
search vector abs. value= 0.370E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697590256797E+03 -0.47154E-03 -0.44698E-01113940 0.159E+00 0.149E-01
RMM: 2 -0.697590764844E+03 -0.50805E-03 -0.72064E-03113880 0.195E-01 0.837E-02
RMM: 3 -0.697590802777E+03 -0.37933E-04 -0.89766E-04114692 0.723E-02 0.404E-02
RMM: 4 -0.697590814305E+03 -0.11528E-04 -0.19804E-04115059 0.315E-02 0.119E-02
RMM: 5 -0.697590817763E+03 -0.34575E-05 -0.38302E-05 83326 0.133E-02
403 F= -.69759082E+03 E0= -.69759939E+03 d E =-.102399E-02
trial-energy change: -0.001024 1 .order -0.001030 -0.001241 -0.000819
step: 0.3426(harm= 0.3426) dis= 0.01154 next Energy= -697.591617 (dE=-0.182E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697589854936E+03 0.95937E-03 -0.16859E+00113886 0.309E+00 0.289E-01
RMM: 2 -0.697591794576E+03 -0.19396E-02 -0.27413E-02113880 0.381E-01 0.163E-01
RMM: 3 -0.697591949865E+03 -0.15529E-03 -0.34919E-03114759 0.142E-01 0.786E-02
RMM: 4 -0.697591997153E+03 -0.47288E-04 -0.77291E-04115344 0.623E-02 0.232E-02
RMM: 5 -0.697592011145E+03 -0.13993E-04 -0.15536E-04121887 0.266E-02 0.126E-02
RMM: 6 -0.697592013000E+03 -0.18543E-05 -0.24514E-05 77637 0.112E-02
404 F= -.69759201E+03 E0= -.69760060E+03 d E =-.221922E-02
curvature: -5.96 expect dE=-0.490E-01 dE for cont linesearch -0.112E-03
ZBRENT: increasing intervall
opt : 0.7947 next Energy= -697.591226 (dE=-0.143E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697582648005E+03 0.93631E-02 -0.67416E+00113880 0.617E+00 0.578E-01
RMM: 2 -0.697590380894E+03 -0.77329E-02 -0.10927E-01113880 0.760E-01 0.325E-01
RMM: 3 -0.697590982458E+03 -0.60156E-03 -0.13853E-02114727 0.284E-01 0.158E-01
RMM: 4 -0.697591167148E+03 -0.18469E-03 -0.30708E-03115316 0.124E-01 0.468E-02
RMM: 5 -0.697591222811E+03 -0.55663E-04 -0.61548E-04123021 0.528E-02 0.256E-02
RMM: 6 -0.697591230123E+03 -0.73122E-05 -0.96470E-05107514 0.223E-02
405 F= -.69759123E+03 E0= -.69759985E+03 d E =-.143635E-02
curvature: 41.79 expect dE= 0.154E+01 dE for cont linesearch 0.574E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4648 next Energy= -697.592174 (dE=-0.238E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697587648992E+03 0.35738E-02 -0.35869E+00113880 0.450E+00 0.421E-01
RMM: 2 -0.697591765382E+03 -0.41164E-02 -0.58156E-02113880 0.554E-01 0.237E-01
RMM: 3 -0.697592091804E+03 -0.32642E-03 -0.73388E-03114720 0.207E-01 0.115E-01
RMM: 4 -0.697592188823E+03 -0.97019E-04 -0.16112E-03115109 0.901E-02 0.338E-02
RMM: 5 -0.697592218589E+03 -0.29766E-04 -0.32779E-04122938 0.385E-02 0.185E-02
RMM: 6 -0.697592222359E+03 -0.37697E-05 -0.50377E-05 94952 0.162E-02
406 F= -.69759222E+03 E0= -.69760082E+03 d E =-.242858E-02
curvature: -1.17 expect dE=-0.148E-01 dE for cont linesearch -0.294E-05
trial: gam= 1.13164 g(F)= 0.126E-01 g(S)= 0.000E+00 ort = 0.963E-03 (trialstep = 0.141E+00)
search vector abs. value= 0.489E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697592791231E+03 -0.57264E-03 -0.83574E-01113898 0.218E+00 0.201E-01
RMM: 2 -0.697593729321E+03 -0.93809E-03 -0.13238E-02113880 0.265E-01 0.116E-01
RMM: 3 -0.697593796997E+03 -0.67675E-04 -0.16572E-03114083 0.995E-02 0.548E-02
RMM: 4 -0.697593822175E+03 -0.25178E-04 -0.39536E-04115085 0.441E-02 0.167E-02
RMM: 5 -0.697593829398E+03 -0.72228E-05 -0.79739E-05106820 0.190E-02
407 F= -.69759383E+03 E0= -.69760244E+03 d E =-.160704E-02
trial-energy change: -0.001607 1 .order -0.001600 -0.001934 -0.001267
step: 0.4088(harm= 0.4088) dis= 0.01636 next Energy= -697.595026 (dE=-0.280E-02)
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bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697591804208E+03 0.20180E-02 -0.30215E+00113880 0.414E+00 0.382E-01
RMM: 2 -0.697595225936E+03 -0.34217E-02 -0.48223E-02113880 0.506E-01 0.220E-01
RMM: 3 -0.697595477099E+03 -0.25116E-03 -0.61017E-03114102 0.191E-01 0.105E-01
RMM: 4 -0.697595571658E+03 -0.94558E-04 -0.14652E-03115366 0.847E-02 0.320E-02
RMM: 5 -0.697595598559E+03 -0.26901E-04 -0.29669E-04123060 0.365E-02 0.183E-02
RMM: 6 -0.697595601769E+03 -0.32109E-05 -0.45621E-05 93999 0.155E-02
408 F= -.69759560E+03 E0= -.69760423E+03 d E =-.337941E-02
curvature: -7.29 expect dE=-0.684E-01 dE for cont linesearch -0.124E-03
ZBRENT: extrapolating
opt : 0.5355 next Energy= -697.595785 (dE=-0.356E-02)
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bond charge predicted
N E dE d eps ncg rms rms(c)