Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
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 -0.89539E-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 -0.265094564819E+03 0.31098E+03 -0.20392E+04121305 0.346E+02 0.136E+02
RMM: 2 -0.498046249042E+03 -0.23295E+03 -0.26036E+03124331 0.119E+02 0.296E+01
RMM: 3 -0.538925594361E+03 -0.40879E+02 -0.43521E+02129150 0.458E+01 0.410E+01
RMM: 4 -0.535585911963E+03 0.33397E+01 -0.78014E+01127853 0.181E+01 0.348E+01
RMM: 5 -0.531733394910E+03 0.38525E+01 -0.32332E+01114693 0.118E+01 0.212E+01
RMM: 6 -0.531201749072E+03 0.53165E+00 -0.86010E+00120529 0.573E+00 0.139E+01
RMM: 7 -0.530889057261E+03 0.31269E+00 -0.32998E+00121725 0.288E+00 0.101E+01
RMM: 8 -0.530699652381E+03 0.18940E+00 -0.17006E+00116156 0.236E+00 0.531E+00
RMM: 9 -0.530672649070E+03 0.27003E-01 -0.42902E-01118480 0.128E+00 0.222E+00
RMM: 10 -0.530627976041E+03 0.44673E-01 -0.13753E-01117629 0.707E-01 0.103E+00
RMM: 11 -0.530625086964E+03 0.28891E-02 -0.63906E-02117851 0.454E-01 0.524E-01
RMM: 12 -0.530626823695E+03 -0.17367E-02 -0.21613E-02124063 0.248E-01 0.389E-01
RMM: 13 -0.530625312052E+03 0.15116E-02 -0.71045E-03114580 0.163E-01 0.119E-01
RMM: 14 -0.530625773355E+03 -0.46130E-03 -0.32492E-03117773 0.108E-01 0.127E-01
RMM: 15 -0.530625485288E+03 0.28807E-03 -0.64985E-04115533 0.494E-02 0.396E-02
RMM: 16 -0.530625495558E+03 -0.10269E-04 -0.37477E-04114368 0.352E-02 0.248E-02
RMM: 17 -0.530625492161E+03 0.33961E-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 -0.610398027969E+03 -0.61889E+02 -0.82358E+02121794 0.643E+01 0.188E+01
RMM: 3 -0.625371534965E+03 -0.14974E+02 -0.17945E+02125822 0.263E+01 0.264E+01
RMM: 4 -0.622062013083E+03 0.33095E+01 -0.19366E+01115472 0.101E+01 0.224E+01
RMM: 5 -0.621283639248E+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 -0.620721656820E+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 0.66112E-04 -0.11311E-02120311 0.213E-01 0.234E-01
RMM: 12 -0.620715623492E+03 -0.38852E-03 -0.33842E-03126437 0.109E-01 0.162E-01
RMM: 13 -0.620715514262E+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 -0.620715361112E+03 -0.88115E-05 -0.10032E-04109530 0.193E-02 0.119E-02
RMM: 16 -0.620715362227E+03 -0.11150E-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 -0.401817779638E+03 0.21890E+03 -0.15553E+04121368 0.296E+02 0.987E+01
RMM: 2 -0.529556397241E+03 -0.12774E+03 -0.14757E+03117134 0.895E+01 0.271E+01
RMM: 3 -0.545183091497E+03 -0.15627E+02 -0.23206E+02130929 0.338E+01 0.295E+01
RMM: 4 -0.544110094149E+03 0.10730E+01 -0.57190E+01125980 0.146E+01 0.199E+01
RMM: 5 -0.544391259802E+03 -0.28117E+00 -0.15077E+01120169 0.730E+00 0.954E+00
RMM: 6 -0.544373100834E+03 0.18159E-01 -0.30375E+00123555 0.345E+00 0.555E+00
RMM: 7 -0.544342715132E+03 0.30386E-01 -0.83019E-01119519 0.181E+00 0.171E+00
RMM: 8 -0.544349973960E+03 -0.72588E-02 -0.22419E-01131915 0.910E-01 0.782E-01
RMM: 9 -0.544351044312E+03 -0.10704E-02 -0.43716E-02120864 0.411E-01 0.365E-01
RMM: 10 -0.544352148273E+03 -0.11040E-02 -0.12801E-02121004 0.220E-01 0.145E-01
RMM: 11 -0.544352377513E+03 -0.22924E-03 -0.36934E-03134010 0.111E-01 0.735E-02
RMM: 12 -0.544352434907E+03 -0.57394E-04 -0.55501E-04126921 0.417E-02 0.365E-02
RMM: 13 -0.544352440953E+03 -0.60466E-05 -0.11878E-04113003 0.208E-02 0.123E-02
RMM: 14 -0.544352443115E+03 -0.21620E-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 116.822463 -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 -0.581618872399E+03 -0.37266E+02 -0.80060E+03114906 0.215E+02 0.586E+01
RMM: 2 -0.634057865424E+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 -0.635934109617E+03 0.26455E+01 -0.15126E+01116782 0.890E+00 0.196E+01
RMM: 5 -0.635442619044E+03 0.49149E+00 -0.77765E+00114969 0.567E+00 0.109E+01
RMM: 6 -0.635120885996E+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 -0.634976695193E+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 -0.21743E-05 -0.11513E-04110693 0.191E-02 0.115E-02
RMM: 15 -0.634977527241E+03 -0.59623E-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 -0.518795194940E+03 0.11618E+03 -0.11080E+04114456 0.248E+02 0.867E+01
RMM: 2 -0.610337173885E+03 -0.91542E+02 -0.10488E+03121129 0.755E+01 0.214E+01
RMM: 3 -0.616817932159E+03 -0.64808E+01 -0.13770E+02116558 0.272E+01 0.257E+01
RMM: 4 -0.614918642083E+03 0.18993E+01 -0.23728E+01116092 0.116E+01 0.192E+01
RMM: 5 -0.614533844832E+03 0.38480E+00 -0.70105E+00118542 0.588E+00 0.131E+01
RMM: 6 -0.614547986815E+03 -0.14142E-01 -0.15359E+00122289 0.266E+00 0.110E+01
RMM: 7 -0.614435167768E+03 0.11282E+00 -0.86697E-01113914 0.191E+00 0.300E+00
RMM: 8 -0.614387707867E+03 0.47460E-01 -0.31858E-01114748 0.117E+00 0.142E+00
RMM: 9 -0.614398979018E+03 -0.11271E-01 -0.12173E-01119740 0.669E-01 0.141E+00
RMM: 10 -0.614382832556E+03 0.16146E-01 -0.37884E-02114569 0.382E-01 0.553E-01
RMM: 11 -0.614381554968E+03 0.12776E-02 -0.28351E-02114944 0.313E-01 0.191E-01
RMM: 12 -0.614381590740E+03 -0.35772E-04 -0.36696E-03121265 0.119E-01 0.104E-01
RMM: 13 -0.614381730931E+03 -0.14019E-03 -0.12986E-03124043 0.619E-02 0.489E-02
RMM: 14 -0.614381756723E+03 -0.25792E-04 -0.21298E-04125744 0.266E-02 0.272E-02
RMM: 15 -0.614381755428E+03 0.12946E-05 -0.46745E-05 93725 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 -0.616721074234E+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 -0.644804602648E+03 -0.30801E+01 -0.43784E+01120004 0.145E+01 0.118E+01
RMM: 4 -0.644652322021E+03 0.15228E+00 -0.64651E+00116998 0.593E+00 0.872E+00
RMM: 5 -0.644536129443E+03 0.11619E+00 -0.15341E+00114424 0.284E+00 0.545E+00
RMM: 6 -0.644441406584E+03 0.94723E-01 -0.43555E-01117515 0.144E+00 0.305E+00
RMM: 7 -0.644427197054E+03 0.14210E-01 -0.21677E-01114019 0.102E+00 0.681E-01
RMM: 8 -0.644428888149E+03 -0.16911E-02 -0.51242E-02128390 0.452E-01 0.413E-01
RMM: 9 -0.644428237955E+03 0.65019E-03 -0.10835E-02114794 0.219E-01 0.165E-01
RMM: 10 -0.644428499648E+03 -0.26169E-03 -0.33877E-03124792 0.112E-01 0.106E-01
RMM: 11 -0.644428484625E+03 0.15022E-04 -0.57918E-04118538 0.503E-02 0.367E-02
RMM: 12 -0.644428494072E+03 -0.94463E-05 -0.18109E-04117834 0.271E-02 0.166E-02
RMM: 13 -0.644428496582E+03 -0.25106E-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 -0.638424052564E+03 0.60044E+01 -0.37564E+03115779 0.148E+02 0.312E+01
RMM: 2 -0.651063706551E+03 -0.12640E+02 -0.15396E+02113880 0.289E+01 0.105E+01
RMM: 3 -0.652557539599E+03 -0.14938E+01 -0.21999E+01115126 0.108E+01 0.101E+01
RMM: 4 -0.651675481025E+03 0.88206E+00 -0.39356E+00121091 0.450E+00 0.928E+00
RMM: 5 -0.652971150529E+03 -0.12957E+01 -0.20278E+00114252 0.278E+00 0.766E+00
RMM: 6 -0.651389986060E+03 0.15812E+01 -0.79587E-01114088 0.178E+00 0.288E+00
RMM: 7 -0.651455837417E+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 -0.651346559768E+03 0.97733E-03 -0.32613E-02114495 0.308E-01 0.856E-01
RMM: 10 -0.651346231715E+03 0.32805E-03 -0.11643E-02114514 0.200E-01 0.700E-01
RMM: 11 -0.651340687780E+03 0.55439E-02 -0.22334E-03117692 0.998E-02 0.110E-01
RMM: 12 -0.651340885337E+03 -0.19756E-03 -0.62105E-04123107 0.445E-02 0.803E-02
RMM: 13 -0.651340929603E+03 -0.44266E-04 -0.26284E-04115267 0.247E-02 0.897E-02
RMM: 14 -0.651340858595E+03 0.71008E-04 -0.52196E-05 91706 0.153E-02 0.133E-02
RMM: 15 -0.651340860844E+03 -0.22494E-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 -0.654092001880E+03 -0.27511E+01 -0.50785E+02114030 0.553E+01 0.622E+00
RMM: 2 -0.655045189042E+03 -0.95319E+00 -0.13295E+01113880 0.837E+00 0.398E+00
RMM: 3 -0.655146982732E+03 -0.10179E+00 -0.18425E+00115731 0.313E+00 0.423E+00
RMM: 4 -0.655002635181E+03 0.14435E+00 -0.38644E-01118295 0.138E+00 0.242E+00
RMM: 5 -0.654978768460E+03 0.23867E-01 -0.10099E-01114408 0.732E-01 0.127E+00
RMM: 6 -0.654972533342E+03 0.62351E-02 -0.52221E-02114182 0.497E-01 0.292E-01
RMM: 7 -0.654972847977E+03 -0.31463E-03 -0.10865E-02125638 0.214E-01 0.124E-01
RMM: 8 -0.654972824814E+03 0.23163E-04 -0.18960E-03121192 0.910E-02 0.710E-02
RMM: 9 -0.654972831763E+03 -0.69493E-05 -0.42627E-04117785 0.429E-02 0.292E-02
RMM: 10 -0.654972838496E+03 -0.67321E-05 -0.10551E-04116841 0.205E-02 0.114E-02
RMM: 11 -0.654972839925E+03 -0.14294E-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 -0.648800426307E+03 0.61724E+01 -0.27927E+03116220 0.128E+02 0.239E+01
RMM: 2 -0.658994251737E+03 -0.10194E+02 -0.12062E+02113880 0.247E+01 0.896E+00
RMM: 3 -0.660392352352E+03 -0.13981E+01 -0.17056E+01116351 0.914E+00 0.855E+00
RMM: 4 -0.659818583528E+03 0.57377E+00 -0.27768E+00120018 0.373E+00 0.747E+00
RMM: 5 -0.660980540377E+03 -0.11620E+01 -0.19666E+00114637 0.264E+00 0.752E+00
RMM: 6 -0.659632447484E+03 0.13481E+01 -0.54335E-01114137 0.149E+00 0.338E+00
RMM: 7 -0.659623073608E+03 0.93739E-02 -0.42579E-01115246 0.100E+00 0.216E+00
RMM: 8 -0.659543317010E+03 0.79757E-01 -0.62215E-02115690 0.524E-01 0.657E-01
RMM: 9 -0.659539186347E+03 0.41307E-02 -0.19277E-02117116 0.250E-01 0.256E-01
RMM: 10 -0.659539564325E+03 -0.37798E-03 -0.55262E-03120623 0.139E-01 0.192E-01
RMM: 11 -0.659540151307E+03 -0.58698E-03 -0.17356E-03116119 0.738E-02 0.248E-01
RMM: 12 -0.659539420452E+03 0.73085E-03 -0.53352E-04114267 0.416E-02 0.788E-02
RMM: 13 -0.659539402570E+03 0.17882E-04 -0.12018E-04114262 0.226E-02 0.242E-02
RMM: 14 -0.659539405069E+03 -0.24989E-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 -0.661056131499E+03 -0.15167E+01 -0.38824E+02114150 0.482E+01 0.543E+00
RMM: 2 -0.662131916476E+03 -0.10758E+01 -0.11063E+01113880 0.743E+00 0.417E+00
RMM: 3 -0.661898910022E+03 0.23301E+00 -0.15429E+00116814 0.275E+00 0.238E+00
RMM: 4 -0.661876806962E+03 0.22103E-01 -0.28337E-01119159 0.117E+00 0.167E+00
RMM: 5 -0.661870425021E+03 0.63819E-02 -0.90489E-02114174 0.662E-01 0.118E+00
RMM: 6 -0.661864947496E+03 0.54775E-02 -0.31299E-02114706 0.388E-01 0.718E-01
RMM: 7 -0.661860883870E+03 0.40636E-02 -0.83879E-03116904 0.194E-01 0.321E-01
RMM: 8 -0.661860374635E+03 0.50923E-03 -0.22097E-03119655 0.963E-02 0.188E-01
RMM: 9 -0.661860081163E+03 0.29347E-03 -0.64880E-04119524 0.493E-02 0.598E-02
RMM: 10 -0.661860077942E+03 0.32207E-05 -0.16406E-04121401 0.238E-02 0.156E-02
RMM: 11 -0.661860083183E+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 -0.655272860293E+03 0.65872E+01 -0.22910E+03113880 0.116E+02 0.176E+01
RMM: 2 -0.663274128443E+03 -0.80013E+01 -0.95695E+01113880 0.215E+01 0.686E+00
RMM: 3 -0.663914584643E+03 -0.64046E+00 -0.12107E+01116000 0.776E+00 0.587E+00
RMM: 4 -0.664020646966E+03 -0.10606E+00 -0.21287E+00119311 0.324E+00 0.544E+00
RMM: 5 -0.663794913185E+03 0.22573E+00 -0.58264E-01114216 0.176E+00 0.228E+00
RMM: 6 -0.663784351193E+03 0.10562E-01 -0.20231E-01115211 0.991E-01 0.722E-01
RMM: 7 -0.663785654455E+03 -0.13033E-02 -0.45080E-02122867 0.445E-01 0.306E-01
RMM: 8 -0.663785569302E+03 0.85152E-04 -0.94828E-03125291 0.197E-01 0.177E-01
RMM: 9 -0.663785507107E+03 0.62195E-04 -0.19308E-03116185 0.907E-02 0.726E-02
RMM: 10 -0.663785561905E+03 -0.54797E-04 -0.57382E-04123853 0.471E-02 0.274E-02
RMM: 11 -0.663785566709E+03 -0.48040E-05 -0.11945E-04116260 0.221E-02 0.127E-02
RMM: 12 -0.663785569983E+03 -0.32740E-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 -0.665406011205E+03 -0.16204E+01 -0.45859E+02113880 0.522E+01 0.527E+00
RMM: 2 -0.666341522232E+03 -0.93551E+00 -0.12468E+01113880 0.777E+00 0.300E+00
RMM: 3 -0.666470226301E+03 -0.12870E+00 -0.16923E+00117535 0.282E+00 0.279E+00
RMM: 4 -0.666411627301E+03 0.58599E-01 -0.29934E-01118833 0.118E+00 0.177E+00
RMM: 5 -0.666393785428E+03 0.17842E-01 -0.83936E-02113952 0.659E-01 0.763E-01
RMM: 6 -0.666391432472E+03 0.23530E-02 -0.31276E-02115044 0.392E-01 0.231E-01
RMM: 7 -0.666391534178E+03 -0.10171E-03 -0.65331E-03121667 0.172E-01 0.105E-01
RMM: 8 -0.666391539263E+03 -0.50851E-05 -0.15785E-03121184 0.797E-02 0.620E-02
RMM: 9 -0.666391546466E+03 -0.72031E-05 -0.35774E-04120953 0.373E-02 0.211E-02
RMM: 10 -0.666391555087E+03 -0.86209E-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 -0.666785064140E+03 -0.39352E+00 -0.90941E+02113880 0.736E+01 0.933E+00
RMM: 2 -0.669030778498E+03 -0.22457E+01 -0.28819E+01113880 0.120E+01 0.430E+00
RMM: 3 -0.669219969191E+03 -0.18919E+00 -0.40742E+00117397 0.443E+00 0.302E+00
RMM: 4 -0.669222772209E+03 -0.28030E-02 -0.69748E-01118164 0.189E+00 0.230E+00
RMM: 5 -0.669182546812E+03 0.40225E-01 -0.16653E-01114562 0.910E-01 0.996E-01
RMM: 6 -0.669180181283E+03 0.23655E-02 -0.52132E-02116306 0.513E-01 0.300E-01
RMM: 7 -0.669181021622E+03 -0.84034E-03 -0.13904E-02126823 0.242E-01 0.123E-01
RMM: 8 -0.669181110118E+03 -0.88496E-04 -0.23561E-03126985 0.976E-02 0.676E-02
RMM: 9 -0.669181140233E+03 -0.30115E-04 -0.51217E-04115112 0.472E-02 0.199E-02
RMM: 10 -0.669181143296E+03 -0.30632E-05 -0.12234E-04108312 0.222E-02 0.104E-02
RMM: 11 -0.669181145943E+03 -0.26462E-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 -0.669613682352E+03 -0.43254E+00 -0.74484E+01114390 0.211E+01 0.202E+00
RMM: 2 -0.669747955744E+03 -0.13427E+00 -0.18912E+00113880 0.310E+00 0.123E+00
RMM: 3 -0.669752806605E+03 -0.48509E-02 -0.24008E-01116319 0.112E+00 0.730E-01
RMM: 4 -0.669752133678E+03 0.67293E-03 -0.53386E-02118618 0.504E-01 0.354E-01
RMM: 5 -0.669752533902E+03 -0.40022E-03 -0.10372E-02120691 0.208E-01 0.241E-01
RMM: 6 -0.669752099963E+03 0.43394E-03 -0.20472E-03118087 0.985E-02 0.810E-02
RMM: 7 -0.669752139293E+03 -0.39330E-04 -0.55627E-04124659 0.477E-02 0.290E-02
RMM: 8 -0.669752143509E+03 -0.42168E-05 -0.10613E-04112569 0.206E-02 0.121E-02
RMM: 9 -0.669752144885E+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 -0.671158875180E+03 -0.14067E+01 -0.68122E+02113880 0.631E+01 0.675E+00
RMM: 2 -0.672747001360E+03 -0.15881E+01 -0.19708E+01113880 0.977E+00 0.347E+00
RMM: 3 -0.672911077496E+03 -0.16408E+00 -0.27442E+00117177 0.362E+00 0.244E+00
RMM: 4 -0.672912470507E+03 -0.13930E-02 -0.45615E-01118176 0.152E+00 0.156E+00
RMM: 5 -0.672901902340E+03 0.10568E-01 -0.10546E-01115323 0.718E-01 0.637E-01
RMM: 6 -0.672902270059E+03 -0.36772E-03 -0.30479E-02118686 0.378E-01 0.225E-01
RMM: 7 -0.672902648596E+03 -0.37854E-03 -0.75518E-03124736 0.177E-01 0.102E-01
RMM: 8 -0.672902682197E+03 -0.33601E-04 -0.13622E-03128359 0.737E-02 0.539E-02
RMM: 9 -0.672902698270E+03 -0.16073E-04 -0.32622E-04114674 0.369E-02 0.170E-02
RMM: 10 -0.672902699659E+03 -0.13886E-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 -0.672904652093E+03 -0.19538E-02 -0.10233E+00131937 0.245E+00 0.231E-01
RMM: 2 -0.672906522037E+03 -0.18699E-02 -0.24084E-02113880 0.346E-01 0.128E-01
RMM: 3 -0.672906645301E+03 -0.12326E-03 -0.28710E-03116052 0.124E-01 0.725E-02
RMM: 4 -0.672906657034E+03 -0.11733E-04 -0.65103E-04118171 0.558E-02 0.301E-02
RMM: 5 -0.672906663611E+03 -0.65775E-05 -0.13432E-04119337 0.236E-02 0.165E-02
RMM: 6 -0.672906663742E+03 -0.13042E-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 -0.674506802635E+03 -0.16001E+01 -0.55641E+02113880 0.571E+01 0.602E+00
RMM: 2 -0.675585682495E+03 -0.10789E+01 -0.14184E+01113880 0.842E+00 0.315E+00
RMM: 3 -0.675675364644E+03 -0.89682E-01 -0.18782E+00116421 0.310E+00 0.205E+00
RMM: 4 -0.675669054159E+03 0.63105E-02 -0.37131E-01117514 0.138E+00 0.905E-01
RMM: 5 -0.675673463228E+03 -0.44091E-02 -0.75967E-02121658 0.590E-01 0.354E-01
RMM: 6 -0.675674674610E+03 -0.12114E-02 -0.15277E-02123210 0.270E-01 0.174E-01
RMM: 7 -0.675674797790E+03 -0.12318E-03 -0.32079E-03127527 0.115E-01 0.825E-02
RMM: 8 -0.675674815219E+03 -0.17429E-04 -0.55875E-04120864 0.501E-02 0.307E-02
RMM: 9 -0.675674829559E+03 -0.14340E-04 -0.16050E-04116681 0.249E-02 0.136E-02
RMM: 10 -0.675674830283E+03 -0.72387E-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 -0.675692016459E+03 -0.17187E-01 -0.75845E+00125484 0.669E+00 0.620E-01
RMM: 2 -0.675703608256E+03 -0.11592E-01 -0.16040E-01113880 0.905E-01 0.355E-01
RMM: 3 -0.675704217820E+03 -0.60956E-03 -0.19644E-02115833 0.328E-01 0.194E-01
RMM: 4 -0.675704302414E+03 -0.84594E-04 -0.47824E-03118354 0.151E-01 0.711E-02
RMM: 5 -0.675704365687E+03 -0.63273E-04 -0.92535E-04123464 0.627E-02 0.400E-02
RMM: 6 -0.675704371795E+03 -0.61084E-05 -0.17190E-04122028 0.279E-02 0.193E-02
RMM: 7 -0.675704374755E+03 -0.29604E-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 -0.676882552361E+03 -0.11782E+01 -0.50390E+02113880 0.543E+01 0.579E+00
RMM: 2 -0.677839920344E+03 -0.95737E+00 -0.13107E+01113880 0.796E+00 0.312E+00
RMM: 3 -0.677903481196E+03 -0.63561E-01 -0.17241E+00116792 0.293E+00 0.199E+00
RMM: 4 -0.677890651271E+03 0.12830E-01 -0.32956E-01117024 0.130E+00 0.893E-01
RMM: 5 -0.677893048683E+03 -0.23974E-02 -0.67796E-02120298 0.556E-01 0.377E-01
RMM: 6 -0.677894115739E+03 -0.10671E-02 -0.14973E-02123125 0.263E-01 0.133E-01
RMM: 7 -0.677894327527E+03 -0.21179E-03 -0.29879E-03129599 0.111E-01 0.677E-02
RMM: 8 -0.677894359371E+03 -0.31844E-04 -0.50827E-04120716 0.457E-02 0.210E-02
RMM: 9 -0.677894368188E+03 -0.88174E-05 -0.10908E-04104223 0.199E-02 0.113E-02
RMM: 10 -0.677894368944E+03 -0.75576E-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 -0.677900856078E+03 -0.64879E-02 -0.17904E+00125574 0.325E+00 0.311E-01
RMM: 2 -0.677903718998E+03 -0.28629E-02 -0.40454E-02113880 0.449E-01 0.185E-01
RMM: 3 -0.677903809366E+03 -0.90368E-04 -0.47386E-03115602 0.161E-01 0.111E-01
RMM: 4 -0.677903775357E+03 0.34009E-04 -0.11878E-03116409 0.761E-02 0.403E-02
RMM: 5 -0.677903787322E+03 -0.11965E-04 -0.23348E-04121896 0.313E-02 0.194E-02
RMM: 6 -0.677903789775E+03 -0.24538E-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 -0.679198715464E+03 -0.12949E+01 -0.30012E+02113880 0.422E+01 0.434E+00
RMM: 2 -0.679661769733E+03 -0.46305E+00 -0.68749E+00113880 0.602E+00 0.239E+00
RMM: 3 -0.679673519183E+03 -0.11749E-01 -0.86941E-01115481 0.222E+00 0.136E+00
RMM: 4 -0.679673973774E+03 -0.45459E-03 -0.21451E-01117873 0.103E+00 0.570E-01
RMM: 5 -0.679676652210E+03 -0.26784E-02 -0.38429E-02122727 0.418E-01 0.242E-01
RMM: 6 -0.679677304324E+03 -0.65211E-03 -0.75809E-03123249 0.188E-01 0.654E-02
RMM: 7 -0.679677427959E+03 -0.12363E-03 -0.15442E-03131163 0.787E-02 0.355E-02
RMM: 8 -0.679677449687E+03 -0.21729E-04 -0.24245E-04117501 0.303E-02 0.126E-02
RMM: 9 -0.679677453597E+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 -0.679678707483E+03 -0.12578E-02 -0.25918E-01132486 0.125E+00 0.114E-01
RMM: 2 -0.679679100748E+03 -0.39327E-03 -0.56849E-03113880 0.173E-01 0.697E-02
RMM: 3 -0.679679106240E+03 -0.54912E-05 -0.69504E-04115037 0.632E-02 0.379E-02
RMM: 4 -0.679679108331E+03 -0.20918E-05 -0.17984E-04118171 0.295E-02 0.143E-02
RMM: 5 -0.679679110275E+03 -0.19437E-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 -0.680768936314E+03 -0.10898E+01 -0.19584E+02113880 0.339E+01 0.341E+00
RMM: 2 -0.681048374362E+03 -0.27944E+00 -0.41372E+00113880 0.468E+00 0.200E+00
RMM: 3 -0.681043777708E+03 0.45967E-02 -0.50555E-01114080 0.174E+00 0.114E+00
RMM: 4 -0.681042424968E+03 0.13527E-02 -0.13367E-01116581 0.822E-01 0.458E-01
RMM: 5 -0.681044346995E+03 -0.19220E-02 -0.24693E-02122536 0.330E-01 0.189E-01
RMM: 6 -0.681044756745E+03 -0.40975E-03 -0.45233E-03121715 0.147E-01 0.455E-02
RMM: 7 -0.681044841894E+03 -0.85149E-04 -0.97509E-04130605 0.618E-02 0.252E-02
RMM: 8 -0.681044854242E+03 -0.12348E-04 -0.14083E-04106357 0.228E-02 0.111E-02
RMM: 9 -0.681044855765E+03 -0.15227E-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 -0.681047054815E+03 -0.22006E-02 -0.43979E-01129957 0.160E+00 0.151E-01
RMM: 2 -0.681047637169E+03 -0.58235E-03 -0.88764E-03113880 0.217E-01 0.944E-02
RMM: 3 -0.681047620323E+03 0.16846E-04 -0.11040E-03113966 0.809E-02 0.466E-02
RMM: 4 -0.681047625332E+03 -0.50085E-05 -0.30070E-04117420 0.382E-02 0.157E-02
RMM: 5 -0.681047629350E+03 -0.40184E-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 -0.681779626707E+03 -0.73200E+00 -0.16782E+02113880 0.312E+01 0.317E+00
RMM: 2 -0.682042830579E+03 -0.26320E+00 -0.37515E+00113880 0.445E+00 0.183E+00
RMM: 3 -0.682043876565E+03 -0.10460E-02 -0.45813E-01114992 0.163E+00 0.106E+00
RMM: 4 -0.682042710563E+03 0.11660E-02 -0.10807E-01117226 0.744E-01 0.427E-01
RMM: 5 -0.682044184866E+03 -0.14743E-02 -0.19337E-02120985 0.298E-01 0.166E-01
RMM: 6 -0.682044537604E+03 -0.35274E-03 -0.37442E-03124018 0.133E-01 0.459E-02
RMM: 7 -0.682044604015E+03 -0.66411E-04 -0.77050E-04127672 0.553E-02 0.221E-02
RMM: 8 -0.682044616106E+03 -0.12091E-04 -0.12702E-04101333 0.211E-02 0.103E-02
RMM: 9 -0.682044617690E+03 -0.15843E-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 -0.682045661478E+03 -0.10454E-02 -0.27657E-01130497 0.127E+00 0.120E-01
RMM: 2 -0.682046074701E+03 -0.41322E-03 -0.59455E-03113880 0.176E-01 0.731E-02
RMM: 3 -0.682046075260E+03 -0.55899E-06 -0.73703E-04115081 0.650E-02 0.378E-02
RMM: 4 -0.682046076337E+03 -0.10767E-05 -0.17801E-04117530 0.297E-02 0.126E-02
RMM: 5 -0.682046078568E+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 -0.682796922128E+03 -0.75085E+00 -0.15888E+02113880 0.300E+01 0.313E+00
RMM: 2 -0.682990936795E+03 -0.19401E+00 -0.29845E+00113880 0.405E+00 0.168E+00
RMM: 3 -0.682992078469E+03 -0.11417E-02 -0.36513E-01114045 0.149E+00 0.933E-01
RMM: 4 -0.682993297044E+03 -0.12186E-02 -0.93163E-02116569 0.685E-01 0.382E-01
RMM: 5 -0.682994659957E+03 -0.13629E-02 -0.16608E-02120856 0.277E-01 0.160E-01
RMM: 6 -0.682994954642E+03 -0.29468E-03 -0.31343E-03122026 0.123E-01 0.388E-02
RMM: 7 -0.682995003208E+03 -0.48565E-04 -0.65924E-04125090 0.529E-02 0.232E-02
RMM: 8 -0.682995015055E+03 -0.11847E-04 -0.12950E-04107560 0.221E-02 0.104E-02
RMM: 9 -0.682995016027E+03 -0.97188E-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 -0.683013414998E+03 -0.18400E-01 -0.57252E+00124215 0.571E+00 0.550E-01
RMM: 2 -0.683020231064E+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 -0.683020322189E+03 -0.44997E-04 -0.60026E-04121055 0.518E-02 0.265E-02
RMM: 6 -0.683020331607E+03 -0.94178E-05 -0.11265E-04112069 0.231E-02 0.737E-03
RMM: 7 -0.683020333171E+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 -0.683532156556E+03 -0.51182E+00 -0.15253E+02113880 0.296E+01 0.305E+00
RMM: 2 -0.683743014872E+03 -0.21086E+00 -0.31289E+00113880 0.408E+00 0.178E+00
RMM: 3 -0.683742396439E+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 -0.683742799829E+03 -0.87097E-05 -0.10567E-04100999 0.204E-02 0.100E-02
RMM: 9 -0.683742801129E+03 -0.12998E-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 -0.683744635039E+03 -0.54533E-03 -0.84386E-03113880 0.213E-01 0.939E-02
RMM: 3 -0.683744629230E+03 0.58088E-05 -0.10675E-03113893 0.790E-02 0.480E-02
RMM: 4 -0.683744634499E+03 -0.52692E-05 -0.29443E-04116167 0.377E-02 0.155E-02
RMM: 5 -0.683744638619E+03 -0.41195E-05 -0.55949E-05 94257 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 -0.684320850321E+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 -0.684323429684E+03 -0.56552E-04 -0.69826E-04126735 0.534E-02 0.217E-02
RMM: 8 -0.684323441031E+03 -0.11347E-04 -0.11722E-04101404 0.206E-02 0.875E-03
RMM: 9 -0.684323442452E+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 -0.684323631611E+03 -0.19058E-03 -0.87754E-02131772 0.709E-01 0.691E-02
RMM: 2 -0.684323750412E+03 -0.11880E-03 -0.17402E-03113880 0.956E-02 0.401E-02
RMM: 3 -0.684323751640E+03 -0.12282E-05 -0.21727E-04114691 0.354E-02 0.193E-02
RMM: 4 -0.684323753051E+03 -0.14113E-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 -0.684706486385E+03 -0.38273E+00 -0.13654E+02113880 0.279E+01 0.292E+00
RMM: 2 -0.684880959464E+03 -0.17447E+00 -0.26667E+00113880 0.377E+00 0.161E+00
RMM: 3 -0.684882894161E+03 -0.19347E-02 -0.33742E-01114327 0.141E+00 0.837E-01
RMM: 4 -0.684884297806E+03 -0.14036E-02 -0.83720E-02116719 0.646E-01 0.295E-01
RMM: 5 -0.684885541548E+03 -0.12437E-02 -0.15263E-02121570 0.259E-01 0.133E-01
RMM: 6 -0.684885776006E+03 -0.23446E-03 -0.27969E-03123067 0.114E-01 0.423E-02
RMM: 7 -0.684885823474E+03 -0.47468E-04 -0.55884E-04126485 0.478E-02 0.199E-02
RMM: 8 -0.684885830819E+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 -0.684886130731E+03 -0.30726E-03 -0.10427E-01131919 0.775E-01 0.764E-02
RMM: 2 -0.684886263098E+03 -0.13237E-03 -0.20537E-03113880 0.104E-01 0.449E-02
RMM: 3 -0.684886262614E+03 0.48388E-06 -0.26207E-04114069 0.391E-02 0.216E-02
RMM: 4 -0.684886264431E+03 -0.18168E-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 -0.685237786748E+03 -0.35152E+00 -0.12382E+02113880 0.267E+01 0.273E+00
RMM: 2 -0.685413168850E+03 -0.17538E+00 -0.25454E+00113880 0.364E+00 0.161E+00
RMM: 3 -0.685415969479E+03 -0.28006E-02 -0.30422E-01113896 0.134E+00 0.913E-01
RMM: 4 -0.685416138835E+03 -0.16936E-03 -0.77927E-02115812 0.624E-01 0.325E-01
RMM: 5 -0.685417488933E+03 -0.13501E-02 -0.15884E-02123228 0.258E-01 0.138E-01
RMM: 6 -0.685417709943E+03 -0.22101E-03 -0.26737E-03123678 0.112E-01 0.478E-02
RMM: 7 -0.685417756618E+03 -0.46675E-04 -0.51391E-04128099 0.455E-02 0.164E-02
RMM: 8 -0.685417762338E+03 -0.57200E-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 -0.685422102069E+03 -0.43455E-02 -0.21361E+00124242 0.350E+00 0.346E-01
RMM: 2 -0.685424842865E+03 -0.27408E-02 -0.41200E-02113880 0.466E-01 0.209E-01
RMM: 3 -0.685424866782E+03 -0.23917E-04 -0.50286E-03113880 0.172E-01 0.105E-01
RMM: 4 -0.685424897635E+03 -0.30852E-04 -0.13102E-03116042 0.800E-02 0.328E-02
RMM: 5 -0.685424919616E+03 -0.21981E-04 -0.26442E-04122546 0.329E-02 0.161E-02
RMM: 6 -0.685424923337E+03 -0.37212E-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 -0.685790279080E+03 -0.36536E+00 -0.99989E+01113880 0.238E+01 0.243E+00
RMM: 2 -0.685924352134E+03 -0.13407E+00 -0.19498E+00113880 0.320E+00 0.134E+00
RMM: 3 -0.685930765360E+03 -0.64132E-02 -0.24516E-01114498 0.120E+00 0.708E-01
RMM: 4 -0.685932737766E+03 -0.19724E-02 -0.57129E-02117208 0.532E-01 0.247E-01
RMM: 5 -0.685933660947E+03 -0.92318E-03 -0.10493E-02122121 0.219E-01 0.106E-01
RMM: 6 -0.685933827256E+03 -0.16631E-03 -0.18680E-03122804 0.943E-02 0.312E-02
RMM: 7 -0.685933860995E+03 -0.33739E-04 -0.40551E-04127790 0.406E-02 0.162E-02
RMM: 8 -0.685933865672E+03 -0.46770E-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 -0.685960442599E+03 -0.26582E-01 -0.24380E+01113904 0.118E+01 0.117E+00
RMM: 2 -0.685992275310E+03 -0.31833E-01 -0.46341E-01113880 0.156E+00 0.656E-01
RMM: 3 -0.685993714168E+03 -0.14389E-02 -0.58114E-02114455 0.582E-01 0.329E-01
RMM: 4 -0.685994272026E+03 -0.55786E-03 -0.13663E-02117203 0.259E-01 0.110E-01
RMM: 5 -0.685994483363E+03 -0.21134E-03 -0.24845E-03122422 0.106E-01 0.504E-02
RMM: 6 -0.685994521261E+03 -0.37898E-04 -0.42982E-04120621 0.453E-02 0.140E-02
RMM: 7 -0.685994528698E+03 -0.74369E-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 -0.686412483656E+03 -0.41796E+00 -0.98085E+01113880 0.235E+01 0.235E+00
RMM: 2 -0.686537439673E+03 -0.12496E+00 -0.17645E+00113880 0.305E+00 0.128E+00
RMM: 3 -0.686543426739E+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 -0.686546463778E+03 -0.93846E-03 -0.10477E-02124337 0.211E-01 0.103E-01
RMM: 6 -0.686546590086E+03 -0.12631E-03 -0.15498E-03120158 0.876E-02 0.270E-02
RMM: 7 -0.686546622288E+03 -0.32202E-04 -0.38159E-04128023 0.393E-02 0.179E-02
RMM: 8 -0.686546626075E+03 -0.37867E-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 -0.686604566453E+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 -0.686744908790E+03 -0.58402E-02 -0.23518E-01114235 0.118E+00 0.655E-01
RMM: 4 -0.686747119901E+03 -0.22111E-02 -0.55818E-02116077 0.527E-01 0.205E-01
RMM: 5 -0.686748108526E+03 -0.98862E-03 -0.11251E-02124089 0.220E-01 0.110E-01
RMM: 6 -0.686748244728E+03 -0.13620E-03 -0.17004E-03119942 0.916E-02 0.286E-02
RMM: 7 -0.686748278591E+03 -0.33864E-04 -0.41780E-04127093 0.415E-02 0.194E-02
RMM: 8 -0.686748283561E+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 -0.687142560776E+03 -0.39428E+00 -0.77852E+01113880 0.210E+01 0.207E+00
RMM: 2 -0.687237653186E+03 -0.95092E-01 -0.13765E+00113880 0.270E+00 0.118E+00
RMM: 3 -0.687241253166E+03 -0.36000E-02 -0.16752E-01113880 0.100E+00 0.583E-01
RMM: 4 -0.687242949297E+03 -0.16961E-02 -0.41188E-02115662 0.452E-01 0.187E-01
RMM: 5 -0.687243762174E+03 -0.81288E-03 -0.88585E-03124467 0.191E-01 0.975E-02
RMM: 6 -0.687243871339E+03 -0.10916E-03 -0.13097E-03121341 0.802E-02 0.266E-02
RMM: 7 -0.687243897562E+03 -0.26223E-04 -0.29116E-04128535 0.337E-02 0.130E-02
RMM: 8 -0.687243899967E+03 -0.24048E-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 -0.687254240693E+03 -0.10343E-01 -0.20661E+02113880 0.342E+01 0.348E+00
RMM: 2 -0.687519591998E+03 -0.26535E+00 -0.37828E+00113880 0.448E+00 0.193E+00
RMM: 3 -0.687531133035E+03 -0.11541E-01 -0.46164E-01113882 0.166E+00 0.102E+00
RMM: 4 -0.687534814027E+03 -0.36810E-02 -0.11252E-01115655 0.751E-01 0.354E-01
RMM: 5 -0.687537086032E+03 -0.22720E-02 -0.24169E-02124329 0.318E-01 0.170E-01
RMM: 6 -0.687537392379E+03 -0.30635E-03 -0.35640E-03121346 0.133E-01 0.456E-02
RMM: 7 -0.687537464190E+03 -0.71811E-04 -0.79373E-04131640 0.564E-02 0.216E-02
RMM: 8 -0.687537471852E+03 -0.76617E-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 -0.687868803166E+03 -0.33134E+00 -0.95994E+01113886 0.233E+01 0.235E+00
RMM: 2 -0.687986479466E+03 -0.11768E+00 -0.17190E+00113880 0.303E+00 0.129E+00
RMM: 3 -0.687992482782E+03 -0.60033E-02 -0.21283E-01113964 0.113E+00 0.648E-01
RMM: 4 -0.687994797838E+03 -0.23151E-02 -0.52252E-02116665 0.504E-01 0.218E-01
RMM: 5 -0.687995703839E+03 -0.90600E-03 -0.10111E-02122937 0.208E-01 0.109E-01
RMM: 6 -0.687995841786E+03 -0.13795E-03 -0.16183E-03120906 0.885E-02 0.251E-02
RMM: 7 -0.687995872987E+03 -0.31201E-04 -0.38195E-04126818 0.391E-02 0.163E-02
RMM: 8 -0.687995877254E+03 -0.42679E-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 -0.688006050015E+03 -0.10177E-01 -0.13882E+02113880 0.280E+01 0.285E+00
RMM: 2 -0.688180794636E+03 -0.17474E+00 -0.25269E+00113880 0.367E+00 0.154E+00
RMM: 3 -0.688190837762E+03 -0.10043E-01 -0.31235E-01113934 0.137E+00 0.801E-01
RMM: 4 -0.688194044688E+03 -0.32069E-02 -0.76257E-02116580 0.610E-01 0.275E-01
RMM: 5 -0.688195400638E+03 -0.13559E-02 -0.14935E-02123021 0.253E-01 0.135E-01
RMM: 6 -0.688195601196E+03 -0.20056E-03 -0.23599E-03120750 0.107E-01 0.314E-02
RMM: 7 -0.688195647558E+03 -0.46362E-04 -0.55124E-04129465 0.472E-02 0.192E-02
RMM: 8 -0.688195653742E+03 -0.61841E-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 -0.688545623857E+03 -0.34998E+00 -0.63960E+01114378 0.190E+01 0.191E+00
RMM: 2 -0.688624549803E+03 -0.78926E-01 -0.11549E+00113880 0.247E+00 0.107E+00
RMM: 3 -0.688626757935E+03 -0.22081E-02 -0.14377E-01113966 0.923E-01 0.504E-01
RMM: 4 -0.688628241940E+03 -0.14840E-02 -0.35455E-02116494 0.414E-01 0.171E-01
RMM: 5 -0.688628792859E+03 -0.55092E-03 -0.65793E-03121741 0.168E-01 0.839E-02
RMM: 6 -0.688628885952E+03 -0.93093E-04 -0.11418E-03120595 0.737E-02 0.222E-02
RMM: 7 -0.688628907865E+03 -0.21912E-04 -0.25827E-04127151 0.323E-02 0.133E-02
RMM: 8 -0.688628910637E+03 -0.27725E-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 -0.688687607008E+03 -0.58699E-01 -0.43331E+01115386 0.157E+01 0.156E+00
RMM: 2 -0.688741256387E+03 -0.53649E-01 -0.78860E-01113880 0.205E+00 0.886E-01
RMM: 3 -0.688742396674E+03 -0.11403E-02 -0.98350E-02113945 0.764E-01 0.411E-01
RMM: 4 -0.688743420537E+03 -0.10239E-02 -0.24438E-02116495 0.343E-01 0.137E-01
RMM: 5 -0.688743791246E+03 -0.37071E-03 -0.45524E-03121614 0.140E-01 0.687E-02
RMM: 6 -0.688743853929E+03 -0.62683E-04 -0.79212E-04120284 0.613E-02 0.183E-02
RMM: 7 -0.688743869162E+03 -0.15233E-04 -0.18233E-04124320 0.272E-02 0.113E-02
RMM: 8 -0.688743871054E+03 -0.18922E-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 -0.689072599010E+03 -0.32873E+00 -0.45727E+01113892 0.161E+01 0.160E+00
RMM: 2 -0.689120809605E+03 -0.48211E-01 -0.74941E-01113880 0.201E+00 0.924E-01
RMM: 3 -0.689121957568E+03 -0.11480E-02 -0.95758E-02113880 0.756E-01 0.422E-01
RMM: 4 -0.689123171597E+03 -0.12140E-02 -0.23142E-02115690 0.339E-01 0.139E-01
RMM: 5 -0.689123562430E+03 -0.39083E-03 -0.47965E-03122835 0.142E-01 0.709E-02
RMM: 6 -0.689123624380E+03 -0.61951E-04 -0.76664E-04119909 0.607E-02 0.206E-02
RMM: 7 -0.689123638483E+03 -0.14102E-04 -0.17305E-04123706 0.266E-02 0.113E-02
RMM: 8 -0.689123640265E+03 -0.17825E-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 -0.689212493271E+03 -0.88855E-01 -0.12843E+02113880 0.270E+01 0.273E+00
RMM: 2 -0.689352219117E+03 -0.13973E+00 -0.21444E+00113880 0.341E+00 0.155E+00
RMM: 3 -0.689355726061E+03 -0.35069E-02 -0.27249E-01113881 0.128E+00 0.737E-01
RMM: 4 -0.689358820287E+03 -0.30942E-02 -0.65640E-02115696 0.573E-01 0.251E-01
RMM: 5 -0.689359956305E+03 -0.11360E-02 -0.13487E-02122747 0.239E-01 0.122E-01
RMM: 6 -0.689360138882E+03 -0.18258E-03 -0.21634E-03120232 0.102E-01 0.354E-02
RMM: 7 -0.689360177848E+03 -0.38965E-04 -0.48273E-04129486 0.446E-02 0.184E-02
RMM: 8 -0.689360183549E+03 -0.57015E-05 -0.67626E-05 92706 0.165E-02
49 F= -.68936018E+03 E0= -.68936910E+03 d E =-.616312E+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 -0.689619538218E+03 -0.25936E+00 -0.33115E+01115308 0.137E+01 0.139E+00
RMM: 2 -0.689655977654E+03 -0.36439E-01 -0.56241E-01113880 0.174E+00 0.803E-01
RMM: 3 -0.689656368715E+03 -0.39106E-03 -0.72769E-02113895 0.657E-01 0.361E-01
RMM: 4 -0.689657263417E+03 -0.89470E-03 -0.17748E-02116855 0.294E-01 0.123E-01
RMM: 5 -0.689657520342E+03 -0.25692E-03 -0.32746E-03121807 0.120E-01 0.604E-02
RMM: 6 -0.689657569682E+03 -0.49340E-04 -0.57143E-04120017 0.520E-02 0.165E-02
RMM: 7 -0.689657579209E+03 -0.95273E-05 -0.13303E-04118178 0.234E-02 0.106E-02
RMM: 8 -0.689657580921E+03 -0.17122E-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 -0.689731897553E+03 -0.74318E-01 -0.91260E+01113880 0.228E+01 0.233E+00
RMM: 2 -0.689835482327E+03 -0.10358E+00 -0.15704E+00113880 0.290E+00 0.132E+00
RMM: 3 -0.689837696425E+03 -0.22141E-02 -0.20089E-01113891 0.109E+00 0.628E-01
RMM: 4 -0.689839874304E+03 -0.21779E-02 -0.48635E-02116494 0.490E-01 0.215E-01
RMM: 5 -0.689840639553E+03 -0.76525E-03 -0.92175E-03122188 0.201E-01 0.103E-01
RMM: 6 -0.689840773516E+03 -0.13396E-03 -0.15429E-03120097 0.863E-02 0.267E-02
RMM: 7 -0.689840799208E+03 -0.25692E-04 -0.36049E-04125970 0.389E-02 0.176E-02
RMM: 8 -0.689840804005E+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 -0.142E-09
trial: gam= 0.62272 g(F)= 0.229E+01 g(S)= 0.000E+00 ort =-0.545E-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 -0.690097608926E+03 -0.25681E+00 -0.26264E+01114888 0.123E+01 0.125E+00
RMM: 2 -0.690124941604E+03 -0.27333E-01 -0.44199E-01113880 0.156E+00 0.730E-01
RMM: 3 -0.690124636018E+03 0.30559E-03 -0.59351E-02113880 0.599E-01 0.317E-01
RMM: 4 -0.690125335634E+03 -0.69962E-03 -0.14020E-02116480 0.267E-01 0.116E-01
RMM: 5 -0.690125543886E+03 -0.20825E-03 -0.26942E-03121549 0.109E-01 0.542E-02
RMM: 6 -0.690125583988E+03 -0.40103E-04 -0.48290E-04119707 0.480E-02 0.153E-02
RMM: 7 -0.690125592828E+03 -0.88394E-05 -0.10728E-04110796 0.211E-02 0.815E-03
RMM: 8 -0.690125594119E+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 -0.204460
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 -0.690207629595E+03 -0.82037E-01 -0.42913E+01113880 0.157E+01 0.160E+00
RMM: 2 -0.690252848002E+03 -0.45218E-01 -0.72574E-01113880 0.200E+00 0.937E-01
RMM: 3 -0.690252226168E+03 0.62183E-03 -0.96847E-02113880 0.766E-01 0.411E-01
RMM: 4 -0.690253320658E+03 -0.10945E-02 -0.22942E-02116387 0.342E-01 0.152E-01
RMM: 5 -0.690253658625E+03 -0.33797E-03 -0.44053E-03121450 0.140E-01 0.710E-02
RMM: 6 -0.690253724023E+03 -0.65398E-04 -0.79074E-04120457 0.616E-02 0.198E-02
RMM: 7 -0.690253738542E+03 -0.14519E-04 -0.17748E-04123077 0.270E-02 0.108E-02
RMM: 8 -0.690253740759E+03 -0.22168E-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 -0.690467797728E+03 -0.21406E+00 -0.22825E+01114336 0.115E+01 0.115E+00
RMM: 2 -0.690492273908E+03 -0.24476E-01 -0.38685E-01113880 0.146E+00 0.689E-01
RMM: 3 -0.690492186739E+03 0.87170E-04 -0.52026E-02113880 0.557E-01 0.301E-01
RMM: 4 -0.690492816567E+03 -0.62983E-03 -0.12650E-02117582 0.250E-01 0.106E-01
RMM: 5 -0.690492987245E+03 -0.17068E-03 -0.22505E-03120692 0.101E-01 0.500E-02
RMM: 6 -0.690493022945E+03 -0.35699E-04 -0.43056E-04120445 0.452E-02 0.143E-02
RMM: 7 -0.690493030895E+03 -0.79504E-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 -0.690563866799E+03 -0.70844E-01 -0.40083E+01113880 0.152E+01 0.153E+00
RMM: 2 -0.690606649944E+03 -0.42783E-01 -0.67837E-01113880 0.194E+00 0.914E-01
RMM: 3 -0.690606472274E+03 0.17767E-03 -0.91566E-02113880 0.739E-01 0.397E-01
RMM: 4 -0.690607602652E+03 -0.11304E-02 -0.22166E-02117630 0.332E-01 0.141E-01
RMM: 5 -0.690607903240E+03 -0.30059E-03 -0.39226E-03120567 0.134E-01 0.661E-02
RMM: 6 -0.690607967395E+03 -0.64155E-04 -0.75821E-04121456 0.600E-02 0.188E-02
RMM: 7 -0.690607981836E+03 -0.14441E-04 -0.16509E-04119722 0.258E-02 0.921E-03
RMM: 8 -0.690607983688E+03 -0.18517E-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 -0.690811533680E+03 -0.20355E+00 -0.22958E+01114192 0.115E+01 0.114E+00
RMM: 2 -0.690836417130E+03 -0.24883E-01 -0.38572E-01113880 0.145E+00 0.688E-01
RMM: 3 -0.690836079579E+03 0.33755E-03 -0.52002E-02113887 0.555E-01 0.290E-01
RMM: 4 -0.690836765967E+03 -0.68639E-03 -0.12404E-02118023 0.245E-01 0.105E-01
RMM: 5 -0.690836918913E+03 -0.15295E-03 -0.20638E-03120026 0.996E-02 0.486E-02
RMM: 6 -0.690836956038E+03 -0.37124E-04 -0.41493E-04121385 0.442E-02 0.147E-02
RMM: 7 -0.690836962547E+03 -0.65091E-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 -0.690901280022E+03 -0.64324E-01 -0.41652E+01113880 0.155E+01 0.153E+00
RMM: 2 -0.690946926172E+03 -0.45646E-01 -0.70094E-01113880 0.195E+00 0.915E-01
RMM: 3 -0.690946821050E+03 0.10512E-03 -0.93882E-02113903 0.746E-01 0.402E-01
RMM: 4 -0.690947994891E+03 -0.11738E-02 -0.22383E-02117742 0.330E-01 0.144E-01
RMM: 5 -0.690948291346E+03 -0.29645E-03 -0.37923E-03120445 0.134E-01 0.683E-02
RMM: 6 -0.690948357233E+03 -0.65887E-04 -0.73712E-04121337 0.594E-02 0.186E-02
RMM: 7 -0.690948369092E+03 -0.11859E-04 -0.15809E-04119838 0.264E-02 0.113E-02
RMM: 8 -0.690948371616E+03 -0.25243E-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 -0.691154538036E+03 -0.20617E+00 -0.27651E+01114042 0.126E+01 0.124E+00
RMM: 2 -0.691181495990E+03 -0.26958E-01 -0.44505E-01113880 0.157E+00 0.738E-01
RMM: 3 -0.691181213758E+03 0.28223E-03 -0.63191E-02113891 0.609E-01 0.304E-01
RMM: 4 -0.691182120531E+03 -0.90677E-03 -0.15364E-02118911 0.270E-01 0.112E-01
RMM: 5 -0.691182294584E+03 -0.17405E-03 -0.24004E-03118987 0.108E-01 0.517E-02
RMM: 6 -0.691182340796E+03 -0.46213E-04 -0.53905E-04122938 0.493E-02 0.177E-02
RMM: 7 -0.691182349320E+03 -0.85235E-05 -0.10160E-04107234 0.204E-02 0.754E-03
RMM: 8 -0.691182350588E+03 -0.12678E-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 -0.316697 -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 -0.691226236318E+03 -0.43887E-01 -0.22571E+01114660 0.114E+01 0.111E+00
RMM: 2 -0.691248264441E+03 -0.22028E-01 -0.36401E-01113880 0.142E+00 0.668E-01
RMM: 3 -0.691247992108E+03 0.27233E-03 -0.51808E-02113893 0.552E-01 0.274E-01
RMM: 4 -0.691248743852E+03 -0.75174E-03 -0.12637E-02118978 0.245E-01 0.100E-01
RMM: 5 -0.691248883960E+03 -0.14011E-03 -0.19704E-03118931 0.983E-02 0.461E-02
RMM: 6 -0.691248921858E+03 -0.37899E-04 -0.44502E-04123308 0.447E-02 0.163E-02
RMM: 7 -0.691248928620E+03 -0.67619E-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 -0.691418118264E+03 -0.16920E+00 -0.26045E+01113892 0.122E+01 0.121E+00
RMM: 2 -0.691444737296E+03 -0.26619E-01 -0.42985E-01113880 0.153E+00 0.737E-01
RMM: 3 -0.691444162739E+03 0.57456E-03 -0.58069E-02113880 0.581E-01 0.317E-01
RMM: 4 -0.691444852959E+03 -0.69022E-03 -0.14280E-02117597 0.261E-01 0.115E-01
RMM: 5 -0.691445048481E+03 -0.19552E-03 -0.25698E-03120843 0.106E-01 0.551E-02
RMM: 6 -0.691445086553E+03 -0.38072E-04 -0.47620E-04120422 0.472E-02 0.152E-02
RMM: 7 -0.691445095211E+03 -0.86579E-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 -0.691475424573E+03 -0.30338E-01 -0.15419E+01114912 0.941E+00 0.929E-01
RMM: 2 -0.691490959552E+03 -0.15535E-01 -0.25253E-01113880 0.117E+00 0.566E-01
RMM: 3 -0.691490619143E+03 0.34041E-03 -0.34381E-02113880 0.447E-01 0.238E-01
RMM: 4 -0.691491063337E+03 -0.44419E-03 -0.84800E-03117959 0.201E-01 0.862E-02
RMM: 5 -0.691491175224E+03 -0.11189E-03 -0.14876E-03120601 0.811E-02 0.414E-02
RMM: 6 -0.691491198233E+03 -0.23010E-04 -0.28333E-04120503 0.362E-02 0.119E-02
RMM: 7 -0.691491203103E+03 -0.48697E-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 -0.691632808922E+03 -0.14161E+00 -0.36687E+01113880 0.145E+01 0.145E+00
RMM: 2 -0.691678724179E+03 -0.45915E-01 -0.68100E-01113880 0.189E+00 0.884E-01
RMM: 3 -0.691678492823E+03 0.23136E-03 -0.86154E-02113890 0.708E-01 0.435E-01
RMM: 4 -0.691679055502E+03 -0.56268E-03 -0.21028E-02116860 0.320E-01 0.154E-01
RMM: 5 -0.691679371551E+03 -0.31605E-03 -0.39218E-03121869 0.130E-01 0.699E-02
RMM: 6 -0.691679427665E+03 -0.56114E-04 -0.68028E-04120269 0.567E-02 0.170E-02
RMM: 7 -0.691679440009E+03 -0.12344E-04 -0.15140E-04118580 0.248E-02 0.993E-03
RMM: 8 -0.691679441894E+03 -0.18851E-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 -0.691686432764E+03 -0.69928E-02 -0.40481E+00120138 0.483E+00 0.477E-01
RMM: 2 -0.691691347783E+03 -0.49150E-02 -0.73259E-02113880 0.622E-01 0.289E-01
RMM: 3 -0.691691349993E+03 -0.22105E-05 -0.93784E-03113889 0.233E-01 0.138E-01
RMM: 4 -0.691691429303E+03 -0.79309E-04 -0.23101E-03117211 0.105E-01 0.473E-02
RMM: 5 -0.691691463369E+03 -0.34066E-04 -0.42124E-04121671 0.424E-02 0.226E-02
RMM: 6 -0.691691469435E+03 -0.60660E-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 -0.691858363554E+03 -0.16690E+00 -0.41566E+01113880 0.154E+01 0.151E+00
RMM: 2 -0.691903864356E+03 -0.45501E-01 -0.69010E-01113880 0.192E+00 0.886E-01
RMM: 3 -0.691904201475E+03 -0.33712E-03 -0.89449E-02113899 0.724E-01 0.381E-01
RMM: 4 -0.691905361452E+03 -0.11600E-02 -0.21472E-02117003 0.322E-01 0.124E-01
RMM: 5 -0.691905667656E+03 -0.30620E-03 -0.39186E-03121106 0.131E-01 0.595E-02
RMM: 6 -0.691905729076E+03 -0.61420E-04 -0.71857E-04121383 0.572E-02 0.200E-02
RMM: 7 -0.691905740258E+03 -0.11182E-04 -0.13760E-04115526 0.244E-02 0.945E-03
RMM: 8 -0.691905742603E+03 -0.23448E-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 -0.691927441941E+03 -0.21702E-01 -0.18115E+01114048 0.102E+01 0.997E-01
RMM: 2 -0.691947051581E+03 -0.19610E-01 -0.30000E-01113880 0.127E+00 0.587E-01
RMM: 3 -0.691947112790E+03 -0.61209E-04 -0.39064E-02113896 0.479E-01 0.248E-01
RMM: 4 -0.691947638519E+03 -0.52573E-03 -0.94042E-03117222 0.213E-01 0.815E-02
RMM: 5 -0.691947765366E+03 -0.12685E-03 -0.16785E-03120836 0.868E-02 0.387E-02
RMM: 6 -0.691947792213E+03 -0.26847E-04 -0.31653E-04121245 0.379E-02 0.132E-02
RMM: 7 -0.691947796826E+03 -0.46132E-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 -0.692099011822E+03 -0.15122E+00 -0.38188E+01113880 0.148E+01 0.143E+00
RMM: 2 -0.692143188270E+03 -0.44176E-01 -0.64736E-01113880 0.185E+00 0.874E-01
RMM: 3 -0.692143065651E+03 0.12262E-03 -0.82071E-02113884 0.688E-01 0.392E-01
RMM: 4 -0.692143947714E+03 -0.88206E-03 -0.20179E-02116904 0.310E-01 0.131E-01
RMM: 5 -0.692144251567E+03 -0.30385E-03 -0.38177E-03121719 0.127E-01 0.668E-02
RMM: 6 -0.692144304971E+03 -0.53405E-04 -0.66316E-04120448 0.554E-02 0.194E-02
RMM: 7 -0.692144316523E+03 -0.11552E-04 -0.13555E-04114500 0.237E-02 0.104E-02
RMM: 8 -0.692144318344E+03 -0.18210E-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 -0.692161648828E+03 -0.17332E-01 -0.15294E+01115050 0.936E+00 0.905E-01
RMM: 2 -0.692178907050E+03 -0.17258E-01 -0.25575E-01113880 0.116E+00 0.552E-01
RMM: 3 -0.692178855373E+03 0.51677E-04 -0.32708E-02113881 0.434E-01 0.236E-01
RMM: 4 -0.692179266058E+03 -0.41069E-03 -0.80576E-03117284 0.195E-01 0.782E-02
RMM: 5 -0.692179382576E+03 -0.11652E-03 -0.14862E-03121550 0.794E-02 0.407E-02
RMM: 6 -0.692179404090E+03 -0.21514E-04 -0.26518E-04119883 0.348E-02 0.123E-02
RMM: 7 -0.692179408422E+03 -0.43325E-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 -0.692299999588E+03 -0.12060E+00 -0.40822E+01113880 0.153E+01 0.151E+00
RMM: 2 -0.692346254352E+03 -0.46255E-01 -0.70131E-01113880 0.193E+00 0.918E-01
RMM: 3 -0.692345934278E+03 0.32007E-03 -0.92070E-02113880 0.728E-01 0.422E-01
RMM: 4 -0.692347021473E+03 -0.10872E-02 -0.22048E-02117452 0.326E-01 0.165E-01
RMM: 5 -0.692347327899E+03 -0.30643E-03 -0.39592E-03120691 0.133E-01 0.744E-02
RMM: 6 -0.692347396917E+03 -0.69017E-04 -0.79837E-04121601 0.601E-02 0.204E-02
RMM: 7 -0.692347408777E+03 -0.11860E-04 -0.15657E-04119541 0.252E-02 0.117E-02
RMM: 8 -0.692347410879E+03 -0.21028E-05 -0.24534E-05 78601 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 -0.692352559105E+03 -0.51503E-02 -0.37958E+00120462 0.466E+00 0.452E-01
RMM: 2 -0.692356785814E+03 -0.42267E-02 -0.64242E-02113880 0.583E-01 0.277E-01
RMM: 3 -0.692356773339E+03 0.12475E-04 -0.84937E-03113880 0.221E-01 0.122E-01
RMM: 4 -0.692356886983E+03 -0.11364E-03 -0.20483E-03117667 0.987E-02 0.463E-02
RMM: 5 -0.692356914923E+03 -0.27940E-04 -0.36743E-04120519 0.402E-02 0.220E-02
RMM: 6 -0.692356921114E+03 -0.61909E-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 -0.692469870655E+03 -0.11296E+00 -0.33639E+01113880 0.139E+01 0.136E+00
RMM: 2 -0.692507012851E+03 -0.37142E-01 -0.57116E-01113880 0.175E+00 0.813E-01
RMM: 3 -0.692506876524E+03 0.13633E-03 -0.74447E-02113882 0.660E-01 0.354E-01
RMM: 4 -0.692507776329E+03 -0.89980E-03 -0.17969E-02117459 0.296E-01 0.125E-01
RMM: 5 -0.692508019263E+03 -0.24293E-03 -0.31399E-03120277 0.118E-01 0.598E-02
RMM: 6 -0.692508071084E+03 -0.51821E-04 -0.61871E-04120184 0.534E-02 0.170E-02
RMM: 7 -0.692508081882E+03 -0.10798E-04 -0.12572E-04114568 0.224E-02 0.841E-03
RMM: 8 -0.692508083493E+03 -0.16109E-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 -0.692516417217E+03 -0.83353E-02 -0.59664E+00115584 0.584E+00 0.566E-01
RMM: 2 -0.692522980744E+03 -0.65635E-02 -0.10126E-01113880 0.736E-01 0.343E-01
RMM: 3 -0.692522940896E+03 0.39848E-04 -0.13242E-02113881 0.278E-01 0.147E-01
RMM: 4 -0.692523108098E+03 -0.16720E-03 -0.31967E-03117612 0.125E-01 0.513E-02
RMM: 5 -0.692523149343E+03 -0.41245E-04 -0.55401E-04120150 0.498E-02 0.247E-02
RMM: 6 -0.692523158323E+03 -0.89799E-05 -0.10994E-04111376 0.225E-02 0.709E-03
RMM: 7 -0.692523160062E+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 -0.692621318602E+03 -0.98160E-01 -0.39035E+01113880 0.149E+01 0.141E+00
RMM: 2 -0.692668905389E+03 -0.47587E-01 -0.67225E-01113880 0.187E+00 0.857E-01
RMM: 3 -0.692669125881E+03 -0.22049E-03 -0.81028E-02113895 0.689E-01 0.392E-01
RMM: 4 -0.692669859647E+03 -0.73377E-03 -0.19234E-02116334 0.310E-01 0.122E-01
RMM: 5 -0.692670170461E+03 -0.31081E-03 -0.36959E-03121701 0.126E-01 0.663E-02
RMM: 6 -0.692670222077E+03 -0.51616E-04 -0.61556E-04118865 0.544E-02 0.175E-02
RMM: 7 -0.692670233859E+03 -0.11782E-04 -0.13660E-04117471 0.241E-02 0.958E-03
RMM: 8 -0.692670235887E+03 -0.20281E-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 -0.692675360411E+03 -0.51266E-02 -0.54488E+00117612 0.557E+00 0.522E-01
RMM: 2 -0.692681888082E+03 -0.65277E-02 -0.92950E-02113880 0.697E-01 0.319E-01
RMM: 3 -0.692681914717E+03 -0.26635E-04 -0.11230E-02113898 0.257E-01 0.143E-01
RMM: 4 -0.692682028956E+03 -0.11424E-03 -0.26705E-03116527 0.115E-01 0.442E-02
RMM: 5 -0.692682070754E+03 -0.41799E-04 -0.50717E-04121596 0.466E-02 0.241E-02
RMM: 6 -0.692682077686E+03 -0.69314E-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 -0.692759581855E+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 -0.692814401960E+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 -0.22648E-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 -0.692816787572E+03 -0.23139E-02 -0.30415E+00119922 0.414E+00 0.383E-01
RMM: 2 -0.692820433365E+03 -0.36458E-02 -0.51933E-02113880 0.517E-01 0.236E-01
RMM: 3 -0.692820481467E+03 -0.48101E-04 -0.63252E-03113880 0.191E-01 0.109E-01
RMM: 4 -0.692820546137E+03 -0.64670E-04 -0.14308E-03115939 0.850E-02 0.357E-02
RMM: 5 -0.692820571640E+03 -0.25503E-04 -0.29061E-04122169 0.349E-02 0.181E-02
RMM: 6 -0.692820575833E+03 -0.41929E-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 -0.692897322717E+03 -0.76751E-01 -0.48091E+01113880 0.164E+01 0.153E+00
RMM: 2 -0.692956901280E+03 -0.59579E-01 -0.83366E-01113880 0.207E+00 0.916E-01
RMM: 3 -0.692957798740E+03 -0.89746E-03 -0.99510E-02113880 0.762E-01 0.421E-01
RMM: 4 -0.692958713126E+03 -0.91439E-03 -0.22850E-02115661 0.341E-01 0.129E-01
RMM: 5 -0.692959114064E+03 -0.40094E-03 -0.46475E-03122048 0.139E-01 0.681E-02
RMM: 6 -0.692959175033E+03 -0.60969E-04 -0.73625E-04118015 0.599E-02 0.188E-02
RMM: 7 -0.692959188694E+03 -0.13662E-04 -0.16316E-04119364 0.266E-02 0.111E-02
RMM: 8 -0.692959191441E+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 -0.692962129002E+03 -0.29403E-02 -0.58200E+00114918 0.572E+00 0.527E-01
RMM: 2 -0.692969174831E+03 -0.70458E-02 -0.99595E-02113880 0.716E-01 0.319E-01
RMM: 3 -0.692969240469E+03 -0.65637E-04 -0.11881E-02113880 0.263E-01 0.142E-01
RMM: 4 -0.692969364197E+03 -0.12373E-03 -0.27375E-03115868 0.118E-01 0.433E-02
RMM: 5 -0.692969410080E+03 -0.45883E-04 -0.54834E-04121895 0.478E-02 0.232E-02
RMM: 6 -0.692969417278E+03 -0.71970E-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 -0.693025128460E+03 -0.55718E-01 -0.57493E+01113880 0.180E+01 0.163E+00
RMM: 2 -0.693099401940E+03 -0.74273E-01 -0.10009E+00113880 0.226E+00 0.984E-01
RMM: 3 -0.693101126252E+03 -0.17243E-02 -0.11537E-01113902 0.820E-01 0.473E-01
RMM: 4 -0.693102052046E+03 -0.92579E-03 -0.26263E-02115458 0.367E-01 0.139E-01
RMM: 5 -0.693102529524E+03 -0.47748E-03 -0.53436E-03122437 0.149E-01 0.772E-02
RMM: 6 -0.693102598701E+03 -0.69177E-04 -0.81698E-04118255 0.637E-02 0.197E-02
RMM: 7 -0.693102613643E+03 -0.14942E-04 -0.17915E-04120811 0.280E-02 0.114E-02
RMM: 8 -0.693102616698E+03 -0.30545E-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 -0.693103687972E+03 -0.10743E-02 -0.45865E+00118374 0.509E+00 0.456E-01
RMM: 2 -0.693109430599E+03 -0.57426E-02 -0.78202E-02113880 0.633E-01 0.278E-01
RMM: 3 -0.693109528759E+03 -0.98160E-04 -0.89587E-03113899 0.229E-01 0.128E-01
RMM: 4 -0.693109614208E+03 -0.85449E-04 -0.20581E-03115745 0.102E-01 0.379E-02
RMM: 5 -0.693109649688E+03 -0.35480E-04 -0.40997E-04122215 0.414E-02 0.213E-02
RMM: 6 -0.693109654963E+03 -0.52751E-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 -0.693167222473E+03 -0.57573E-01 -0.49943E+01113880 0.168E+01 0.152E+00
RMM: 2 -0.693232325904E+03 -0.65103E-01 -0.88362E-01113880 0.211E+00 0.913E-01
RMM: 3 -0.693234742959E+03 -0.24171E-02 -0.10188E-01113895 0.766E-01 0.476E-01
RMM: 4 -0.693235422252E+03 -0.67929E-03 -0.22751E-02115252 0.343E-01 0.147E-01
RMM: 5 -0.693235871138E+03 -0.44889E-03 -0.47799E-03122858 0.140E-01 0.746E-02
RMM: 6 -0.693235933526E+03 -0.62389E-04 -0.72522E-04117491 0.599E-02 0.196E-02
RMM: 7 -0.693235947638E+03 -0.14112E-04 -0.16210E-04118692 0.264E-02 0.105E-02
RMM: 8 -0.693235949883E+03 -0.22449E-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 -0.693233451496E+03 0.24961E-02 -0.15559E+01113880 0.934E+00 0.839E-01
RMM: 2 -0.693253236643E+03 -0.19785E-01 -0.26998E-01113880 0.117E+00 0.507E-01
RMM: 3 -0.693253925717E+03 -0.68907E-03 -0.30864E-02113892 0.422E-01 0.255E-01
RMM: 4 -0.693254172379E+03 -0.24666E-03 -0.69341E-03115310 0.189E-01 0.775E-02
RMM: 5 -0.693254306449E+03 -0.13407E-03 -0.14477E-03122878 0.767E-02 0.410E-02
RMM: 6 -0.693254325413E+03 -0.18964E-04 -0.21902E-04116608 0.330E-02 0.101E-02
RMM: 7 -0.693254329444E+03 -0.40310E-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 -0.693313385057E+03 -0.59060E-01 -0.53816E+01113880 0.174E+01 0.155E+00
RMM: 2 -0.693384315221E+03 -0.70930E-01 -0.94836E-01113880 0.218E+00 0.914E-01
RMM: 3 -0.693387399827E+03 -0.30846E-02 -0.10766E-01113907 0.790E-01 0.458E-01
RMM: 4 -0.693388294174E+03 -0.89435E-03 -0.24112E-02114976 0.354E-01 0.125E-01
RMM: 5 -0.693388755193E+03 -0.46102E-03 -0.50608E-03122944 0.144E-01 0.730E-02
RMM: 6 -0.693388816422E+03 -0.61229E-04 -0.75028E-04116885 0.613E-02 0.203E-02
RMM: 7 -0.693388830926E+03 -0.14504E-04 -0.17427E-04120121 0.274E-02 0.111E-02
RMM: 8 -0.693388833422E+03 -0.24964E-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 -0.693369451246E+03 0.19380E-01 -0.41497E+01113880 0.153E+01 0.136E+00
RMM: 2 -0.693423948784E+03 -0.54498E-01 -0.73024E-01113880 0.192E+00 0.804E-01
RMM: 3 -0.693426238618E+03 -0.22898E-02 -0.82460E-02113911 0.692E-01 0.400E-01
RMM: 4 -0.693426929114E+03 -0.69050E-03 -0.18463E-02114952 0.310E-01 0.108E-01
RMM: 5 -0.693427279652E+03 -0.35054E-03 -0.38754E-03122939 0.126E-01 0.631E-02
RMM: 6 -0.693427326475E+03 -0.46823E-04 -0.57310E-04116603 0.536E-02 0.175E-02
RMM: 7 -0.693427337515E+03 -0.11040E-04 -0.13345E-04116326 0.240E-02 0.976E-03
RMM: 8 -0.693427339396E+03 -0.18815E-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 -0.693454841752E+03 -0.27504E-01 -0.74093E+01113880 0.204E+01 0.180E+00
RMM: 2 -0.693558934990E+03 -0.10409E+00 -0.13432E+00113880 0.257E+00 0.107E+00
RMM: 3 -0.693563601687E+03 -0.46667E-02 -0.14833E-01113887 0.920E-01 0.551E-01
RMM: 4 -0.693564571616E+03 -0.96993E-03 -0.33085E-02114940 0.413E-01 0.151E-01
RMM: 5 -0.693565204894E+03 -0.63328E-03 -0.67617E-03123375 0.165E-01 0.853E-02
RMM: 6 -0.693565286620E+03 -0.81726E-04 -0.94793E-04118361 0.690E-02 0.244E-02
RMM: 7 -0.693565304880E+03 -0.18260E-04 -0.20511E-04122839 0.301E-02 0.113E-02
RMM: 8 -0.693565307992E+03 -0.31126E-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 -0.693556080289E+03 0.92246E-02 -0.20191E+01114030 0.107E+01 0.924E-01
RMM: 2 -0.693583251720E+03 -0.27171E-01 -0.35489E-01113880 0.133E+00 0.557E-01
RMM: 3 -0.693584237348E+03 -0.98563E-03 -0.38294E-02113887 0.473E-01 0.277E-01
RMM: 4 -0.693584529927E+03 -0.29258E-03 -0.86212E-03114722 0.212E-01 0.717E-02
RMM: 5 -0.693584698590E+03 -0.16866E-03 -0.18469E-03123266 0.866E-02 0.432E-02
RMM: 6 -0.693584720740E+03 -0.22149E-04 -0.26375E-04117411 0.365E-02 0.115E-02
RMM: 7 -0.693584725577E+03 -0.48370E-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 -0.693625805705E+03 -0.41085E-01 -0.62397E+01113880 0.187E+01 0.164E+00
RMM: 2 -0.693712746058E+03 -0.86940E-01 -0.11274E+00113880 0.236E+00 0.966E-01
RMM: 3 -0.693717365055E+03 -0.46190E-02 -0.12562E-01113894 0.846E-01 0.503E-01
RMM: 4 -0.693718311236E+03 -0.94618E-03 -0.27234E-02114952 0.376E-01 0.138E-01
RMM: 5 -0.693718858641E+03 -0.54740E-03 -0.56440E-03123863 0.151E-01 0.750E-02
RMM: 6 -0.693718931026E+03 -0.72385E-04 -0.79586E-04118852 0.629E-02 0.211E-02
RMM: 7 -0.693718946397E+03 -0.15371E-04 -0.17208E-04118871 0.271E-02 0.106E-02
RMM: 8 -0.693718948539E+03 -0.21423E-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 -0.693667661421E+03 0.51285E-01 -0.66044E+01113880 0.193E+01 0.169E+00
RMM: 2 -0.693760855066E+03 -0.93194E-01 -0.12053E+00113880 0.242E+00 0.992E-01
RMM: 3 -0.693766117270E+03 -0.52622E-02 -0.13465E-01113894 0.871E-01 0.519E-01
RMM: 4 -0.693767121360E+03 -0.10041E-02 -0.29013E-02114944 0.387E-01 0.142E-01
RMM: 5 -0.693767706290E+03 -0.58493E-03 -0.60200E-03123998 0.155E-01 0.778E-02
RMM: 6 -0.693767782564E+03 -0.76275E-04 -0.84498E-04118931 0.646E-02 0.224E-02
RMM: 7 -0.693767798865E+03 -0.16301E-04 -0.18170E-04119863 0.278E-02 0.109E-02
RMM: 8 -0.693767801150E+03 -0.22846E-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 -0.693781418318E+03 -0.13619E-01 -0.88916E+01113880 0.223E+01 0.194E+00
RMM: 2 -0.693912485888E+03 -0.13107E+00 -0.16594E+00113880 0.282E+00 0.114E+00
RMM: 3 -0.693920741939E+03 -0.82561E-02 -0.18831E-01114191 0.101E+00 0.606E-01
RMM: 4 -0.693921759695E+03 -0.10178E-02 -0.37383E-02114857 0.441E-01 0.156E-01
RMM: 5 -0.693922530459E+03 -0.77076E-03 -0.80022E-03123420 0.179E-01 0.879E-02
RMM: 6 -0.693922632632E+03 -0.10217E-03 -0.11629E-03120021 0.750E-02 0.304E-02
RMM: 7 -0.693922653753E+03 -0.21121E-04 -0.23227E-04122463 0.317E-02 0.115E-02
RMM: 8 -0.693922656879E+03 -0.31267E-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 -0.693865238865E+03 0.57415E-01 -0.63113E+01113880 0.188E+01 0.163E+00
RMM: 2 -0.693957247362E+03 -0.92008E-01 -0.11695E+00113880 0.237E+00 0.959E-01
RMM: 3 -0.693962881265E+03 -0.56339E-02 -0.13104E-01114198 0.848E-01 0.504E-01
RMM: 4 -0.693963653012E+03 -0.77175E-03 -0.26253E-02114851 0.370E-01 0.127E-01
RMM: 5 -0.693964190487E+03 -0.53747E-03 -0.56270E-03123442 0.150E-01 0.732E-02
RMM: 6 -0.693964261589E+03 -0.71103E-04 -0.81705E-04119535 0.629E-02 0.244E-02
RMM: 7 -0.693964276580E+03 -0.14990E-04 -0.16486E-04118369 0.267E-02 0.977E-03
RMM: 8 -0.693964278696E+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 -0.693942314288E+03 0.21962E-01 -0.10871E+02113880 0.246E+01 0.213E+00
RMM: 2 -0.694109770283E+03 -0.16746E+00 -0.20781E+00113880 0.314E+00 0.126E+00
RMM: 3 -0.694120418601E+03 -0.10648E-01 -0.23224E-01114140 0.111E+00 0.675E-01
RMM: 4 -0.694121483994E+03 -0.10654E-02 -0.44941E-02114704 0.484E-01 0.170E-01
RMM: 5 -0.694122402676E+03 -0.91868E-03 -0.96153E-03123356 0.197E-01 0.961E-02
RMM: 6 -0.694122524142E+03 -0.12147E-03 -0.13851E-03119691 0.823E-02 0.367E-02
RMM: 7 -0.694122549937E+03 -0.25795E-04 -0.27958E-04122525 0.354E-02 0.116E-02
RMM: 8 -0.694122554199E+03 -0.42621E-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 -0.694048375424E+03 0.74175E-01 -0.74281E+01113880 0.203E+01 0.175E+00
RMM: 2 -0.694159566258E+03 -0.11119E+00 -0.13894E+00113880 0.258E+00 0.104E+00
RMM: 3 -0.694165376398E+03 -0.58101E-02 -0.14687E-01113880 0.910E-01 0.542E-01
RMM: 4 -0.694166345226E+03 -0.96883E-03 -0.31531E-02114675 0.406E-01 0.135E-01
RMM: 5 -0.694166975303E+03 -0.63008E-03 -0.67783E-03123238 0.165E-01 0.804E-02
RMM: 6 -0.694167061634E+03 -0.86331E-04 -0.98438E-04119029 0.695E-02 0.276E-02
RMM: 7 -0.694167080932E+03 -0.19298E-04 -0.20680E-04121480 0.301E-02 0.105E-02
RMM: 8 -0.694167083883E+03 -0.29501E-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 -0.694134335497E+03 0.32745E-01 -0.11588E+02113880 0.253E+01 0.220E+00
RMM: 2 -0.694315560556E+03 -0.18123E+00 -0.22526E+00113880 0.324E+00 0.129E+00
RMM: 3 -0.694327281623E+03 -0.11721E-01 -0.24966E-01114012 0.115E+00 0.717E-01
RMM: 4 -0.694328439131E+03 -0.11575E-02 -0.50180E-02114798 0.509E-01 0.184E-01
RMM: 5 -0.694329438564E+03 -0.99943E-03 -0.10408E-02123332 0.204E-01 0.999E-02
RMM: 6 -0.694329571456E+03 -0.13289E-03 -0.15155E-03120165 0.854E-02 0.407E-02
RMM: 7 -0.694329599622E+03 -0.28167E-04 -0.30021E-04122120 0.365E-02 0.121E-02
RMM: 8 -0.694329604154E+03 -0.45322E-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 -0.694223528927E+03 0.10607E+00 -0.90814E+01113880 0.224E+01 0.195E+00
RMM: 2 -0.694363986429E+03 -0.14046E+00 -0.17520E+00113880 0.286E+00 0.114E+00
RMM: 3 -0.694373311777E+03 -0.93253E-02 -0.19350E-01113885 0.102E+00 0.624E-01
RMM: 4 -0.694374485672E+03 -0.11739E-02 -0.40123E-02114885 0.453E-01 0.161E-01
RMM: 5 -0.694375269787E+03 -0.78412E-03 -0.82156E-03123416 0.180E-01 0.890E-02
RMM: 6 -0.694375372671E+03 -0.10288E-03 -0.11835E-03119791 0.756E-02 0.344E-02
RMM: 7 -0.694375395358E+03 -0.22687E-04 -0.23935E-04121146 0.324E-02 0.109E-02
RMM: 8 -0.694375398750E+03 -0.33921E-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 -0.694300985259E+03 0.74410E-01 -0.14643E+02113880 0.283E+01 0.248E+00
RMM: 2 -0.694544197476E+03 -0.24321E+00 -0.29918E+00113880 0.368E+00 0.144E+00
RMM: 3 -0.694563120528E+03 -0.18923E-01 -0.34528E-01114170 0.132E+00 0.820E-01
RMM: 4 -0.694564256235E+03 -0.11357E-02 -0.65007E-02114856 0.575E-01 0.210E-01
RMM: 5 -0.694565544871E+03 -0.12886E-02 -0.13380E-02123077 0.230E-01 0.109E-01
RMM: 6 -0.694565705500E+03 -0.16063E-03 -0.19394E-03121428 0.957E-02 0.517E-02
RMM: 7 -0.694565736892E+03 -0.31392E-04 -0.34916E-04119505 0.406E-02 0.123E-02
RMM: 8 -0.694565743407E+03 -0.65153E-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 -0.694357431539E+03 0.20831E+00 -0.15184E+02113880 0.289E+01 0.255E+00
RMM: 2 -0.694613163268E+03 -0.25573E+00 -0.31516E+00113880 0.379E+00 0.147E+00
RMM: 3 -0.694633369709E+03 -0.20206E-01 -0.35899E-01114028 0.136E+00 0.842E-01
RMM: 4 -0.694634790851E+03 -0.14211E-02 -0.70933E-02114850 0.601E-01 0.218E-01
RMM: 5 -0.694636217866E+03 -0.14270E-02 -0.14923E-02123175 0.242E-01 0.117E-01
RMM: 6 -0.694636381585E+03 -0.16372E-03 -0.21289E-03121189 0.101E-01 0.565E-02
RMM: 7 -0.694636417859E+03 -0.36273E-04 -0.39750E-04118479 0.434E-02 0.128E-02
RMM: 8 -0.694636425553E+03 -0.76942E-05 -0.94453E-05103135 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 -0.694459234716E+03 0.17718E+00 -0.19588E+02113880 0.327E+01 0.287E+00
RMM: 2 -0.694812558279E+03 -0.35332E+00 -0.42661E+00113880 0.435E+00 0.168E+00
RMM: 3 -0.694837326247E+03 -0.24768E-01 -0.46338E-01113896 0.155E+00 0.985E-01
RMM: 4 -0.694838063955E+03 -0.73771E-03 -0.96262E-02114681 0.701E-01 0.246E-01
RMM: 5 -0.694839931913E+03 -0.18680E-02 -0.20841E-02122405 0.285E-01 0.139E-01
RMM: 6 -0.694840149452E+03 -0.21754E-03 -0.30198E-03121710 0.119E-01 0.744E-02
RMM: 7 -0.694840196319E+03 -0.46867E-04 -0.55755E-04114240 0.531E-02 0.145E-02
RMM: 8 -0.694840210095E+03 -0.13776E-04 -0.16456E-04117943 0.254E-02 0.115E-02
RMM: 9 -0.694840212427E+03 -0.23326E-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 -0.694813540473E+03 0.26670E-01 -0.27418E+01116934 0.122E+01 0.104E+00
RMM: 2 -0.694854804030E+03 -0.41264E-01 -0.51474E-01113880 0.154E+00 0.621E-01
RMM: 3 -0.694856860033E+03 -0.20560E-02 -0.52084E-02113888 0.537E-01 0.332E-01
RMM: 4 -0.694857156020E+03 -0.29599E-03 -0.11562E-02114665 0.241E-01 0.778E-02
RMM: 5 -0.694857384495E+03 -0.22847E-03 -0.25159E-03122990 0.975E-02 0.476E-02
RMM: 6 -0.694857412901E+03 -0.28406E-04 -0.35319E-04118671 0.412E-02 0.170E-02
RMM: 7 -0.694857419638E+03 -0.67368E-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 -0.694738131314E+03 0.11928E+00 -0.16110E+02113880 0.296E+01 0.261E+00
RMM: 2 -0.695018088797E+03 -0.27996E+00 -0.34410E+00113880 0.392E+00 0.152E+00
RMM: 3 -0.695039220411E+03 -0.21132E-01 -0.37701E-01113934 0.140E+00 0.914E-01
RMM: 4 -0.695039952747E+03 -0.73234E-03 -0.76300E-02114791 0.625E-01 0.244E-01
RMM: 5 -0.695041516602E+03 -0.15639E-02 -0.16396E-02122842 0.255E-01 0.127E-01
RMM: 6 -0.695041699179E+03 -0.18258E-03 -0.23978E-03121124 0.107E-01 0.621E-02
RMM: 7 -0.695041740771E+03 -0.41592E-04 -0.45527E-04116841 0.468E-02 0.136E-02
RMM: 8 -0.695041750777E+03 -0.10006E-04 -0.11723E-04108007 0.213E-02 0.949E-03
RMM: 9 -0.695041752549E+03 -0.17724E-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 -0.695024619596E+03 0.17131E-01 -0.18887E+01117408 0.102E+01 0.862E-01
RMM: 2 -0.695052581934E+03 -0.27962E-01 -0.35229E-01113880 0.128E+00 0.513E-01
RMM: 3 -0.695054187295E+03 -0.16054E-02 -0.36332E-02113905 0.447E-01 0.278E-01
RMM: 4 -0.695054418668E+03 -0.23137E-03 -0.78702E-03114900 0.199E-01 0.682E-02
RMM: 5 -0.695054577129E+03 -0.15846E-03 -0.16718E-03123262 0.805E-02 0.404E-02
RMM: 6 -0.695054597761E+03 -0.20632E-04 -0.24072E-04117774 0.343E-02 0.130E-02
RMM: 7 -0.695054602432E+03 -0.46713E-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 -0.695031073865E+03 0.23524E-01 -0.11483E+02113880 0.250E+01 0.218E+00
RMM: 2 -0.695216977587E+03 -0.18590E+00 -0.23078E+00113880 0.323E+00 0.128E+00
RMM: 3 -0.695229540614E+03 -0.12563E-01 -0.25335E-01114049 0.115E+00 0.719E-01
RMM: 4 -0.695230734450E+03 -0.11938E-02 -0.52416E-02114831 0.512E-01 0.190E-01
RMM: 5 -0.695231738247E+03 -0.10038E-02 -0.10557E-02122684 0.204E-01 0.102E-01
RMM: 6 -0.695231864200E+03 -0.12595E-03 -0.15658E-03119375 0.865E-02 0.385E-02
RMM: 7 -0.695231893955E+03 -0.29755E-04 -0.32946E-04125256 0.372E-02 0.139E-02
RMM: 8 -0.695231898229E+03 -0.42734E-05 -0.55336E-05 90673 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 -0.695216177257E+03 0.15717E-01 -0.21721E+01114774 0.109E+01 0.931E-01
RMM: 2 -0.695248172992E+03 -0.31996E-01 -0.40463E-01113880 0.137E+00 0.552E-01
RMM: 3 -0.695249907896E+03 -0.17349E-02 -0.42303E-02113986 0.480E-01 0.290E-01
RMM: 4 -0.695250214645E+03 -0.30675E-03 -0.90657E-03114627 0.213E-01 0.734E-02
RMM: 5 -0.695250391254E+03 -0.17661E-03 -0.19034E-03122718 0.865E-02 0.432E-02
RMM: 6 -0.695250415203E+03 -0.23949E-04 -0.28460E-04117078 0.372E-02 0.129E-02
RMM: 7 -0.695250420378E+03 -0.51751E-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 -0.695215617469E+03 0.34798E-01 -0.11911E+02113880 0.256E+01 0.220E+00
RMM: 2 -0.695404782314E+03 -0.18916E+00 -0.23424E+00113880 0.329E+00 0.132E+00
RMM: 3 -0.695416334301E+03 -0.11552E-01 -0.25385E-01113893 0.117E+00 0.719E-01
RMM: 4 -0.695417617477E+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 -0.695418851288E+03 -0.13262E-03 -0.17077E-03119709 0.904E-02 0.411E-02
RMM: 7 -0.695418884048E+03 -0.32760E-04 -0.36187E-04123870 0.397E-02 0.136E-02
RMM: 8 -0.695418889523E+03 -0.54753E-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 -0.695414922084E+03 0.39620E-02 -0.78363E+00120030 0.658E+00 0.548E-01
RMM: 2 -0.695426011824E+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 -0.695426696462E+03 -0.65293E-04 -0.71868E-04123180 0.522E-02 0.264E-02
RMM: 6 -0.695426704703E+03 -0.82410E-05 -0.10246E-04109993 0.222E-02 0.697E-03
RMM: 7 -0.695426706539E+03 -0.18354E-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 -0.695421497269E+03 0.52074E-02 -0.10159E+02113880 0.237E+01 0.207E+00
RMM: 2 -0.695576150768E+03 -0.15465E+00 -0.19477E+00113880 0.303E+00 0.122E+00
RMM: 3 -0.695586218793E+03 -0.10068E-01 -0.21500E-01114026 0.108E+00 0.665E-01
RMM: 4 -0.695587646585E+03 -0.14278E-02 -0.45422E-02114929 0.479E-01 0.180E-01
RMM: 5 -0.695588595331E+03 -0.94875E-03 -0.96996E-03122970 0.197E-01 0.101E-01
RMM: 6 -0.695588715155E+03 -0.11982E-03 -0.14348E-03118960 0.833E-02 0.304E-02
RMM: 7 -0.695588744163E+03 -0.29007E-04 -0.32396E-04127027 0.366E-02 0.138E-02
RMM: 8 -0.695588747952E+03 -0.37894E-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 -0.695577056524E+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 -0.695604420459E+03 -0.14365E-02 -0.35450E-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 -0.21174E-04 -0.24464E-04116673 0.345E-02 0.103E-02
RMM: 7 -0.695604922835E+03 -0.45490E-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 -0.695630701671E+03 -0.25783E-01 -0.84758E+01113880 0.217E+01 0.190E+00
RMM: 2 -0.695752186533E+03 -0.12148E+00 -0.15469E+00113880 0.274E+00 0.112E+00
RMM: 3 -0.695759035240E+03 -0.68487E-02 -0.16743E-01113937 0.971E-01 0.584E-01
RMM: 4 -0.695760411503E+03 -0.13763E-02 -0.37298E-02114776 0.431E-01 0.156E-01
RMM: 5 -0.695761147732E+03 -0.73623E-03 -0.79585E-03122633 0.178E-01 0.915E-02
RMM: 6 -0.695761240577E+03 -0.92845E-04 -0.11622E-03117868 0.754E-02 0.279E-02
RMM: 7 -0.695761263942E+03 -0.23365E-04 -0.26677E-04125861 0.335E-02 0.133E-02
RMM: 8 -0.695761267524E+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 -0.695748387403E+03 0.12877E-01 -0.23843E+01114258 0.115E+01 0.998E-01
RMM: 2 -0.695781270926E+03 -0.32884E-01 -0.42266E-01113880 0.144E+00 0.597E-01
RMM: 3 -0.695782934337E+03 -0.16634E-02 -0.45083E-02113907 0.508E-01 0.300E-01
RMM: 4 -0.695783365559E+03 -0.43122E-03 -0.10221E-02114859 0.225E-01 0.808E-02
RMM: 5 -0.695783561442E+03 -0.19588E-03 -0.21577E-03122603 0.923E-02 0.482E-02
RMM: 6 -0.695783587123E+03 -0.25682E-04 -0.31721E-04117044 0.395E-02 0.130E-02
RMM: 7 -0.695783593135E+03 -0.60120E-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 -0.695795516430E+03 -0.11929E-01 -0.86488E+01113880 0.220E+01 0.199E+00
RMM: 2 -0.695923098162E+03 -0.12758E+00 -0.16408E+00113880 0.280E+00 0.116E+00
RMM: 3 -0.695930740437E+03 -0.76423E-02 -0.17762E-01114013 0.995E-01 0.621E-01
RMM: 4 -0.695931983443E+03 -0.12430E-02 -0.39608E-02114441 0.445E-01 0.161E-01
RMM: 5 -0.695932772737E+03 -0.78929E-03 -0.86361E-03122889 0.184E-01 0.934E-02
RMM: 6 -0.695932858640E+03 -0.85904E-04 -0.12160E-03117292 0.779E-02 0.328E-02
RMM: 7 -0.695932884896E+03 -0.26256E-04 -0.28885E-04125988 0.350E-02 0.130E-02
RMM: 8 -0.695932888592E+03 -0.36961E-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 -0.695923391581E+03 0.94933E-02 -0.17443E+01115326 0.986E+00 0.881E-01
RMM: 2 -0.695947802526E+03 -0.24411E-01 -0.31715E-01113880 0.124E+00 0.517E-01
RMM: 3 -0.695949153058E+03 -0.13505E-02 -0.33839E-02113994 0.436E-01 0.266E-01
RMM: 4 -0.695949455881E+03 -0.30282E-03 -0.77126E-03114435 0.195E-01 0.679E-02
RMM: 5 -0.695949606586E+03 -0.15070E-03 -0.16736E-03123036 0.804E-02 0.409E-02
RMM: 6 -0.695949624174E+03 -0.17588E-04 -0.23646E-04115767 0.342E-02 0.123E-02
RMM: 7 -0.695949628955E+03 -0.47816E-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 -0.695925955615E+03 0.23669E-01 -0.99371E+01113880 0.236E+01 0.216E+00
RMM: 2 -0.696076702398E+03 -0.15075E+00 -0.19366E+00113880 0.304E+00 0.125E+00
RMM: 3 -0.696087208728E+03 -0.10506E-01 -0.21537E-01114163 0.109E+00 0.705E-01
RMM: 4 -0.696088830962E+03 -0.16222E-02 -0.47304E-02114937 0.484E-01 0.202E-01
RMM: 5 -0.696089795558E+03 -0.96460E-03 -0.10079E-02122547 0.200E-01 0.105E-01
RMM: 6 -0.696089906610E+03 -0.11105E-03 -0.15155E-03119059 0.853E-02 0.374E-02
RMM: 7 -0.696089937089E+03 -0.30479E-04 -0.33921E-04125802 0.372E-02 0.141E-02
RMM: 8 -0.696089941142E+03 -0.40526E-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 -0.696087820203E+03 0.21169E-02 -0.42396E+00120138 0.488E+00 0.438E-01
RMM: 2 -0.696093787677E+03 -0.59675E-02 -0.77773E-02113880 0.615E-01 0.256E-01
RMM: 3 -0.696094151083E+03 -0.36341E-03 -0.84135E-03114096 0.218E-01 0.135E-01
RMM: 4 -0.696094235027E+03 -0.83944E-04 -0.19504E-03115011 0.974E-02 0.363E-02
RMM: 5 -0.696094273096E+03 -0.38070E-04 -0.41016E-04122799 0.400E-02 0.208E-02
RMM: 6 -0.696094277873E+03 -0.47771E-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 -0.696107246575E+03 -0.12973E-01 -0.61030E+01113880 0.185E+01 0.171E+00
RMM: 2 -0.696197059896E+03 -0.89813E-01 -0.11490E+00113880 0.237E+00 0.983E-01
RMM: 3 -0.696203352619E+03 -0.62927E-02 -0.13244E-01114713 0.851E-01 0.521E-01
RMM: 4 -0.696204410537E+03 -0.10579E-02 -0.28124E-02115398 0.374E-01 0.142E-01
RMM: 5 -0.696204928096E+03 -0.51756E-03 -0.58259E-03122108 0.155E-01 0.748E-02
RMM: 6 -0.696204994388E+03 -0.66292E-04 -0.94061E-04119085 0.664E-02 0.275E-02
RMM: 7 -0.696205013651E+03 -0.19263E-04 -0.21176E-04120416 0.291E-02 0.114E-02
RMM: 8 -0.696205016153E+03 -0.25016E-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 -0.696204204129E+03 0.80952E-03 -0.30727E+00120084 0.417E+00 0.381E-01
RMM: 2 -0.696208687070E+03 -0.44829E-02 -0.57619E-02113880 0.529E-01 0.221E-01
RMM: 3 -0.696208985669E+03 -0.29860E-03 -0.64264E-03114673 0.188E-01 0.115E-01
RMM: 4 -0.696209040168E+03 -0.54499E-04 -0.13861E-03115407 0.828E-02 0.313E-02
RMM: 5 -0.696209065199E+03 -0.25030E-04 -0.28322E-04121524 0.340E-02 0.167E-02
RMM: 6 -0.696209068409E+03 -0.32097E-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 -0.696211053684E+03 -0.19885E-02 -0.62160E+01113880 0.188E+01 0.176E+00
RMM: 2 -0.696303967552E+03 -0.92914E-01 -0.12086E+00113880 0.241E+00 0.101E+00
RMM: 3 -0.696311164626E+03 -0.71971E-02 -0.13955E-01113954 0.876E-01 0.557E-01
RMM: 4 -0.696312494143E+03 -0.13295E-02 -0.31443E-02115103 0.392E-01 0.164E-01
RMM: 5 -0.696313138720E+03 -0.64458E-03 -0.69160E-03122451 0.165E-01 0.817E-02
RMM: 6 -0.696313212634E+03 -0.73913E-04 -0.10585E-03119226 0.705E-02 0.301E-02
RMM: 7 -0.696313234745E+03 -0.22112E-04 -0.24558E-04123229 0.309E-02 0.123E-02
RMM: 8 -0.696313237268E+03 -0.25226E-05 -0.32455E-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 -0.696312797582E+03 0.43716E-03 -0.20646E+00120453 0.342E+00 0.316E-01
RMM: 2 -0.696315597992E+03 -0.28004E-02 -0.37147E-02113880 0.430E-01 0.182E-01
RMM: 3 -0.696315788578E+03 -0.19059E-03 -0.42342E-03113939 0.155E-01 0.944E-02
RMM: 4 -0.696315839446E+03 -0.50867E-04 -0.10069E-03115241 0.696E-02 0.267E-02
RMM: 5 -0.696315859489E+03 -0.20043E-04 -0.21676E-04121428 0.292E-02 0.143E-02
RMM: 6 -0.696315862155E+03 -0.26659E-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 -0.696337559073E+03 -0.21700E-01 -0.51786E+01113880 0.172E+01 0.158E+00
RMM: 2 -0.696406006721E+03 -0.68448E-01 -0.92347E-01113880 0.216E+00 0.907E-01
RMM: 3 -0.696410995286E+03 -0.49886E-02 -0.11076E-01114496 0.790E-01 0.474E-01
RMM: 4 -0.696412181219E+03 -0.11859E-02 -0.24965E-02115070 0.350E-01 0.138E-01
RMM: 5 -0.696412658060E+03 -0.47684E-03 -0.52044E-03122648 0.148E-01 0.733E-02
RMM: 6 -0.696412719250E+03 -0.61190E-04 -0.84447E-04119370 0.627E-02 0.248E-02
RMM: 7 -0.696412736751E+03 -0.17501E-04 -0.19200E-04120059 0.279E-02 0.103E-02
RMM: 8 -0.696412738948E+03 -0.21979E-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 -0.696412388071E+03 0.34868E-03 -0.34991E+00115818 0.446E+00 0.408E-01
RMM: 2 -0.696416866611E+03 -0.44785E-02 -0.61046E-02113880 0.556E-01 0.236E-01
RMM: 3 -0.696417175940E+03 -0.30933E-03 -0.72423E-03114443 0.203E-01 0.120E-01
RMM: 4 -0.696417259521E+03 -0.83581E-04 -0.16667E-03115136 0.900E-02 0.342E-02
RMM: 5 -0.696417290492E+03 -0.30971E-04 -0.34343E-04122565 0.379E-02 0.185E-02
RMM: 6 -0.696417294544E+03 -0.40525E-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 -0.696432886350E+03 -0.15596E-01 -0.50157E+01113880 0.169E+01 0.156E+00
RMM: 2 -0.696498947161E+03 -0.66061E-01 -0.88734E-01113880 0.211E+00 0.896E-01
RMM: 3 -0.696504005327E+03 -0.50582E-02 -0.10930E-01114741 0.779E-01 0.469E-01
RMM: 4 -0.696504979830E+03 -0.97450E-03 -0.23661E-02114861 0.344E-01 0.132E-01
RMM: 5 -0.696505422984E+03 -0.44315E-03 -0.49845E-03122624 0.146E-01 0.699E-02
RMM: 6 -0.696505480395E+03 -0.57411E-04 -0.82384E-04119060 0.617E-02 0.261E-02
RMM: 7 -0.696505497318E+03 -0.16923E-04 -0.18653E-04119544 0.278E-02 0.102E-02
RMM: 8 -0.696505499466E+03 -0.21480E-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 -0.696505158459E+03 0.33886E-03 -0.22712E+00120120 0.360E+00 0.330E-01
RMM: 2 -0.696508105927E+03 -0.29475E-02 -0.39797E-02113880 0.447E-01 0.190E-01
RMM: 3 -0.696508325899E+03 -0.21997E-03 -0.48607E-03114741 0.164E-01 0.974E-02
RMM: 4 -0.696508373397E+03 -0.47498E-04 -0.10627E-03114996 0.724E-02 0.272E-02
RMM: 5 -0.696508392787E+03 -0.19391E-04 -0.21968E-04121966 0.307E-02 0.146E-02
RMM: 6 -0.696508395414E+03 -0.26264E-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 -0.696524977531E+03 -0.16585E-01 -0.46180E+01113880 0.163E+01 0.150E+00
RMM: 2 -0.696583939295E+03 -0.58962E-01 -0.80910E-01113880 0.203E+00 0.879E-01
RMM: 3 -0.696588032375E+03 -0.40931E-02 -0.10021E-01113947 0.758E-01 0.461E-01
RMM: 4 -0.696589173691E+03 -0.11413E-02 -0.23828E-02115292 0.341E-01 0.144E-01
RMM: 5 -0.696589636848E+03 -0.46316E-03 -0.50111E-03122429 0.145E-01 0.739E-02
RMM: 6 -0.696589698816E+03 -0.61968E-04 -0.83141E-04119230 0.621E-02 0.211E-02
RMM: 7 -0.696589715692E+03 -0.16876E-04 -0.19383E-04121051 0.275E-02 0.109E-02
RMM: 8 -0.696589717295E+03 -0.16032E-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 -0.137404 -0.025235
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 -0.696589475930E+03 0.23976E-03 -0.23385E+00119994 0.366E+00 0.333E-01
RMM: 2 -0.696592362974E+03 -0.28870E-02 -0.39948E-02113880 0.452E-01 0.197E-01
RMM: 3 -0.696592556947E+03 -0.19397E-03 -0.49526E-03113930 0.169E-01 0.995E-02
RMM: 4 -0.696592619894E+03 -0.62947E-04 -0.12010E-03115390 0.761E-02 0.299E-02
RMM: 5 -0.696592642787E+03 -0.22893E-04 -0.25055E-04122255 0.323E-02 0.161E-02
RMM: 6 -0.696592645911E+03 -0.31238E-05 -0.40671E-05 89004 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 -0.696607124501E+03 -0.14482E-01 -0.40995E+01113880 0.153E+01 0.142E+00
RMM: 2 -0.696656153038E+03 -0.49029E-01 -0.69110E-01113880 0.190E+00 0.822E-01
RMM: 3 -0.696659246791E+03 -0.30938E-02 -0.90117E-02114673 0.715E-01 0.400E-01
RMM: 4 -0.696660298094E+03 -0.10513E-02 -0.20199E-02116137 0.314E-01 0.130E-01
RMM: 5 -0.696660636204E+03 -0.33811E-03 -0.38545E-03121455 0.132E-01 0.663E-02
RMM: 6 -0.696660696239E+03 -0.60035E-04 -0.72465E-04120004 0.575E-02 0.172E-02
RMM: 7 -0.696660710243E+03 -0.14004E-04 -0.16376E-04117235 0.255E-02 0.104E-02
RMM: 8 -0.696660712013E+03 -0.17703E-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 -0.696660773172E+03 -0.62929E-04 -0.32347E-01125268 0.136E+00 0.125E-01
RMM: 2 -0.696661158823E+03 -0.38565E-03 -0.54504E-03113880 0.168E-01 0.730E-02
RMM: 3 -0.696661182121E+03 -0.23298E-04 -0.71270E-04114700 0.634E-02 0.351E-02
RMM: 4 -0.696661190610E+03 -0.84882E-05 -0.16114E-04115176 0.279E-02 0.112E-02
RMM: 5 -0.696661193093E+03 -0.24832E-05 -0.29741E-05 79467 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 -0.696683414693E+03 -0.22224E-01 -0.30648E+01113880 0.133E+01 0.122E+00
RMM: 2 -0.696720319632E+03 -0.36905E-01 -0.51602E-01113880 0.164E+00 0.721E-01
RMM: 3 -0.696722400392E+03 -0.20808E-02 -0.67237E-02114534 0.617E-01 0.353E-01
RMM: 4 -0.696723133607E+03 -0.73322E-03 -0.15133E-02115564 0.274E-01 0.112E-01
RMM: 5 -0.696723389236E+03 -0.25563E-03 -0.29982E-03121743 0.116E-01 0.596E-02
RMM: 6 -0.696723430433E+03 -0.41197E-04 -0.52932E-04117971 0.502E-02 0.160E-02
RMM: 7 -0.696723441402E+03 -0.10969E-04 -0.13176E-04115476 0.231E-02 0.951E-03
RMM: 8 -0.696723442871E+03 -0.14686E-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 -0.696723658413E+03 -0.21701E-03 -0.20085E+00118062 0.339E+00 0.310E-01
RMM: 2 -0.696726012616E+03 -0.23542E-02 -0.33168E-02113880 0.416E-01 0.184E-01
RMM: 3 -0.696726140240E+03 -0.12762E-03 -0.43355E-03114537 0.157E-01 0.869E-02
RMM: 4 -0.696726193434E+03 -0.53194E-04 -0.98667E-04115847 0.694E-02 0.273E-02
RMM: 5 -0.696726209547E+03 -0.16113E-04 -0.19106E-04120346 0.292E-02 0.150E-02
RMM: 6 -0.696726212365E+03 -0.28180E-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 -0.696744514013E+03 -0.18304E-01 -0.29378E+01113880 0.130E+01 0.119E+00
RMM: 2 -0.696780070883E+03 -0.35557E-01 -0.50290E-01113880 0.161E+00 0.735E-01
RMM: 3 -0.696781463635E+03 -0.13928E-02 -0.63328E-02114075 0.603E-01 0.377E-01
RMM: 4 -0.696781960715E+03 -0.49708E-03 -0.15253E-02115021 0.274E-01 0.117E-01
RMM: 5 -0.696782232855E+03 -0.27214E-03 -0.31562E-03122671 0.116E-01 0.639E-02
RMM: 6 -0.696782270292E+03 -0.37437E-04 -0.53791E-04117946 0.507E-02 0.170E-02
RMM: 7 -0.696782281718E+03 -0.11426E-04 -0.12983E-04115005 0.227E-02 0.944E-03
RMM: 8 -0.696782282912E+03 -0.11941E-05 -0.16589E-05 73853 0.855E-03
126 F= -.69678228E+03 E0= -.69679076E+03 d E =-.560705E-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 -0.696782458201E+03 -0.17648E-03 -0.52449E-01124530 0.173E+00 0.159E-01
RMM: 2 -0.696783083267E+03 -0.62507E-03 -0.88830E-03113880 0.215E-01 0.981E-02
RMM: 3 -0.696783106549E+03 -0.23282E-04 -0.11226E-03114064 0.803E-02 0.495E-02
RMM: 4 -0.696783116539E+03 -0.99905E-05 -0.27352E-04114545 0.365E-02 0.154E-02
RMM: 5 -0.696783121240E+03 -0.47006E-05 -0.55237E-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 -0.696799440285E+03 -0.16324E-01 -0.23011E+01113880 0.115E+01 0.107E+00
RMM: 2 -0.696827984717E+03 -0.28544E-01 -0.39764E-01113880 0.143E+00 0.627E-01
RMM: 3 -0.696829524060E+03 -0.15393E-02 -0.50308E-02114659 0.533E-01 0.302E-01
RMM: 4 -0.696830025790E+03 -0.50173E-03 -0.10922E-02115115 0.234E-01 0.897E-02
RMM: 5 -0.696830206702E+03 -0.18091E-03 -0.21937E-03122387 0.987E-02 0.468E-02
RMM: 6 -0.696830234767E+03 -0.28065E-04 -0.37870E-04118627 0.423E-02 0.154E-02
RMM: 7 -0.696830240954E+03 -0.61876E-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 -0.696830447578E+03 -0.21281E-03 -0.42337E-01123351 0.156E+00 0.145E-01
RMM: 2 -0.696830977681E+03 -0.53010E-03 -0.73489E-03113880 0.195E-01 0.853E-02
RMM: 3 -0.696831005766E+03 -0.28086E-04 -0.93447E-04114701 0.726E-02 0.410E-02
RMM: 4 -0.696831015382E+03 -0.96159E-05 -0.20508E-04114891 0.320E-02 0.124E-02
RMM: 5 -0.696831018453E+03 -0.30710E-05 -0.38860E-05 84654 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 -0.696845572552E+03 -0.14557E-01 -0.19869E+01113880 0.107E+01 0.101E+00
RMM: 2 -0.696870948542E+03 -0.25376E-01 -0.35469E-01113880 0.135E+00 0.601E-01
RMM: 3 -0.696872244330E+03 -0.12958E-02 -0.43751E-02114270 0.500E-01 0.306E-01
RMM: 4 -0.696872638814E+03 -0.39448E-03 -0.10528E-02114731 0.226E-01 0.899E-02
RMM: 5 -0.696872827574E+03 -0.18876E-03 -0.22229E-03123402 0.967E-02 0.497E-02
RMM: 6 -0.696872849079E+03 -0.21504E-04 -0.34123E-04117174 0.405E-02 0.146E-02
RMM: 7 -0.696872855958E+03 -0.68794E-05 -0.82685E-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 -0.696873018246E+03 -0.16917E-03 -0.37229E-01123891 0.146E+00 0.138E-01
RMM: 2 -0.696873485679E+03 -0.46743E-03 -0.65807E-03113880 0.184E-01 0.819E-02
RMM: 3 -0.696873509962E+03 -0.24282E-04 -0.82158E-04114315 0.685E-02 0.407E-02
RMM: 4 -0.696873518557E+03 -0.85958E-05 -0.19949E-04114542 0.310E-02 0.120E-02
RMM: 5 -0.696873521878E+03 -0.33209E-05 -0.39396E-05 84718 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 = 0.307E-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 -0.696886770468E+03 -0.13252E-01 -0.20580E+01113880 0.109E+01 0.103E+00
RMM: 2 -0.696912720940E+03 -0.25950E-01 -0.36086E-01113880 0.136E+00 0.604E-01
RMM: 3 -0.696914146651E+03 -0.14257E-02 -0.44140E-02114259 0.502E-01 0.302E-01
RMM: 4 -0.696914624367E+03 -0.47772E-03 -0.10625E-02115268 0.226E-01 0.905E-02
RMM: 5 -0.696914807560E+03 -0.18319E-03 -0.21701E-03122857 0.952E-02 0.492E-02
RMM: 6 -0.696914831509E+03 -0.23948E-04 -0.35842E-04117351 0.411E-02 0.139E-02
RMM: 7 -0.696914838907E+03 -0.73983E-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 -0.696915023004E+03 -0.19149E-03 -0.49099E-01122541 0.168E+00 0.158E-01
RMM: 2 -0.696915643262E+03 -0.62026E-03 -0.86359E-03113880 0.210E-01 0.935E-02
RMM: 3 -0.696915677479E+03 -0.34216E-04 -0.10641E-03114322 0.779E-02 0.470E-02
RMM: 4 -0.696915689108E+03 -0.11629E-04 -0.25712E-04115436 0.351E-02 0.144E-02
RMM: 5 -0.696915693159E+03 -0.40513E-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 -0.696923754900E+03 -0.80658E-02 -0.19593E+01113880 0.106E+01 0.101E+00
RMM: 2 -0.696948889426E+03 -0.25135E-01 -0.34834E-01113880 0.134E+00 0.585E-01
RMM: 3 -0.696950489606E+03 -0.16002E-02 -0.43888E-02114601 0.497E-01 0.293E-01
RMM: 4 -0.696950883723E+03 -0.39412E-03 -0.97259E-03114967 0.220E-01 0.858E-02
RMM: 5 -0.696951063590E+03 -0.17987E-03 -0.20682E-03123384 0.938E-02 0.466E-02
RMM: 6 -0.696951086069E+03 -0.22480E-04 -0.33274E-04118145 0.395E-02 0.164E-02
RMM: 7 -0.696951092027E+03 -0.59573E-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 -0.696951113918E+03 -0.27848E-04 -0.27240E-02132090 0.396E-01 0.375E-02
RMM: 2 -0.696951149910E+03 -0.35993E-04 -0.49373E-04113880 0.504E-02 0.220E-02
RMM: 3 -0.696951152308E+03 -0.23978E-05 -0.63927E-05105292 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 -0.696961614142E+03 -0.10464E-01 -0.15777E+01113880 0.954E+00 0.902E-01
RMM: 2 -0.696981496599E+03 -0.19882E-01 -0.27402E-01113880 0.119E+00 0.537E-01
RMM: 3 -0.696982611170E+03 -0.11146E-02 -0.34478E-02114335 0.442E-01 0.260E-01
RMM: 4 -0.696983001745E+03 -0.39058E-03 -0.81368E-03115725 0.197E-01 0.780E-02
RMM: 5 -0.696983145949E+03 -0.14420E-03 -0.16732E-03123218 0.836E-02 0.417E-02
RMM: 6 -0.696983165872E+03 -0.19923E-04 -0.27386E-04118477 0.355E-02 0.117E-02
RMM: 7 -0.696983171011E+03 -0.51389E-05 -0.61028E-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 -0.696983265686E+03 -0.99814E-04 -0.15567E-01125673 0.947E-01 0.894E-02
RMM: 2 -0.696983460886E+03 -0.19520E-03 -0.27023E-03113880 0.118E-01 0.533E-02
RMM: 3 -0.696983471947E+03 -0.11061E-04 -0.34533E-04114429 0.442E-02 0.253E-02
RMM: 4 -0.696983476186E+03 -0.42394E-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 -0.696992659911E+03 -0.91880E-02 -0.15525E+01113880 0.943E+00 0.907E-01
RMM: 2 -0.697011433186E+03 -0.18773E-01 -0.26240E-01113880 0.117E+00 0.525E-01
RMM: 3 -0.697012329350E+03 -0.89616E-03 -0.33080E-02114357 0.436E-01 0.240E-01
RMM: 4 -0.697012740595E+03 -0.41124E-03 -0.78050E-03116406 0.193E-01 0.735E-02
RMM: 5 -0.697012864998E+03 -0.12440E-03 -0.14770E-03122061 0.802E-02 0.400E-02
RMM: 6 -0.697012885101E+03 -0.20103E-04 -0.25849E-04118785 0.344E-02 0.103E-02
RMM: 7 -0.697012889891E+03 -0.47901E-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 -0.697012935043E+03 -0.49942E-04 -0.52398E-02131325 0.548E-01 0.524E-02
RMM: 2 -0.697013000096E+03 -0.65053E-04 -0.90421E-04113880 0.687E-02 0.307E-02
RMM: 3 -0.697013003273E+03 -0.31768E-05 -0.11722E-04114461 0.258E-02 0.140E-02
RMM: 4 -0.697013004656E+03 -0.13832E-05 -0.27241E-05 76673 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 -0.697022376606E+03 -0.93733E-02 -0.15043E+01113880 0.931E+00 0.884E-01
RMM: 2 -0.697039577707E+03 -0.17201E-01 -0.24920E-01113880 0.115E+00 0.525E-01
RMM: 3 -0.697040327849E+03 -0.75014E-03 -0.31239E-02113880 0.427E-01 0.252E-01
RMM: 4 -0.697040688785E+03 -0.36094E-03 -0.74610E-03114749 0.192E-01 0.781E-02
RMM: 5 -0.697040828824E+03 -0.14004E-03 -0.16316E-03123454 0.820E-02 0.425E-02
RMM: 6 -0.697040847985E+03 -0.19161E-04 -0.25949E-04117628 0.349E-02 0.120E-02
RMM: 7 -0.697040852587E+03 -0.46023E-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 -0.697040909808E+03 -0.61823E-04 -0.76197E-02128850 0.662E-01 0.626E-02
RMM: 2 -0.697040997209E+03 -0.87401E-04 -0.12709E-03113880 0.820E-02 0.374E-02
RMM: 3 -0.697041000959E+03 -0.37502E-05 -0.16261E-04113882 0.308E-02 0.177E-02
RMM: 4 -0.697041003071E+03 -0.21120E-05 -0.39647E-05 90533 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 -0.252E-11
trial: gam= 0.91805 g(F)= 0.112E+00 g(S)= 0.000E+00 ort =-0.117E-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 -0.697046959225E+03 -0.59583E-02 -0.14611E+01113880 0.918E+00 0.876E-01
RMM: 2 -0.697064995879E+03 -0.18037E-01 -0.25151E-01113880 0.115E+00 0.521E-01
RMM: 3 -0.697065763635E+03 -0.76776E-03 -0.30846E-02114270 0.423E-01 0.244E-01
RMM: 4 -0.697066125100E+03 -0.36147E-03 -0.72523E-03115281 0.189E-01 0.697E-02
RMM: 5 -0.697066250282E+03 -0.12518E-03 -0.14972E-03122826 0.793E-02 0.395E-02
RMM: 6 -0.697066267459E+03 -0.17178E-04 -0.24090E-04117287 0.337E-02 0.103E-02
RMM: 7 -0.697066272076E+03 -0.46167E-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= -697.066301 (dE=-0.253E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697066289017E+03 -0.21557E-04 -0.17765E-02133107 0.320E-01 0.306E-02
RMM: 2 -0.697066311407E+03 -0.22391E-04 -0.31168E-04113880 0.404E-02 0.184E-02
RMM: 3 -0.697066312426E+03 -0.10185E-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 -0.697075174789E+03 -0.88634E-02 -0.12526E+01113892 0.848E+00 0.814E-01
RMM: 2 -0.697089228225E+03 -0.14053E-01 -0.20501E-01113880 0.105E+00 0.486E-01
RMM: 3 -0.697089648439E+03 -0.42021E-03 -0.25980E-02114090 0.391E-01 0.210E-01
RMM: 4 -0.697090003478E+03 -0.35504E-03 -0.61070E-03115934 0.173E-01 0.677E-02
RMM: 5 -0.697090100976E+03 -0.97499E-04 -0.12052E-03122022 0.725E-02 0.375E-02
RMM: 6 -0.697090116581E+03 -0.15605E-04 -0.20363E-04116306 0.313E-02 0.930E-03
RMM: 7 -0.697090120739E+03 -0.41583E-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 -0.697090181732E+03 -0.65151E-04 -0.69879E-02129480 0.633E-01 0.605E-02
RMM: 2 -0.697090261523E+03 -0.79790E-04 -0.11610E-03113880 0.786E-02 0.364E-02
RMM: 3 -0.697090263832E+03 -0.23090E-05 -0.15059E-04114126 0.297E-02 0.156E-02
RMM: 4 -0.697090265950E+03 -0.21178E-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 -0.697099799875E+03 -0.95360E-02 -0.11982E+01113892 0.829E+00 0.803E-01
RMM: 2 -0.697112202665E+03 -0.12403E-01 -0.19061E-01113880 0.101E+00 0.487E-01
RMM: 3 -0.697112525187E+03 -0.32252E-03 -0.25057E-02113883 0.383E-01 0.210E-01
RMM: 4 -0.697112910958E+03 -0.38577E-03 -0.61166E-03116226 0.172E-01 0.704E-02
RMM: 5 -0.697113006443E+03 -0.95485E-04 -0.12081E-03121757 0.718E-02 0.381E-02
RMM: 6 -0.697113023252E+03 -0.16810E-04 -0.20728E-04116720 0.314E-02 0.100E-02
RMM: 7 -0.697113027323E+03 -0.40710E-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 -0.697113098336E+03 -0.75084E-04 -0.77036E-02128310 0.664E-01 0.642E-02
RMM: 2 -0.697113177118E+03 -0.78782E-04 -0.12286E-03113880 0.811E-02 0.390E-02
RMM: 3 -0.697113179043E+03 -0.19247E-05 -0.16585E-04113885 0.311E-02 0.163E-02
RMM: 4 -0.697113181902E+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 -0.697116829927E+03 -0.36509E-02 -0.10247E+01113886 0.768E+00 0.749E-01
RMM: 2 -0.697128125159E+03 -0.11295E-01 -0.17086E-01113880 0.956E-01 0.453E-01
RMM: 3 -0.697128379308E+03 -0.25415E-03 -0.22835E-02114353 0.364E-01 0.195E-01
RMM: 4 -0.697128707177E+03 -0.32787E-03 -0.55338E-03117920 0.162E-01 0.658E-02
RMM: 5 -0.697128776141E+03 -0.68964E-04 -0.92357E-04119968 0.654E-02 0.352E-02
RMM: 6 -0.697128790231E+03 -0.14090E-04 -0.18221E-04116057 0.295E-02 0.822E-03
RMM: 7 -0.697128793527E+03 -0.32956E-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 -0.697128915662E+03 -0.12543E-03 -0.15341E-01120120 0.940E-01 0.915E-02
RMM: 2 -0.697129082801E+03 -0.16714E-03 -0.25385E-03113880 0.116E-01 0.554E-02
RMM: 3 -0.697129086075E+03 -0.32737E-05 -0.33339E-04114305 0.440E-02 0.240E-02
RMM: 4 -0.697129090586E+03 -0.45109E-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 -0.697137236402E+03 -0.81503E-02 -0.67809E+00113892 0.624E+00 0.608E-01
RMM: 2 -0.697144226241E+03 -0.69898E-02 -0.10833E-01113880 0.766E-01 0.364E-01
RMM: 3 -0.697144363012E+03 -0.13677E-03 -0.14346E-02114016 0.291E-01 0.155E-01
RMM: 4 -0.697144560516E+03 -0.19750E-03 -0.33850E-03116115 0.129E-01 0.528E-02
RMM: 5 -0.697144610479E+03 -0.49963E-04 -0.65736E-04121513 0.537E-02 0.281E-02
RMM: 6 -0.697144619676E+03 -0.91973E-05 -0.11792E-04108933 0.239E-02 0.715E-03
RMM: 7 -0.697144621869E+03 -0.21926E-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 -0.697144734068E+03 -0.11439E-03 -0.12421E-01124917 0.844E-01 0.823E-02
RMM: 2 -0.697144863244E+03 -0.12918E-03 -0.19970E-03113880 0.104E-01 0.495E-02
RMM: 3 -0.697144866003E+03 -0.27591E-05 -0.26945E-04114023 0.398E-02 0.208E-02
RMM: 4 -0.697144870048E+03 -0.40449E-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 -0.697152987164E+03 -0.81212E-02 -0.61833E+00113892 0.595E+00 0.588E-01
RMM: 2 -0.697159203830E+03 -0.62167E-02 -0.98095E-02113880 0.732E-01 0.348E-01
RMM: 3 -0.697159396597E+03 -0.19277E-03 -0.13231E-02114019 0.279E-01 0.151E-01
RMM: 4 -0.697159594553E+03 -0.19796E-03 -0.32085E-03115880 0.125E-01 0.491E-02
RMM: 5 -0.697159646845E+03 -0.52292E-04 -0.64615E-04121748 0.526E-02 0.257E-02
RMM: 6 -0.697159655976E+03 -0.91312E-05 -0.11074E-04109576 0.229E-02 0.725E-03
RMM: 7 -0.697159658101E+03 -0.21246E-05 -0.24375E-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 -0.004291
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 -0.697159881249E+03 -0.22527E-03 -0.23717E-01120156 0.116E+00 0.115E-01
RMM: 2 -0.697160116846E+03 -0.23560E-03 -0.37572E-03113880 0.143E-01 0.678E-02
RMM: 3 -0.697160123889E+03 -0.70432E-05 -0.51274E-04114026 0.549E-02 0.291E-02
RMM: 4 -0.697160131816E+03 -0.79264E-05 -0.12438E-04114686 0.245E-02 0.945E-03
RMM: 5 -0.697160133805E+03 -0.19896E-05 -0.23870E-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 -0.697166162339E+03 -0.60305E-02 -0.51578E+00113880 0.542E+00 0.539E-01
RMM: 2 -0.697171686622E+03 -0.55243E-02 -0.85055E-02113880 0.680E-01 0.315E-01
RMM: 3 -0.697171852500E+03 -0.16588E-03 -0.11635E-02114315 0.261E-01 0.137E-01
RMM: 4 -0.697172012644E+03 -0.16014E-03 -0.27504E-03117514 0.115E-01 0.489E-02
RMM: 5 -0.697172047118E+03 -0.34474E-04 -0.46961E-04120104 0.470E-02 0.244E-02
RMM: 6 -0.697172054510E+03 -0.73919E-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 -0.697172133387E+03 -0.86269E-04 -0.54609E-02126951 0.557E-01 0.554E-02
RMM: 2 -0.697172194192E+03 -0.60805E-04 -0.92269E-04113880 0.708E-02 0.328E-02
RMM: 3 -0.697172196338E+03 -0.21461E-05 -0.12926E-04114356 0.274E-02 0.145E-02
RMM: 4 -0.697172198073E+03 -0.17342E-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 -0.697178738510E+03 -0.65422E-02 -0.50815E+00113880 0.537E+00 0.526E-01
RMM: 2 -0.697183929319E+03 -0.51908E-02 -0.81849E-02113880 0.668E-01 0.310E-01
RMM: 3 -0.697184095199E+03 -0.16588E-03 -0.11075E-02113937 0.256E-01 0.136E-01
RMM: 4 -0.697184259957E+03 -0.16476E-03 -0.27080E-03116687 0.114E-01 0.476E-02
RMM: 5 -0.697184300093E+03 -0.40136E-04 -0.50385E-04120712 0.478E-02 0.253E-02
RMM: 6 -0.697184307913E+03 -0.78202E-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 -0.697184570983E+03 -0.27089E-03 -0.25830E-01120084 0.121E+00 0.118E-01
RMM: 2 -0.697184837385E+03 -0.26640E-03 -0.41924E-03113880 0.151E-01 0.702E-02
RMM: 3 -0.697184846177E+03 -0.87918E-05 -0.57417E-04113928 0.583E-02 0.307E-02
RMM: 4 -0.697184855214E+03 -0.90368E-05 -0.14249E-04117043 0.260E-02 0.107E-02
RMM: 5 -0.697184857229E+03 -0.20151E-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 -0.697190550194E+03 -0.56950E-02 -0.53187E+00113880 0.548E+00 0.537E-01
RMM: 2 -0.697195926979E+03 -0.53768E-02 -0.86383E-02113880 0.686E-01 0.315E-01
RMM: 3 -0.697196085608E+03 -0.15863E-03 -0.11690E-02114226 0.262E-01 0.143E-01
RMM: 4 -0.697196241677E+03 -0.15607E-03 -0.28766E-03115933 0.118E-01 0.459E-02
RMM: 5 -0.697196286014E+03 -0.44336E-04 -0.55992E-04121397 0.494E-02 0.247E-02
RMM: 6 -0.697196293769E+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 -0.697196436824E+03 -0.15081E-03 -0.12858E-01124017 0.852E-01 0.832E-02
RMM: 2 -0.697196569113E+03 -0.13229E-03 -0.21168E-03113880 0.107E-01 0.492E-02
RMM: 3 -0.697196573313E+03 -0.42000E-05 -0.29146E-04114285 0.413E-02 0.224E-02
RMM: 4 -0.697196577470E+03 -0.41569E-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 -0.697200706654E+03 -0.41333E-02 -0.47898E+00113880 0.519E+00 0.510E-01
RMM: 2 -0.697205580393E+03 -0.48737E-02 -0.77391E-02113880 0.649E-01 0.303E-01
RMM: 3 -0.697205711956E+03 -0.13156E-03 -0.10459E-02114487 0.247E-01 0.142E-01
RMM: 4 -0.697205818712E+03 -0.10676E-03 -0.24492E-03115701 0.110E-01 0.462E-02
RMM: 5 -0.697205857615E+03 -0.38902E-04 -0.49096E-04122157 0.464E-02 0.243E-02
RMM: 6 -0.697205863576E+03 -0.59614E-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 -0.697205907457E+03 -0.49842E-04 -0.29692E-02127608 0.409E-01 0.399E-02
RMM: 2 -0.697205939101E+03 -0.31645E-04 -0.49885E-04113880 0.520E-02 0.239E-02
RMM: 3 -0.697205940246E+03 -0.11448E-05 -0.69787E-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 -0.697209174593E+03 -0.32355E-02 -0.44833E+00113886 0.503E+00 0.489E-01
RMM: 2 -0.697213531760E+03 -0.43572E-02 -0.71111E-02113880 0.624E-01 0.288E-01
RMM: 3 -0.697213638762E+03 -0.10700E-03 -0.97057E-03113999 0.240E-01 0.133E-01
RMM: 4 -0.697213775640E+03 -0.13688E-03 -0.24582E-03116560 0.108E-01 0.450E-02
RMM: 5 -0.697213811291E+03 -0.35651E-04 -0.45751E-04120659 0.451E-02 0.236E-02
RMM: 6 -0.697213818068E+03 -0.67770E-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 -0.697213828981E+03 -0.17689E-04 -0.36337E-03131820 0.143E-01 0.142E-02
RMM: 2 -0.697213832836E+03 -0.38554E-05 -0.63948E-05111423 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 -0.697217642536E+03 -0.38136E-02 -0.37225E+00113886 0.459E+00 0.444E-01
RMM: 2 -0.697221258927E+03 -0.36164E-02 -0.58343E-02113880 0.566E-01 0.259E-01
RMM: 3 -0.697221374847E+03 -0.11592E-03 -0.80383E-03114408 0.218E-01 0.119E-01
RMM: 4 -0.697221483472E+03 -0.10863E-03 -0.19757E-03117082 0.972E-02 0.381E-02
RMM: 5 -0.697221511089E+03 -0.27616E-04 -0.35189E-04120436 0.402E-02 0.203E-02
RMM: 6 -0.697221516249E+03 -0.51600E-05 -0.65473E-05103241 0.178E-02
164 F= -.69722152E+03 E0= -.69722793E+03 d E =-.768341E-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 -0.697221655725E+03 -0.14464E-03 -0.14823E-01120048 0.915E-01 0.880E-02
RMM: 2 -0.697221802990E+03 -0.14727E-03 -0.23501E-03113880 0.114E-01 0.517E-02
RMM: 3 -0.697221808245E+03 -0.52546E-05 -0.32731E-04114472 0.438E-02 0.239E-02
RMM: 4 -0.697221812767E+03 -0.45221E-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 -0.697224879251E+03 -0.30710E-02 -0.36770E+00113886 0.457E+00 0.445E-01
RMM: 2 -0.697228600439E+03 -0.37212E-02 -0.59284E-02113880 0.568E-01 0.263E-01
RMM: 3 -0.697228737159E+03 -0.13672E-03 -0.81237E-03114437 0.218E-01 0.127E-01
RMM: 4 -0.697228817271E+03 -0.80112E-04 -0.19542E-03115883 0.979E-02 0.403E-02
RMM: 5 -0.697228851717E+03 -0.34446E-04 -0.39418E-04122821 0.416E-02 0.219E-02
RMM: 6 -0.697228856370E+03 -0.46530E-05 -0.63970E-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 -0.697228902373E+03 -0.50657E-04 -0.32512E-02127698 0.430E-01 0.416E-02
RMM: 2 -0.697228935932E+03 -0.33559E-04 -0.53740E-04113880 0.540E-02 0.248E-02
RMM: 3 -0.697228937358E+03 -0.14261E-05 -0.75948E-05113522 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 -0.697231519903E+03 -0.25840E-02 -0.35766E+00113892 0.452E+00 0.440E-01
RMM: 2 -0.697235004419E+03 -0.34845E-02 -0.56123E-02113880 0.556E-01 0.255E-01
RMM: 3 -0.697235186511E+03 -0.18209E-03 -0.78380E-03114279 0.214E-01 0.120E-01
RMM: 4 -0.697235296368E+03 -0.10986E-03 -0.19486E-03116745 0.967E-02 0.379E-02
RMM: 5 -0.697235326093E+03 -0.29725E-04 -0.36488E-04121682 0.404E-02 0.197E-02
RMM: 6 -0.697235331217E+03 -0.51245E-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 -0.697235375573E+03 -0.49480E-04 -0.35874E-02126636 0.452E-01 0.438E-02
RMM: 2 -0.697235411308E+03 -0.35735E-04 -0.57321E-04113880 0.561E-02 0.256E-02
RMM: 3 -0.697235413350E+03 -0.20417E-05 -0.82406E-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 -0.697237912243E+03 -0.25009E-02 -0.34426E+00113886 0.443E+00 0.430E-01
RMM: 2 -0.697241313954E+03 -0.34017E-02 -0.53567E-02113880 0.542E-01 0.252E-01
RMM: 3 -0.697241463128E+03 -0.14917E-03 -0.75764E-03114312 0.210E-01 0.115E-01
RMM: 4 -0.697241572196E+03 -0.10907E-03 -0.18909E-03116906 0.948E-02 0.377E-02
RMM: 5 -0.697241601131E+03 -0.28935E-04 -0.34950E-04121604 0.397E-02 0.205E-02
RMM: 6 -0.697241605853E+03 -0.47219E-05 -0.60339E-05100854 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 -0.697241656908E+03 -0.55777E-04 -0.39856E-02125484 0.477E-01 0.460E-02
RMM: 2 -0.697241697629E+03 -0.40721E-04 -0.63265E-04113880 0.589E-02 0.272E-02
RMM: 3 -0.697241699730E+03 -0.21008E-05 -0.91697E-05114372 0.231E-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 -0.697244103998E+03 -0.24064E-02 -0.32387E+00113880 0.431E+00 0.414E-01
RMM: 2 -0.697247398005E+03 -0.32940E-02 -0.50021E-02113880 0.523E-01 0.245E-01
RMM: 3 -0.697247523450E+03 -0.12544E-03 -0.70360E-03114246 0.203E-01 0.107E-01
RMM: 4 -0.697247632464E+03 -0.10901E-03 -0.17543E-03117552 0.910E-02 0.363E-02
RMM: 5 -0.697247659216E+03 -0.26753E-04 -0.31180E-04121398 0.379E-02 0.203E-02
RMM: 6 -0.697247663867E+03 -0.46505E-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 -0.697247727799E+03 -0.68583E-04 -0.58538E-02124197 0.579E-01 0.554E-02
RMM: 2 -0.697247787841E+03 -0.60042E-04 -0.91443E-04113880 0.707E-02 0.331E-02
RMM: 3 -0.697247790386E+03 -0.25447E-05 -0.13144E-04114332 0.276E-02 0.145E-02
RMM: 4 -0.697247792584E+03 -0.21979E-05 -0.32780E-05 80091 0.124E-02
173 F= -.69724779E+03 E0= -.69725411E+03 d E =-.609285E-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 -0.697250772941E+03 -0.29826E-02 -0.26693E+00113880 0.391E+00 0.375E-01
RMM: 2 -0.697253355425E+03 -0.25825E-02 -0.39867E-02113880 0.469E-01 0.219E-01
RMM: 3 -0.697253469020E+03 -0.11360E-03 -0.56107E-03114191 0.181E-01 0.929E-02
RMM: 4 -0.697253568054E+03 -0.99034E-04 -0.14050E-03117829 0.809E-02 0.316E-02
RMM: 5 -0.697253587088E+03 -0.19034E-04 -0.24244E-04120698 0.336E-02 0.170E-02
RMM: 6 -0.697253590708E+03 -0.36203E-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 -0.697253782803E+03 -0.19571E-03 -0.23490E-01117750 0.116E+00 0.111E-01
RMM: 2 -0.697254011972E+03 -0.22917E-03 -0.35333E-03113880 0.139E-01 0.651E-02
RMM: 3 -0.697254022563E+03 -0.10592E-04 -0.50220E-04114231 0.542E-02 0.276E-02
RMM: 4 -0.697254031608E+03 -0.90446E-05 -0.12629E-04117080 0.242E-02 0.948E-03
RMM: 5 -0.697254033149E+03 -0.15406E-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= 0.81950 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 -0.697256543326E+03 -0.25117E-02 -0.22538E+00113880 0.360E+00 0.345E-01
RMM: 2 -0.697258781341E+03 -0.22380E-02 -0.35086E-02113880 0.437E-01 0.202E-01
RMM: 3 -0.697258870657E+03 -0.89316E-04 -0.47943E-03114069 0.168E-01 0.933E-02
RMM: 4 -0.697258937433E+03 -0.66775E-04 -0.12127E-03116294 0.759E-02 0.301E-02
RMM: 5 -0.697258957619E+03 -0.20186E-04 -0.23799E-04121949 0.322E-02 0.172E-02
RMM: 6 -0.697258960496E+03 -0.28769E-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 -0.697259049508E+03 -0.91889E-04 -0.83827E-02122523 0.695E-01 0.665E-02
RMM: 2 -0.697259133849E+03 -0.84341E-04 -0.13146E-03113880 0.846E-02 0.391E-02
RMM: 3 -0.697259137608E+03 -0.37590E-05 -0.18252E-04114223 0.326E-02 0.182E-02
RMM: 4 -0.697259140262E+03 -0.26543E-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 -0.697260684271E+03 -0.15467E-02 -0.24272E+00113880 0.375E+00 0.352E-01
RMM: 2 -0.697263267253E+03 -0.25830E-02 -0.38090E-02113880 0.454E-01 0.207E-01
RMM: 3 -0.697263382931E+03 -0.11568E-03 -0.50173E-03113946 0.173E-01 0.964E-02
RMM: 4 -0.697263453737E+03 -0.70806E-04 -0.12494E-03116710 0.773E-02 0.319E-02
RMM: 5 -0.697263474050E+03 -0.20312E-04 -0.23945E-04121957 0.323E-02 0.174E-02
RMM: 6 -0.697263477167E+03 -0.31175E-05 -0.39522E-05 87994 0.140E-02
178 F= -.69726348E+03 E0= -.69726971E+03 d E =-.433691E-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 -0.697263510327E+03 -0.36278E-04 -0.32651E-02125115 0.435E-01 0.407E-02
RMM: 2 -0.697263545524E+03 -0.35196E-04 -0.51923E-04113880 0.530E-02 0.242E-02
RMM: 3 -0.697263547312E+03 -0.17889E-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 -0.697265102634E+03 -0.15571E-02 -0.17356E+00113886 0.317E+00 0.295E-01
RMM: 2 -0.697267005482E+03 -0.19028E-02 -0.27766E-02113880 0.387E-01 0.172E-01
RMM: 3 -0.697267094981E+03 -0.89499E-04 -0.36238E-03114074 0.147E-01 0.741E-02
RMM: 4 -0.697267151924E+03 -0.56943E-04 -0.88663E-04116985 0.653E-02 0.227E-02
RMM: 5 -0.697267164885E+03 -0.12961E-04 -0.16234E-04120290 0.271E-02 0.126E-02
RMM: 6 -0.697267167173E+03 -0.22877E-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 -0.697267218266E+03 -0.53381E-04 -0.54574E-02121182 0.562E-01 0.521E-02
RMM: 2 -0.697267278809E+03 -0.60542E-04 -0.88077E-04113880 0.689E-02 0.304E-02
RMM: 3 -0.697267281730E+03 -0.29213E-05 -0.11645E-04114183 0.263E-02 0.132E-02
RMM: 4 -0.697267283530E+03 -0.18001E-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 -0.697268841810E+03 -0.15601E-02 -0.18345E+00113904 0.325E+00 0.303E-01
RMM: 2 -0.697270817103E+03 -0.19753E-02 -0.29429E-02113880 0.399E-01 0.177E-01
RMM: 3 -0.697270901801E+03 -0.84698E-04 -0.37955E-03113910 0.151E-01 0.799E-02
RMM: 4 -0.697270958256E+03 -0.56455E-04 -0.91914E-04116302 0.668E-02 0.266E-02
RMM: 5 -0.697270973264E+03 -0.15008E-04 -0.17655E-04120507 0.281E-02 0.148E-02
RMM: 6 -0.697270975806E+03 -0.25417E-05 -0.31286E-05 84108 0.124E-02
182 F= -.69727098E+03 E0= -.69727722E+03 d E =-.369228E-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 -0.697271046131E+03 -0.72867E-04 -0.10399E-01119940 0.773E-01 0.718E-02
RMM: 2 -0.697271158326E+03 -0.11220E-03 -0.16729E-03113880 0.951E-02 0.422E-02
RMM: 3 -0.697271163374E+03 -0.50478E-05 -0.21877E-04113934 0.361E-02 0.191E-02
RMM: 4 -0.697271166766E+03 -0.33923E-05 -0.53478E-05100329 0.160E-02
183 F= -.69727117E+03 E0= -.69727741E+03 d E =-.388324E-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 -0.697272846241E+03 -0.16829E-02 -0.15112E+00113904 0.295E+00 0.275E-01
RMM: 2 -0.697274585311E+03 -0.17391E-02 -0.24890E-02113880 0.366E-01 0.162E-01
RMM: 3 -0.697274657254E+03 -0.71943E-04 -0.30599E-03113902 0.136E-01 0.764E-02
RMM: 4 -0.697274695400E+03 -0.38146E-04 -0.74375E-04115641 0.607E-02 0.244E-02
RMM: 5 -0.697274708328E+03 -0.12928E-04 -0.15163E-04120453 0.254E-02 0.137E-02
RMM: 6 -0.697274710135E+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 -0.697274843377E+03 -0.13505E-03 -0.30984E-01114216 0.133E+00 0.124E-01
RMM: 2 -0.697275199447E+03 -0.35607E-03 -0.51132E-03113880 0.166E-01 0.730E-02
RMM: 3 -0.697275213921E+03 -0.14474E-04 -0.63024E-04113904 0.618E-02 0.346E-02
RMM: 4 -0.697275221746E+03 -0.78246E-05 -0.15373E-04115690 0.276E-02 0.111E-02
RMM: 5 -0.697275224240E+03 -0.24943E-05 -0.29503E-05 78683 0.115E-02
185 F= -.69727522E+03 E0= -.69728132E+03 d E =-.405747E-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 -0.697276645880E+03 -0.14241E-02 -0.18811E+00113892 0.328E+00 0.308E-01
RMM: 2 -0.697278827961E+03 -0.21821E-02 -0.31755E-02113880 0.413E-01 0.176E-01
RMM: 3 -0.697278940661E+03 -0.11270E-03 -0.39350E-03114278 0.154E-01 0.816E-02
RMM: 4 -0.697278991518E+03 -0.50857E-04 -0.91814E-04115236 0.679E-02 0.236E-02
RMM: 5 -0.697279006833E+03 -0.15315E-04 -0.18635E-04121341 0.286E-02 0.139E-02
RMM: 6 -0.697279009151E+03 -0.23186E-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 -0.697279092838E+03 -0.86005E-04 -0.23613E-01116262 0.116E+00 0.109E-01
RMM: 2 -0.697279368427E+03 -0.27559E-03 -0.40015E-03113880 0.147E-01 0.623E-02
RMM: 3 -0.697279382846E+03 -0.14419E-04 -0.49756E-04114301 0.547E-02 0.291E-02
RMM: 4 -0.697279389391E+03 -0.65454E-05 -0.11656E-04114900 0.241E-02 0.842E-03
RMM: 5 -0.697279391163E+03 -0.17723E-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= 0.90829 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 -0.697280702153E+03 -0.13128E-02 -0.18874E+00113892 0.328E+00 0.305E-01
RMM: 2 -0.697282764410E+03 -0.20623E-02 -0.30546E-02113880 0.407E-01 0.180E-01
RMM: 3 -0.697282854224E+03 -0.89814E-04 -0.37504E-03113880 0.151E-01 0.877E-02
RMM: 4 -0.697282900145E+03 -0.45921E-04 -0.91701E-04115182 0.678E-02 0.270E-02
RMM: 5 -0.697282917048E+03 -0.16903E-04 -0.19178E-04121607 0.289E-02 0.153E-02
RMM: 6 -0.697282919277E+03 -0.22289E-05 -0.30887E-05 83335 0.126E-02
188 F= -.69728292E+03 E0= -.69728921E+03 d E =-.352811E-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 -0.697283003845E+03 -0.86797E-04 -0.25924E-01115050 0.122E+00 0.113E-01
RMM: 2 -0.697283288047E+03 -0.28420E-03 -0.42115E-03113880 0.151E-01 0.668E-02
RMM: 3 -0.697283300437E+03 -0.12390E-04 -0.51963E-04113881 0.563E-02 0.326E-02
RMM: 4 -0.697283306936E+03 -0.64992E-05 -0.12787E-04115128 0.252E-02 0.101E-02
RMM: 5 -0.697283309095E+03 -0.21584E-05 -0.24771E-05 76584 0.107E-02
189 F= -.69728331E+03 E0= -.69728962E+03 d E =-.391793E-02
curvature: -3.22 expect dE=-0.407E-01 dE for cont linesearch -0.953E-05
trial: gam= 0.91414 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 -0.697283827854E+03 -0.52092E-03 -0.21597E+00113892 0.350E+00 0.325E-01
RMM: 2 -0.697286323890E+03 -0.24960E-02 -0.36049E-02113880 0.442E-01 0.187E-01
RMM: 3 -0.697286432802E+03 -0.10891E-03 -0.45094E-03114787 0.164E-01 0.876E-02
RMM: 4 -0.697286483332E+03 -0.50530E-04 -0.10249E-03115546 0.721E-02 0.252E-02
RMM: 5 -0.697286500154E+03 -0.16821E-04 -0.19946E-04120789 0.301E-02 0.143E-02
RMM: 6 -0.697286502677E+03 -0.25237E-05 -0.32853E-05 84543 0.130E-02
190 F= -.69728650E+03 E0= -.69729279E+03 d E =-.319358E-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 -0.697286534712E+03 -0.34558E-04 -0.80138E-02121434 0.675E-01 0.625E-02
RMM: 2 -0.697286628336E+03 -0.93624E-04 -0.13519E-03113880 0.855E-02 0.361E-02
RMM: 3 -0.697286632676E+03 -0.43401E-05 -0.17189E-04115043 0.319E-02 0.170E-02
RMM: 4 -0.697286634615E+03 -0.19394E-05 -0.38727E-05 85920 0.140E-02
191 F= -.69728663E+03 E0= -.69729291E+03 d E =-.332552E-02
curvature: -2.93 expect dE=-0.385E-01 dE for cont linesearch -0.214E-05
trial: gam= 1.07250 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 -0.697287434792E+03 -0.80212E-03 -0.18602E+00113892 0.324E+00 0.301E-01
RMM: 2 -0.697289468776E+03 -0.20340E-02 -0.30227E-02113880 0.405E-01 0.176E-01
RMM: 3 -0.697289549535E+03 -0.80759E-04 -0.37562E-03114292 0.151E-01 0.835E-02
RMM: 4 -0.697289595978E+03 -0.46444E-04 -0.88553E-04115041 0.669E-02 0.248E-02
RMM: 5 -0.697289611679E+03 -0.15701E-04 -0.18062E-04121055 0.283E-02 0.139E-02
RMM: 6 -0.697289613922E+03 -0.22429E-05 -0.29467E-05 81369 0.123E-02
192 F= -.69728961E+03 E0= -.69729600E+03 d E =-.297931E-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 -0.697289646147E+03 -0.34468E-04 -0.25020E-01114504 0.119E+00 0.110E-01
RMM: 2 -0.697289920154E+03 -0.27401E-03 -0.40854E-03113880 0.149E-01 0.643E-02
RMM: 3 -0.697289931024E+03 -0.10870E-04 -0.51030E-04114338 0.556E-02 0.306E-02
RMM: 4 -0.697289937269E+03 -0.62450E-05 -0.12031E-04114524 0.246E-02 0.912E-03
RMM: 5 -0.697289939260E+03 -0.19913E-05 -0.22997E-05 76496 0.104E-02
193 F= -.69728994E+03 E0= -.69729636E+03 d E =-.330464E-02
curvature: -3.51 expect dE=-0.424E-01 dE for cont linesearch -0.804E-05
trial: gam= 0.87151 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 -0.697290810258E+03 -0.87299E-03 -0.17441E+00113886 0.314E+00 0.291E-01
RMM: 2 -0.697292705524E+03 -0.18953E-02 -0.28331E-02113880 0.392E-01 0.173E-01
RMM: 3 -0.697292770055E+03 -0.64531E-04 -0.34609E-03113924 0.146E-01 0.851E-02
RMM: 4 -0.697292808831E+03 -0.38776E-04 -0.85333E-04114870 0.655E-02 0.256E-02
RMM: 5 -0.697292824536E+03 -0.15705E-04 -0.18044E-04121676 0.279E-02 0.147E-02
RMM: 6 -0.697292826474E+03 -0.19388E-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 -0.697292879654E+03 -0.55118E-04 -0.14098E-01118536 0.893E-01 0.827E-02
RMM: 2 -0.697293033972E+03 -0.15432E-03 -0.23065E-03113880 0.112E-01 0.492E-02
RMM: 3 -0.697293039248E+03 -0.52755E-05 -0.28351E-04113959 0.416E-02 0.244E-02
RMM: 4 -0.697293042470E+03 -0.32220E-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 -0.697293527736E+03 -0.48849E-03 -0.19331E+00113886 0.330E+00 0.308E-01
RMM: 2 -0.697295702541E+03 -0.21748E-02 -0.32127E-02113880 0.415E-01 0.176E-01
RMM: 3 -0.697295814371E+03 -0.11183E-03 -0.40233E-03114941 0.154E-01 0.837E-02
RMM: 4 -0.697295859777E+03 -0.45406E-04 -0.89422E-04115116 0.673E-02 0.231E-02
RMM: 5 -0.697295874706E+03 -0.14929E-04 -0.17626E-04120435 0.281E-02 0.131E-02
RMM: 6 -0.697295877001E+03 -0.22941E-05 -0.28574E-05 80798 0.121E-02
196 F= -.69729588E+03 E0= -.69730232E+03 d E =-.283453E-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 -0.697295910271E+03 -0.35565E-04 -0.19155E-01115350 0.104E+00 0.966E-02
RMM: 2 -0.697296124796E+03 -0.21452E-03 -0.31908E-03113880 0.131E-01 0.550E-02
RMM: 3 -0.697296135781E+03 -0.10985E-04 -0.40278E-04115083 0.487E-02 0.263E-02
RMM: 4 -0.697296140235E+03 -0.44544E-05 -0.88925E-05111724 0.212E-02
197 F= -.69729614E+03 E0= -.69730260E+03 d E =-.309777E-02
curvature: -3.49 expect dE=-0.366E-01 dE for cont linesearch -0.559E-05
trial: gam= 0.94593 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 -0.697296583853E+03 -0.44807E-03 -0.20529E+00113880 0.340E+00 0.313E-01
RMM: 2 -0.697298879602E+03 -0.22957E-02 -0.33759E-02113880 0.424E-01 0.186E-01
RMM: 3 -0.697298966050E+03 -0.86449E-04 -0.40933E-03113889 0.157E-01 0.913E-02
RMM: 4 -0.697299014450E+03 -0.48400E-04 -0.10050E-03114546 0.708E-02 0.271E-02
RMM: 5 -0.697299033751E+03 -0.19301E-04 -0.21438E-04122280 0.303E-02 0.158E-02
RMM: 6 -0.697299036115E+03 -0.23637E-05 -0.33287E-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 -0.697299069422E+03 -0.35671E-04 -0.17214E-01117006 0.986E-01 0.904E-02
RMM: 2 -0.697299262448E+03 -0.19303E-03 -0.28521E-03113880 0.123E-01 0.538E-02
RMM: 3 -0.697299269545E+03 -0.70966E-05 -0.34754E-04113892 0.458E-02 0.265E-02
RMM: 4 -0.697299273560E+03 -0.40152E-05 -0.85921E-05111814 0.206E-02
199 F= -.69729927E+03 E0= -.69730593E+03 d E =-.313333E-02
curvature: -3.60 expect dE=-0.446E-01 dE for cont linesearch -0.384E-05
trial: gam= 1.20200 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 -0.697300018638E+03 -0.74909E-03 -0.15387E+00113880 0.295E+00 0.272E-01
RMM: 2 -0.697301833667E+03 -0.18150E-02 -0.25847E-02113880 0.371E-01 0.158E-01
RMM: 3 -0.697301932144E+03 -0.98477E-04 -0.31701E-03114658 0.137E-01 0.761E-02
RMM: 4 -0.697301970791E+03 -0.38648E-04 -0.73288E-04115549 0.604E-02 0.218E-02
RMM: 5 -0.697301983420E+03 -0.12629E-04 -0.14300E-04120219 0.252E-02 0.125E-02
RMM: 6 -0.697301985110E+03 -0.16902E-05 -0.23024E-05 75658 0.109E-02
200 F= -.69730199E+03 E0= -.69730862E+03 d E =-.271155E-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 -0.697302055669E+03 -0.72249E-04 -0.47054E-01113946 0.163E+00 0.150E-01
RMM: 2 -0.697302606744E+03 -0.55107E-03 -0.79000E-03113880 0.205E-01 0.869E-02
RMM: 3 -0.697302635622E+03 -0.28879E-04 -0.96910E-04114670 0.758E-02 0.419E-02
RMM: 4 -0.697302647028E+03 -0.11405E-04 -0.22427E-04115536 0.334E-02 0.120E-02
RMM: 5 -0.697302650740E+03 -0.37128E-05 -0.42590E-05 84582 0.140E-02
201 F= -.69730265E+03 E0= -.69730928E+03 d E =-.337718E-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 -0.697302609895E+03 0.37133E-04 -0.11553E-01118914 0.808E-01 0.743E-02
RMM: 2 -0.697302746454E+03 -0.13656E-03 -0.19534E-03113880 0.102E-01 0.430E-02
RMM: 3 -0.697302754487E+03 -0.80337E-05 -0.24521E-04114745 0.381E-02 0.207E-02
RMM: 4 -0.697302757533E+03 -0.30456E-05 -0.56855E-05100557 0.168E-02
202 F= -.69730276E+03 E0= -.69730938E+03 d E =-.348397E-02
curvature: -4.35 expect dE=-0.574E-01 dE for cont linesearch -0.179E-06
trial: gam= 1.11394 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 -0.697303189960E+03 -0.43547E-03 -0.16066E+00113880 0.301E+00 0.279E-01
RMM: 2 -0.697305064567E+03 -0.18746E-02 -0.26997E-02113880 0.377E-01 0.160E-01
RMM: 3 -0.697305183518E+03 -0.11895E-03 -0.33265E-03114489 0.140E-01 0.772E-02
RMM: 4 -0.697305227822E+03 -0.44304E-04 -0.77212E-04115028 0.617E-02 0.220E-02
RMM: 5 -0.697305241427E+03 -0.13605E-04 -0.15621E-04121217 0.262E-02 0.127E-02
RMM: 6 -0.697305243264E+03 -0.18379E-05 -0.25024E-05 77740 0.112E-02
203 F= -.69730524E+03 E0= -.69731190E+03 d E =-.248573E-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 -0.697305240573E+03 0.85315E-06 -0.49422E-01113940 0.167E+00 0.154E-01
RMM: 2 -0.697305815577E+03 -0.57500E-03 -0.83203E-03113880 0.209E-01 0.883E-02
RMM: 3 -0.697305851552E+03 -0.35975E-04 -0.10267E-03114516 0.777E-02 0.427E-02
RMM: 4 -0.697305864923E+03 -0.13371E-04 -0.23834E-04115065 0.343E-02 0.122E-02
RMM: 5 -0.697305868977E+03 -0.40535E-05 -0.46864E-05 87730 0.145E-02
204 F= -.69730587E+03 E0= -.69731254E+03 d E =-.311144E-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 -0.697303002413E+03 0.28625E-02 -0.19764E+00113880 0.334E+00 0.309E-01
RMM: 2 -0.697305299398E+03 -0.22970E-02 -0.33219E-02113880 0.419E-01 0.177E-01
RMM: 3 -0.697305446589E+03 -0.14719E-03 -0.41087E-03114498 0.155E-01 0.853E-02
RMM: 4 -0.697305500547E+03 -0.53958E-04 -0.95182E-04114951 0.686E-02 0.245E-02
RMM: 5 -0.697305517492E+03 -0.16945E-04 -0.19385E-04122077 0.292E-02 0.141E-02
RMM: 6 -0.697305519810E+03 -0.23175E-05 -0.31355E-05 83182 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 -0.697304676307E+03 0.84119E-03 -0.10333E+00113880 0.242E+00 0.223E-01
RMM: 2 -0.697305872940E+03 -0.11966E-02 -0.17290E-02113880 0.302E-01 0.128E-01
RMM: 3 -0.697305946574E+03 -0.73635E-04 -0.21128E-03114472 0.112E-01 0.613E-02
RMM: 4 -0.697305973731E+03 -0.27157E-04 -0.48551E-04114678 0.492E-02 0.173E-02
RMM: 5 -0.697305982503E+03 -0.87720E-05 -0.99722E-05113113 0.210E-02
206 F= -.69730598E+03 E0= -.69731266E+03 d E =-.322497E-02
curvature: -0.78 expect dE=-0.927E-02 dE for cont linesearch -0.264E-05
trial: gam= 0.83771 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 -0.697306445818E+03 -0.47209E-03 -0.15772E+00113880 0.300E+00 0.279E-01
RMM: 2 -0.697308289851E+03 -0.18440E-02 -0.26694E-02113880 0.375E-01 0.163E-01
RMM: 3 -0.697308392957E+03 -0.10311E-03 -0.31849E-03113882 0.138E-01 0.833E-02
RMM: 4 -0.697308430317E+03 -0.37361E-04 -0.79001E-04114669 0.622E-02 0.246E-02
RMM: 5 -0.697308445872E+03 -0.15555E-04 -0.17125E-04122464 0.268E-02 0.139E-02
RMM: 6 -0.697308447408E+03 -0.15354E-05 -0.26344E-05 78849 0.116E-02
207 F= -.69730845E+03 E0= -.69731523E+03 d E =-.246490E-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 -0.697308226425E+03 0.21945E-03 -0.54690E-01113910 0.177E+00 0.164E-01
RMM: 2 -0.697308872099E+03 -0.64567E-03 -0.93344E-03113880 0.221E-01 0.962E-02
RMM: 3 -0.697308910234E+03 -0.38136E-04 -0.11282E-03113889 0.820E-02 0.493E-02
RMM: 4 -0.697308923979E+03 -0.13744E-04 -0.28152E-04114816 0.370E-02 0.145E-02
RMM: 5 -0.697308929289E+03 -0.53102E-05 -0.59658E-05 96742 0.160E-02
208 F= -.69730893E+03 E0= -.69731577E+03 d E =-.294679E-02
curvature: -4.11 expect dE=-0.476E-01 dE for cont linesearch -0.119E-05
trial: gam= 0.95133 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 -0.697309033802E+03 -0.10982E-03 -0.19470E+00113880 0.334E+00 0.316E-01
RMM: 2 -0.697311418962E+03 -0.23852E-02 -0.33824E-02113880 0.420E-01 0.177E-01
RMM: 3 -0.697311610623E+03 -0.19166E-03 -0.43640E-03115653 0.157E-01 0.883E-02
RMM: 4 -0.697311658946E+03 -0.48324E-04 -0.91440E-04115279 0.681E-02 0.257E-02
RMM: 5 -0.697311674907E+03 -0.15961E-04 -0.18230E-04121462 0.290E-02 0.135E-02
RMM: 6 -0.697311677145E+03 -0.22375E-05 -0.31694E-05 83129 0.124E-02
209 F= -.69731168E+03 E0= -.69731850E+03 d E =-.274786E-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 -0.697311649520E+03 0.25387E-04 -0.34469E-01115134 0.140E+00 0.133E-01
RMM: 2 -0.697312072967E+03 -0.42345E-03 -0.60120E-03113880 0.177E-01 0.744E-02
RMM: 3 -0.697312106857E+03 -0.33890E-04 -0.77848E-04115782 0.660E-02 0.373E-02
RMM: 4 -0.697312115238E+03 -0.83816E-05 -0.16178E-04115011 0.286E-02 0.109E-02
RMM: 5 -0.697312117876E+03 -0.26377E-05 -0.30734E-05 79120 0.121E-02
210 F= -.69731212E+03 E0= -.69731894E+03 d E =-.318859E-02
curvature: -4.31 expect dE=-0.437E-01 dE for cont linesearch -0.348E-04
trial: gam= 0.81462 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 -0.697312858195E+03 -0.74296E-03 -0.15503E+00113880 0.299E+00 0.285E-01
RMM: 2 -0.697314719874E+03 -0.18617E-02 -0.26828E-02113880 0.374E-01 0.165E-01
RMM: 3 -0.697314847477E+03 -0.12760E-03 -0.33843E-03114239 0.140E-01 0.859E-02
RMM: 4 -0.697314890083E+03 -0.42606E-04 -0.83767E-04114752 0.638E-02 0.258E-02
RMM: 5 -0.697314905909E+03 -0.15825E-04 -0.18514E-04123235 0.280E-02 0.140E-02
RMM: 6 -0.697314907430E+03 -0.15214E-05 -0.29169E-05 81293 0.119E-02
211 F= -.69731491E+03 E0= -.69732172E+03 d E =-.278955E-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 -0.697314969907E+03 -0.63998E-04 -0.27863E-01115254 0.127E+00 0.121E-01
RMM: 2 -0.697315305925E+03 -0.33602E-03 -0.48401E-03113880 0.159E-01 0.701E-02
RMM: 3 -0.697315328735E+03 -0.22810E-04 -0.61085E-04114277 0.595E-02 0.366E-02
RMM: 4 -0.697315336314E+03 -0.75788E-05 -0.15112E-04114295 0.271E-02 0.110E-02
RMM: 5 -0.697315338861E+03 -0.25474E-05 -0.31194E-05 79307 0.118E-02
212 F= -.69731534E+03 E0= -.69732215E+03 d E =-.322099E-02
curvature: -3.57 expect dE=-0.440E-01 dE for cont linesearch -0.226E-04
trial: gam= 1.30573 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 -0.697316461898E+03 -0.11256E-02 -0.10126E+00113880 0.242E+00 0.231E-01
RMM: 2 -0.697317657197E+03 -0.11953E-02 -0.17121E-02113880 0.299E-01 0.131E-01
RMM: 3 -0.697317762876E+03 -0.10568E-03 -0.22168E-03115114 0.112E-01 0.680E-02
RMM: 4 -0.697317792519E+03 -0.29643E-04 -0.50586E-04115142 0.500E-02 0.204E-02
RMM: 5 -0.697317801714E+03 -0.91946E-05 -0.10597E-04116864 0.218E-02 0.105E-02
RMM: 6 -0.697317802725E+03 -0.10115E-05 -0.17975E-05 72254 0.942E-03
213 F= -.69731780E+03 E0= -.69732463E+03 d E =-.246386E-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 -0.697317987958E+03 -0.18624E-03 -0.93866E-01113880 0.233E+00 0.223E-01
RMM: 2 -0.697319093965E+03 -0.11060E-02 -0.15873E-02113880 0.288E-01 0.126E-01
RMM: 3 -0.697319189704E+03 -0.95739E-04 -0.20458E-03115087 0.108E-01 0.656E-02
RMM: 4 -0.697319216744E+03 -0.27040E-04 -0.46821E-04115270 0.480E-02 0.197E-02
RMM: 5 -0.697319225100E+03 -0.83557E-05 -0.96732E-05114557 0.208E-02
214 F= -.69731923E+03 E0= -.69732607E+03 d E =-.388624E-02
curvature: -4.77 expect dE=-0.343E-01 dE for cont linesearch -0.268E-03
ZBRENT: increasing intervall
opt : 0.8147 next Energy= -697.318788 (dE=-0.345E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697314292879E+03 0.49239E-02 -0.37553E+00113880 0.466E+00 0.446E-01
RMM: 2 -0.697318716630E+03 -0.44238E-02 -0.63401E-02113880 0.575E-01 0.252E-01
RMM: 3 -0.697319104834E+03 -0.38820E-03 -0.82012E-03115100 0.216E-01 0.131E-01
RMM: 4 -0.697319214355E+03 -0.10952E-03 -0.18700E-03115121 0.961E-02 0.394E-02
RMM: 5 -0.697319248976E+03 -0.34621E-04 -0.39449E-04123711 0.420E-02 0.205E-02
RMM: 6 -0.697319252864E+03 -0.38877E-05 -0.65917E-05102470 0.178E-02
215 F= -.69731925E+03 E0= -.69732612E+03 d E =-.391400E-02
curvature: 7.81 expect dE= 0.226E+00 dE for cont linesearch 0.722E-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 -0.697318143428E+03 0.11055E-02 -0.11851E+00113880 0.262E+00 0.251E-01
RMM: 2 -0.697319531548E+03 -0.13881E-02 -0.19946E-02113880 0.322E-01 0.142E-01
RMM: 3 -0.697319651136E+03 -0.11959E-03 -0.25531E-03115054 0.120E-01 0.735E-02
RMM: 4 -0.697319684625E+03 -0.33489E-04 -0.57809E-04114793 0.536E-02 0.219E-02
RMM: 5 -0.697319695871E+03 -0.11246E-04 -0.12411E-04119763 0.235E-02 0.114E-02
RMM: 6 -0.697319697276E+03 -0.14052E-05 -0.20617E-05 74081 0.101E-02
216 F= -.69731970E+03 E0= -.69732655E+03 d E =-.435841E-02
curvature: -3.80 expect dE=-0.514E-01 dE for cont linesearch -0.123E-04
trial: gam= 1.18892 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 -0.697320100700E+03 -0.40483E-03 -0.13174E+00113880 0.276E+00 0.267E-01
RMM: 2 -0.697321686639E+03 -0.15859E-02 -0.22680E-02113880 0.343E-01 0.147E-01
RMM: 3 -0.697321843872E+03 -0.15723E-03 -0.29940E-03115794 0.128E-01 0.764E-02
RMM: 4 -0.697321878221E+03 -0.34349E-04 -0.62090E-04114925 0.560E-02 0.225E-02
RMM: 5 -0.697321889619E+03 -0.11398E-04 -0.12956E-04119595 0.244E-02 0.112E-02
RMM: 6 -0.697321891082E+03 -0.14630E-05 -0.23049E-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 -0.697320514028E+03 0.13756E-02 -0.18037E+00113880 0.323E+00 0.312E-01
RMM: 2 -0.697322694789E+03 -0.21808E-02 -0.31195E-02113880 0.402E-01 0.172E-01
RMM: 3 -0.697322912790E+03 -0.21800E-03 -0.41451E-03115883 0.151E-01 0.896E-02
RMM: 4 -0.697322960107E+03 -0.47316E-04 -0.85664E-04114973 0.657E-02 0.265E-02
RMM: 5 -0.697322975948E+03 -0.15842E-04 -0.18021E-04122420 0.286E-02 0.133E-02
RMM: 6 -0.697322977888E+03 -0.19398E-05 -0.31063E-05 81859 0.120E-02
218 F= -.69732298E+03 E0= -.69732987E+03 d E =-.328061E-02
curvature: -5.98 expect dE=-0.679E-01 dE for cont linesearch -0.112E-04
trial: gam= 0.70381 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 -0.697323861652E+03 -0.88570E-03 -0.10396E+00113886 0.246E+00 0.236E-01
RMM: 2 -0.697325080950E+03 -0.12193E-02 -0.17856E-02113880 0.305E-01 0.136E-01
RMM: 3 -0.697325174146E+03 -0.93196E-04 -0.22596E-03114001 0.115E-01 0.730E-02
RMM: 4 -0.697325203252E+03 -0.29107E-04 -0.57560E-04115046 0.525E-02 0.220E-02
RMM: 5 -0.697325214512E+03 -0.11259E-04 -0.12790E-04119521 0.232E-02 0.114E-02
RMM: 6 -0.697325215515E+03 -0.10035E-05 -0.19733E-05 73293 0.983E-03
219 F= -.69732522E+03 E0= -.69733212E+03 d E =-.223763E-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 -0.697325318773E+03 -0.10426E-03 -0.46825E-01114510 0.165E+00 0.159E-01
RMM: 2 -0.697325869679E+03 -0.55091E-03 -0.80535E-03113880 0.205E-01 0.916E-02
RMM: 3 -0.697325911806E+03 -0.42126E-04 -0.10198E-03114033 0.770E-02 0.491E-02
RMM: 4 -0.697325924950E+03 -0.13144E-04 -0.25933E-04115071 0.352E-02 0.148E-02
RMM: 5 -0.697325929851E+03 -0.49012E-05 -0.56287E-05 95383 0.155E-02
220 F= -.69732593E+03 E0= -.69733284E+03 d E =-.295196E-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 -0.697327221618E+03 -0.12967E-02 -0.92768E-01113916 0.232E+00 0.220E-01
RMM: 2 -0.697328354847E+03 -0.11332E-02 -0.16040E-02113880 0.290E-01 0.122E-01
RMM: 3 -0.697328462920E+03 -0.10807E-03 -0.21559E-03115944 0.109E-01 0.632E-02
RMM: 4 -0.697328486338E+03 -0.23419E-04 -0.44417E-04115637 0.475E-02 0.188E-02
RMM: 5 -0.697328494160E+03 -0.78215E-05 -0.88121E-05112594 0.203E-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 -0.697328929203E+03 -0.44286E-03 -0.43456E-01114300 0.159E+00 0.151E-01
RMM: 2 -0.697329463848E+03 -0.53465E-03 -0.75472E-03113880 0.199E-01 0.840E-02
RMM: 3 -0.697329516340E+03 -0.52492E-04 -0.10247E-03116051 0.752E-02 0.434E-02
RMM: 4 -0.697329527642E+03 -0.11302E-04 -0.20920E-04115469 0.327E-02 0.129E-02
RMM: 5 -0.697329531320E+03 -0.36782E-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 -0.697327464887E+03 0.20628E-02 -0.17362E+00113880 0.317E+00 0.301E-01
RMM: 2 -0.697329585267E+03 -0.21204E-02 -0.30028E-02113880 0.396E-01 0.167E-01
RMM: 3 -0.697329787070E+03 -0.20180E-03 -0.40334E-03115966 0.149E-01 0.866E-02
RMM: 4 -0.697329830134E+03 -0.43065E-04 -0.82784E-04115618 0.648E-02 0.259E-02
RMM: 5 -0.697329844929E+03 -0.14795E-04 -0.16657E-04120525 0.278E-02 0.123E-02
RMM: 6 -0.697329847090E+03 -0.21610E-05 -0.30365E-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 -0.697329591111E+03 0.25382E-03 -0.30355E-01114348 0.133E+00 0.126E-01
RMM: 2 -0.697329959140E+03 -0.36803E-03 -0.52143E-03113880 0.165E-01 0.700E-02
RMM: 3 -0.697329992776E+03 -0.33636E-04 -0.68970E-04115859 0.619E-02 0.361E-02
RMM: 4 -0.697329999569E+03 -0.67929E-05 -0.14041E-04114352 0.268E-02 0.107E-02
RMM: 5 -0.697330002010E+03 -0.24415E-05 -0.27956E-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= 2.30694 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 -0.697330900770E+03 -0.90120E-03 -0.27471E-01114441 0.126E+00 0.119E-01
RMM: 2 -0.697331210242E+03 -0.30947E-03 -0.44827E-03113880 0.153E-01 0.666E-02
RMM: 3 -0.697331237040E+03 -0.26799E-04 -0.57429E-04114749 0.573E-02 0.347E-02
RMM: 4 -0.697331244190E+03 -0.71498E-05 -0.13313E-04114575 0.254E-02 0.103E-02
RMM: 5 -0.697331246502E+03 -0.23123E-05 -0.25866E-05 76358 0.110E-02
225 F= -.69733125E+03 E0= -.69733819E+03 d E =-.124449E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.001244 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 -0.697330878199E+03 0.36599E-03 -0.24783E+00113880 0.378E+00 0.356E-01
RMM: 2 -0.697333706123E+03 -0.28279E-02 -0.40718E-02113880 0.462E-01 0.201E-01
RMM: 3 -0.697333965053E+03 -0.25893E-03 -0.53295E-03114859 0.174E-01 0.105E-01
RMM: 4 -0.697334034367E+03 -0.69314E-04 -0.12385E-03115377 0.776E-02 0.312E-02
RMM: 5 -0.697334057534E+03 -0.23168E-04 -0.25771E-04123230 0.338E-02 0.161E-02
RMM: 6 -0.697334060191E+03 -0.26570E-05 -0.42559E-05 90884 0.143E-02
226 F= -.69733406E+03 E0= -.69734105E+03 d E =-.405818E-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 -0.697323056749E+03 0.11001E-01 -0.99113E+00113880 0.756E+00 0.713E-01
RMM: 2 -0.697334356175E+03 -0.11299E-01 -0.16291E-01113880 0.924E-01 0.401E-01
RMM: 3 -0.697335371971E+03 -0.10158E-02 -0.21222E-02114873 0.348E-01 0.210E-01
RMM: 4 -0.697335638966E+03 -0.26700E-03 -0.49159E-03115273 0.155E-01 0.630E-02
RMM: 5 -0.697335731394E+03 -0.92427E-04 -0.10232E-03123316 0.674E-02 0.322E-02
RMM: 6 -0.697335742503E+03 -0.11110E-04 -0.17341E-04115343 0.286E-02 0.119E-02
RMM: 7 -0.697335745782E+03 -0.32784E-05 -0.36189E-05 85990 0.125E-02
227 F= -.69733575E+03 E0= -.69734283E+03 d E =-.574377E-02
curvature: -8.89 expect dE=-0.197E+00 dE for cont linesearch -0.111E-03
trial: gam= 0.87725 g(F)= 0.222E-01 g(S)= 0.000E+00 ort =-0.306E-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 -0.697336504072E+03 -0.76157E-03 -0.16597E+00113886 0.309E+00 0.290E-01
RMM: 2 -0.697338326801E+03 -0.18227E-02 -0.26875E-02113880 0.376E-01 0.168E-01
RMM: 3 -0.697338458034E+03 -0.13123E-03 -0.34823E-03114144 0.142E-01 0.872E-02
RMM: 4 -0.697338504990E+03 -0.46956E-04 -0.89254E-04115311 0.651E-02 0.259E-02
RMM: 5 -0.697338520935E+03 -0.15945E-04 -0.18647E-04122416 0.284E-02 0.140E-02
RMM: 6 -0.697338522774E+03 -0.18387E-05 -0.31212E-05 82768 0.123E-02
228 F= -.69733852E+03 E0= -.69734566E+03 d E =-.277699E-02
trial-energy change: -0.002777 1 .order -0.002683 -0.003501 -0.001865
step: 0.3083(harm= 0.3844) dis= 0.00768 next Energy= -697.339225 (dE=-0.348E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697338474941E+03 0.45994E-04 -0.85202E-01114282 0.221E+00 0.208E-01
RMM: 2 -0.697339412342E+03 -0.93740E-03 -0.13828E-02113880 0.270E-01 0.121E-01
RMM: 3 -0.697339480374E+03 -0.68031E-04 -0.17958E-03114186 0.102E-01 0.626E-02
RMM: 4 -0.697339504479E+03 -0.24105E-04 -0.45894E-04115369 0.466E-02 0.186E-02
RMM: 5 -0.697339512539E+03 -0.80599E-05 -0.95110E-05113764 0.203E-02
229 F= -.69733951E+03 E0= -.69734669E+03 d E =-.376676E-02
curvature: -5.08 expect dE=-0.729E-01 dE for cont linesearch -0.950E-04
ZBRENT: extrapolating
opt : 0.3693 next Energy= -697.339615 (dE=-0.387E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697339446034E+03 0.58445E-04 -0.19251E-01119616 0.105E+00 0.987E-02
RMM: 2 -0.697339660418E+03 -0.21438E-03 -0.31412E-03113880 0.129E-01 0.575E-02
RMM: 3 -0.697339677767E+03 -0.17349E-04 -0.41834E-04114286 0.492E-02 0.298E-02
RMM: 4 -0.697339683710E+03 -0.59430E-05 -0.10585E-04113693 0.225E-02 0.879E-03
RMM: 5 -0.697339685379E+03 -0.16688E-05 -0.20443E-05 73731 0.985E-03
230 F= -.69733969E+03 E0= -.69734688E+03 d E =-.393960E-02
curvature: -5.46 expect dE=-0.983E-01 dE for cont linesearch -0.241E-05
trial: gam= 0.60974 g(F)= 0.180E-01 g(S)= 0.000E+00 ort = 0.514E-03 (trialstep = 0.218E+00)
search vector abs. value= 0.241E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697341652241E+03 -0.19685E-02 -0.10098E+00113952 0.240E+00 0.226E-01
RMM: 2 -0.697342795767E+03 -0.11435E-02 -0.16608E-02113880 0.296E-01 0.128E-01
RMM: 3 -0.697342879737E+03 -0.83970E-04 -0.23181E-03115664 0.113E-01 0.623E-02
RMM: 4 -0.697342905498E+03 -0.25761E-04 -0.49677E-04116375 0.493E-02 0.196E-02
RMM: 5 -0.697342912476E+03 -0.69785E-05 -0.90086E-05113054 0.208E-02
231 F= -.69734291E+03 E0= -.69735018E+03 d E =-.322710E-02
trial-energy change: -0.003227 1 .order -0.003111 -0.003985 -0.002238
step: 0.3816(harm= 0.4962) dis= 0.00628 next Energy= -697.343806 (dE=-0.412E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697343512530E+03 -0.60703E-03 -0.57496E-01114018 0.181E+00 0.171E-01
RMM: 2 -0.697344167765E+03 -0.65524E-03 -0.95044E-03113880 0.224E-01 0.972E-02
RMM: 3 -0.697344217144E+03 -0.49379E-04 -0.13374E-03115684 0.856E-02 0.471E-02
RMM: 4 -0.697344232275E+03 -0.15131E-04 -0.28597E-04116250 0.375E-02 0.148E-02
RMM: 5 -0.697344236240E+03 -0.39652E-05 -0.51597E-05 94142 0.159E-02
232 F= -.69734424E+03 E0= -.69735155E+03 d E =-.455086E-02
curvature: -2.71 expect dE=-0.351E-01 dE for cont linesearch -0.233E-03
ZBRENT: increasing intervall
opt : 0.7098 next Energy= -697.343849 (dE=-0.416E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697341113534E+03 0.31187E-02 -0.22975E+00113880 0.362E+00 0.342E-01
RMM: 2 -0.697343716863E+03 -0.26033E-02 -0.37817E-02113880 0.446E-01 0.194E-01
RMM: 3 -0.697343908651E+03 -0.19179E-03 -0.52684E-03115624 0.170E-01 0.942E-02
RMM: 4 -0.697343967554E+03 -0.58903E-04 -0.11292E-03116262 0.744E-02 0.295E-02
RMM: 5 -0.697343983744E+03 -0.16190E-04 -0.20780E-04120216 0.314E-02 0.146E-02
RMM: 6 -0.697343986897E+03 -0.31535E-05 -0.41398E-05 88298 0.138E-02
233 F= -.69734399E+03 E0= -.69735139E+03 d E =-.430152E-02
curvature: 4.51 expect dE= 0.212E+00 dE for cont linesearch 0.897E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5118 next Energy= -697.344532 (dE=-0.485E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697343562233E+03 0.42151E-03 -0.83530E-01113892 0.218E+00 0.206E-01
RMM: 2 -0.697344505326E+03 -0.94309E-03 -0.13684E-02113880 0.268E-01 0.117E-01
RMM: 3 -0.697344573497E+03 -0.68171E-04 -0.18807E-03115553 0.102E-01 0.565E-02
RMM: 4 -0.697344594329E+03 -0.20832E-04 -0.40041E-04115733 0.445E-02 0.175E-02
RMM: 5 -0.697344600289E+03 -0.59598E-05 -0.75165E-05106060 0.189E-02
234 F= -.69734460E+03 E0= -.69735195E+03 d E =-.491491E-02
curvature: -1.49 expect dE=-0.331E-01 dE for cont linesearch -0.793E-05
trial: gam= 1.33276 g(F)= 0.222E-01 g(S)= 0.000E+00 ort = 0.113E-02 (trialstep = 0.147E+00)
search vector abs. value= 0.453E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697346670443E+03 -0.20761E-02 -0.80688E-01113892 0.214E+00 0.199E-01
RMM: 2 -0.697347472771E+03 -0.80233E-03 -0.12146E-02113880 0.254E-01 0.117E-01
RMM: 3 -0.697347515940E+03 -0.43168E-04 -0.16087E-03113929 0.967E-02 0.576E-02
RMM: 4 -0.697347538273E+03 -0.22333E-04 -0.41825E-04115787 0.441E-02 0.180E-02
RMM: 5 -0.697347544958E+03 -0.66856E-05 -0.82548E-05108084 0.189E-02
235 F= -.69734754E+03 E0= -.69735491E+03 d E =-.294467E-02
trial-energy change: -0.002945 1 .order -0.002950 -0.003489 -0.002411
step: 0.4755(harm= 0.4755) dis= 0.00927 next Energy= -697.350246 (dE=-0.565E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697346707422E+03 0.83085E-03 -0.40439E+00113880 0.479E+00 0.446E-01
RMM: 2 -0.697350764105E+03 -0.40567E-02 -0.61223E-02113880 0.572E-01 0.263E-01
RMM: 3 -0.697351000061E+03 -0.23596E-03 -0.82407E-03113963 0.219E-01 0.129E-01
RMM: 4 -0.697351121746E+03 -0.12169E-03 -0.21484E-03115982 0.100E-01 0.405E-02
RMM: 5 -0.697351156615E+03 -0.34868E-04 -0.42541E-04122249 0.432E-02 0.224E-02
RMM: 6 -0.697351161243E+03 -0.46283E-05 -0.73092E-05104836 0.186E-02
236 F= -.69735116E+03 E0= -.69735856E+03 d E =-.656095E-02
curvature: -4.54 expect dE=-0.698E-01 dE for cont linesearch -0.155E-03
ZBRENT: extrapolating
opt : 0.5791 next Energy= -697.351365 (dE=-0.676E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697351003039E+03 0.15358E-03 -0.40216E-01115926 0.151E+00 0.140E-01
RMM: 2 -0.697351409040E+03 -0.40600E-03 -0.61221E-03113880 0.181E-01 0.830E-02
RMM: 3 -0.697351432368E+03 -0.23328E-04 -0.82684E-04113977 0.693E-02 0.409E-02
RMM: 4 -0.697351444526E+03 -0.12159E-04 -0.21696E-04115941 0.317E-02 0.129E-02
RMM: 5 -0.697351447705E+03 -0.31791E-05 -0.40813E-05 86244 0.136E-02
237 F= -.69735145E+03 E0= -.69735886E+03 d E =-.684742E-02
curvature: -5.97 expect dE=-0.128E+00 dE for cont linesearch -0.104E-06
trial: gam= 0.93786 g(F)= 0.215E-01 g(S)= 0.000E+00 ort = 0.888E-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 -0.697353442890E+03 -0.19984E-02 -0.19306E+00113880 0.332E+00 0.310E-01
RMM: 2 -0.697355451520E+03 -0.20086E-02 -0.29809E-02113880 0.400E-01 0.179E-01
RMM: 3 -0.697355586213E+03 -0.13469E-03 -0.40923E-03114871 0.153E-01 0.865E-02
RMM: 4 -0.697355642321E+03 -0.56108E-04 -0.97302E-04116607 0.681E-02 0.270E-02
RMM: 5 -0.697355657155E+03 -0.14834E-04 -0.17768E-04120365 0.289E-02 0.140E-02
RMM: 6 -0.697355659825E+03 -0.26696E-05 -0.33438E-05 84511 0.126E-02
238 F= -.69735566E+03 E0= -.69736307E+03 d E =-.421212E-02
trial-energy change: -0.004212 1 .order -0.004075 -0.005040 -0.003111
step: 0.4418(harm= 0.6097) dis= 0.00856 next Energy= -697.357146 (dE=-0.570E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697355973248E+03 -0.31609E-03 -0.15396E+00113886 0.296E+00 0.277E-01
RMM: 2 -0.697357575514E+03 -0.16023E-02 -0.23783E-02113880 0.357E-01 0.160E-01
RMM: 3 -0.697357681470E+03 -0.10596E-03 -0.32581E-03114874 0.137E-01 0.774E-02
RMM: 4 -0.697357725806E+03 -0.44336E-04 -0.77504E-04116654 0.607E-02 0.242E-02
RMM: 5 -0.697357737566E+03 -0.11760E-04 -0.14076E-04119848 0.256E-02 0.126E-02
RMM: 6 -0.697357739687E+03 -0.21212E-05 -0.26473E-05 79394 0.112E-02
239 F= -.69735774E+03 E0= -.69736514E+03 d E =-.629198E-02
curvature: -4.75 expect dE=-0.772E-01 dE for cont linesearch -0.372E-03
ZBRENT: increasing intervall
opt : 0.8586 next Energy= -697.356964 (dE=-0.552E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697350059237E+03 0.76783E-02 -0.61559E+00113880 0.592E+00 0.555E-01
RMM: 2 -0.697356468648E+03 -0.64094E-02 -0.95105E-02113880 0.714E-01 0.321E-01
RMM: 3 -0.697356898313E+03 -0.42967E-03 -0.13018E-02114861 0.273E-01 0.155E-01
RMM: 4 -0.697357073472E+03 -0.17516E-03 -0.30886E-03116603 0.121E-01 0.489E-02
RMM: 5 -0.697357120570E+03 -0.47097E-04 -0.56348E-04121653 0.513E-02 0.253E-02
RMM: 6 -0.697357128884E+03 -0.83149E-05 -0.10629E-04109163 0.224E-02 0.726E-03
RMM: 7 -0.697357130826E+03 -0.19417E-05 -0.22912E-05 77945 0.100E-02
240 F= -.69735713E+03 E0= -.69736453E+03 d E =-.568312E-02
curvature: 9.92 expect dE= 0.604E+00 dE for cont linesearch 0.212E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5989 next Energy= -697.358190 (dE=-0.674E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697355505898E+03 0.16230E-02 -0.23886E+00113880 0.369E+00 0.345E-01
RMM: 2 -0.697357995049E+03 -0.24892E-02 -0.36821E-02113880 0.444E-01 0.200E-01
RMM: 3 -0.697358159734E+03 -0.16468E-03 -0.50091E-03114821 0.169E-01 0.961E-02
RMM: 4 -0.697358227227E+03 -0.67493E-04 -0.11873E-03116435 0.753E-02 0.297E-02
RMM: 5 -0.697358245183E+03 -0.17956E-04 -0.21948E-04121223 0.319E-02 0.156E-02
RMM: 6 -0.697358248069E+03 -0.28860E-05 -0.40160E-05 87598 0.139E-02
241 F= -.69735825E+03 E0= -.69736565E+03 d E =-.680036E-02
curvature: -2.11 expect dE=-0.579E-01 dE for cont linesearch -0.353E-05
trial: gam= 1.29968 g(F)= 0.275E-01 g(S)= 0.000E+00 ort = 0.840E-03 (trialstep = 0.174E+00)
search vector abs. value= 0.740E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697360012330E+03 -0.17671E-02 -0.18781E+00113880 0.328E+00 0.306E-01
RMM: 2 -0.697362008538E+03 -0.19962E-02 -0.29331E-02113880 0.396E-01 0.178E-01
RMM: 3 -0.697362137422E+03 -0.12888E-03 -0.39493E-03114631 0.151E-01 0.873E-02
RMM: 4 -0.697362186311E+03 -0.48889E-04 -0.93330E-04115847 0.672E-02 0.273E-02
RMM: 5 -0.697362201881E+03 -0.15570E-04 -0.18426E-04121619 0.289E-02 0.145E-02
RMM: 6 -0.697362204165E+03 -0.22839E-05 -0.32013E-05 83777 0.125E-02
242 F= -.69736220E+03 E0= -.69736967E+03 d E =-.395610E-02
trial-energy change: -0.003956 1 .order -0.003942 -0.004976 -0.002908
step: 0.4189(harm= 0.4189) dis= 0.01073 next Energy= -697.364233 (dE=-0.599E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697360221234E+03 0.19806E-02 -0.37136E+00113880 0.461E+00 0.431E-01
RMM: 2 -0.697364193700E+03 -0.39725E-02 -0.58296E-02113880 0.559E-01 0.251E-01
RMM: 3 -0.697364451418E+03 -0.25772E-03 -0.78782E-03114682 0.213E-01 0.123E-01
RMM: 4 -0.697364549373E+03 -0.97954E-04 -0.18656E-03116050 0.949E-02 0.387E-02
RMM: 5 -0.697364580286E+03 -0.30913E-04 -0.36654E-04122659 0.407E-02 0.205E-02
RMM: 6 -0.697364584729E+03 -0.44429E-05 -0.62850E-05100876 0.174E-02
243 F= -.69736458E+03 E0= -.69737215E+03 d E =-.633666E-02
curvature: -5.42 expect dE=-0.115E+00 dE for cont linesearch -0.155E-04
trial: gam= 0.69717 g(F)= 0.213E-01 g(S)= 0.000E+00 ort = 0.146E-02 (trialstep = 0.223E+00)
search vector abs. value= 0.383E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697367126028E+03 -0.25457E-02 -0.15472E+00113904 0.298E+00 0.279E-01
RMM: 2 -0.697368694589E+03 -0.15686E-02 -0.23837E-02113880 0.358E-01 0.164E-01
RMM: 3 -0.697368790242E+03 -0.95653E-04 -0.32308E-03114244 0.137E-01 0.807E-02
RMM: 4 -0.697368833756E+03 -0.43514E-04 -0.81898E-04116564 0.621E-02 0.248E-02
RMM: 5 -0.697368846571E+03 -0.12815E-04 -0.15460E-04121073 0.265E-02 0.134E-02
RMM: 6 -0.697368848546E+03 -0.19742E-05 -0.27535E-05 80384 0.115E-02
244 F= -.69736885E+03 E0= -.69737643E+03 d E =-.426382E-02
trial-energy change: -0.004264 1 .order -0.004148 -0.004976 -0.003320
step: 0.4624(harm= 0.6706) dis= 0.00825 next Energy= -697.370772 (dE=-0.619E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697369556555E+03 -0.70998E-03 -0.17791E+00113880 0.319E+00 0.299E-01
RMM: 2 -0.697371356764E+03 -0.18002E-02 -0.27356E-02113880 0.383E-01 0.176E-01
RMM: 3 -0.697371466974E+03 -0.11021E-03 -0.37092E-03114256 0.147E-01 0.864E-02
RMM: 4 -0.697371517029E+03 -0.50055E-04 -0.93856E-04116532 0.664E-02 0.266E-02
RMM: 5 -0.697371531755E+03 -0.14725E-04 -0.17746E-04121448 0.283E-02 0.144E-02
RMM: 6 -0.697371533998E+03 -0.22431E-05 -0.31363E-05 83002 0.123E-02
245 F= -.69737153E+03 E0= -.69737912E+03 d E =-.694927E-02
curvature: -4.51 expect dE=-0.828E-01 dE for cont linesearch -0.528E-03
ZBRENT: increasing intervall
opt : 0.9410 next Energy= -697.370818 (dE=-0.623E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697363098231E+03 0.84335E-02 -0.71136E+00113880 0.638E+00 0.599E-01
RMM: 2 -0.697370304234E+03 -0.72060E-02 -0.10944E-01113880 0.766E-01 0.352E-01
RMM: 3 -0.697370749616E+03 -0.44538E-03 -0.14821E-02114261 0.293E-01 0.174E-01
RMM: 4 -0.697370946886E+03 -0.19727E-03 -0.37403E-03116480 0.133E-01 0.538E-02
RMM: 5 -0.697371005925E+03 -0.59038E-04 -0.70895E-04122179 0.567E-02 0.290E-02
RMM: 6 -0.697371014875E+03 -0.89507E-05 -0.12616E-04110159 0.246E-02 0.861E-03
RMM: 7 -0.697371017386E+03 -0.25104E-05 -0.28239E-05 80827 0.110E-02
246 F= -.69737102E+03 E0= -.69737863E+03 d E =-.643266E-02
curvature: 6.12 expect dE= 0.488E+00 dE for cont linesearch 0.143E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6607 next Energy= -697.372197 (dE=-0.761E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697369563427E+03 0.14514E-02 -0.24391E+00113880 0.374E+00 0.350E-01
RMM: 2 -0.697372021594E+03 -0.24582E-02 -0.37289E-02113880 0.447E-01 0.206E-01
RMM: 3 -0.697372171752E+03 -0.15016E-03 -0.50317E-03114215 0.171E-01 0.101E-01
RMM: 4 -0.697372239356E+03 -0.67603E-04 -0.12708E-03116354 0.774E-02 0.306E-02
RMM: 5 -0.697372259284E+03 -0.19929E-04 -0.24293E-04122096 0.331E-02 0.167E-02
RMM: 6 -0.697372262078E+03 -0.27934E-05 -0.42105E-05 89391 0.143E-02
247 F= -.69737226E+03 E0= -.69737986E+03 d E =-.767735E-02
curvature: -2.84 expect dE=-0.102E+00 dE for cont linesearch -0.476E-05
trial: gam= 1.80834 g(F)= 0.359E-01 g(S)= 0.000E+00 ort = 0.802E-03 (trialstep = 0.921E-01)
search vector abs. value= 0.129E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697374323173E+03 -0.20639E-02 -0.88973E-01114048 0.226E+00 0.211E-01
RMM: 2 -0.697375211152E+03 -0.88798E-03 -0.13397E-02113880 0.268E-01 0.122E-01
RMM: 3 -0.697375275018E+03 -0.63866E-04 -0.18733E-03115074 0.103E-01 0.579E-02
RMM: 4 -0.697375299343E+03 -0.24325E-04 -0.42736E-04116277 0.455E-02 0.178E-02
RMM: 5 -0.697375305853E+03 -0.65099E-05 -0.79345E-05108266 0.194E-02
248 F= -.69737531E+03 E0= -.69738290E+03 d E =-.304378E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003044 1 .order -0.003020 -0.003438 -0.002602
step: 0.3685(harm= 0.3789) dis= 0.01212 next Energy= -697.379331 (dE=-0.707E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697371774339E+03 0.35250E-02 -0.80179E+00113880 0.677E+00 0.635E-01
RMM: 2 -0.697379872320E+03 -0.80980E-02 -0.12182E-01113880 0.808E-01 0.367E-01
RMM: 3 -0.697380474625E+03 -0.60231E-03 -0.17178E-02115153 0.311E-01 0.176E-01
RMM: 4 -0.697380697383E+03 -0.22276E-03 -0.39082E-03116393 0.138E-01 0.548E-02
RMM: 5 -0.697380758115E+03 -0.60732E-04 -0.73913E-04122286 0.589E-02 0.290E-02
RMM: 6 -0.697380768126E+03 -0.10011E-04 -0.13641E-04109409 0.254E-02 0.954E-03
RMM: 7 -0.697380770838E+03 -0.27121E-05 -0.30009E-05 82399 0.115E-02
249 F= -.69738077E+03 E0= -.69738836E+03 d E =-.850876E-02
curvature: -6.54 expect dE=-0.128E+00 dE for cont linesearch -0.401E-03
ZBRENT: extrapolating
opt : 0.4955 next Energy= -697.381335 (dE=-0.907E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697379527780E+03 0.12403E-02 -0.16925E+00113880 0.311E+00 0.291E-01
RMM: 2 -0.697381233873E+03 -0.17061E-02 -0.25690E-02113880 0.371E-01 0.169E-01
RMM: 3 -0.697381358786E+03 -0.12491E-03 -0.36196E-03115154 0.143E-01 0.802E-02
RMM: 4 -0.697381406080E+03 -0.47294E-04 -0.82582E-04116414 0.632E-02 0.248E-02
RMM: 5 -0.697381418791E+03 -0.12711E-04 -0.15477E-04120261 0.270E-02 0.132E-02
RMM: 6 -0.697381420961E+03 -0.21703E-05 -0.28983E-05 81249 0.117E-02
250 F= -.69738142E+03 E0= -.69738901E+03 d E =-.915888E-02
curvature: -9.22 expect dE=-0.268E+00 dE for cont linesearch -0.380E-07
trial: gam= 0.73145 g(F)= 0.290E-01 g(S)= 0.000E+00 ort =-0.729E-04 (trialstep = 0.173E+00)
search vector abs. value= 0.719E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697383817175E+03 -0.23984E-02 -0.16883E+00113892 0.311E+00 0.294E-01
RMM: 2 -0.697385525946E+03 -0.17088E-02 -0.25833E-02113880 0.374E-01 0.173E-01
RMM: 3 -0.697385636954E+03 -0.11101E-03 -0.35279E-03114293 0.143E-01 0.844E-02
RMM: 4 -0.697385686640E+03 -0.49687E-04 -0.89124E-04116789 0.647E-02 0.263E-02
RMM: 5 -0.697385700371E+03 -0.13730E-04 -0.16678E-04121571 0.276E-02 0.139E-02
RMM: 6 -0.697385702431E+03 -0.20608E-05 -0.29402E-05 81250 0.118E-02
251 F= -.69738570E+03 E0= -.69739333E+03 d E =-.428147E-02
trial-energy change: -0.004281 1 .order -0.004179 -0.005011 -0.003348
step: 0.3679(harm= 0.5209) dis= 0.00921 next Energy= -697.387739 (dE=-0.632E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697386123329E+03 -0.42296E-03 -0.21510E+00113880 0.351E+00 0.332E-01
RMM: 2 -0.697388297684E+03 -0.21744E-02 -0.32874E-02113880 0.422E-01 0.195E-01
RMM: 3 -0.697388438463E+03 -0.14078E-03 -0.44902E-03114308 0.162E-01 0.951E-02
RMM: 4 -0.697388501765E+03 -0.63303E-04 -0.11335E-03116774 0.729E-02 0.297E-02
RMM: 5 -0.697388519239E+03 -0.17474E-04 -0.21215E-04121919 0.311E-02 0.157E-02
RMM: 6 -0.697388521857E+03 -0.26178E-05 -0.37350E-05 86813 0.133E-02
252 F= -.69738852E+03 E0= -.69739620E+03 d E =-.710090E-02
curvature: -5.21 expect dE=-0.958E-01 dE for cont linesearch -0.495E-03
ZBRENT: increasing intervall
opt : 0.7580 next Energy= -697.387413 (dE=-0.599E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697378167215E+03 0.10352E-01 -0.86031E+00113880 0.702E+00 0.666E-01
RMM: 2 -0.697386856268E+03 -0.86891E-02 -0.13135E-01113880 0.844E-01 0.390E-01
RMM: 3 -0.697387414069E+03 -0.55780E-03 -0.17901E-02114300 0.323E-01 0.191E-01
RMM: 4 -0.697387664634E+03 -0.25056E-03 -0.45190E-03116743 0.146E-01 0.598E-02
RMM: 5 -0.697387734507E+03 -0.69873E-04 -0.84580E-04122172 0.622E-02 0.315E-02
RMM: 6 -0.697387745247E+03 -0.10740E-04 -0.15132E-04111891 0.266E-02 0.973E-03
RMM: 7 -0.697387748158E+03 -0.29115E-05 -0.32765E-05 83121 0.118E-02
253 F= -.69738775E+03 E0= -.69739552E+03 d E =-.632720E-02
curvature: 11.68 expect dE= 0.835E+00 dE for cont linesearch 0.297E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5158 next Energy= -697.389133 (dE=-0.771E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697385551160E+03 0.21941E-02 -0.33126E+00113880 0.436E+00 0.412E-01
RMM: 2 -0.697388887707E+03 -0.33365E-02 -0.50419E-02113880 0.523E-01 0.242E-01
RMM: 3 -0.697389102352E+03 -0.21465E-03 -0.68601E-03114279 0.200E-01 0.118E-01
RMM: 4 -0.697389198192E+03 -0.95840E-04 -0.17249E-03116639 0.901E-02 0.367E-02
RMM: 5 -0.697389225105E+03 -0.26914E-04 -0.32603E-04122192 0.385E-02 0.194E-02
RMM: 6 -0.697389229054E+03 -0.39483E-05 -0.56929E-05 98333 0.164E-02
254 F= -.69738923E+03 E0= -.69739694E+03 d E =-.780809E-02
curvature: -2.40 expect dE=-0.738E-01 dE for cont linesearch -0.749E-05
trial: gam= 1.01624 g(F)= 0.307E-01 g(S)= 0.000E+00 ort = 0.150E-02 (trialstep = 0.224E+00)
search vector abs. value= 0.777E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697391325813E+03 -0.21007E-02 -0.30913E+00113880 0.421E+00 0.405E-01
RMM: 2 -0.697394566335E+03 -0.32405E-02 -0.48477E-02113880 0.511E-01 0.232E-01
RMM: 3 -0.697394813066E+03 -0.24673E-03 -0.67355E-03115543 0.195E-01 0.115E-01
RMM: 4 -0.697394887998E+03 -0.74932E-04 -0.14716E-03115808 0.854E-02 0.349E-02
RMM: 5 -0.697394911794E+03 -0.23796E-04 -0.28917E-04122490 0.368E-02 0.177E-02
RMM: 6 -0.697394915483E+03 -0.36895E-05 -0.53115E-05 95559 0.158E-02
255 F= -.69739492E+03 E0= -.69740261E+03 d E =-.568643E-02
trial-energy change: -0.005686 1 .order -0.005683 -0.007205 -0.004161
step: 0.5294(harm= 0.5294) dis= 0.01484 next Energy= -697.397757 (dE=-0.853E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697391658448E+03 0.32533E-02 -0.57856E+00113880 0.576E+00 0.554E-01
RMM: 2 -0.697397758585E+03 -0.61001E-02 -0.91147E-02113880 0.700E-01 0.317E-01
RMM: 3 -0.697398228380E+03 -0.46979E-03 -0.12737E-02115621 0.267E-01 0.158E-01
RMM: 4 -0.697398369401E+03 -0.14102E-03 -0.27746E-03115874 0.117E-01 0.480E-02
RMM: 5 -0.697398414335E+03 -0.44934E-04 -0.54580E-04122925 0.505E-02 0.244E-02
RMM: 6 -0.697398421411E+03 -0.70764E-05 -0.10085E-04107780 0.216E-02 0.839E-03
RMM: 7 -0.697398423204E+03 -0.17924E-05 -0.20196E-05 75931 0.948E-03
256 F= -.69739842E+03 E0= -.69740608E+03 d E =-.919415E-02
curvature: -6.38 expect dE=-0.216E+00 dE for cont linesearch -0.735E-04
trial: gam= 1.02614 g(F)= 0.339E-01 g(S)= 0.000E+00 ort = 0.299E-02 (trialstep = 0.258E+00)
search vector abs. value= 0.858E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697400731370E+03 -0.23100E-02 -0.43970E+00113880 0.502E+00 0.486E-01
RMM: 2 -0.697405236584E+03 -0.45052E-02 -0.68346E-02113880 0.607E-01 0.283E-01
RMM: 3 -0.697405518709E+03 -0.28213E-03 -0.92965E-03114526 0.231E-01 0.142E-01
RMM: 4 -0.697405627445E+03 -0.10874E-03 -0.22712E-03115476 0.105E-01 0.435E-02
RMM: 5 -0.697405665175E+03 -0.37731E-04 -0.46769E-04123046 0.456E-02 0.235E-02
RMM: 6 -0.697405669973E+03 -0.47978E-05 -0.78582E-05105714 0.192E-02
257 F= -.69740567E+03 E0= -.69741333E+03 d E =-.724677E-02
trial-energy change: -0.007247 1 .order -0.007022 -0.009525 -0.004519
step: 0.4196(harm= 0.4906) dis= 0.01322 next Energy= -697.407144 (dE=-0.872E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697405742619E+03 -0.77443E-04 -0.17333E+00114804 0.315E+00 0.305E-01
RMM: 2 -0.697407520221E+03 -0.17776E-02 -0.26980E-02113880 0.381E-01 0.177E-01
RMM: 3 -0.697407633223E+03 -0.11300E-03 -0.36861E-03114572 0.146E-01 0.895E-02
RMM: 4 -0.697407676815E+03 -0.43593E-04 -0.89917E-04115549 0.658E-02 0.274E-02
RMM: 5 -0.697407691565E+03 -0.14750E-04 -0.18472E-04122131 0.286E-02 0.147E-02