./Stage_1/VASP.out output for 741: H-OSi + OH-Si on SiO2 surface (pair job 733)
Status:
finished
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
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 SiO H
POSCAR found : 3 types and 117 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 120 x 48 x 48...
creating 32 CUFFT plans with grid size 120 x 48 x 48...
creating 32 CUFFT plans with grid size 120 x 48 x 48...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.424665482704E+04 0.42467E+04 -0.23854E+05 2892 0.117E+03
DAV: 2 -0.414695642023E+03 -0.46614E+04 -0.45611E+04 3375 0.329E+02
DAV: 3 -0.933364498380E+03 -0.51867E+03 -0.51625E+03 3156 0.118E+02
DAV: 4 -0.945870145123E+03 -0.12506E+02 -0.12463E+02 3156 0.197E+01
DAV: 5 -0.946276422521E+03 -0.40628E+00 -0.40571E+00 3174 0.321E+00 0.811E+01
DAV: 6 -0.838607567110E+03 0.10767E+03 -0.47228E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.838075782412E+03 0.53178E+00 -0.14772E+01 3543 0.637E+00 0.146E+01
DAV: 8 -0.837695323875E+03 0.38046E+00 -0.10457E+00 3156 0.241E+00 0.603E+00
DAV: 9 -0.837610661509E+03 0.84662E-01 -0.44729E-01 3156 0.156E+00 0.946E-01
DAV: 10 -0.837602209704E+03 0.84518E-02 -0.71270E-02 3228 0.640E-01 0.621E-01
DAV: 11 -0.837593151768E+03 0.90579E-02 -0.13152E-02 3129 0.271E-01 0.336E-01
DAV: 12 -0.837585587065E+03 0.75647E-02 -0.58492E-03 3165 0.243E-01 0.137E-01
DAV: 13 -0.837583447875E+03 0.21392E-02 -0.57697E-03 3021 0.268E-01 0.140E-01
DAV: 14 -0.837586917642E+03 -0.34698E-02 -0.37142E-03 3057 0.151E-01 0.891E-02
DAV: 15 -0.837590563251E+03 -0.36456E-02 -0.85954E-04 3039 0.626E-02 0.462E-02
DAV: 16 -0.837594345559E+03 -0.37823E-02 -0.70530E-04 3066 0.698E-02 0.342E-02
DAV: 17 -0.837596609470E+03 -0.22639E-02 -0.35604E-04 3102 0.425E-02 0.267E-02
DAV: 18 -0.837597349103E+03 -0.73963E-03 -0.60804E-05 3021 0.231E-02 0.177E-02
DAV: 19 -0.837597850601E+03 -0.50150E-03 -0.40950E-05 2652 0.184E-02 0.672E-03
DAV: 20 -0.837598138477E+03 -0.28788E-03 -0.14683E-05 2040 0.139E-02 0.519E-03
DAV: 21 -0.837598198091E+03 -0.59614E-04 -0.10061E-05 2013 0.770E-03 0.523E-03
DAV: 22 -0.837598216907E+03 -0.18816E-04 -0.22418E-06 1986 0.301E-03 0.399E-03
DAV: 23 -0.837598241853E+03 -0.24946E-04 -0.30792E-06 1959 0.299E-03 0.146E-03
DAV: 24 -0.837598246446E+03 -0.45932E-05 -0.59100E-07 1995 0.183E-03
1 F= -.83759825E+03 E0= -.83760212E+03 d E =-.837598E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.379E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.379E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.765717322053E+03 0.71881E+02 -0.47210E+03 2775 0.105E+02 0.420E+01
DAV: 2 -0.824998338988E+03 -0.59281E+02 -0.60143E+02 3180 0.274E+01 0.215E+01
DAV: 3 -0.819614428969E+03 0.53839E+01 -0.30459E+01 3102 0.822E+00 0.133E+01
DAV: 4 -0.817977599229E+03 0.16368E+01 -0.20618E+01 3066 0.916E+00 0.611E+00
DAV: 5 -0.817868178120E+03 0.10942E+00 -0.18374E+00 3102 0.281E+00 0.554E+00
DAV: 6 -0.817831453215E+03 0.36725E-01 -0.49515E-01 3093 0.122E+00 0.401E+00
DAV: 7 -0.817793200410E+03 0.38253E-01 -0.17405E-01 3210 0.127E+00 0.129E+00
DAV: 8 -0.817774209923E+03 0.18990E-01 -0.73864E-02 3309 0.644E-01 0.635E-01
DAV: 9 -0.817771165460E+03 0.30445E-02 -0.31227E-02 3111 0.386E-01 0.381E-01
DAV: 10 -0.817770335433E+03 0.83003E-03 -0.59603E-03 3147 0.193E-01 0.242E-01
DAV: 11 -0.817769892656E+03 0.44278E-03 -0.12775E-03 3057 0.107E-01 0.980E-02
DAV: 12 -0.817770232565E+03 -0.33991E-03 -0.82873E-04 3165 0.115E-01 0.486E-02
DAV: 13 -0.817771514768E+03 -0.12822E-02 -0.11443E-03 3264 0.107E-01 0.602E-02
DAV: 14 -0.817772631974E+03 -0.11172E-02 -0.41622E-04 3102 0.532E-02 0.352E-02
DAV: 15 -0.817773363294E+03 -0.73132E-03 -0.12798E-04 3030 0.290E-02 0.267E-02
DAV: 16 -0.817773997815E+03 -0.63452E-03 -0.38640E-05 2643 0.219E-02 0.123E-02
DAV: 17 -0.817774412894E+03 -0.41508E-03 -0.26858E-05 2427 0.195E-02 0.759E-03
DAV: 18 -0.817774666641E+03 -0.25375E-03 -0.16088E-05 2247 0.196E-02 0.542E-03
DAV: 19 -0.817774710267E+03 -0.43626E-04 -0.16547E-05 1995 0.104E-02 0.503E-03
DAV: 20 -0.817774714364E+03 -0.40971E-05 -0.28172E-06 2004 0.323E-03
2 F= -.81777471E+03 E0= -.81778620E+03 d E =0.198235E+02
trial-energy change: 19.823532 1 .order 12.284373 -37.929541 62.498286
step: 0.2857(harm= 0.3777) dis= 0.15949 next Energy= -842.841519 (dE=-0.524E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.818194514874E+03 -0.41980E+00 -0.30645E+03 2730 0.866E+01 0.269E+01
DAV: 2 -0.848627082734E+03 -0.30433E+02 -0.37685E+02 3471 0.250E+01 0.182E+01
DAV: 3 -0.844665959052E+03 0.39611E+01 -0.17675E+01 3273 0.639E+00 0.114E+01
DAV: 4 -0.843297152636E+03 0.13688E+01 -0.11197E+01 3048 0.659E+00 0.496E+00
DAV: 5 -0.843316090705E+03 -0.18938E-01 -0.91682E-01 3111 0.188E+00 0.420E+00
DAV: 6 -0.843275300777E+03 0.40790E-01 -0.49513E-01 3084 0.162E+00 0.239E+00
DAV: 7 -0.843201856228E+03 0.73445E-01 -0.16983E-01 3840 0.135E+00 0.754E-01
DAV: 8 -0.843201741827E+03 0.11440E-03 -0.73875E-02 3030 0.506E-01 0.409E-01
DAV: 9 -0.843200130729E+03 0.16111E-02 -0.10284E-02 3147 0.220E-01 0.224E-01
DAV: 10 -0.843199575229E+03 0.55550E-03 -0.13763E-03 3093 0.168E-01 0.105E-01
DAV: 11 -0.843200041355E+03 -0.46613E-03 -0.20739E-03 3435 0.201E-01 0.620E-02
DAV: 12 -0.843200885805E+03 -0.84445E-03 -0.14466E-03 3300 0.162E-01 0.606E-02
DAV: 13 -0.843201326725E+03 -0.44092E-03 -0.69328E-04 3381 0.106E-01 0.482E-02
DAV: 14 -0.843201523018E+03 -0.19629E-03 -0.36782E-04 3111 0.716E-02 0.371E-02
DAV: 15 -0.843201835255E+03 -0.31224E-03 -0.17246E-04 4191 0.112E-01 0.280E-02
DAV: 16 -0.843202024500E+03 -0.18925E-03 -0.40530E-04 3237 0.100E-01 0.244E-02
DAV: 17 -0.843202170622E+03 -0.14612E-03 -0.40643E-04 3552 0.789E-02 0.192E-02
DAV: 18 -0.843202221207E+03 -0.50585E-04 -0.17341E-04 3120 0.288E-02 0.174E-02
DAV: 19 -0.843202254527E+03 -0.33320E-04 -0.18212E-05 2319 0.238E-02 0.119E-02
DAV: 20 -0.843202290653E+03 -0.36126E-04 -0.75325E-05 3201 0.364E-02 0.120E-02
DAV: 21 -0.843202300035E+03 -0.93819E-05 -0.41983E-05 2994 0.153E-02
3 F= -.84320230E+03 E0= -.84320818E+03 d E =-.560405E+01
curvature: -0.18 expect dE=-0.163E+01 dE for cont linesearch -0.440E-01
ZBRENT: interpolating
opt : 0.3185 next Energy= -843.251608 (dE=-0.565E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.843232750528E+03 -0.30460E-01 -0.93097E+00 2712 0.483E+00 0.728E-01
DAV: 2 -0.843245334833E+03 -0.12584E-01 -0.18295E-01 3066 0.674E-01 0.385E-01
DAV: 3 -0.843243474233E+03 0.18606E-02 -0.64907E-03 3138 0.164E-01 0.212E-01
DAV: 4 -0.843243065276E+03 0.40896E-03 -0.25055E-03 3057 0.127E-01 0.731E-02
DAV: 5 -0.843243052992E+03 0.12284E-04 -0.85429E-04 3399 0.795E-02 0.466E-02
DAV: 6 -0.843243004897E+03 0.48095E-04 -0.20937E-04 3147 0.405E-02 0.355E-02
DAV: 7 -0.843242934136E+03 0.70761E-04 -0.18431E-05 2652 0.331E-02 0.277E-02
DAV: 8 -0.843242837193E+03 0.96943E-04 -0.61933E-05 3273 0.448E-02 0.286E-02
DAV: 9 -0.843242970124E+03 -0.13293E-03 -0.71701E-05 3867 0.702E-02 0.219E-02
DAV: 10 -0.843243057478E+03 -0.87354E-04 -0.23815E-04 3633 0.568E-02 0.220E-02
DAV: 11 -0.843243139689E+03 -0.82211E-04 -0.14796E-04 3885 0.496E-02 0.290E-02
DAV: 12 -0.843243184723E+03 -0.45035E-04 -0.79558E-05 3147 0.263E-02 0.348E-02
DAV: 13 -0.843243208733E+03 -0.24009E-04 -0.91730E-06 2211 0.141E-02 0.346E-02
DAV: 14 -0.843243064424E+03 0.14431E-03 -0.64463E-05 3516 0.782E-02 0.429E-02
DAV: 15 -0.843242642278E+03 0.42215E-03 -0.51001E-04 4245 0.170E-01 0.789E-02
DAV: 16 -0.843243265326E+03 -0.62305E-03 -0.70896E-04 4479 0.326E-01 0.297E-02
DAV: 17 -0.843243722891E+03 -0.45756E-03 -0.16728E-03 3552 0.120E-01 0.650E-02
DAV: 18 -0.843244196325E+03 -0.47343E-03 -0.73873E-04 4020 0.107E-01 0.103E-01
DAV: 19 -0.843243798623E+03 0.39770E-03 -0.42263E-04 3354 0.903E-02 0.102E-01
DAV: 20 -0.843243812093E+03 -0.13470E-04 -0.12389E-04 3093 0.155E-02 0.916E-02
DAV: 21 -0.843243822115E+03 -0.10022E-04 -0.18038E-06 1788 0.343E-03 0.924E-02
DAV: 22 -0.843243710889E+03 0.11123E-03 -0.74520E-06 2211 0.271E-02 0.877E-02
DAV: 23 -0.843243281834E+03 0.42906E-03 -0.51323E-04 4506 0.137E-01 0.543E-02
DAV: 24 -0.843243240340E+03 0.41493E-04 -0.56550E-04 3120 0.578E-02 0.341E-02
DAV: 25 -0.843243137844E+03 0.10250E-03 -0.36200E-05 2994 0.554E-02 0.365E-02
DAV: 26 -0.843243075007E+03 0.62837E-04 -0.11193E-04 3237 0.431E-02 0.380E-02
DAV: 27 -0.843243048371E+03 0.26636E-04 -0.76509E-05 3102 0.289E-02 0.344E-02
DAV: 28 -0.843243014320E+03 0.34051E-04 -0.55553E-06 2166 0.241E-02 0.363E-02
DAV: 29 -0.843242941436E+03 0.72884E-04 -0.26684E-05 3030 0.411E-02 0.416E-02
DAV: 30 -0.843242837513E+03 0.10392E-03 -0.70914E-05 3507 0.501E-02 0.476E-02
DAV: 31 -0.843242736387E+03 0.10113E-03 -0.91506E-05 3570 0.439E-02 0.515E-02
DAV: 32 -0.843242716923E+03 0.19463E-04 -0.60647E-05 3093 0.164E-02 0.528E-02
DAV: 33 -0.843242716252E+03 0.67179E-06 -0.19206E-06 1725 0.238E-03
4 F= -.84324272E+03 E0= -.84325370E+03 d E =-.564447E+01
curvature: -0.21 expect dE=-0.262E+01 dE for cont linesearch -0.156E-02
trial: gam= 0.34780 g(F)= 0.127E+02 g(S)= 0.000E+00 ort =-0.535E+00 (trialstep = 0.864E+00)
search vector abs. value= 0.169E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.831047621415E+03 0.12195E+02 -0.18471E+03 2730 0.710E+01 0.210E+01
DAV: 2 -0.841127990433E+03 -0.10080E+02 -0.11267E+02 3093 0.156E+01 0.764E+00
DAV: 3 -0.840214077677E+03 0.91391E+00 -0.29628E+00 3111 0.401E+00 0.449E+00
DAV: 4 -0.840047715954E+03 0.16636E+00 -0.19678E+00 3102 0.281E+00 0.204E+00
DAV: 5 -0.840014730560E+03 0.32985E-01 -0.27994E-01 3435 0.117E+00 0.114E+00
DAV: 6 -0.840003946375E+03 0.10784E-01 -0.79569E-02 3075 0.617E-01 0.333E-01
DAV: 7 -0.840002279095E+03 0.16673E-02 -0.14862E-02 3174 0.306E-01 0.249E-01
DAV: 8 -0.840001182053E+03 0.10970E-02 -0.41782E-03 3039 0.171E-01 0.132E-01
DAV: 9 -0.840001163332E+03 0.18720E-04 -0.84175E-04 3102 0.844E-02 0.790E-02
DAV: 10 -0.840001773758E+03 -0.61043E-03 -0.43010E-04 3093 0.984E-02 0.357E-02
DAV: 11 -0.840002640621E+03 -0.86686E-03 -0.54366E-04 3174 0.727E-02 0.327E-02
DAV: 12 -0.840003806724E+03 -0.11661E-02 -0.26132E-04 3174 0.534E-02 0.219E-02
DAV: 13 -0.840004412109E+03 -0.60539E-03 -0.87996E-05 3075 0.229E-02 0.161E-02
DAV: 14 -0.840004766083E+03 -0.35397E-03 -0.16093E-05 2130 0.876E-03 0.109E-02
DAV: 15 -0.840005033593E+03 -0.26751E-03 -0.10862E-05 2103 0.917E-03 0.559E-03
DAV: 16 -0.840005168416E+03 -0.13482E-03 -0.87474E-06 2022 0.912E-03 0.414E-03
DAV: 17 -0.840005232653E+03 -0.64237E-04 -0.36588E-06 1959 0.804E-03 0.359E-03
DAV: 18 -0.840005245380E+03 -0.12727E-04 -0.37012E-06 2004 0.487E-03 0.240E-03
DAV: 19 -0.840005246608E+03 -0.12286E-05 -0.76794E-07 2004 0.162E-03
5 F= -.84000525E+03 E0= -.84000943E+03 d E =0.323747E+01
trial-energy change: 3.237470 1 .order 0.919885 -10.770868 12.610639
step: 0.2844(harm= 0.3979) dis= 0.13478 next Energy= -844.933406 (dE=-0.169E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.841517978144E+03 -0.15127E+01 -0.86798E+02 2712 0.490E+01 0.949E+00
DAV: 2 -0.845113756764E+03 -0.35958E+01 -0.40352E+01 3129 0.891E+00 0.508E+00
DAV: 3 -0.844706857205E+03 0.40690E+00 -0.96984E-01 3138 0.221E+00 0.309E+00
DAV: 4 -0.844637643085E+03 0.69214E-01 -0.14110E+00 3084 0.242E+00 0.147E+00
DAV: 5 -0.844609893558E+03 0.27750E-01 -0.23077E-01 3156 0.101E+00 0.970E-01
DAV: 6 -0.844609235334E+03 0.65822E-03 -0.67264E-02 3075 0.467E-01 0.371E-01
DAV: 7 -0.844609312761E+03 -0.77427E-04 -0.10791E-02 3066 0.231E-01 0.250E-01
DAV: 8 -0.844610045213E+03 -0.73245E-03 -0.27058E-03 3282 0.175E-01 0.108E-01
DAV: 9 -0.844610708440E+03 -0.66323E-03 -0.14549E-03 3111 0.867E-02 0.854E-02
DAV: 10 -0.844611197478E+03 -0.48904E-03 -0.29793E-04 3021 0.378E-02 0.487E-02
DAV: 11 -0.844611966682E+03 -0.76920E-03 -0.29614E-04 2967 0.572E-02 0.257E-02
DAV: 12 -0.844612755263E+03 -0.78858E-03 -0.37257E-04 3138 0.605E-02 0.293E-02
DAV: 13 -0.844613174673E+03 -0.41941E-03 -0.16981E-04 3138 0.362E-02 0.183E-02
DAV: 14 -0.844613334242E+03 -0.15957E-03 -0.40537E-05 2868 0.129E-02 0.953E-03
DAV: 15 -0.844613445689E+03 -0.11145E-03 -0.79474E-06 1995 0.643E-03 0.437E-03
DAV: 16 -0.844613528904E+03 -0.83215E-04 -0.56994E-06 1968 0.673E-03 0.293E-03
DAV: 17 -0.844613578145E+03 -0.49241E-04 -0.39836E-06 1995 0.768E-03 0.220E-03
DAV: 18 -0.844613589894E+03 -0.11749E-04 -0.29919E-06 2004 0.464E-03 0.134E-03
DAV: 19 -0.844613592522E+03 -0.26281E-05 -0.69500E-07 2004 0.184E-03
6 F= -.84461359E+03 E0= -.84461906E+03 d E =-.137088E+01
curvature: -0.25 expect dE=-0.718E+00 dE for cont linesearch -0.109E-01
ZBRENT: interpolating
opt : 0.2662 next Energy= -844.621366 (dE=-0.138E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.844622797980E+03 -0.92081E-02 -0.91253E-01 2736 0.160E+00 0.289E-01
DAV: 2 -0.844624341095E+03 -0.15431E-02 -0.20739E-02 3111 0.224E-01 0.125E-01
DAV: 3 -0.844624066992E+03 0.27410E-03 -0.74750E-04 3129 0.612E-02 0.668E-02
DAV: 4 -0.844624000864E+03 0.66128E-04 -0.29787E-04 3075 0.385E-02 0.250E-02
DAV: 5 -0.844623998720E+03 0.21438E-05 -0.80263E-05 3183 0.209E-02
7 F= -.84462400E+03 E0= -.84462967E+03 d E =-.138128E+01
curvature: -0.18 expect dE=-0.468E+00 dE for cont linesearch -0.865E-03
trial: gam= 0.29293 g(F)= 0.260E+01 g(S)= 0.000E+00 ort =-0.285E+00 (trialstep = 0.744E+00)
search vector abs. value= 0.388E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.844191291369E+03 0.43271E+00 -0.47762E+02 2712 0.379E+01 0.761E+00
DAV: 2 -0.845175970836E+03 -0.98468E+00 -0.12156E+01 3084 0.559E+00 0.270E+00
DAV: 3 -0.845042340196E+03 0.13363E+00 -0.35994E-01 3138 0.132E+00 0.150E+00
DAV: 4 -0.845001498767E+03 0.40841E-01 -0.18777E-01 3111 0.964E-01 0.504E-01
DAV: 5 -0.844999931965E+03 0.15668E-02 -0.41233E-02 3318 0.488E-01 0.404E-01
DAV: 6 -0.844999500143E+03 0.43182E-03 -0.85024E-03 3093 0.204E-01 0.252E-01
DAV: 7 -0.844999000616E+03 0.49953E-03 -0.10604E-03 3057 0.983E-02 0.146E-01
DAV: 8 -0.844998963462E+03 0.37154E-04 -0.52389E-04 3210 0.890E-02 0.802E-02
DAV: 9 -0.844999113907E+03 -0.15044E-03 -0.34821E-04 3327 0.567E-02 0.383E-02
DAV: 10 -0.844999413364E+03 -0.29946E-03 -0.21106E-04 3174 0.422E-02 0.248E-02
DAV: 11 -0.844999673589E+03 -0.26022E-03 -0.76156E-05 3030 0.223E-02 0.209E-02
DAV: 12 -0.845000029613E+03 -0.35602E-03 -0.45047E-05 2643 0.252E-02 0.921E-03
DAV: 13 -0.845000160292E+03 -0.13068E-03 -0.36146E-05 2778 0.130E-02 0.574E-03
DAV: 14 -0.845000255418E+03 -0.95126E-04 -0.42509E-06 1941 0.478E-03 0.376E-03
DAV: 15 -0.845000343222E+03 -0.87804E-04 -0.43528E-06 1968 0.381E-03 0.226E-03
DAV: 16 -0.845000406722E+03 -0.63500E-04 -0.35465E-06 1950 0.354E-03 0.156E-03
DAV: 17 -0.845000426678E+03 -0.19956E-04 -0.15142E-06 1986 0.242E-03 0.103E-03
DAV: 18 -0.845000431119E+03 -0.44405E-05 -0.55518E-07 1977 0.129E-03
8 F= -.84500043E+03 E0= -.84500937E+03 d E =-.376432E+00
trial-energy change: -0.376432 1 .order -0.347790 -1.873186 1.177606
step: 0.4667(harm= 0.4569) dis= 0.07531 next Energy= -845.218469 (dE=-0.594E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.845123614128E+03 -0.12319E+00 -0.66821E+01 2712 0.146E+01 0.278E+00
DAV: 2 -0.845240336924E+03 -0.11672E+00 -0.15711E+00 3102 0.204E+00 0.997E-01
DAV: 3 -0.845222182978E+03 0.18154E-01 -0.46343E-02 3120 0.497E-01 0.581E-01
DAV: 4 -0.845217659668E+03 0.45233E-02 -0.31917E-02 3120 0.432E-01 0.357E-01
DAV: 5 -0.845216868386E+03 0.79128E-03 -0.77106E-03 3264 0.236E-01 0.209E-01
DAV: 6 -0.845216601504E+03 0.26688E-03 -0.20510E-03 3138 0.110E-01 0.133E-01
DAV: 7 -0.845216573829E+03 0.27675E-04 -0.87227E-04 3066 0.595E-02 0.748E-02
DAV: 8 -0.845216583822E+03 -0.99928E-05 -0.64372E-05 3282 0.358E-02
9 F= -.84521658E+03 E0= -.84522608E+03 d E =-.592585E+00
curvature: -0.35 expect dE=-0.553E+00 dE for cont linesearch -0.276E-05
trial: gam= 0.40801 g(F)= 0.157E+01 g(S)= 0.000E+00 ort = 0.552E-02 (trialstep = 0.689E+00)
search vector abs. value= 0.222E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.844824730768E+03 0.39184E+00 -0.20254E+02 2712 0.247E+01 0.394E+00
DAV: 2 -0.845242754413E+03 -0.41802E+00 -0.55410E+00 3084 0.373E+00 0.213E+00
DAV: 3 -0.845179211342E+03 0.63543E-01 -0.26576E-01 3120 0.112E+00 0.119E+00
DAV: 4 -0.845154976678E+03 0.24235E-01 -0.80732E-02 3120 0.645E-01 0.527E-01
DAV: 5 -0.845152432672E+03 0.25440E-02 -0.25052E-02 3399 0.442E-01 0.388E-01
DAV: 6 -0.845151785728E+03 0.64694E-03 -0.88256E-03 3516 0.255E-01 0.204E-01
DAV: 7 -0.845151756628E+03 0.29100E-04 -0.23373E-03 3039 0.104E-01 0.129E-01
DAV: 8 -0.845151970469E+03 -0.21384E-03 -0.56402E-04 3417 0.997E-02 0.555E-02
DAV: 9 -0.845152554111E+03 -0.58364E-03 -0.60840E-04 3129 0.718E-02 0.496E-02
DAV: 10 -0.845152990521E+03 -0.43641E-03 -0.21040E-04 3183 0.434E-02 0.235E-02
DAV: 11 -0.845153364341E+03 -0.37382E-03 -0.65137E-05 3030 0.276E-02 0.138E-02
DAV: 12 -0.845153808749E+03 -0.44441E-03 -0.85981E-05 2769 0.343E-02 0.118E-02
DAV: 13 -0.845153963192E+03 -0.15444E-03 -0.72777E-05 3012 0.176E-02 0.111E-02
DAV: 14 -0.845154067194E+03 -0.10400E-03 -0.83482E-06 2004 0.776E-03 0.626E-03
DAV: 15 -0.845154139050E+03 -0.71856E-04 -0.10379E-05 2193 0.578E-03 0.505E-03
DAV: 16 -0.845154160951E+03 -0.21901E-04 -0.21018E-06 2004 0.419E-03 0.286E-03
DAV: 17 -0.845154176753E+03 -0.15802E-04 -0.14393E-06 1968 0.348E-03 0.198E-03
DAV: 18 -0.845154190461E+03 -0.13708E-04 -0.96483E-07 1977 0.365E-03 0.139E-03
DAV: 19 -0.845154194025E+03 -0.35647E-05 -0.75571E-07 2004 0.222E-03
10 F= -.84515419E+03 E0= -.84516350E+03 d E =0.623898E-01
trial-energy change: 0.062390 1 .order 0.100753 -1.083954 1.285461
step: 0.3318(harm= 0.3151) dis= 0.03798 next Energy= -845.481960 (dE=-0.265E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.845392832615E+03 -0.23864E+00 -0.54591E+01 2712 0.130E+01 0.219E+00
DAV: 2 -0.845503023587E+03 -0.11019E+00 -0.15357E+00 3111 0.202E+00 0.107E+00
DAV: 3 -0.845487637846E+03 0.15386E-01 -0.67032E-02 3129 0.530E-01 0.647E-01
DAV: 4 -0.845481706308E+03 0.59315E-02 -0.21927E-02 3120 0.347E-01 0.298E-01
DAV: 5 -0.845480140917E+03 0.15654E-02 -0.53259E-03 3156 0.222E-01 0.138E-01
DAV: 6 -0.845480021490E+03 0.11943E-03 -0.33872E-03 3120 0.134E-01 0.845E-02
DAV: 7 -0.845479966572E+03 0.54917E-04 -0.55630E-04 3102 0.527E-02 0.515E-02
DAV: 8 -0.845479954191E+03 0.12381E-04 -0.57813E-05 3084 0.375E-02 0.333E-02
DAV: 9 -0.845480038857E+03 -0.84666E-04 -0.11815E-04 3255 0.358E-02 0.171E-02
DAV: 10 -0.845480152182E+03 -0.11332E-03 -0.48638E-05 3021 0.247E-02 0.136E-02
DAV: 11 -0.845480258598E+03 -0.10642E-03 -0.18048E-05 2337 0.139E-02 0.826E-03
DAV: 12 -0.845480368789E+03 -0.11019E-03 -0.11937E-05 2121 0.110E-02 0.587E-03
DAV: 13 -0.845480443060E+03 -0.74272E-04 -0.89186E-06 2076 0.847E-03 0.274E-03
DAV: 14 -0.845480474464E+03 -0.31404E-04 -0.44419E-06 1977 0.462E-03 0.292E-03
DAV: 15 -0.845480483640E+03 -0.91762E-05 -0.99794E-07 2004 0.210E-03
11 F= -.84548048E+03 E0= -.84548981E+03 d E =-.263900E+00
curvature: -0.22 expect dE=-0.155E+00 dE for cont linesearch -0.658E-07
trial: gam= 0.45387 g(F)= 0.700E+00 g(S)= 0.000E+00 ort = 0.811E-03 (trialstep = 0.617E+00)
search vector abs. value= 0.116E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.845523228593E+03 -0.42754E-01 -0.72738E+01 2712 0.154E+01 0.262E+00
DAV: 2 -0.845664047361E+03 -0.14082E+00 -0.18344E+00 3102 0.225E+00 0.113E+00
DAV: 3 -0.845646949532E+03 0.17098E-01 -0.63583E-02 3138 0.545E-01 0.656E-01
DAV: 4 -0.845641592721E+03 0.53568E-02 -0.28095E-02 3120 0.406E-01 0.324E-01
DAV: 5 -0.845640444124E+03 0.11486E-02 -0.75327E-03 3291 0.226E-01 0.163E-01
DAV: 6 -0.845640394278E+03 0.49847E-04 -0.25890E-03 3147 0.119E-01 0.103E-01
DAV: 7 -0.845640434568E+03 -0.40291E-04 -0.50682E-04 3075 0.466E-02 0.661E-02
DAV: 8 -0.845640498578E+03 -0.64009E-04 -0.94558E-05 3075 0.314E-02 0.330E-02
DAV: 9 -0.845640597954E+03 -0.99376E-04 -0.90067E-05 3309 0.281E-02 0.143E-02
DAV: 10 -0.845640675973E+03 -0.78019E-04 -0.24646E-05 2544 0.122E-02 0.959E-03
DAV: 11 -0.845640757344E+03 -0.81371E-04 -0.89669E-06 2031 0.758E-03 0.656E-03
DAV: 12 -0.845640825820E+03 -0.68476E-04 -0.90722E-06 2031 0.799E-03 0.507E-03
DAV: 13 -0.845640874860E+03 -0.49041E-04 -0.53004E-06 1968 0.665E-03 0.201E-03
DAV: 14 -0.845640895916E+03 -0.21056E-04 -0.36938E-06 1986 0.402E-03 0.261E-03
DAV: 15 -0.845640903384E+03 -0.74681E-05 -0.82333E-07 1986 0.167E-03
12 F= -.84564090E+03 E0= -.84565010E+03 d E =-.160420E+00
trial-energy change: -0.160420 1 .order -0.159715 -0.432547 0.113116
step: 0.4894(harm= 0.4894) dis= 0.03652 next Energy= -845.651923 (dE=-0.171E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.845647896654E+03 -0.70007E-02 -0.31356E+00 2712 0.323E+00 0.522E-01
DAV: 2 -0.845653632937E+03 -0.57363E-02 -0.76628E-02 3120 0.464E-01 0.238E-01
DAV: 3 -0.845652853856E+03 0.77908E-03 -0.26651E-03 3129 0.111E-01 0.137E-01
DAV: 4 -0.845652623822E+03 0.23003E-03 -0.15996E-03 3102 0.881E-02 0.656E-02
DAV: 5 -0.845652598328E+03 0.25494E-04 -0.31256E-04 3399 0.473E-02 0.434E-02
DAV: 6 -0.845652583984E+03 0.14345E-04 -0.99227E-05 3210 0.272E-02 0.233E-02
DAV: 7 -0.845652585970E+03 -0.19866E-05 -0.26675E-05 2706 0.113E-02
13 F= -.84565259E+03 E0= -.84566179E+03 d E =-.172102E+00
curvature: -0.40 expect dE=-0.209E+00 dE for cont linesearch -0.236E-06
trial: gam= 0.77231 g(F)= 0.517E+00 g(S)= 0.000E+00 ort = 0.821E-03 (trialstep = 0.567E+00)
search vector abs. value= 0.121E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.845730710159E+03 -0.78126E-01 -0.74961E+01 2712 0.159E+01 0.204E+00
DAV: 2 -0.845856660459E+03 -0.12595E+00 -0.15728E+00 3120 0.213E+00 0.947E-01
DAV: 3 -0.845846012674E+03 0.10648E-01 -0.42200E-02 3156 0.478E-01 0.601E-01
DAV: 4 -0.845841989933E+03 0.40227E-02 -0.19650E-02 3111 0.384E-01 0.367E-01
DAV: 5 -0.845841347454E+03 0.64248E-03 -0.98918E-03 3120 0.262E-01 0.183E-01
DAV: 6 -0.845841166834E+03 0.18062E-03 -0.24268E-03 3129 0.108E-01 0.136E-01
DAV: 7 -0.845841085539E+03 0.81295E-04 -0.10244E-03 3102 0.621E-02 0.719E-02
DAV: 8 -0.845841077427E+03 0.81124E-05 -0.78108E-05 3102 0.286E-02
14 F= -.84584108E+03 E0= -.84585013E+03 d E =-.188491E+00
trial-energy change: -0.188491 1 .order -0.188826 -0.293381 -0.084270
step: 0.7956(harm= 0.7956) dis= 0.06847 next Energy= -845.858392 (dE=-0.206E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.845840729773E+03 0.35577E-03 -0.12230E+01 2712 0.642E+00 0.834E-01
DAV: 2 -0.845860498536E+03 -0.19769E-01 -0.24893E-01 3102 0.849E-01 0.390E-01
DAV: 3 -0.845858731588E+03 0.17669E-02 -0.69478E-03 3156 0.209E-01 0.260E-01
DAV: 4 -0.845858056841E+03 0.67475E-03 -0.26205E-03 3156 0.150E-01 0.166E-01
DAV: 5 -0.845857867218E+03 0.18962E-03 -0.21937E-03 3120 0.119E-01 0.632E-02
DAV: 6 -0.845857885644E+03 -0.18426E-04 -0.56654E-04 3120 0.503E-02 0.530E-02
DAV: 7 -0.845857891694E+03 -0.60494E-05 -0.16467E-04 3030 0.251E-02 0.290E-02
DAV: 8 -0.845857914320E+03 -0.22627E-04 -0.11075E-05 2193 0.136E-02 0.156E-02
DAV: 9 -0.845857954596E+03 -0.40276E-04 -0.15808E-05 2256 0.167E-02 0.454E-03
DAV: 10 -0.845857990821E+03 -0.36224E-04 -0.10962E-05 2022 0.128E-02 0.318E-03
DAV: 11 -0.845858012950E+03 -0.22129E-04 -0.54891E-06 1968 0.689E-03 0.307E-03
DAV: 12 -0.845858026269E+03 -0.13319E-04 -0.16381E-06 1977 0.350E-03 0.197E-03
DAV: 13 -0.845858046254E+03 -0.19985E-04 -0.21175E-06 1923 0.487E-03 0.160E-03
DAV: 14 -0.845858048103E+03 -0.18495E-05 -0.12080E-06 2031 0.219E-03
15 F= -.84585805E+03 E0= -.84586704E+03 d E =-.205462E+00
curvature: -0.93 expect dE=-0.448E+00 dE for cont linesearch -0.617E-06
trial: gam= 0.90261 g(F)= 0.482E+00 g(S)= 0.000E+00 ort =-0.896E-03 (trialstep = 0.506E+00)
search vector abs. value= 0.147E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.845836518479E+03 0.21528E-01 -0.75499E+01 2712 0.157E+01 0.194E+00
DAV: 2 -0.845970895190E+03 -0.13438E+00 -0.16328E+00 3102 0.211E+00 0.975E-01
DAV: 3 -0.845958313896E+03 0.12581E-01 -0.42415E-02 3138 0.487E-01 0.615E-01
DAV: 4 -0.845954364562E+03 0.39493E-02 -0.20663E-02 3201 0.398E-01 0.448E-01
DAV: 5 -0.845952323385E+03 0.20412E-02 -0.95566E-03 3183 0.288E-01 0.186E-01
DAV: 6 -0.845952235902E+03 0.87482E-04 -0.30125E-03 3165 0.123E-01 0.121E-01
DAV: 7 -0.845952219268E+03 0.16634E-04 -0.12352E-03 3075 0.727E-02 0.620E-02
DAV: 8 -0.845952256355E+03 -0.37087E-04 -0.74671E-05 3219 0.342E-02 0.341E-02
DAV: 9 -0.845952375523E+03 -0.11917E-03 -0.74116E-05 3093 0.362E-02 0.109E-02
DAV: 10 -0.845952505270E+03 -0.12975E-03 -0.65391E-05 3129 0.263E-02 0.961E-03
DAV: 11 -0.845952608365E+03 -0.10309E-03 -0.21837E-05 2445 0.142E-02 0.752E-03
DAV: 12 -0.845952662737E+03 -0.54372E-04 -0.54523E-06 1986 0.722E-03 0.499E-03
DAV: 13 -0.845952728297E+03 -0.65560E-04 -0.10050E-05 2157 0.815E-03 0.236E-03
DAV: 14 -0.845952742259E+03 -0.13962E-04 -0.39538E-06 2004 0.384E-03 0.204E-03
DAV: 15 -0.845952760126E+03 -0.17867E-04 -0.15292E-06 1959 0.232E-03 0.147E-03
DAV: 16 -0.845952769216E+03 -0.90903E-05 -0.72175E-07 1995 0.182E-03
16 F= -.84595277E+03 E0= -.84596174E+03 d E =-.947211E-01
trial-energy change: -0.094721 1 .order -0.095022 -0.243369 0.053324
step: 0.4147(harm= 0.4147) dis= 0.03825 next Energy= -845.957862 (dE=-0.998E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.845953947350E+03 -0.11872E-02 -0.24409E+00 2724 0.284E+00 0.359E-01
DAV: 2 -0.845958166161E+03 -0.42188E-02 -0.52288E-02 3102 0.381E-01 0.170E-01
DAV: 3 -0.845957761876E+03 0.40428E-03 -0.13286E-03 3120 0.826E-02 0.108E-01
DAV: 4 -0.845957674997E+03 0.86879E-04 -0.73040E-04 3156 0.763E-02 0.782E-02
DAV: 5 -0.845957596342E+03 0.78656E-04 -0.30988E-04 3201 0.498E-02 0.310E-02
DAV: 6 -0.845957595501E+03 0.84082E-06 -0.98096E-05 3102 0.214E-02
17 F= -.84595760E+03 E0= -.84596658E+03 d E =-.995474E-01
curvature: -0.63 expect dE=-0.169E+00 dE for cont linesearch -0.119E-05
trial: gam= 0.55923 g(F)= 0.268E+00 g(S)= 0.000E+00 ort =-0.166E-02 (trialstep = 0.487E+00)
search vector abs. value= 0.724E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.845980934382E+03 -0.23338E-01 -0.31993E+01 2712 0.105E+01 0.130E+00
DAV: 2 -0.846038488513E+03 -0.57554E-01 -0.68353E-01 3093 0.140E+00 0.637E-01
DAV: 3 -0.846033946026E+03 0.45425E-02 -0.16734E-02 3129 0.292E-01 0.397E-01
DAV: 4 -0.846033606174E+03 0.33985E-03 -0.76786E-03 3471 0.259E-01 0.333E-01
DAV: 5 -0.846032172284E+03 0.14339E-02 -0.42028E-03 3219 0.177E-01 0.940E-02
DAV: 6 -0.846032336034E+03 -0.16375E-03 -0.14377E-03 3111 0.777E-02 0.644E-02
DAV: 7 -0.846032349894E+03 -0.13860E-04 -0.25985E-04 3084 0.324E-02 0.379E-02
DAV: 8 -0.846032358671E+03 -0.87764E-05 -0.15336E-05 2310 0.155E-02
18 F= -.84603236E+03 E0= -.84604118E+03 d E =-.747632E-01
trial-energy change: -0.074763 1 .order -0.075013 -0.129998 -0.020029
step: 0.5776(harm= 0.5762) dis= 0.02572 next Energy= -846.034211 (dE=-0.766E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846032506340E+03 -0.15645E-03 -0.11014E+00 2724 0.195E+00 0.240E-01
DAV: 2 -0.846034469361E+03 -0.19630E-02 -0.23443E-02 3093 0.261E-01 0.119E-01
DAV: 3 -0.846034311357E+03 0.15800E-03 -0.58079E-04 3138 0.554E-02 0.752E-02
DAV: 4 -0.846034308383E+03 0.29740E-05 -0.26125E-04 3444 0.486E-02 0.712E-02
DAV: 5 -0.846034254376E+03 0.54007E-04 -0.15622E-04 3237 0.364E-02 0.185E-02
DAV: 6 -0.846034265116E+03 -0.10740E-04 -0.52789E-05 3021 0.155E-02 0.125E-02
DAV: 7 -0.846034268776E+03 -0.36606E-05 -0.11675E-05 2103 0.735E-03
19 F= -.84603427E+03 E0= -.84604313E+03 d E =-.766733E-01
curvature: -0.78 expect dE=-0.208E+00 dE for cont linesearch -0.201E-06
trial: gam= 0.99493 g(F)= 0.266E+00 g(S)= 0.000E+00 ort = 0.432E-03 (trialstep = 0.372E+00)
search vector abs. value= 0.983E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846069669089E+03 -0.35404E-01 -0.25728E+01 2712 0.938E+00 0.108E+00
DAV: 2 -0.846113629200E+03 -0.43960E-01 -0.51198E-01 3102 0.123E+00 0.607E-01
DAV: 3 -0.846110210356E+03 0.34188E-02 -0.11402E-02 3192 0.314E-01 0.424E-01
DAV: 4 -0.846108678862E+03 0.15315E-02 -0.44383E-03 3291 0.219E-01 0.283E-01
DAV: 5 -0.846108239181E+03 0.43968E-03 -0.59729E-03 3093 0.184E-01 0.780E-02
DAV: 6 -0.846108321047E+03 -0.81866E-04 -0.13422E-03 3075 0.749E-02 0.651E-02
DAV: 7 -0.846108326827E+03 -0.57798E-05 -0.31114E-04 3066 0.363E-02 0.360E-02
DAV: 8 -0.846108339660E+03 -0.12833E-04 -0.20241E-05 2373 0.128E-02 0.215E-02
DAV: 9 -0.846108366952E+03 -0.27292E-04 -0.23035E-05 2634 0.138E-02 0.599E-03
DAV: 10 -0.846108385605E+03 -0.18653E-04 -0.82276E-06 1959 0.736E-03 0.429E-03
DAV: 11 -0.846108397701E+03 -0.12096E-04 -0.20987E-06 1959 0.352E-03 0.298E-03
DAV: 12 -0.846108412374E+03 -0.14673E-04 -0.19230E-06 1932 0.316E-03 0.151E-03
DAV: 13 -0.846108423861E+03 -0.11487E-04 -0.15616E-06 1950 0.307E-03 0.205E-03
DAV: 14 -0.846108428472E+03 -0.46107E-05 -0.92106E-07 1995 0.260E-03
20 F= -.84610843E+03 E0= -.84611731E+03 d E =-.741597E-01
trial-energy change: -0.074160 1 .order -0.073992 -0.099075 -0.048910
step: 0.7215(harm= 0.7350) dis= 0.03093 next Energy= -846.131520 (dE=-0.973E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846097074822E+03 0.11349E-01 -0.22672E+01 2712 0.879E+00 0.101E+00
DAV: 2 -0.846135801341E+03 -0.38727E-01 -0.45469E-01 3102 0.115E+00 0.546E-01
DAV: 3 -0.846132966567E+03 0.28348E-02 -0.93476E-03 3174 0.270E-01 0.369E-01
DAV: 4 -0.846131919477E+03 0.10471E-02 -0.41173E-03 3300 0.204E-01 0.263E-01
DAV: 5 -0.846131466673E+03 0.45280E-03 -0.43598E-03 3084 0.164E-01 0.724E-02
DAV: 6 -0.846131541796E+03 -0.75123E-04 -0.10926E-03 3084 0.681E-02 0.599E-02
DAV: 7 -0.846131545754E+03 -0.39589E-05 -0.24723E-04 3057 0.317E-02 0.340E-02
DAV: 8 -0.846131554867E+03 -0.91122E-05 -0.14754E-05 2247 0.113E-02
21 F= -.84613155E+03 E0= -.84614065E+03 d E =-.972861E-01
curvature: -1.36 expect dE=-0.409E+00 dE for cont linesearch -0.441E-06
trial: gam= 1.10481 g(F)= 0.301E+00 g(S)= 0.000E+00 ort = 0.565E-03 (trialstep = 0.289E+00)
search vector abs. value= 0.150E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846161568609E+03 -0.30023E-01 -0.22014E+01 2712 0.862E+00 0.942E-01
DAV: 2 -0.846198848804E+03 -0.37280E-01 -0.43491E-01 3111 0.111E+00 0.523E-01
DAV: 3 -0.846196309860E+03 0.25389E-02 -0.88695E-03 3165 0.239E-01 0.338E-01
DAV: 4 -0.846195891102E+03 0.41876E-03 -0.45668E-03 3363 0.206E-01 0.287E-01
DAV: 5 -0.846195236532E+03 0.65457E-03 -0.32031E-03 3147 0.159E-01 0.742E-02
DAV: 6 -0.846195343843E+03 -0.10731E-03 -0.97908E-04 3048 0.660E-02 0.532E-02
DAV: 7 -0.846195367164E+03 -0.23321E-04 -0.22960E-04 3075 0.290E-02 0.297E-02
DAV: 8 -0.846195390119E+03 -0.22956E-04 -0.11395E-05 2175 0.117E-02 0.168E-02
DAV: 9 -0.846195433415E+03 -0.43295E-04 -0.19604E-05 2463 0.138E-02 0.583E-03
DAV: 10 -0.846195462371E+03 -0.28956E-04 -0.75126E-06 1968 0.793E-03 0.401E-03
DAV: 11 -0.846195481444E+03 -0.19073E-04 -0.36686E-06 1959 0.513E-03 0.275E-03
DAV: 12 -0.846195498095E+03 -0.16651E-04 -0.22973E-06 1968 0.402E-03 0.216E-03
DAV: 13 -0.846195511226E+03 -0.13131E-04 -0.15782E-06 1968 0.362E-03 0.164E-03
DAV: 14 -0.846195515254E+03 -0.40284E-05 -0.11778E-06 1995 0.245E-03
22 F= -.84619552E+03 E0= -.84620471E+03 d E =-.639604E-01
trial-energy change: -0.063960 1 .order -0.063900 -0.087363 -0.040437
step: 0.5384(harm= 0.5384) dis= 0.03842 next Energy= -846.212877 (dE=-0.813E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846187952968E+03 0.75583E-02 -0.16341E+01 2712 0.743E+00 0.811E-01
DAV: 2 -0.846215560471E+03 -0.27608E-01 -0.32209E-01 3111 0.950E-01 0.447E-01
DAV: 3 -0.846213684726E+03 0.18757E-02 -0.64870E-03 3156 0.203E-01 0.288E-01
DAV: 4 -0.846213411105E+03 0.27362E-03 -0.33443E-03 3354 0.176E-01 0.248E-01
DAV: 5 -0.846212908829E+03 0.50228E-03 -0.22872E-03 3129 0.136E-01 0.638E-02
DAV: 6 -0.846212987829E+03 -0.79000E-04 -0.72385E-04 3057 0.565E-02 0.462E-02
DAV: 7 -0.846212999058E+03 -0.11229E-04 -0.16645E-04 3075 0.249E-02 0.256E-02
DAV: 8 -0.846213011771E+03 -0.12713E-04 -0.80511E-06 2022 0.102E-02 0.144E-02
DAV: 9 -0.846213037436E+03 -0.25665E-04 -0.13524E-05 2130 0.123E-02 0.479E-03
DAV: 10 -0.846213056250E+03 -0.18814E-04 -0.64920E-06 1968 0.740E-03 0.354E-03
DAV: 11 -0.846213068400E+03 -0.12150E-04 -0.24938E-06 1968 0.455E-03 0.240E-03
DAV: 12 -0.846213078686E+03 -0.10286E-04 -0.18023E-06 1977 0.351E-03 0.193E-03
DAV: 13 -0.846213088194E+03 -0.95080E-05 -0.10574E-06 1959 0.334E-03
23 F= -.84621309E+03 E0= -.84622245E+03 d E =-.815333E-01
curvature: -1.34 expect dE=-0.223E+00 dE for cont linesearch -0.388E-05
trial: gam= 0.56843 g(F)= 0.167E+00 g(S)= 0.000E+00 ort = 0.209E-02 (trialstep = 0.339E+00)
search vector abs. value= 0.655E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846228269887E+03 -0.15191E-01 -0.13311E+01 2712 0.677E+00 0.869E-01
DAV: 2 -0.846251392217E+03 -0.23122E-01 -0.27653E-01 3111 0.887E-01 0.403E-01
DAV: 3 -0.846249429632E+03 0.19626E-02 -0.60356E-03 3147 0.176E-01 0.255E-01
DAV: 4 -0.846249274887E+03 0.15475E-03 -0.36729E-03 3246 0.175E-01 0.201E-01
DAV: 5 -0.846248784324E+03 0.49056E-03 -0.15885E-03 3237 0.110E-01 0.631E-02
DAV: 6 -0.846248837660E+03 -0.53336E-04 -0.57086E-04 3084 0.481E-02 0.470E-02
DAV: 7 -0.846248845534E+03 -0.78741E-05 -0.12103E-04 3030 0.213E-02 0.265E-02
DAV: 8 -0.846248852435E+03 -0.69009E-05 -0.69408E-06 1950 0.100E-02
24 F= -.84624885E+03 E0= -.84625822E+03 d E =-.357642E-01
trial-energy change: -0.035764 1 .order -0.035780 -0.056867 -0.014694
step: 0.4572(harm= 0.4572) dis= 0.01691 next Energy= -846.251429 (dE=-0.383E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846248963231E+03 -0.11770E-03 -0.16199E+00 2724 0.236E+00 0.304E-01
DAV: 2 -0.846251750321E+03 -0.27871E-02 -0.33516E-02 3111 0.309E-01 0.141E-01
DAV: 3 -0.846251510291E+03 0.24003E-03 -0.74389E-04 3156 0.628E-02 0.905E-02
DAV: 4 -0.846251500058E+03 0.10233E-04 -0.40152E-04 3336 0.597E-02 0.773E-02
DAV: 5 -0.846251438420E+03 0.61639E-04 -0.21793E-04 3174 0.413E-02 0.205E-02
DAV: 6 -0.846251451302E+03 -0.12882E-04 -0.74034E-05 3066 0.174E-02 0.164E-02
DAV: 7 -0.846251454876E+03 -0.35741E-05 -0.13558E-05 2112 0.748E-03
25 F= -.84625145E+03 E0= -.84626083E+03 d E =-.383667E-01
curvature: -0.89 expect dE=-0.913E-01 dE for cont linesearch -0.131E-07
trial: gam= 0.62293 g(F)= 0.102E+00 g(S)= 0.000E+00 ort = 0.980E-04 (trialstep = 0.363E+00)
search vector abs. value= 0.356E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846266060495E+03 -0.14609E-01 -0.86855E+00 2712 0.544E+00 0.676E-01
DAV: 2 -0.846280530344E+03 -0.14470E-01 -0.17461E-01 3084 0.705E-01 0.319E-01
DAV: 3 -0.846279290232E+03 0.12401E-02 -0.39133E-03 3138 0.150E-01 0.209E-01
DAV: 4 -0.846279214676E+03 0.75556E-04 -0.20782E-03 3327 0.136E-01 0.166E-01
DAV: 5 -0.846278912193E+03 0.30248E-03 -0.11056E-03 3174 0.992E-02 0.465E-02
DAV: 6 -0.846278958828E+03 -0.46635E-04 -0.41622E-04 3093 0.416E-02 0.397E-02
DAV: 7 -0.846278956135E+03 0.26930E-05 -0.82098E-05 3102 0.182E-02
26 F= -.84627896E+03 E0= -.84628836E+03 d E =-.275013E-01
trial-energy change: -0.027501 1 .order -0.027590 -0.037123 -0.018058
step: 0.7267(harm= 0.7062) dis= 0.02635 next Energy= -846.287928 (dE=-0.365E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846274158163E+03 0.48007E-02 -0.87550E+00 2712 0.546E+00 0.684E-01
DAV: 2 -0.846289007435E+03 -0.14849E-01 -0.17825E-01 3084 0.711E-01 0.324E-01
DAV: 3 -0.846287729093E+03 0.12783E-02 -0.40062E-03 3156 0.158E-01 0.219E-01
DAV: 4 -0.846287573270E+03 0.15582E-03 -0.18842E-03 3318 0.132E-01 0.169E-01
DAV: 5 -0.846287275903E+03 0.29737E-03 -0.12575E-03 3102 0.105E-01 0.436E-02
DAV: 6 -0.846287331288E+03 -0.55386E-04 -0.49164E-04 3093 0.456E-02 0.405E-02
DAV: 7 -0.846287330369E+03 0.91946E-06 -0.81775E-05 3084 0.188E-02
27 F= -.84628733E+03 E0= -.84629677E+03 d E =-.358755E-01
curvature: -1.23 expect dE=-0.146E+00 dE for cont linesearch -0.263E-04
trial: gam= 1.16520 g(F)= 0.119E+00 g(S)= 0.000E+00 ort =-0.277E-02 (trialstep = 0.260E+00)
search vector abs. value= 0.596E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846300083151E+03 -0.12752E-01 -0.59171E+00 2712 0.450E+00 0.490E-01
DAV: 2 -0.846310093812E+03 -0.10011E-01 -0.11803E-01 3102 0.573E-01 0.266E-01
DAV: 3 -0.846309568256E+03 0.52556E-03 -0.30577E-03 3129 0.115E-01 0.171E-01
DAV: 4 -0.846309614433E+03 -0.46176E-04 -0.13375E-03 3291 0.102E-01 0.133E-01
DAV: 5 -0.846309450481E+03 0.16395E-03 -0.59892E-04 3336 0.743E-02 0.492E-02
DAV: 6 -0.846309471307E+03 -0.20826E-04 -0.18663E-04 3057 0.311E-02 0.272E-02
DAV: 7 -0.846309478363E+03 -0.70559E-05 -0.72351E-05 3057 0.169E-02
28 F= -.84630948E+03 E0= -.84631921E+03 d E =-.221480E-01
trial-energy change: -0.022148 1 .order -0.022301 -0.030105 -0.014497
step: 0.5353(harm= 0.5020) dis= 0.02644 next Energy= -846.316957 (dE=-0.296E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846305557766E+03 0.39135E-02 -0.66128E+00 2712 0.476E+00 0.516E-01
DAV: 2 -0.846316682385E+03 -0.11125E-01 -0.13118E-01 3102 0.605E-01 0.279E-01
DAV: 3 -0.846316108381E+03 0.57400E-03 -0.33535E-03 3147 0.122E-01 0.183E-01
DAV: 4 -0.846316212116E+03 -0.10373E-03 -0.14520E-03 3363 0.110E-01 0.159E-01
DAV: 5 -0.846315952738E+03 0.25938E-03 -0.73677E-04 3327 0.830E-02 0.504E-02
DAV: 6 -0.846315987961E+03 -0.35223E-04 -0.24054E-04 3066 0.343E-02 0.298E-02
DAV: 7 -0.846315994592E+03 -0.66309E-05 -0.85136E-05 3048 0.184E-02
29 F= -.84631599E+03 E0= -.84632627E+03 d E =-.286642E-01
curvature: -1.27 expect dE=-0.112E+00 dE for cont linesearch -0.949E-04
trial: gam= 0.74535 g(F)= 0.882E-01 g(S)= 0.000E+00 ort =-0.668E-02 (trialstep = 0.315E+00)
search vector abs. value= 0.410E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846322683421E+03 -0.66955E-02 -0.66368E+00 2712 0.475E+00 0.559E-01
DAV: 2 -0.846333965076E+03 -0.11282E-01 -0.13353E-01 3084 0.618E-01 0.283E-01
DAV: 3 -0.846333049844E+03 0.91523E-03 -0.27811E-03 3120 0.116E-01 0.172E-01
DAV: 4 -0.846332839450E+03 0.21039E-03 -0.26093E-03 3111 0.127E-01 0.514E-02
DAV: 5 -0.846332871355E+03 -0.31905E-04 -0.65944E-04 3084 0.563E-02 0.449E-02
DAV: 6 -0.846332870578E+03 0.77708E-06 -0.13525E-04 3093 0.257E-02 0.277E-02
DAV: 7 -0.846332874278E+03 -0.37002E-05 -0.15442E-05 2238 0.146E-02
30 F= -.84633287E+03 E0= -.84634393E+03 d E =-.168797E-01
trial-energy change: -0.016880 1 .order -0.016908 -0.026240 -0.007576
step: 0.4432(harm= 0.4432) dis= 0.01591 next Energy= -846.334440 (dE=-0.184E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846332762062E+03 0.10852E-03 -0.10960E+00 2712 0.193E+00 0.231E-01
DAV: 2 -0.846334643664E+03 -0.18816E-02 -0.22268E-02 3084 0.252E-01 0.115E-01
DAV: 3 -0.846334483539E+03 0.16012E-03 -0.47081E-04 3147 0.493E-02 0.709E-02
DAV: 4 -0.846334466510E+03 0.17029E-04 -0.39583E-04 3093 0.570E-02 0.499E-02
DAV: 5 -0.846334450769E+03 0.15741E-04 -0.14348E-04 3183 0.310E-02 0.252E-02
DAV: 6 -0.846334450201E+03 0.56792E-06 -0.30987E-05 2796 0.143E-02
31 F= -.84633445E+03 E0= -.84634598E+03 d E =-.184556E-01
curvature: -1.09 expect dE=-0.489E-01 dE for cont linesearch -0.761E-06
trial: gam= 0.39737 g(F)= 0.448E-01 g(S)= 0.000E+00 ort = 0.535E-03 (trialstep = 0.341E+00)
search vector abs. value= 0.110E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846341604531E+03 -0.71538E-02 -0.25377E+00 2712 0.297E+00 0.396E-01
DAV: 2 -0.846346237389E+03 -0.46329E-02 -0.54084E-02 3084 0.399E-01 0.207E-01
DAV: 3 -0.846345904099E+03 0.33329E-03 -0.14697E-03 3390 0.114E-01 0.181E-01
DAV: 4 -0.846345549955E+03 0.35414E-03 -0.54735E-04 3399 0.774E-02 0.925E-02
DAV: 5 -0.846345520249E+03 0.29706E-04 -0.71167E-04 3057 0.616E-02 0.239E-02
DAV: 6 -0.846345535898E+03 -0.15649E-04 -0.16960E-04 3102 0.251E-02 0.191E-02
DAV: 7 -0.846345538041E+03 -0.21429E-05 -0.18378E-05 2364 0.951E-03
32 F= -.84634554E+03 E0= -.84635712E+03 d E =-.110878E-01
trial-energy change: -0.011088 1 .order -0.011098 -0.015352 -0.006845
step: 0.6151(harm= 0.6151) dis= 0.01263 next Energy= -846.348302 (dE=-0.139E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846345691742E+03 -0.15584E-03 -0.16436E+00 2712 0.239E+00 0.321E-01
DAV: 2 -0.846348702582E+03 -0.30108E-02 -0.35181E-02 3084 0.322E-01 0.165E-01
DAV: 3 -0.846348487133E+03 0.21545E-03 -0.96824E-04 3381 0.911E-02 0.145E-01
DAV: 4 -0.846348261391E+03 0.22574E-03 -0.35655E-04 3426 0.622E-02 0.750E-02
DAV: 5 -0.846348234593E+03 0.26798E-04 -0.45842E-04 3066 0.502E-02 0.189E-02
DAV: 6 -0.846348245156E+03 -0.10563E-04 -0.11363E-04 3093 0.207E-02 0.156E-02
DAV: 7 -0.846348246577E+03 -0.14206E-05 -0.11130E-05 2022 0.784E-03
33 F= -.84634825E+03 E0= -.84635978E+03 d E =-.137964E-01
curvature: -0.75 expect dE=-0.331E-01 dE for cont linesearch -0.169E-08
trial: gam= 1.02206 g(F)= 0.441E-01 g(S)= 0.000E+00 ort =-0.157E-04 (trialstep = 0.274E+00)
search vector abs. value= 0.159E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846354371782E+03 -0.61266E-02 -0.20773E+00 2712 0.271E+00 0.319E-01
DAV: 2 -0.846357925785E+03 -0.35540E-02 -0.41799E-02 3120 0.356E-01 0.182E-01
DAV: 3 -0.846357794872E+03 0.13091E-03 -0.14482E-03 3390 0.981E-02 0.152E-01
DAV: 4 -0.846357558046E+03 0.23683E-03 -0.34493E-04 3462 0.638E-02 0.860E-02
DAV: 5 -0.846357517809E+03 0.40237E-04 -0.54266E-04 3075 0.525E-02 0.227E-02
DAV: 6 -0.846357528102E+03 -0.10293E-04 -0.11081E-04 3102 0.218E-02 0.182E-02
DAV: 7 -0.846357529021E+03 -0.91908E-06 -0.29339E-05 2823 0.120E-02
34 F= -.84635753E+03 E0= -.84636912E+03 d E =-.928244E-02
trial-energy change: -0.009282 1 .order -0.009321 -0.012074 -0.006569
step: 0.6002(harm= 0.6002) dis= 0.01427 next Energy= -846.361486 (dE=-0.132E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846356901408E+03 0.62669E-03 -0.29592E+00 2712 0.323E+00 0.381E-01
DAV: 2 -0.846361953595E+03 -0.50522E-02 -0.59442E-02 3120 0.423E-01 0.217E-01
DAV: 3 -0.846361790002E+03 0.16359E-03 -0.20768E-03 3399 0.117E-01 0.185E-01
DAV: 4 -0.846361431599E+03 0.35840E-03 -0.50330E-04 3489 0.766E-02 0.103E-01
DAV: 5 -0.846361377303E+03 0.54296E-04 -0.78706E-04 3075 0.630E-02 0.275E-02
DAV: 6 -0.846361391472E+03 -0.14169E-04 -0.15935E-04 3075 0.262E-02 0.219E-02
DAV: 7 -0.846361392991E+03 -0.15184E-05 -0.43425E-05 3030 0.145E-02
35 F= -.84636139E+03 E0= -.84637309E+03 d E =-.131464E-01
curvature: -1.08 expect dE=-0.522E-01 dE for cont linesearch -0.575E-08
trial: gam= 1.08413 g(F)= 0.483E-01 g(S)= 0.000E+00 ort = 0.291E-04 (trialstep = 0.229E+00)
search vector abs. value= 0.235E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846367024908E+03 -0.56334E-02 -0.22359E+00 2712 0.278E+00 0.305E-01
DAV: 2 -0.846370825400E+03 -0.38005E-02 -0.44268E-02 3075 0.356E-01 0.156E-01
DAV: 3 -0.846370586541E+03 0.23886E-03 -0.97984E-04 3120 0.688E-02 0.101E-01
DAV: 4 -0.846370636070E+03 -0.49529E-04 -0.52593E-04 3543 0.700E-02 0.128E-01
DAV: 5 -0.846370470463E+03 0.16561E-03 -0.36681E-04 3327 0.534E-02 0.279E-02
DAV: 6 -0.846370494657E+03 -0.24194E-04 -0.10395E-04 3102 0.218E-02 0.197E-02
DAV: 7 -0.846370495291E+03 -0.63410E-06 -0.29241E-05 2733 0.112E-02
36 F= -.84637050E+03 E0= -.84638257E+03 d E =-.910230E-02
trial-energy change: -0.009102 1 .order -0.009156 -0.011071 -0.007241
step: 0.8622(harm= 0.6622) dis= 0.02324 next Energy= -846.379367 (dE=-0.180E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846349340367E+03 0.21154E-01 -0.17057E+01 2712 0.769E+00 0.837E-01
DAV: 2 -0.846378315262E+03 -0.28975E-01 -0.33836E-01 3093 0.982E-01 0.428E-01
DAV: 3 -0.846376383783E+03 0.19315E-02 -0.75218E-03 3129 0.189E-01 0.272E-01
DAV: 4 -0.846376756217E+03 -0.37243E-03 -0.46588E-03 3489 0.203E-01 0.365E-01
DAV: 5 -0.846375415962E+03 0.13403E-02 -0.27705E-03 3417 0.144E-01 0.876E-02
DAV: 6 -0.846375583441E+03 -0.16748E-03 -0.70485E-04 3048 0.589E-02 0.569E-02
DAV: 7 -0.846375571083E+03 0.12357E-04 -0.25354E-04 3084 0.344E-02 0.328E-02
DAV: 8 -0.846375568236E+03 0.28469E-05 -0.24911E-05 2508 0.214E-02
37 F= -.84637557E+03 E0= -.84638911E+03 d E =-.141752E-01
curvature: -1.27 expect dE=-0.885E-01 dE for cont linesearch -0.112E-02
ZBRENT: interpolating
opt : 0.6642 next Energy= -846.376993 (dE=-0.156E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846374528586E+03 0.10425E-02 -0.16673E+00 2712 0.240E+00 0.263E-01
DAV: 2 -0.846377360980E+03 -0.28324E-02 -0.32603E-02 3084 0.305E-01 0.134E-01
DAV: 3 -0.846377202037E+03 0.15894E-03 -0.73356E-04 3111 0.582E-02 0.880E-02
DAV: 4 -0.846377263646E+03 -0.61609E-04 -0.40694E-04 3561 0.597E-02 0.115E-01
DAV: 5 -0.846377138853E+03 0.12479E-03 -0.28604E-04 3291 0.460E-02 0.233E-02
DAV: 6 -0.846377160781E+03 -0.21928E-04 -0.83251E-05 3102 0.187E-02 0.172E-02
DAV: 7 -0.846377161721E+03 -0.93968E-06 -0.20299E-05 2400 0.935E-03
38 F= -.84637716E+03 E0= -.84639048E+03 d E =-.157687E-01
curvature: -1.62 expect dE=-0.641E-01 dE for cont linesearch -0.147E-05
trial: gam= 0.81152 g(F)= 0.396E-01 g(S)= 0.000E+00 ort =-0.462E-03 (trialstep = 0.316E+00)
search vector abs. value= 0.194E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846380324806E+03 -0.31640E-02 -0.36896E+00 2712 0.357E+00 0.407E-01
DAV: 2 -0.846386745092E+03 -0.64203E-02 -0.73587E-02 3075 0.459E-01 0.211E-01
DAV: 3 -0.846386350737E+03 0.39435E-03 -0.15752E-03 3165 0.961E-02 0.165E-01
DAV: 4 -0.846386256524E+03 0.94213E-04 -0.67514E-04 3669 0.826E-02 0.143E-01
DAV: 5 -0.846386084519E+03 0.17200E-03 -0.86332E-04 3093 0.725E-02 0.287E-02
DAV: 6 -0.846386113413E+03 -0.28893E-04 -0.22762E-04 3084 0.294E-02 0.244E-02
DAV: 7 -0.846386114131E+03 -0.71816E-06 -0.31118E-05 2832 0.112E-02
39 F= -.84638611E+03 E0= -.84639928E+03 d E =-.895241E-02
trial-energy change: -0.008952 1 .order -0.008988 -0.012407 -0.005569
step: 0.5736(harm= 0.5736) dis= 0.01427 next Energy= -846.388418 (dE=-0.113E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846384499663E+03 0.16137E-02 -0.24502E+00 2712 0.291E+00 0.338E-01
DAV: 2 -0.846388807704E+03 -0.43080E-02 -0.49213E-02 3075 0.376E-01 0.175E-01
DAV: 3 -0.846388561627E+03 0.24608E-03 -0.10807E-03 3183 0.823E-02 0.141E-01
DAV: 4 -0.846388454161E+03 0.10747E-03 -0.43247E-04 3579 0.673E-02 0.109E-01
DAV: 5 -0.846388366182E+03 0.87979E-04 -0.59158E-04 3093 0.593E-02 0.230E-02
DAV: 6 -0.846388383883E+03 -0.17702E-04 -0.15118E-04 3012 0.241E-02 0.199E-02
DAV: 7 -0.846388385703E+03 -0.18191E-05 -0.19794E-05 2319 0.928E-03
40 F= -.84638839E+03 E0= -.84640140E+03 d E =-.112240E-01
curvature: -1.42 expect dE=-0.481E-01 dE for cont linesearch -0.170E-06
trial: gam= 0.85338 g(F)= 0.339E-01 g(S)= 0.000E+00 ort = 0.152E-03 (trialstep = 0.368E+00)
search vector abs. value= 0.175E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846390205306E+03 -0.18214E-02 -0.41722E+00 2712 0.384E+00 0.452E-01
DAV: 2 -0.846397744265E+03 -0.75390E-02 -0.85175E-02 3093 0.499E-01 0.258E-01
DAV: 3 -0.846397458377E+03 0.28589E-03 -0.25251E-03 3471 0.143E-01 0.246E-01
DAV: 4 -0.846396921720E+03 0.53666E-03 -0.79114E-04 3498 0.902E-02 0.118E-01
DAV: 5 -0.846396877488E+03 0.44232E-04 -0.11499E-03 3048 0.811E-02 0.297E-02
DAV: 6 -0.846396898999E+03 -0.21511E-04 -0.25301E-04 3111 0.316E-02 0.264E-02
DAV: 7 -0.846396899549E+03 -0.55055E-06 -0.45998E-05 2985 0.151E-02
41 F= -.84639690E+03 E0= -.84640998E+03 d E =-.851385E-02
trial-energy change: -0.008514 1 .order -0.008503 -0.012527 -0.004478
step: 0.5722(harm= 0.5722) dis= 0.01141 next Energy= -846.398134 (dE=-0.975E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846395993650E+03 0.90535E-03 -0.12935E+00 2712 0.214E+00 0.254E-01
DAV: 2 -0.846398344292E+03 -0.23506E-02 -0.26398E-02 3093 0.278E-01 0.147E-01
DAV: 3 -0.846398271287E+03 0.73006E-04 -0.84025E-04 3552 0.829E-02 0.145E-01
DAV: 4 -0.846398071365E+03 0.19992E-03 -0.28027E-04 3489 0.516E-02 0.635E-02
DAV: 5 -0.846398069053E+03 0.23121E-05 -0.36361E-04 3030 0.463E-02 0.166E-02
DAV: 6 -0.846398077534E+03 -0.84815E-05 -0.83209E-05 3120 0.188E-02
42 F= -.84639808E+03 E0= -.84641116E+03 d E =-.969183E-02
curvature: -1.47 expect dE=-0.442E-01 dE for cont linesearch -0.732E-06
trial: gam= 0.89650 g(F)= 0.300E-01 g(S)= 0.000E+00 ort =-0.295E-03 (trialstep = 0.409E+00)
search vector abs. value= 0.170E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846397782964E+03 0.28609E-03 -0.53520E+00 2712 0.431E+00 0.479E-01
DAV: 2 -0.846407169792E+03 -0.93868E-02 -0.10671E-01 3066 0.552E-01 0.272E-01
DAV: 3 -0.846406733016E+03 0.43678E-03 -0.26803E-03 3363 0.146E-01 0.266E-01
DAV: 4 -0.846406134002E+03 0.59901E-03 -0.99426E-04 3525 0.961E-02 0.135E-01
DAV: 5 -0.846406097043E+03 0.36959E-04 -0.13481E-03 3084 0.893E-02 0.314E-02
DAV: 6 -0.846406129513E+03 -0.32470E-04 -0.34628E-04 3102 0.362E-02 0.294E-02
DAV: 7 -0.846406128907E+03 0.60584E-06 -0.50002E-05 3057 0.155E-02
43 F= -.84640613E+03 E0= -.84641973E+03 d E =-.805137E-02
trial-energy change: -0.008051 1 .order -0.008231 -0.012156 -0.004307
step: 0.7021(harm= 0.6327) dis= 0.02251 next Energy= -846.407610 (dE=-0.953E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846402794722E+03 0.33348E-02 -0.27658E+00 2712 0.309E+00 0.346E-01
DAV: 2 -0.846407684510E+03 -0.48898E-02 -0.55309E-02 3057 0.398E-01 0.205E-01
DAV: 3 -0.846407490631E+03 0.19388E-03 -0.16120E-03 3534 0.113E-01 0.216E-01
DAV: 4 -0.846407057737E+03 0.43289E-03 -0.60235E-04 3543 0.724E-02 0.936E-02
DAV: 5 -0.846407063753E+03 -0.60165E-05 -0.76849E-04 3075 0.667E-02 0.235E-02
DAV: 6 -0.846407081465E+03 -0.17712E-04 -0.19045E-04 3093 0.275E-02 0.216E-02
DAV: 7 -0.846407083401E+03 -0.19359E-05 -0.27682E-05 2760 0.119E-02
44 F= -.84640708E+03 E0= -.84642107E+03 d E =-.900587E-02
curvature: -1.64 expect dE=-0.637E-01 dE for cont linesearch -0.901E-04
trial: gam= 1.36527 g(F)= 0.389E-01 g(S)= 0.000E+00 ort =-0.306E-02 (trialstep = 0.229E+00)
search vector abs. value= 0.348E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846408765564E+03 -0.16841E-02 -0.30823E+00 2712 0.326E+00 0.327E-01
DAV: 2 -0.846413893622E+03 -0.51281E-02 -0.58823E-02 3057 0.408E-01 0.180E-01
DAV: 3 -0.846413600607E+03 0.29301E-03 -0.11617E-03 3165 0.734E-02 0.127E-01
DAV: 4 -0.846413709762E+03 -0.10915E-03 -0.66624E-04 3813 0.761E-02 0.158E-01
DAV: 5 -0.846413482497E+03 0.22726E-03 -0.66834E-04 3183 0.671E-02 0.292E-02
DAV: 6 -0.846413529936E+03 -0.47439E-04 -0.18088E-04 3048 0.265E-02 0.245E-02
DAV: 7 -0.846413533542E+03 -0.36056E-05 -0.30566E-05 2787 0.111E-02
45 F= -.84641353E+03 E0= -.84642760E+03 d E =-.645014E-02
trial-energy change: -0.006450 1 .order -0.006487 -0.007936 -0.005038
step: 0.6261(harm= 0.6261) dis= 0.02180 next Energy= -846.417947 (dE=-0.109E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846403436610E+03 0.10093E-01 -0.93131E+00 2712 0.567E+00 0.567E-01
DAV: 2 -0.846418991697E+03 -0.15555E-01 -0.17800E-01 3057 0.711E-01 0.315E-01
DAV: 3 -0.846418163351E+03 0.82835E-03 -0.35843E-03 3156 0.131E-01 0.231E-01
DAV: 4 -0.846418329051E+03 -0.16570E-03 -0.17836E-03 3894 0.129E-01 0.258E-01
DAV: 5 -0.846417732070E+03 0.59698E-03 -0.20547E-03 3147 0.117E-01 0.504E-02
DAV: 6 -0.846417845315E+03 -0.11325E-03 -0.56332E-04 3048 0.468E-02 0.427E-02
DAV: 7 -0.846417851909E+03 -0.65934E-05 -0.93150E-05 3066 0.194E-02
46 F= -.84641785E+03 E0= -.84643200E+03 d E =-.107685E-01
curvature: -3.14 expect dE=-0.100E+00 dE for cont linesearch -0.892E-06
trial: gam= 0.63737 g(F)= 0.319E-01 g(S)= 0.000E+00 ort =-0.314E-03 (trialstep = 0.308E+00)
search vector abs. value= 0.173E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846421071277E+03 -0.32260E-02 -0.24809E+00 2712 0.295E+00 0.354E-01
DAV: 2 -0.846425511488E+03 -0.44402E-02 -0.49901E-02 3084 0.382E-01 0.218E-01
DAV: 3 -0.846425419278E+03 0.92210E-04 -0.17287E-03 3678 0.119E-01 0.219E-01
DAV: 4 -0.846424912214E+03 0.50706E-03 -0.68274E-04 3615 0.752E-02 0.905E-02
DAV: 5 -0.846424925659E+03 -0.13444E-04 -0.73892E-04 3048 0.611E-02 0.257E-02
DAV: 6 -0.846424944825E+03 -0.19166E-04 -0.15943E-04 3066 0.250E-02 0.203E-02
DAV: 7 -0.846424953015E+03 -0.81901E-05 -0.22480E-05 2454 0.106E-02
47 F= -.84642495E+03 E0= -.84643877E+03 d E =-.710111E-02
trial-energy change: -0.007101 1 .order -0.007117 -0.009784 -0.004451
step: 0.5654(harm= 0.5654) dis= 0.01554 next Energy= -846.426827 (dE=-0.897E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846424112349E+03 0.83248E-03 -0.17276E+00 2712 0.246E+00 0.295E-01
DAV: 2 -0.846427165371E+03 -0.30530E-02 -0.34535E-02 3084 0.318E-01 0.178E-01
DAV: 3 -0.846427073639E+03 0.91732E-04 -0.11445E-03 3597 0.969E-02 0.174E-01
DAV: 4 -0.846426753008E+03 0.32063E-03 -0.44254E-04 3561 0.614E-02 0.755E-02
DAV: 5 -0.846426750649E+03 0.23593E-05 -0.49351E-04 3048 0.524E-02 0.211E-02
DAV: 6 -0.846426764761E+03 -0.14113E-04 -0.12136E-04 3057 0.228E-02 0.174E-02
DAV: 7 -0.846426770448E+03 -0.56868E-05 -0.15951E-05 2220 0.101E-02
48 F= -.84642677E+03 E0= -.84644015E+03 d E =-.891854E-02
curvature: -1.54 expect dE=-0.455E-01 dE for cont linesearch -0.296E-06
trial: gam= 0.93661 g(F)= 0.295E-01 g(S)= 0.000E+00 ort =-0.182E-03 (trialstep = 0.344E+00)
search vector abs. value= 0.181E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846428757859E+03 -0.19931E-02 -0.34907E+00 2712 0.348E+00 0.420E-01
DAV: 2 -0.846434927765E+03 -0.61699E-02 -0.69278E-02 3075 0.460E-01 0.290E-01
DAV: 3 -0.846434604925E+03 0.32284E-03 -0.28997E-03 3633 0.150E-01 0.254E-01
DAV: 4 -0.846433863584E+03 0.74134E-03 -0.87289E-04 3552 0.940E-02 0.106E-01
DAV: 5 -0.846433877376E+03 -0.13792E-04 -0.11422E-03 3057 0.747E-02 0.395E-02
DAV: 6 -0.846433892557E+03 -0.15181E-04 -0.24642E-04 3084 0.319E-02 0.239E-02
DAV: 7 -0.846433902034E+03 -0.94766E-05 -0.42974E-05 3012 0.148E-02
49 F= -.84643390E+03 E0= -.84644755E+03 d E =-.713159E-02
trial-energy change: -0.007132 1 .order -0.007196 -0.010092 -0.004301
step: 0.6352(harm= 0.5992) dis= 0.02039 next Energy= -846.435685 (dE=-0.891E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846431754458E+03 0.21381E-02 -0.25071E+00 2712 0.294E+00 0.357E-01
DAV: 2 -0.846436162531E+03 -0.44081E-02 -0.49564E-02 3075 0.390E-01 0.250E-01
DAV: 3 -0.846435934571E+03 0.22796E-03 -0.22128E-03 3660 0.129E-01 0.223E-01
DAV: 4 -0.846435364630E+03 0.56994E-03 -0.66684E-04 3561 0.820E-02 0.918E-02
DAV: 5 -0.846435367935E+03 -0.33051E-05 -0.83471E-04 3075 0.656E-02 0.323E-02
DAV: 6 -0.846435382484E+03 -0.14549E-04 -0.19343E-04 3075 0.285E-02 0.212E-02
DAV: 7 -0.846435390811E+03 -0.83272E-05 -0.31710E-05 2814 0.129E-02
50 F= -.84643539E+03 E0= -.84644931E+03 d E =-.862036E-02
curvature: -1.81 expect dE=-0.523E-01 dE for cont linesearch -0.263E-04
trial: gam= 1.02379 g(F)= 0.289E-01 g(S)= 0.000E+00 ort =-0.162E-02 (trialstep = 0.338E+00)
search vector abs. value= 0.215E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846437445902E+03 -0.20634E-02 -0.32823E+00 2712 0.337E+00 0.346E-01
DAV: 2 -0.846442999070E+03 -0.55532E-02 -0.63635E-02 3075 0.426E-01 0.195E-01
DAV: 3 -0.846442740613E+03 0.25846E-03 -0.14376E-03 3156 0.773E-02 0.133E-01
DAV: 4 -0.846442914618E+03 -0.17400E-03 -0.78133E-04 3768 0.808E-02 0.181E-01
DAV: 5 -0.846442617722E+03 0.29690E-03 -0.67509E-04 3381 0.703E-02 0.368E-02
DAV: 6 -0.846442674000E+03 -0.56277E-04 -0.18117E-04 3003 0.273E-02 0.263E-02
DAV: 7 -0.846442678776E+03 -0.47763E-05 -0.44755E-05 2994 0.131E-02
51 F= -.84644268E+03 E0= -.84645669E+03 d E =-.728796E-02
trial-energy change: -0.007288 1 .order -0.007330 -0.009205 -0.005455
step: 0.9431(harm= 0.8299) dis= 0.03765 next Energy= -846.447320 (dE=-0.119E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846429037345E+03 0.13637E-01 -0.10515E+01 2712 0.603E+00 0.618E-01
DAV: 2 -0.846446876436E+03 -0.17839E-01 -0.20456E-01 3084 0.760E-01 0.345E-01
DAV: 3 -0.846446005255E+03 0.87118E-03 -0.45468E-03 3129 0.133E-01 0.222E-01
DAV: 4 -0.846446368551E+03 -0.36330E-03 -0.29968E-03 3210 0.148E-01 0.264E-01
DAV: 5 -0.846445757623E+03 0.61093E-03 -0.14574E-03 3516 0.104E-01 0.843E-02
DAV: 6 -0.846445832646E+03 -0.75023E-04 -0.36195E-04 2976 0.428E-02 0.456E-02
DAV: 7 -0.846445842136E+03 -0.94905E-05 -0.17502E-04 3021 0.264E-02 0.235E-02
DAV: 8 -0.846445862371E+03 -0.20235E-04 -0.14933E-05 2229 0.108E-02 0.116E-02
DAV: 9 -0.846445889193E+03 -0.26822E-04 -0.73247E-06 1977 0.108E-02 0.431E-03
DAV: 10 -0.846445909002E+03 -0.19810E-04 -0.69242E-06 1977 0.896E-03 0.308E-03
DAV: 11 -0.846445922306E+03 -0.13303E-04 -0.29651E-06 1968 0.560E-03 0.250E-03
DAV: 12 -0.846445931698E+03 -0.93918E-05 -0.12626E-06 1968 0.402E-03
52 F= -.84644593E+03 E0= -.84646022E+03 d E =-.105409E-01
curvature: -3.11 expect dE=-0.160E+00 dE for cont linesearch -0.472E-03
ZBRENT: interpolating
opt : 0.7848 next Energy= -846.446385 (dE=-0.110E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846445240463E+03 0.68184E-03 -0.72007E-01 2724 0.158E+00 0.162E-01
DAV: 2 -0.846446465716E+03 -0.12253E-02 -0.13988E-02 3093 0.199E-01 0.909E-02
DAV: 3 -0.846446406992E+03 0.58724E-04 -0.31561E-04 3120 0.352E-02 0.583E-02
DAV: 4 -0.846446432322E+03 -0.25330E-04 -0.20686E-04 3192 0.384E-02 0.644E-02
DAV: 5 -0.846446395632E+03 0.36689E-04 -0.93125E-05 3327 0.267E-02 0.215E-02
DAV: 6 -0.846446399348E+03 -0.37160E-05 -0.23183E-05 2517 0.111E-02
53 F= -.84644640E+03 E0= -.84646068E+03 d E =-.110085E-01
curvature: -2.98 expect dE=-0.107E+00 dE for cont linesearch -0.972E-06
trial: gam= 1.10272 g(F)= 0.360E-01 g(S)= 0.000E+00 ort = 0.265E-03 (trialstep = 0.308E+00)
search vector abs. value= 0.298E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846448620700E+03 -0.22251E-02 -0.37986E+00 2712 0.359E+00 0.389E-01
DAV: 2 -0.846455178046E+03 -0.65573E-02 -0.73043E-02 3075 0.453E-01 0.234E-01
DAV: 3 -0.846454958283E+03 0.21976E-03 -0.17866E-03 3417 0.106E-01 0.214E-01
DAV: 4 -0.846454676079E+03 0.28220E-03 -0.78437E-04 3678 0.849E-02 0.142E-01
DAV: 5 -0.846454607767E+03 0.68312E-04 -0.10422E-03 3057 0.749E-02 0.301E-02
DAV: 6 -0.846454628640E+03 -0.20873E-04 -0.24021E-04 3048 0.295E-02 0.246E-02
DAV: 7 -0.846454630421E+03 -0.17812E-05 -0.34621E-05 2823 0.120E-02
54 F= -.84645463E+03 E0= -.84646867E+03 d E =-.823107E-02
trial-energy change: -0.008231 1 .order -0.008341 -0.011194 -0.005488
step: 0.7127(harm= 0.6049) dis= 0.03357 next Energy= -846.457981 (dE=-0.116E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846446604580E+03 0.80241E-02 -0.65292E+00 2712 0.471E+00 0.519E-01
DAV: 2 -0.846458012771E+03 -0.11408E-01 -0.12652E-01 3075 0.596E-01 0.315E-01
DAV: 3 -0.846457608979E+03 0.40379E-03 -0.31767E-03 3435 0.146E-01 0.284E-01
DAV: 4 -0.846457077125E+03 0.53185E-03 -0.12957E-03 3660 0.113E-01 0.177E-01
DAV: 5 -0.846457012068E+03 0.65057E-04 -0.18459E-03 3057 0.999E-02 0.404E-02
DAV: 6 -0.846457047464E+03 -0.35396E-04 -0.42591E-04 3003 0.397E-02 0.336E-02
DAV: 7 -0.846457054689E+03 -0.72247E-05 -0.63864E-05 3057 0.162E-02
55 F= -.84645705E+03 E0= -.84647056E+03 d E =-.106553E-01
curvature: -2.16 expect dE=-0.112E+00 dE for cont linesearch -0.201E-03
trial: gam= 1.60728 g(F)= 0.520E-01 g(S)= 0.000E+00 ort =-0.527E-02 (trialstep = 0.144E+00)
search vector abs. value= 0.806E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846458984581E+03 -0.19371E-02 -0.22523E+00 2712 0.277E+00 0.300E-01
DAV: 2 -0.846462853330E+03 -0.38687E-02 -0.42998E-02 3066 0.349E-01 0.173E-01
DAV: 3 -0.846462731026E+03 0.12230E-03 -0.10053E-03 3309 0.825E-02 0.154E-01
DAV: 4 -0.846462589032E+03 0.14199E-03 -0.38878E-04 3588 0.612E-02 0.994E-02
DAV: 5 -0.846462571372E+03 0.17660E-04 -0.54269E-04 3057 0.578E-02 0.214E-02
DAV: 6 -0.846462592131E+03 -0.20759E-04 -0.13441E-04 3084 0.224E-02 0.195E-02
DAV: 7 -0.846462597857E+03 -0.57260E-05 -0.19980E-05 2382 0.965E-03
56 F= -.84646260E+03 E0= -.84647628E+03 d E =-.554317E-02
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.005543 1 .order -0.005549 -0.006276 -0.004822
step: 0.5764(harm= 0.6220) dis= 0.04788 next Energy= -846.470599 (dE=-0.135E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846438017837E+03 0.24574E-01 -0.20232E+01 2712 0.833E+00 0.893E-01
DAV: 2 -0.846472868916E+03 -0.34851E-01 -0.38648E-01 3075 0.105E+00 0.534E-01
DAV: 3 -0.846471282121E+03 0.15868E-02 -0.91248E-03 3327 0.261E-01 0.452E-01
DAV: 4 -0.846469977891E+03 0.13042E-02 -0.33317E-03 3534 0.182E-01 0.286E-01
DAV: 5 -0.846469680276E+03 0.29762E-03 -0.48721E-03 3057 0.177E-01 0.653E-02
DAV: 6 -0.846469799903E+03 -0.11963E-03 -0.12322E-03 3066 0.693E-02 0.605E-02
DAV: 7 -0.846469798871E+03 0.10320E-05 -0.21471E-04 3084 0.309E-02 0.335E-02
DAV: 8 -0.846469826988E+03 -0.28116E-04 -0.27777E-05 2625 0.176E-02 0.164E-02
DAV: 9 -0.846469870462E+03 -0.43474E-04 -0.24317E-05 2598 0.215E-02 0.705E-03
DAV: 10 -0.846469908124E+03 -0.37662E-04 -0.19567E-05 2409 0.178E-02 0.523E-03
DAV: 11 -0.846469923797E+03 -0.15673E-04 -0.85499E-06 2022 0.802E-03 0.512E-03
DAV: 12 -0.846469932202E+03 -0.84055E-05 -0.15986E-06 1968 0.397E-03
57 F= -.84646993E+03 E0= -.84648459E+03 d E =-.128775E-01
curvature: -5.70 expect dE=-0.197E+00 dE for cont linesearch -0.139E-05
trial: gam= 0.34176 g(F)= 0.346E-01 g(S)= 0.000E+00 ort = 0.444E-03 (trialstep = 0.231E+00)
search vector abs. value= 0.129E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846474860974E+03 -0.49372E-02 -0.92146E-01 2724 0.180E+00 0.245E-01
DAV: 2 -0.846476529597E+03 -0.16686E-02 -0.19698E-02 3111 0.240E-01 0.113E-01
DAV: 3 -0.846476346782E+03 0.18281E-03 -0.42079E-04 3129 0.469E-02 0.686E-02
DAV: 4 -0.846476308864E+03 0.37918E-04 -0.34749E-04 3129 0.564E-02 0.633E-02
DAV: 5 -0.846476269039E+03 0.39825E-04 -0.15412E-04 3318 0.327E-02 0.230E-02
DAV: 6 -0.846476269997E+03 -0.95791E-06 -0.34412E-05 2949 0.160E-02
58 F= -.84647627E+03 E0= -.84649162E+03 d E =-.633779E-02
trial-energy change: -0.006338 1 .order -0.006352 -0.008022 -0.004682
step: 0.5538(harm= 0.5538) dis= 0.01852 next Energy= -846.479565 (dE=-0.963E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846476654137E+03 -0.38510E-03 -0.18120E+00 2712 0.252E+00 0.347E-01
DAV: 2 -0.846479908524E+03 -0.32544E-02 -0.38521E-02 3129 0.337E-01 0.160E-01
DAV: 3 -0.846479533264E+03 0.37526E-03 -0.84336E-04 3138 0.745E-02 0.102E-01
DAV: 4 -0.846479545820E+03 -0.12556E-04 -0.56512E-04 3660 0.888E-02 0.142E-01
DAV: 5 -0.846479254217E+03 0.29160E-03 -0.44070E-04 3507 0.733E-02 0.318E-02
DAV: 6 -0.846479241109E+03 0.13108E-04 -0.16839E-04 3084 0.453E-02 0.270E-02
DAV: 7 -0.846479198651E+03 0.42458E-04 -0.38479E-05 3030 0.310E-02 0.243E-02
DAV: 8 -0.846479216967E+03 -0.18316E-04 -0.28799E-05 2436 0.130E-02 0.261E-02
DAV: 9 -0.846479229271E+03 -0.12304E-04 -0.10050E-06 1869 0.890E-03 0.253E-02
DAV: 10 -0.846479394304E+03 -0.16503E-03 -0.13919E-04 4263 0.144E-01 0.326E-02
DAV: 11 -0.846479520016E+03 -0.12571E-03 -0.48552E-04 3777 0.842E-02 0.515E-02
DAV: 12 -0.846479540232E+03 -0.20215E-04 -0.17968E-04 3075 0.234E-02 0.660E-02
DAV: 13 -0.846479542177E+03 -0.19457E-05 -0.16039E-06 1770 0.275E-03
59 F= -.84647954E+03 E0= -.84649515E+03 d E =-.960998E-02
curvature: -1.03 expect dE=-0.305E-01 dE for cont linesearch -0.190E-07
trial: gam= 0.87317 g(F)= 0.297E-01 g(S)= 0.000E+00 ort =-0.488E-04 (trialstep = 0.295E+00)
search vector abs. value= 0.128E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846484535490E+03 -0.49953E-02 -0.14264E+00 2712 0.222E+00 0.269E-01
DAV: 2 -0.846486739242E+03 -0.22038E-02 -0.27098E-02 3147 0.289E-01 0.145E-01
DAV: 3 -0.846486591982E+03 0.14726E-03 -0.92166E-04 3264 0.854E-02 0.125E-01
DAV: 4 -0.846486478479E+03 0.11350E-03 -0.36831E-04 3768 0.647E-02 0.927E-02
DAV: 5 -0.846486306486E+03 0.17199E-03 -0.16895E-04 3102 0.773E-02 0.283E-02
DAV: 6 -0.846486221545E+03 0.84941E-04 -0.16364E-04 3273 0.639E-02 0.293E-02
DAV: 7 -0.846486299041E+03 -0.77496E-04 -0.85498E-05 3039 0.387E-02 0.285E-02
DAV: 8 -0.846486349649E+03 -0.50608E-04 -0.16145E-05 2616 0.372E-02 0.261E-02
DAV: 9 -0.846486506423E+03 -0.15677E-03 -0.56724E-05 4407 0.145E-01 0.274E-02
DAV: 10 -0.846486661007E+03 -0.15458E-03 -0.35477E-04 4119 0.133E-01 0.365E-02
DAV: 11 -0.846486723400E+03 -0.62393E-04 -0.45566E-04 3093 0.392E-02 0.562E-02
DAV: 12 -0.846486728338E+03 -0.49387E-05 -0.83092E-06 2004 0.599E-03
60 F= -.84648673E+03 E0= -.84650173E+03 d E =-.718616E-02
trial-energy change: -0.007186 1 .order -0.007092 -0.008766 -0.005418
step: 0.6447(harm= 0.7730) dis= 0.02071 next Energy= -846.490091 (dE=-0.105E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846487921596E+03 -0.11982E-02 -0.19985E+00 2712 0.262E+00 0.317E-01
DAV: 2 -0.846491090123E+03 -0.31685E-02 -0.37913E-02 3138 0.340E-01 0.171E-01
DAV: 3 -0.846490920367E+03 0.16976E-03 -0.12267E-03 3282 0.974E-02 0.150E-01
DAV: 4 -0.846490750186E+03 0.17018E-03 -0.46181E-04 3732 0.724E-02 0.103E-01
DAV: 5 -0.846490602956E+03 0.14723E-03 -0.30140E-04 3057 0.758E-02 0.270E-02
DAV: 6 -0.846490572185E+03 0.30771E-04 -0.18490E-04 3165 0.570E-02 0.243E-02
DAV: 7 -0.846490551191E+03 0.20995E-04 -0.11893E-04 3120 0.339E-02 0.200E-02
DAV: 8 -0.846490532725E+03 0.18465E-04 -0.83160E-06 2139 0.159E-02 0.193E-02
DAV: 9 -0.846490582017E+03 -0.49292E-04 0.67409E-06 1977 0.382E-02 0.226E-02
DAV: 10 -0.846490621328E+03 -0.39311E-04 -0.14035E-05 2499 0.376E-02 0.225E-02
DAV: 11 -0.846490719736E+03 -0.98408E-04 -0.14543E-05 3678 0.115E-01 0.176E-02
DAV: 12 -0.846490974761E+03 -0.25503E-03 -0.23975E-04 4497 0.238E-01 0.282E-02
DAV: 13 -0.846490738962E+03 0.23580E-03 -0.37454E-04 3984 0.239E-01 0.434E-02
DAV: 14 -0.846490645771E+03 0.93191E-04 -0.23855E-04 4002 0.855E-02 0.354E-02
DAV: 15 -0.846490584020E+03 0.61750E-04 -0.53323E-05 3588 0.568E-02 0.364E-02
DAV: 16 -0.846490593476E+03 -0.94554E-05 -0.69429E-05 2994 0.154E-02
61 F= -.84649059E+03 E0= -.84650692E+03 d E =-.110513E-01
curvature: -1.55 expect dE=-0.449E-01 dE for cont linesearch -0.355E-03
trial: gam= 0.77315 g(F)= 0.290E-01 g(S)= 0.000E+00 ort = 0.542E-02 (trialstep = 0.365E+00)
search vector abs. value= 0.114E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846496652136E+03 -0.60681E-02 -0.20249E+00 2712 0.267E+00 0.335E-01
DAV: 2 -0.846500196193E+03 -0.35441E-02 -0.41131E-02 3138 0.354E-01 0.174E-01
DAV: 3 -0.846499976347E+03 0.21985E-03 -0.11425E-03 3354 0.103E-01 0.162E-01
DAV: 4 -0.846499715139E+03 0.26121E-03 -0.48381E-04 3750 0.776E-02 0.986E-02
DAV: 5 -0.846499408909E+03 0.30623E-03 -0.28297E-04 3075 0.116E-01 0.412E-02
DAV: 6 -0.846499315651E+03 0.93257E-04 -0.40709E-04 3129 0.569E-02 0.450E-02
DAV: 7 -0.846499473684E+03 -0.15803E-03 -0.50936E-05 3138 0.489E-02 0.440E-02
DAV: 8 -0.846499692015E+03 -0.21833E-03 -0.25215E-05 3750 0.112E-01 0.460E-02
DAV: 9 -0.846499818505E+03 -0.12649E-03 -0.24132E-04 3831 0.103E-01 0.423E-02
DAV: 10 -0.846499888284E+03 -0.69779E-04 -0.26528E-04 3201 0.570E-02 0.394E-02
DAV: 11 -0.846499907979E+03 -0.19694E-04 -0.63210E-05 3021 0.197E-02 0.391E-02
DAV: 12 -0.846499916809E+03 -0.88302E-05 -0.12010E-06 1887 0.105E-02
62 F= -.84649992E+03 E0= -.84651548E+03 d E =-.932333E-02
trial-energy change: -0.009323 1 .order -0.009143 -0.012128 -0.006159
step: 0.6501(harm= 0.7418) dis= 0.01859 next Energy= -846.502406 (dE=-0.118E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846500859013E+03 -0.95103E-03 -0.12355E+00 2796 0.211E+00 0.282E-01
DAV: 2 -0.846503543441E+03 -0.26844E-02 -0.31813E-02 3129 0.312E-01 0.144E-01
DAV: 3 -0.846503314964E+03 0.22848E-03 -0.68525E-04 3192 0.814E-02 0.111E-01
DAV: 4 -0.846503254036E+03 0.60928E-04 -0.39141E-04 3732 0.653E-02 0.959E-02
DAV: 5 -0.846503114023E+03 0.14001E-03 -0.29759E-04 3147 0.841E-02 0.207E-02
DAV: 6 -0.846503122521E+03 -0.84981E-05 -0.20257E-04 3120 0.411E-02 0.208E-02
DAV: 7 -0.846503110525E+03 0.11996E-04 -0.27823E-05 2616 0.243E-02 0.115E-02
DAV: 8 -0.846503096940E+03 0.13586E-04 -0.88737E-08 1977 0.298E-02 0.807E-03
DAV: 9 -0.846503075857E+03 0.21082E-04 -0.10205E-05 2310 0.417E-02 0.700E-03
DAV: 10 -0.846503067107E+03 0.87505E-05 -0.47830E-05 2778 0.266E-02
63 F= -.84650307E+03 E0= -.84651833E+03 d E =-.124736E-01
curvature: -1.20 expect dE=-0.265E-01 dE for cont linesearch -0.216E-03
ZBRENT: extrapolating
opt : 0.7547 next Energy= -846.503304 (dE=-0.127E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846503031048E+03 0.44809E-04 -0.16649E-01 2724 0.764E-01 0.943E-02
DAV: 2 -0.846503318751E+03 -0.28770E-03 -0.34051E-03 3138 0.103E-01 0.488E-02
DAV: 3 -0.846503290109E+03 0.28642E-04 -0.84646E-05 3273 0.322E-02 0.429E-02
DAV: 4 -0.846503270058E+03 0.20051E-04 -0.44234E-05 2967 0.244E-02 0.289E-02
DAV: 5 -0.846503233334E+03 0.36725E-04 -0.17895E-05 2751 0.426E-02 0.977E-03
DAV: 6 -0.846503222274E+03 0.11059E-04 -0.44781E-05 3012 0.235E-02 0.104E-02
DAV: 7 -0.846503219983E+03 0.22918E-05 -0.14422E-05 1959 0.885E-03
64 F= -.84650322E+03 E0= -.84651917E+03 d E =-.126265E-01
curvature: -1.32 expect dE=-0.411E-01 dE for cont linesearch -0.195E-07
trial: gam= 1.33934 g(F)= 0.312E-01 g(S)= 0.000E+00 ort =-0.411E-04 (trialstep = 0.214E+00)
search vector abs. value= 0.236E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846506942526E+03 -0.37203E-02 -0.13369E+00 2712 0.216E+00 0.231E-01
DAV: 2 -0.846509192808E+03 -0.22503E-02 -0.25373E-02 3120 0.273E-01 0.136E-01
DAV: 3 -0.846509089502E+03 0.10331E-03 -0.66195E-04 3399 0.776E-02 0.125E-01
DAV: 4 -0.846508930449E+03 0.15905E-03 -0.22113E-04 3642 0.569E-02 0.767E-02
DAV: 5 -0.846508692205E+03 0.23824E-03 -0.23483E-04 3102 0.108E-01 0.361E-02
DAV: 6 -0.846508672729E+03 0.19476E-04 -0.33764E-04 3129 0.376E-02 0.364E-02
DAV: 7 -0.846508675834E+03 -0.31048E-05 -0.15653E-05 2058 0.751E-03
65 F= -.84650868E+03 E0= -.84652667E+03 d E =-.545585E-02
trial-energy change: -0.005456 1 .order -0.005802 -0.006682 -0.004922
step: 0.8136(harm= 0.8136) dis= 0.03270 next Energy= -846.515902 (dE=-0.127E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846499543348E+03 0.91294E-02 -0.10438E+01 2712 0.604E+00 0.654E-01
DAV: 2 -0.846517160482E+03 -0.17617E-01 -0.19911E-01 3111 0.774E-01 0.401E-01
DAV: 3 -0.846516085999E+03 0.10745E-02 -0.57777E-03 3642 0.253E-01 0.416E-01
DAV: 4 -0.846513385155E+03 0.27008E-02 -0.20524E-03 3669 0.194E-01 0.266E-01
DAV: 5 -0.846507886504E+03 0.54987E-02 0.56626E-05 4056 0.286E-01 0.369E-01
DAV: 6 -0.846513563820E+03 -0.56773E-02 -0.84268E-04 3768 0.362E-01 0.134E-01
DAV: 7 -0.846515202851E+03 -0.16390E-02 -0.32567E-03 3147 0.169E-01 0.122E-01
DAV: 8 -0.846515754671E+03 -0.55182E-03 -0.66344E-04 3588 0.108E-01 0.918E-02
DAV: 9 -0.846516084791E+03 -0.33012E-03 -0.75581E-05 3516 0.872E-02 0.712E-02
DAV: 10 -0.846516407164E+03 -0.32237E-03 0.27126E-05 4290 0.145E-01 0.395E-02
DAV: 11 -0.846516543766E+03 -0.13660E-03 -0.40078E-04 3129 0.639E-02 0.383E-02
DAV: 12 -0.846516588669E+03 -0.44904E-04 -0.13363E-04 3111 0.284E-02 0.440E-02
DAV: 13 -0.846516591470E+03 -0.28008E-05 -0.65624E-06 1968 0.479E-03
66 F= -.84651659E+03 E0= -.84653208E+03 d E =-.133715E-01
curvature: -3.07 expect dE=-0.123E+00 dE for cont linesearch -0.394E-04
trial: gam= 0.96693 g(F)= 0.401E-01 g(S)= 0.000E+00 ort = 0.174E-02 (trialstep = 0.298E+00)
search vector abs. value= 0.264E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846522365963E+03 -0.57773E-02 -0.24870E+00 2712 0.296E+00 0.347E-01
DAV: 2 -0.846526509865E+03 -0.41439E-02 -0.48405E-02 3120 0.397E-01 0.244E-01
DAV: 3 -0.846526145469E+03 0.36440E-03 -0.21041E-03 3732 0.154E-01 0.228E-01
DAV: 4 -0.846525451752E+03 0.69372E-03 -0.71391E-04 3471 0.109E-01 0.109E-01
DAV: 5 -0.846524136675E+03 0.13151E-02 -0.21313E-04 3687 0.216E-01 0.117E-01
DAV: 6 -0.846524856398E+03 -0.71972E-03 -0.42199E-04 3075 0.101E-01 0.765E-02
DAV: 7 -0.846525160377E+03 -0.30398E-03 -0.32829E-04 3345 0.683E-02 0.702E-02
DAV: 8 -0.846525759132E+03 -0.59876E-03 -0.12706E-04 4389 0.157E-01 0.598E-02
DAV: 9 -0.846526141519E+03 -0.38239E-03 -0.61503E-04 3813 0.124E-01 0.736E-02
DAV: 10 -0.846526244952E+03 -0.10343E-03 -0.41401E-04 3120 0.461E-02 0.867E-02
DAV: 11 -0.846526249649E+03 -0.46971E-05 -0.17019E-05 2220 0.762E-03
67 F= -.84652625E+03 E0= -.84654193E+03 d E =-.965818E-02
trial-energy change: -0.009658 1 .order -0.009633 -0.012479 -0.006788
step: 0.6545(harm= 0.6545) dis= 0.02839 next Energy= -846.530273 (dE=-0.137E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846524826950E+03 0.14180E-02 -0.35336E+00 2712 0.352E+00 0.424E-01
DAV: 2 -0.846530519231E+03 -0.56923E-02 -0.69078E-02 3120 0.486E-01 0.309E-01
DAV: 3 -0.846529828375E+03 0.69086E-03 -0.35525E-03 3786 0.202E-01 0.282E-01
DAV: 4 -0.846528527073E+03 0.13013E-02 -0.11620E-03 3453 0.150E-01 0.145E-01
DAV: 5 -0.846525401516E+03 0.31256E-02 -0.24185E-04 4182 0.279E-01 0.224E-01
DAV: 6 -0.846528050406E+03 -0.26489E-02 0.26980E-04 3669 0.236E-01 0.100E-01
DAV: 7 -0.846528972641E+03 -0.92223E-03 -0.12516E-03 3435 0.136E-01 0.907E-02
DAV: 8 -0.846529556395E+03 -0.58375E-03 -0.28449E-04 3993 0.126E-01 0.771E-02
DAV: 9 -0.846530031966E+03 -0.47557E-03 0.32358E-05 4317 0.141E-01 0.627E-02
DAV: 10 -0.846530432283E+03 -0.40032E-03 -0.87648E-05 3777 0.146E-01 0.567E-02
DAV: 11 -0.846530696994E+03 -0.26471E-03 -0.62053E-04 3147 0.906E-02 0.708E-02
DAV: 12 -0.846530719465E+03 -0.22471E-04 -0.21947E-04 3084 0.263E-02 0.823E-02
DAV: 13 -0.846530720241E+03 -0.77578E-06 -0.23153E-06 1851 0.382E-03
68 F= -.84653072E+03 E0= -.84654560E+03 d E =-.141288E-01
curvature: -2.06 expect dE=-0.791E-01 dE for cont linesearch -0.684E-06
trial: gam= 1.03288 g(F)= 0.383E-01 g(S)= 0.000E+00 ort = 0.296E-03 (trialstep = 0.304E+00)
search vector abs. value= 0.320E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846534948906E+03 -0.42294E-02 -0.30890E+00 2712 0.329E+00 0.398E-01
DAV: 2 -0.846539912048E+03 -0.49631E-02 -0.61402E-02 3102 0.449E-01 0.242E-01
DAV: 3 -0.846539493958E+03 0.41809E-03 -0.27479E-03 3498 0.167E-01 0.217E-01
DAV: 4 -0.846538879385E+03 0.61457E-03 -0.94910E-04 3579 0.120E-01 0.130E-01
DAV: 5 -0.846537661801E+03 0.12176E-02 -0.26606E-04 3282 0.216E-01 0.929E-02
DAV: 6 -0.846537653884E+03 0.79166E-05 -0.10813E-03 3120 0.572E-02 0.880E-02
DAV: 7 -0.846537708694E+03 -0.54810E-04 -0.26517E-05 2373 0.117E-02 0.880E-02
DAV: 8 -0.846538523774E+03 -0.81508E-03 -0.84211E-05 3696 0.111E-01 0.115E-01
DAV: 9 -0.846539956187E+03 -0.14324E-02 0.30039E-04 3948 0.270E-01 0.210E-01
DAV: 10 -0.846540997706E+03 -0.10415E-02 -0.55277E-04 3930 0.256E-01 0.268E-01
DAV: 11 -0.846540041157E+03 0.95655E-03 -0.61307E-04 3363 0.281E-01 0.210E-01
DAV: 12 -0.846539993933E+03 0.47224E-04 -0.33112E-04 3237 0.343E-02 0.212E-01
DAV: 13 -0.846539863593E+03 0.13034E-03 -0.10840E-06 2121 0.343E-02 0.209E-01
DAV: 14 -0.846539397409E+03 0.46618E-03 0.25870E-05 3255 0.112E-01 0.200E-01
DAV: 15 -0.846539993664E+03 -0.59625E-03 0.35465E-04 3660 0.210E-01 0.196E-01
DAV: 16 -0.846541564538E+03 -0.15709E-02 0.52755E-04 4560 0.606E-01 0.176E-01
DAV: 17 -0.846542372198E+03 -0.80766E-03 -0.39536E-03 3138 0.126E-01 0.171E-01
DAV: 18 -0.846542151975E+03 0.22022E-03 -0.36190E-04 3120 0.561E-02 0.152E-01
DAV: 19 -0.846542150411E+03 0.15648E-05 -0.27065E-05 2400 0.919E-03
69 F= -.84654215E+03 E0= -.84655574E+03 d E =-.114302E-01
trial-energy change: -0.011430 1 .order -0.009011 -0.011763 -0.006260
step: 0.3843(harm= 0.6506) dis= 0.01926 next Energy= -846.543016 (dE=-0.123E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846543257939E+03 -0.11060E-02 -0.21341E-01 2760 0.860E-01 0.204E-01
DAV: 2 -0.846542713306E+03 0.54463E-03 -0.52285E-03 3147 0.206E-01 0.101E-01
DAV: 3 -0.846542368624E+03 0.34468E-03 -0.13131E-03 3768 0.161E-01 0.126E-01
DAV: 4 -0.846541962123E+03 0.40650E-03 -0.62681E-04 3453 0.107E-01 0.538E-02
DAV: 5 -0.846541555932E+03 0.40619E-03 -0.58944E-05 3678 0.126E-01 0.323E-02
DAV: 6 -0.846540757731E+03 0.79820E-03 -0.77233E-06 4317 0.234E-01 0.399E-02
DAV: 7 -0.846541222185E+03 -0.46445E-03 -0.16528E-04 3099 0.130E-01 0.368E-02
DAV: 8 -0.846541239586E+03 -0.17401E-04 -0.18888E-04 3129 0.246E-02 0.375E-02
DAV: 9 -0.846541826051E+03 -0.58646E-03 0.13243E-04 3858 0.196E-01 0.335E-02
DAV: 10 -0.846545215795E+03 -0.33897E-02 -0.19693E-03 4632 0.734E-01 0.961E-02
DAV: 11 -0.846542773116E+03 0.24427E-02 -0.20022E-03 3903 0.472E-01 0.830E-02
DAV: 12 -0.846541295764E+03 0.14774E-02 -0.13472E-03 4587 0.400E-01 0.502E-02
DAV: 13 -0.846539698032E+03 0.15977E-02 -0.11149E-03 4524 0.414E-01 0.866E-02
DAV: 14 -0.846538983166E+03 0.71487E-03 -0.22959E-03 3138 0.162E-01 0.117E-01
DAV: 15 -0.846538987639E+03 -0.44734E-05 -0.62902E-04 3048 0.445E-02 0.116E-01
DAV: 16 -0.846538225003E+03 0.76264E-03 0.57013E-05 3048 0.953E-02 0.154E-01
DAV: 17 -0.846539015387E+03 -0.79038E-03 0.13631E-04 2913 0.103E-01 0.112E-01
DAV: 18 -0.846540434396E+03 -0.14190E-02 0.75564E-04 4497 0.289E-01 0.650E-02
DAV: 19 -0.846540763748E+03 -0.32935E-03 -0.84240E-04 3138 0.602E-02 0.600E-02
DAV: 20 -0.846540841899E+03 -0.78151E-04 -0.93956E-05 3183 0.267E-02 0.548E-02
DAV: 21 -0.846540853725E+03 -0.11826E-04 -0.14206E-05 2193 0.871E-03 0.524E-02
DAV: 22 -0.846540733966E+03 0.11976E-03 -0.15452E-05 2013 0.304E-02 0.538E-02
DAV: 23 -0.846540910477E+03 -0.17651E-03 -0.14052E-04 4083 0.614E-02 0.601E-02
DAV: 24 -0.846540897576E+03 0.12901E-04 -0.79034E-05 3093 0.163E-02 0.676E-02
DAV: 25 -0.846540896848E+03 0.72750E-06 -0.19193E-06 1887 0.272E-03
70 F= -.84654090E+03 E0= -.84655705E+03 d E =-.101766E-01
curvature: -1.10 expect dE=-0.237E-01 dE for cont linesearch -0.956E-03
ZBRENT: increasing intervall
opt : 0.5442 next Energy= -846.542942 (dE=-0.122E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846541462604E+03 -0.56503E-03 -0.85223E-01 2724 0.173E+00 0.216E-01
DAV: 2 -0.846542337650E+03 -0.87505E-03 -0.16235E-02 3111 0.270E-01 0.154E-01
DAV: 3 -0.846541753716E+03 0.58393E-03 -0.15962E-03 3687 0.150E-01 0.139E-01
DAV: 4 -0.846540946050E+03 0.80767E-03 -0.30305E-04 3552 0.119E-01 0.112E-01
DAV: 5 -0.846541290953E+03 -0.34490E-03 -0.40572E-04 3003 0.549E-02 0.102E-01
DAV: 6 -0.846541741718E+03 -0.45076E-03 -0.17736E-04 3903 0.924E-02 0.834E-02
DAV: 7 -0.846542808444E+03 -0.10667E-02 -0.20106E-03 3957 0.237E-01 0.119E-01
DAV: 8 -0.846543265774E+03 -0.45733E-03 -0.13373E-03 3237 0.112E-01 0.146E-01
DAV: 9 -0.846543482301E+03 -0.21653E-03 -0.46323E-05 3462 0.712E-02 0.142E-01
DAV: 10 -0.846544456973E+03 -0.97467E-03 0.11816E-04 4605 0.289E-01 0.148E-01
DAV: 11 -0.846544916491E+03 -0.45952E-03 -0.96904E-04 3138 0.868E-02 0.170E-01
DAV: 12 -0.846544241684E+03 0.67481E-03 -0.14953E-04 3489 0.143E-01 0.168E-01
DAV: 13 -0.846542701566E+03 0.15401E-02 -0.63829E-04 4659 0.356E-01 0.127E-01
DAV: 14 -0.846541959831E+03 0.74174E-03 -0.19209E-03 3840 0.209E-01 0.120E-01
DAV: 15 -0.846542312172E+03 -0.35234E-03 -0.98558E-04 3042 0.736E-02 0.887E-02
DAV: 16 -0.846542447022E+03 -0.13485E-03 -0.39055E-05 2985 0.379E-02 0.877E-02
DAV: 17 -0.846542612506E+03 -0.16548E-03 -0.30862E-05 3159 0.475E-02 0.871E-02
DAV: 18 -0.846543198321E+03 -0.58581E-03 -0.13721E-04 4605 0.173E-01 0.101E-01
DAV: 19 -0.846543960746E+03 -0.76243E-03 -0.54997E-04 4569 0.211E-01 0.124E-01
DAV: 20 -0.846544391851E+03 -0.43111E-03 -0.94655E-04 3291 0.111E-01 0.149E-01
DAV: 21 -0.846544908035E+03 -0.51618E-03 -0.12270E-04 4263 0.120E-01 0.165E-01
DAV: 22 -0.846545087957E+03 -0.17992E-03 -0.41463E-04 3138 0.483E-02 0.185E-01
DAV: 23 -0.846545063059E+03 0.24898E-04 -0.33632E-05 2463 0.120E-02 0.190E-01
DAV: 24 -0.846545237868E+03 -0.17481E-03 0.80505E-07 2031 0.340E-02 0.193E-01
DAV: 25 -0.846545025570E+03 0.21230E-03 0.96888E-07 2040 0.369E-02 0.187E-01
DAV: 26 -0.846544027228E+03 0.99834E-03 -0.29272E-04 4254 0.187E-01 0.147E-01
DAV: 27 -0.846543157354E+03 0.86987E-03 -0.88801E-04 4524 0.223E-01 0.113E-01
DAV: 28 -0.846543180322E+03 -0.22967E-04 -0.11492E-03 3102 0.624E-02 0.856E-02
DAV: 29 -0.846543117133E+03 0.63189E-04 -0.20093E-05 2337 0.218E-02 0.843E-02
DAV: 30 -0.846543113914E+03 0.32189E-05 -0.19822E-05 2040 0.881E-03
71 F= -.84654311E+03 E0= -.84655875E+03 d E =-.123937E-01
curvature: -2.35 expect dE=-0.649E-01 dE for cont linesearch -0.409E-03
ZBRENT: increasing intervall
opt : 0.8641 next Energy= -846.542549 (dE=-0.118E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846537047222E+03 0.60699E-02 -0.34067E+00 2712 0.345E+00 0.417E-01
DAV: 2 -0.846542484311E+03 -0.54371E-02 -0.65764E-02 3102 0.473E-01 0.281E-01
DAV: 3 -0.846541771123E+03 0.71319E-03 -0.30995E-03 3741 0.193E-01 0.242E-01
DAV: 4 -0.846540714461E+03 0.10567E-02 -0.96263E-04 3507 0.149E-01 0.144E-01
DAV: 5 -0.846537560966E+03 0.31535E-02 0.34927E-05 4146 0.302E-01 0.201E-01
DAV: 6 -0.846539849736E+03 -0.22888E-02 0.99840E-05 3417 0.206E-01 0.101E-01
DAV: 7 -0.846540796111E+03 -0.94637E-03 -0.10205E-03 3633 0.141E-01 0.910E-02
DAV: 8 -0.846541604985E+03 -0.80887E-03 -0.31219E-04 4056 0.160E-01 0.832E-02
DAV: 9 -0.846542334890E+03 -0.72991E-03 -0.55743E-06 4119 0.182E-01 0.785E-02
DAV: 10 -0.846542981060E+03 -0.64617E-03 -0.44108E-04 3768 0.171E-01 0.888E-02
DAV: 11 -0.846542719466E+03 0.26159E-03 -0.84319E-04 3069 0.998E-02 0.115E-01
DAV: 12 -0.846542620513E+03 0.98953E-04 -0.78233E-05 3390 0.293E-02 0.113E-01
DAV: 13 -0.846542595949E+03 0.24564E-04 -0.23361E-05 2283 0.129E-02 0.111E-01
DAV: 14 -0.846542677899E+03 -0.81950E-04 -0.53563E-06 1995 0.236E-02 0.104E-01
DAV: 15 -0.846542861694E+03 -0.18379E-03 -0.22704E-04 3525 0.560E-02 0.834E-02
DAV: 16 -0.846542737804E+03 0.12389E-03 -0.11101E-05 2169 0.332E-02 0.841E-02
DAV: 17 -0.846542739179E+03 -0.13751E-05 -0.10266E-05 1869 0.553E-03
72 F= -.84654274E+03 E0= -.84655780E+03 d E =-.120189E-01
curvature: 3.25 expect dE= 0.216E+00 dE for cont linesearch 0.159E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6638 next Energy= -846.543559 (dE=-0.128E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846541891844E+03 0.84596E-03 -0.13367E+00 2712 0.216E+00 0.263E-01
DAV: 2 -0.846543661315E+03 -0.17695E-02 -0.25913E-02 3102 0.314E-01 0.156E-01
DAV: 3 -0.846543263353E+03 0.39796E-03 -0.15128E-03 3660 0.144E-01 0.141E-01
DAV: 4 -0.846542850737E+03 0.41262E-03 -0.63205E-04 3570 0.106E-01 0.874E-02
DAV: 5 -0.846541768203E+03 0.10825E-02 0.10111E-04 4029 0.190E-01 0.861E-02
DAV: 6 -0.846542221528E+03 -0.45333E-03 -0.28606E-04 3048 0.726E-02 0.714E-02
DAV: 7 -0.846542347754E+03 -0.12623E-03 -0.14402E-04 3111 0.361E-02 0.664E-02
DAV: 8 -0.846543155035E+03 -0.80728E-03 -0.22783E-04 4362 0.192E-01 0.666E-02
DAV: 9 -0.846543945121E+03 -0.79009E-03 -0.12675E-03 4020 0.191E-01 0.109E-01
DAV: 10 -0.846543911896E+03 0.33226E-04 -0.90275E-04 3048 0.619E-02 0.142E-01
DAV: 11 -0.846543842804E+03 0.69092E-04 -0.46260E-05 3039 0.189E-02 0.133E-01
DAV: 12 -0.846543902154E+03 -0.59351E-04 -0.44254E-06 1887 0.150E-02 0.131E-01
DAV: 13 -0.846544700716E+03 -0.79856E-03 -0.36034E-05 4128 0.181E-01 0.162E-01
DAV: 14 -0.846544954464E+03 -0.25375E-03 -0.52425E-04 3138 0.570E-02 0.184E-01
DAV: 15 -0.846544925959E+03 0.28505E-04 -0.70719E-05 3066 0.156E-02 0.190E-01
DAV: 16 -0.846545044318E+03 -0.11836E-03 -0.58716E-07 1959 0.202E-02 0.194E-01
DAV: 17 -0.846544373244E+03 0.67107E-03 -0.14203E-04 3849 0.107E-01 0.153E-01
DAV: 18 -0.846543299086E+03 0.10742E-02 -0.15397E-03 4344 0.252E-01 0.859E-02
DAV: 19 -0.846543380157E+03 -0.81071E-04 -0.14682E-03 3120 0.698E-02 0.790E-02
DAV: 20 -0.846543382455E+03 -0.22987E-05 -0.19853E-05 2265 0.883E-03
73 F= -.84654338E+03 E0= -.84655944E+03 d E =-.126622E-01
curvature: -0.91 expect dE=-0.349E-01 dE for cont linesearch -0.120E-06
trial: gam= 0.88927 g(F)= 0.382E-01 g(S)= 0.000E+00 ort =-0.205E-03 (trialstep = 0.376E+00)
search vector abs. value= 0.291E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846546429594E+03 -0.30494E-02 -0.45666E+00 2712 0.400E+00 0.493E-01
DAV: 2 -0.846553785514E+03 -0.73559E-02 -0.92137E-02 3111 0.539E-01 0.250E-01
DAV: 3 -0.846552275042E+03 0.15105E-02 -0.26871E-03 3336 0.210E-01 0.205E-01
DAV: 4 -0.846550321698E+03 0.19533E-02 -0.97251E-04 3930 0.202E-01 0.236E-01
DAV: 5 -0.846549464600E+03 0.85710E-03 -0.13750E-03 3120 0.918E-02 0.244E-01
DAV: 6 -0.846550752169E+03 -0.12876E-02 -0.23507E-04 3417 0.877E-02 0.206E-01
DAV: 7 -0.846552573810E+03 -0.18216E-02 -0.56616E-04 3813 0.191E-01 0.187E-01
DAV: 8 -0.846553528160E+03 -0.95435E-03 -0.10411E-03 3831 0.184E-01 0.171E-01
DAV: 9 -0.846553898572E+03 -0.37041E-03 -0.95330E-04 3120 0.861E-02 0.144E-01
DAV: 10 -0.846554085509E+03 -0.18694E-03 -0.58874E-05 3066 0.388E-02 0.140E-01
DAV: 11 -0.846554773370E+03 -0.68786E-03 0.15495E-04 4020 0.182E-01 0.122E-01
DAV: 12 -0.846555323828E+03 -0.55046E-03 -0.43410E-04 4128 0.169E-01 0.110E-01
DAV: 13 -0.846555519424E+03 -0.19560E-03 -0.67295E-04 3120 0.561E-02 0.105E-01
DAV: 14 -0.846555586420E+03 -0.66996E-04 -0.35179E-05 2634 0.167E-02 0.105E-01
DAV: 15 -0.846555424410E+03 0.16201E-03 -0.16681E-05 2022 0.331E-02 0.985E-02
DAV: 16 -0.846555097661E+03 0.32675E-03 -0.34605E-05 3147 0.741E-02 0.943E-02
DAV: 17 -0.846554614824E+03 0.48284E-03 -0.34550E-05 3795 0.119E-01 0.939E-02
DAV: 18 -0.846551632228E+03 0.29826E-02 0.97927E-04 4371 0.494E-01 0.190E-01
DAV: 19 -0.846552960105E+03 -0.13279E-02 -0.71272E-04 3084 0.163E-01 0.118E-01
DAV: 20 -0.846553135657E+03 -0.17555E-03 -0.30351E-04 3183 0.364E-02 0.109E-01
DAV: 21 -0.846553312076E+03 -0.17642E-03 0.22091E-06 2040 0.299E-02 0.102E-01
DAV: 22 -0.846553681398E+03 -0.36932E-03 -0.10692E-05 3102 0.692E-02 0.957E-02
DAV: 23 -0.846552466857E+03 0.12145E-02 0.20421E-04 3930 0.199E-01 0.141E-01
DAV: 24 -0.846553466671E+03 -0.99981E-03 0.37166E-04 2814 0.171E-01 0.934E-02
DAV: 25 -0.846553821877E+03 -0.35521E-03 -0.15712E-04 3867 0.705E-02 0.905E-02
DAV: 26 -0.846553802732E+03 0.19146E-04 -0.10943E-04 3075 0.190E-02 0.989E-02
DAV: 27 -0.846553930780E+03 -0.12805E-03 0.47027E-06 2031 0.281E-02 0.949E-02
DAV: 28 -0.846554154505E+03 -0.22373E-03 0.42299E-06 2364 0.525E-02 0.903E-02
DAV: 29 -0.846554430144E+03 -0.27564E-03 -0.43066E-05 3444 0.698E-02 0.877E-02
DAV: 30 -0.846554693427E+03 -0.26328E-03 -0.13277E-05 3066 0.729E-02 0.823E-02
DAV: 31 -0.846554884734E+03 -0.19131E-03 -0.12655E-04 3579 0.553E-02 0.871E-02
DAV: 32 -0.846554947968E+03 -0.63234E-04 -0.79674E-05 3066 0.228E-02 0.916E-02
DAV: 33 -0.846555041486E+03 -0.93518E-04 0.46709E-07 2013 0.251E-02 0.900E-02
DAV: 34 -0.846555425690E+03 -0.38420E-03 0.68465E-06 2949 0.987E-02 0.911E-02
DAV: 35 -0.846555512828E+03 -0.87138E-04 -0.11474E-04 2895 0.239E-02 0.976E-02
DAV: 36 -0.846555591404E+03 -0.78576E-04 -0.27950E-06 1977 0.210E-02 0.982E-02
DAV: 37 -0.846555699425E+03 -0.10802E-03 -0.19904E-06 2094 0.279E-02 0.990E-02
DAV: 38 -0.846555947543E+03 -0.24812E-03 -0.22013E-07 2310 0.598E-02 0.101E-01
DAV: 39 -0.846555888992E+03 0.58551E-04 -0.58131E-05 2859 0.176E-02 0.109E-01
DAV: 40 -0.846555884211E+03 0.47808E-05 -0.50126E-06 1770 0.427E-03
74 F= -.84655588E+03 E0= -.84656996E+03 d E =-.125018E-01
trial-energy change: -0.012502 1 .order -0.010982 -0.014297 -0.007668
step: 0.5253(harm= 0.8115) dis= 0.02281 next Energy= -846.557498 (dE=-0.141E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846557282576E+03 -0.13936E-02 -0.71612E-01 2718 0.158E+00 0.219E-01
DAV: 2 -0.846557604086E+03 -0.32151E-03 -0.14109E-02 3102 0.280E-01 0.121E-01
DAV: 3 -0.846557171292E+03 0.43279E-03 -0.21957E-03 3471 0.170E-01 0.921E-02
DAV: 4 -0.846556880644E+03 0.29065E-03 -0.47929E-04 3516 0.106E-01 0.901E-02
DAV: 5 -0.846556291040E+03 0.58960E-03 -0.87494E-05 4038 0.121E-01 0.520E-02
DAV: 6 -0.846555814348E+03 0.47669E-03 -0.19213E-04 3507 0.101E-01 0.622E-02
DAV: 7 -0.846556661777E+03 -0.84743E-03 0.61233E-05 3897 0.182E-01 0.471E-02
DAV: 8 -0.846557572864E+03 -0.91109E-03 -0.61551E-04 4533 0.243E-01 0.612E-02
DAV: 9 -0.846559019070E+03 -0.14462E-02 -0.97447E-04 4551 0.329E-01 0.101E-01
DAV: 10 -0.846557293516E+03 0.17256E-02 -0.11605E-03 3966 0.394E-01 0.107E-01
DAV: 11 -0.846556644996E+03 0.64852E-03 -0.11487E-03 4173 0.170E-01 0.823E-02
DAV: 12 -0.846555468001E+03 0.11770E-02 -0.28739E-04 4794 0.241E-01 0.106E-01
DAV: 13 -0.846558237389E+03 -0.27694E-02 0.54153E-03 4605 0.671E-01 0.720E-02
DAV: 14 -0.846559766204E+03 -0.15288E-02 -0.35783E-03 3813 0.258E-01 0.120E-01
DAV: 15 -0.846563171091E+03 -0.34049E-02 -0.13824E-03 4551 0.483E-01 0.175E-01
DAV: 16 -0.846559720371E+03 0.34507E-02 -0.20073E-03 3624 0.465E-01 0.154E-01
DAV: 17 -0.846557990904E+03 0.17295E-02 -0.18703E-03 4632 0.331E-01 0.106E-01
DAV: 18 -0.846551775813E+03 0.62151E-02 -0.62014E-04 4722 0.896E-01 0.269E-01
DAV: 19 -0.846552624988E+03 -0.84917E-03 -0.85799E-03 3102 0.126E-01 0.216E-01
DAV: 20 -0.846549022999E+03 0.36020E-02 0.32285E-04 3831 0.201E-01 0.353E-01
DAV: 21 -0.846547198785E+03 0.18242E-02 -0.36854E-04 3498 0.761E-02 0.393E-01
DAV: 22 -0.846547570977E+03 -0.37219E-03 -0.13574E-04 3003 0.309E-02 0.372E-01
DAV: 23 -0.846547730607E+03 -0.15963E-03 -0.76794E-06 2013 0.939E-03 0.367E-01
DAV: 24 -0.846547566800E+03 0.16381E-03 -0.12810E-06 1815 0.848E-03 0.373E-01
DAV: 25 -0.846543247594E+03 0.43192E-02 0.36569E-04 3399 0.158E-01 0.476E-01
DAV: 26 -0.846540958250E+03 0.22893E-02 -0.13811E-04 3003 0.651E-02 0.505E-01
DAV: 27 -0.846539803635E+03 0.11546E-02 -0.92618E-05 3255 0.370E-02 0.511E-01
DAV: 28 -0.846539903343E+03 -0.99708E-04 -0.33631E-05 2643 0.112E-02 0.508E-01
DAV: 29 -0.846538975957E+03 0.92739E-03 0.58515E-06 1995 0.299E-02 0.513E-01
DAV: 30 -0.846541689804E+03 -0.27138E-02 0.52817E-05 2184 0.848E-02 0.485E-01
DAV: 31 -0.846541840077E+03 -0.15027E-03 -0.55141E-05 2859 0.103E-02 0.482E-01
DAV: 32 -0.846540535610E+03 0.13045E-02 0.15322E-05 2148 0.457E-02 0.497E-01
DAV: 33 -0.846539590756E+03 0.94485E-03 -0.87128E-05 3174 0.351E-02 0.497E-01
DAV: 34 -0.846539517280E+03 0.73476E-04 -0.33666E-05 2598 0.105E-02 0.496E-01
DAV: 35 -0.846539332927E+03 0.18435E-03 -0.24164E-07 1725 0.578E-03 0.497E-01
DAV: 36 -0.846540371733E+03 -0.10388E-02 0.42548E-06 1968 0.319E-02 0.488E-01
DAV: 37 -0.846541741684E+03 -0.13700E-02 -0.61970E-06 2346 0.413E-02 0.473E-01
DAV: 38 -0.846541059367E+03 0.68232E-03 -0.19222E-05 2409 0.316E-02 0.480E-01
DAV: 39 -0.846543252415E+03 -0.21930E-02 0.50855E-05 2202 0.749E-02 0.449E-01
DAV: 40 -0.846546986044E+03 -0.37336E-02 -0.57441E-04 4101 0.161E-01 0.365E-01
DAV: 41 -0.846547695312E+03 -0.70927E-03 -0.10865E-03 3084 0.579E-02 0.375E-01
DAV: 42 -0.846549251409E+03 -0.15561E-02 0.45965E-05 2634 0.691E-02 0.323E-01
DAV: 43 -0.846548140910E+03 0.11105E-02 0.45670E-05 2085 0.600E-02 0.369E-01
DAV: 44 -0.846550804325E+03 -0.26634E-02 0.16187E-04 3912 0.147E-01 0.269E-01
DAV: 45 -0.846552529342E+03 -0.17250E-02 -0.44796E-04 3975 0.112E-01 0.219E-01
DAV: 46 -0.846553146594E+03 -0.61725E-03 -0.34289E-04 3138 0.509E-02 0.210E-01
DAV: 47 -0.846552205077E+03 0.94152E-03 -0.37538E-06 3201 0.769E-02 0.268E-01
DAV: 48 -0.846552423067E+03 -0.21799E-03 -0.11880E-05 1905 0.210E-02 0.253E-01
DAV: 49 -0.846552496702E+03 -0.73635E-04 -0.52827E-05 3003 0.166E-02 0.261E-01
DAV: 50 -0.846552480270E+03 0.16432E-04 -0.85760E-06 1995 0.629E-03 0.266E-01
DAV: 51 -0.846552300969E+03 0.17930E-03 0.91754E-07 1896 0.134E-02 0.277E-01
DAV: 52 -0.846551297722E+03 0.10032E-02 0.48432E-05 2247 0.627E-02 0.321E-01
DAV: 53 -0.846551177004E+03 0.12072E-03 -0.49059E-05 2787 0.951E-03 0.319E-01
DAV: 54 -0.846551337752E+03 -0.16075E-03 0.63477E-07 1842 0.113E-02 0.310E-01
DAV: 55 -0.846551349011E+03 -0.11260E-04 -0.12048E-06 1572 0.177E-03 0.310E-01
DAV: 56 -0.846551266683E+03 0.82329E-04 0.21879E-07 1563 0.514E-03 0.313E-01
DAV: 57 -0.846556389338E+03 -0.51227E-02 0.63339E-03 4641 0.591E-01 0.161E-01
DAV: 58 -0.846557930572E+03 -0.15412E-02 -0.47167E-03 3156 0.181E-01 0.222E-01
DAV: 59 -0.846558316402E+03 -0.38583E-03 -0.26232E-04 3795 0.128E-01 0.210E-01
DAV: 60 -0.846558881961E+03 -0.56556E-03 -0.12593E-04 4542 0.151E-01 0.212E-01
DAV: 61 -0.846559530345E+03 -0.64838E-03 -0.22744E-04 4047 0.153E-01 0.215E-01
DAV: 62 -0.846563975924E+03 -0.44456E-02 -0.21084E-03 4560 0.734E-01 0.161E-01
DAV: 63 -0.846564861654E+03 -0.88573E-03 -0.39374E-03 3129 0.101E-01 0.187E-01
DAV: 64 -0.846564960514E+03 -0.98860E-04 -0.19777E-04 3165 0.277E-02 0.193E-01
DAV: 65 -0.846564819413E+03 0.14110E-03 -0.16432E-06 1968 0.136E-02 0.192E-01
DAV: 66 -0.846563576847E+03 0.12426E-02 -0.70703E-05 3003 0.123E-01 0.181E-01
DAV: 67 -0.846562919315E+03 0.65753E-03 -0.19701E-04 3426 0.749E-02 0.172E-01
DAV: 68 -0.846562898837E+03 0.20478E-04 -0.15350E-04 3066 0.206E-02 0.164E-01
DAV: 69 -0.846562469976E+03 0.42886E-03 -0.56006E-06 2148 0.494E-02 0.161E-01
DAV: 70 -0.846561910594E+03 0.55938E-03 -0.11558E-04 3498 0.722E-02 0.151E-01
DAV: 71 -0.846561388359E+03 0.52223E-03 -0.15875E-04 4227 0.748E-02 0.140E-01
DAV: 72 -0.846561717715E+03 -0.32936E-03 -0.12467E-04 3102 0.444E-02 0.142E-01
DAV: 73 -0.846561788770E+03 -0.71055E-04 -0.20350E-05 2031 0.119E-02 0.144E-01
DAV: 74 -0.846561688332E+03 0.10044E-03 -0.39692E-06 1968 0.156E-02 0.144E-01
DAV: 75 -0.846561142020E+03 0.54631E-03 -0.28115E-05 2598 0.764E-02 0.144E-01
DAV: 76 -0.846559515742E+03 0.16263E-02 -0.45888E-04 4416 0.252E-01 0.136E-01
DAV: 77 -0.846557573126E+03 0.19426E-02 -0.81484E-04 3795 0.360E-01 0.104E-01
DAV: 78 -0.846556516596E+03 0.10565E-02 -0.16713E-03 3669 0.274E-01 0.102E-01
DAV: 79 -0.846556059982E+03 0.45661E-03 -0.20550E-03 3147 0.162E-01 0.943E-02
DAV: 80 -0.846555013340E+03 0.10466E-02 -0.38526E-05 4470 0.183E-01 0.138E-01
DAV: 81 -0.846555743998E+03 -0.73066E-03 -0.18405E-04 3192 0.120E-01 0.107E-01
DAV: 82 -0.846557536257E+03 -0.17923E-02 0.15823E-03 4578 0.466E-01 0.645E-02
DAV: 83 -0.846558996484E+03 -0.14602E-02 -0.24267E-03 3930 0.316E-01 0.907E-02
DAV: 84 -0.846559551176E+03 -0.55469E-03 -0.24887E-03 3111 0.103E-01 0.126E-01
DAV: 85 -0.846559836378E+03 -0.28520E-03 -0.35966E-05 2922 0.542E-02 0.128E-01
DAV: 86 -0.846560054019E+03 -0.21764E-03 -0.86574E-05 3165 0.417E-02 0.134E-01
DAV: 87 -0.846560522914E+03 -0.46890E-03 -0.27115E-05 2688 0.748E-02 0.144E-01
DAV: 88 -0.846560319145E+03 0.20377E-03 -0.85872E-05 3066 0.333E-02 0.150E-01
DAV: 89 -0.846560040816E+03 0.27833E-03 -0.44332E-06 2148 0.426E-02 0.146E-01
DAV: 90 -0.846559731043E+03 0.30977E-03 -0.30231E-05 2652 0.509E-02 0.141E-01
DAV: 91 -0.846559463958E+03 0.26709E-03 -0.55226E-05 3120 0.484E-02 0.135E-01
DAV: 92 -0.846559079644E+03 0.38431E-03 -0.12051E-05 2355 0.715E-02 0.129E-01
DAV: 93 -0.846558471503E+03 0.60814E-03 -0.16946E-04 4236 0.121E-01 0.115E-01
DAV: 94 -0.846558154771E+03 0.31673E-03 -0.39062E-04 3732 0.830E-02 0.948E-02
DAV: 95 -0.846558137940E+03 0.16831E-04 -0.19088E-04 3048 0.272E-02 0.875E-02
DAV: 96 -0.846558061355E+03 0.76585E-04 -0.66355E-07 2004 0.177E-02 0.872E-02
DAV: 97 -0.846558451203E+03 -0.38985E-03 0.19282E-05 2193 0.880E-02 0.897E-02
DAV: 98 -0.846557611606E+03 0.83960E-03 0.68478E-05 3021 0.190E-01 0.855E-02
DAV: 99 -0.846557512683E+03 0.98923E-04 -0.24498E-04 3102 0.366E-02 0.752E-02
DAV: 100 -0.846557484483E+03 0.28200E-04 -0.39752E-05 2832 0.146E-02 0.741E-02
DAV: 101 -0.846557466572E+03 0.17912E-04 -0.20759E-06 1860 0.551E-03 0.742E-02
DAV: 102 -0.846558215991E+03 -0.74942E-03 0.10198E-04 3651 0.185E-01 0.774E-02
DAV: 103 -0.846557977184E+03 0.23881E-03 -0.43842E-05 2877 0.627E-02 0.804E-02
DAV: 104 -0.846558071435E+03 -0.94251E-04 -0.45404E-05 2742 0.227E-02 0.833E-02
DAV: 105 -0.846558101627E+03 -0.30192E-04 -0.10698E-05 2022 0.908E-03 0.844E-02
DAV: 106 -0.846558006811E+03 0.94816E-04 -0.88405E-07 1959 0.223E-02 0.826E-02
DAV: 107 -0.846561109433E+03 -0.31026E-02 -0.61617E-04 4704 0.589E-01 0.130E-01
DAV: 108 -0.846560637234E+03 0.47220E-03 -0.17882E-03 3093 0.112E-01 0.164E-01
DAV: 109 -0.846559951306E+03 0.68593E-03 -0.11591E-04 3633 0.109E-01 0.150E-01
DAV: 110 -0.846559960692E+03 -0.93859E-05 -0.25666E-04 3048 0.305E-02 0.137E-01
DAV: 111 -0.846559749786E+03 0.21091E-03 -0.36185E-06 2076 0.357E-02 0.138E-01
DAV: 112 -0.846560075032E+03 -0.32525E-03 -0.89706E-06 2265 0.482E-02 0.148E-01
DAV: 113 -0.846560071499E+03 0.35336E-05 -0.34775E-05 2751 0.904E-03
75 F= -.84656007E+03 E0= -.84657342E+03 d E =-.166890E-01
curvature: -1.76 expect dE=-0.435E-01 dE for cont linesearch -0.113E-02
ZBRENT: increasing intervall
opt : 0.8234 next Energy= -846.562146 (dE=-0.188E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846557182177E+03 0.28929E-02 -0.28610E+00 2712 0.315E+00 0.413E-01
DAV: 2 -0.846560562733E+03 -0.33806E-02 -0.57459E-02 3102 0.491E-01 0.211E-01
DAV: 3 -0.846559966272E+03 0.59646E-03 -0.49054E-03 3174 0.219E-01 0.159E-01
DAV: 4 -0.846559592848E+03 0.37342E-03 -0.93415E-04 3714 0.132E-01 0.148E-01
DAV: 5 -0.846558780151E+03 0.81270E-03 -0.35571E-04 3579 0.150E-01 0.532E-02
DAV: 6 -0.846557919222E+03 0.86093E-03 -0.20643E-04 4029 0.192E-01 0.635E-02
DAV: 7 -0.846558696908E+03 -0.77769E-03 -0.18726E-04 3363 0.160E-01 0.524E-02
DAV: 8 -0.846558989221E+03 -0.29231E-03 -0.25890E-04 3840 0.762E-02 0.597E-02
DAV: 9 -0.846559100952E+03 -0.11173E-03 -0.17958E-04 3138 0.356E-02 0.644E-02
DAV: 10 -0.846559801786E+03 -0.70083E-03 0.49618E-05 3624 0.167E-01 0.595E-02
DAV: 11 -0.846561847363E+03 -0.20456E-02 -0.54870E-04 4317 0.415E-01 0.834E-02
DAV: 12 -0.846558980568E+03 0.28668E-02 -0.60083E-04 4704 0.614E-01 0.698E-02
DAV: 13 -0.846555890412E+03 0.30902E-02 -0.24854E-03 4551 0.523E-01 0.160E-01
DAV: 14 -0.846560574691E+03 -0.46843E-02 0.20508E-02 4740 0.999E-01 0.679E-02
DAV: 15 -0.846564597895E+03 -0.40232E-02 -0.91670E-03 4362 0.534E-01 0.148E-01
DAV: 16 -0.846565926188E+03 -0.13283E-02 -0.55573E-03 3111 0.145E-01 0.211E-01
DAV: 17 -0.846565954700E+03 -0.28512E-04 -0.29961E-04 3156 0.315E-02 0.219E-01
DAV: 18 -0.846565652566E+03 0.30213E-03 -0.13593E-06 2013 0.295E-02 0.216E-01
DAV: 19 -0.846565401101E+03 0.25147E-03 -0.20576E-05 2373 0.263E-02 0.209E-01
DAV: 20 -0.846564367137E+03 0.10340E-02 -0.59225E-04 3894 0.117E-01 0.164E-01
DAV: 21 -0.846564870851E+03 -0.50371E-03 -0.28692E-04 3084 0.561E-02 0.166E-01
DAV: 22 -0.846565752566E+03 -0.88171E-03 -0.95707E-05 3318 0.948E-02 0.178E-01
DAV: 23 -0.846566169613E+03 -0.41705E-03 -0.13756E-04 3318 0.464E-02 0.189E-01
DAV: 24 -0.846563889323E+03 0.22803E-02 -0.31511E-04 3903 0.241E-01 0.165E-01
DAV: 25 -0.846562507670E+03 0.13817E-02 -0.52496E-04 4020 0.185E-01 0.154E-01
DAV: 26 -0.846560037102E+03 0.24706E-02 -0.66696E-04 4155 0.404E-01 0.140E-01
DAV: 27 -0.846557746686E+03 0.22904E-02 -0.19888E-03 4335 0.478E-01 0.142E-01
DAV: 28 -0.846558347525E+03 -0.60084E-03 -0.42487E-03 3030 0.102E-01 0.904E-02
DAV: 29 -0.846558867401E+03 -0.51988E-03 0.23752E-05 3633 0.123E-01 0.794E-02
DAV: 30 -0.846558850650E+03 0.16751E-04 -0.11419E-04 2823 0.197E-02 0.854E-02
DAV: 31 -0.846558803378E+03 0.47273E-04 -0.81058E-07 1914 0.125E-02 0.861E-02
DAV: 32 -0.846559138763E+03 -0.33539E-03 0.57614E-06 2832 0.760E-02 0.826E-02
DAV: 33 -0.846558939401E+03 0.19936E-03 -0.31696E-06 2589 0.604E-02 0.931E-02
DAV: 34 -0.846560077045E+03 -0.11376E-02 0.31443E-04 4335 0.287E-01 0.845E-02
DAV: 35 -0.846561213136E+03 -0.11361E-02 -0.14631E-03 4227 0.227E-01 0.124E-01
DAV: 36 -0.846561960958E+03 -0.74782E-03 -0.14312E-03 3210 0.125E-01 0.166E-01
DAV: 37 -0.846562019576E+03 -0.58618E-04 -0.35403E-04 3066 0.351E-02 0.177E-01
DAV: 38 -0.846562124790E+03 -0.10521E-03 -0.21400E-06 2022 0.174E-02 0.178E-01
DAV: 39 -0.846562849098E+03 -0.72431E-03 -0.54019E-05 3021 0.105E-01 0.191E-01
DAV: 40 -0.846563405852E+03 -0.55675E-03 -0.26789E-04 3579 0.707E-02 0.213E-01
DAV: 41 -0.846563245991E+03 0.15986E-03 -0.10874E-04 3057 0.251E-02 0.220E-01
DAV: 42 -0.846563245469E+03 0.52161E-06 -0.60389E-06 1806 0.447E-03
76 F= -.84656325E+03 E0= -.84657618E+03 d E =-.198630E-01
curvature: -3.23 expect dE=-0.153E+00 dE for cont linesearch -0.127E-07
trial: gam= 1.21837 g(F)= 0.475E-01 g(S)= 0.000E+00 ort =-0.338E-04 (trialstep = 0.283E+00)
search vector abs. value= 0.479E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846567306643E+03 -0.40607E-02 -0.38973E+00 2712 0.366E+00 0.494E-01
DAV: 2 -0.846571321055E+03 -0.40144E-02 -0.77666E-02 3102 0.593E-01 0.292E-01
DAV: 3 -0.846570811691E+03 0.50936E-03 -0.84750E-03 3228 0.284E-01 0.265E-01
DAV: 4 -0.846569837112E+03 0.97458E-03 -0.16857E-03 3606 0.163E-01 0.144E-01
DAV: 5 -0.846568893162E+03 0.94395E-03 -0.50340E-04 3282 0.177E-01 0.618E-02
DAV: 6 -0.846567648481E+03 0.12447E-02 -0.34998E-04 4047 0.246E-01 0.760E-02
DAV: 7 -0.846568887645E+03 -0.12392E-02 -0.12258E-04 3597 0.231E-01 0.630E-02
DAV: 8 -0.846569587808E+03 -0.70016E-03 -0.60399E-04 4290 0.155E-01 0.805E-02
DAV: 9 -0.846569367812E+03 0.22000E-03 -0.43928E-04 3102 0.700E-02 0.971E-02
DAV: 10 -0.846568991873E+03 0.37594E-03 -0.14709E-04 3795 0.852E-02 0.879E-02
DAV: 11 -0.846573750516E+03 -0.47586E-02 -0.95698E-04 4515 0.793E-01 0.226E-01
DAV: 12 -0.846575429150E+03 -0.16786E-02 -0.77839E-03 3147 0.171E-01 0.309E-01
DAV: 13 -0.846573556198E+03 0.18730E-02 -0.69149E-04 3408 0.219E-01 0.315E-01
DAV: 14 -0.846569067018E+03 0.44892E-02 -0.32079E-03 4542 0.578E-01 0.214E-01
DAV: 15 -0.846567318821E+03 0.17482E-02 -0.57673E-03 3939 0.396E-01 0.170E-01
DAV: 16 -0.846567215156E+03 0.10367E-03 -0.39163E-03 3120 0.137E-01 0.150E-01
DAV: 17 -0.846566006756E+03 0.12084E-02 0.62294E-05 3984 0.149E-01 0.203E-01
DAV: 18 -0.846567764399E+03 -0.17576E-02 0.88310E-04 3915 0.250E-01 0.123E-01
DAV: 19 -0.846569363997E+03 -0.15996E-02 0.19147E-04 4542 0.331E-01 0.994E-02
DAV: 20 -0.846570802446E+03 -0.14384E-02 -0.69343E-04 3957 0.305E-01 0.968E-02
DAV: 21 -0.846571497131E+03 -0.69469E-03 -0.18313E-03 3129 0.116E-01 0.117E-01
DAV: 22 -0.846571270280E+03 0.22685E-03 -0.29747E-04 3084 0.502E-02 0.124E-01
DAV: 23 -0.846571114613E+03 0.15567E-03 -0.30727E-05 2670 0.278E-02 0.118E-01
DAV: 24 -0.846570588974E+03 0.52564E-03 -0.25022E-04 4254 0.999E-02 0.953E-02
DAV: 25 -0.846570847559E+03 -0.25858E-03 -0.47742E-04 3111 0.460E-02 0.959E-02
DAV: 26 -0.846571006954E+03 -0.15939E-03 -0.23135E-05 2076 0.257E-02 0.989E-02
DAV: 27 -0.846571174434E+03 -0.16748E-03 -0.15548E-05 2121 0.270E-02 0.102E-01
DAV: 28 -0.846570697948E+03 0.47649E-03 -0.18237E-05 2784 0.810E-02 0.956E-02
DAV: 29 -0.846570914696E+03 -0.21675E-03 -0.31358E-06 1959 0.355E-02 0.986E-02
DAV: 30 -0.846570925094E+03 -0.10398E-04 -0.57465E-06 1875 0.477E-03 0.975E-02
DAV: 31 -0.846570617694E+03 0.30740E-03 0.51286E-06 2157 0.610E-02 0.993E-02
DAV: 32 -0.846570610934E+03 0.67593E-05 -0.42510E-05 2697 0.842E-03
77 F= -.84657061E+03 E0= -.84658433E+03 d E =-.736547E-02
trial-energy change: -0.007365 1 .order -0.010246 -0.013406 -0.007087
step: 0.5998(harm= 0.5998) dis= 0.03411 next Energy= -846.577465 (dE=-0.142E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846566562363E+03 0.40553E-02 -0.48917E+00 2712 0.411E+00 0.499E-01
DAV: 2 -0.846574101023E+03 -0.75387E-02 -0.94773E-02 3102 0.564E-01 0.308E-01
DAV: 3 -0.846573257608E+03 0.84341E-03 -0.39533E-03 3723 0.226E-01 0.275E-01
DAV: 4 -0.846572052128E+03 0.12055E-02 -0.11278E-03 3534 0.165E-01 0.149E-01
DAV: 5 -0.846569370424E+03 0.26817E-02 -0.17971E-04 3795 0.337E-01 0.143E-01
DAV: 6 -0.846570178209E+03 -0.80778E-03 -0.15112E-03 3057 0.927E-02 0.113E-01
DAV: 7 -0.846570245363E+03 -0.67154E-04 -0.17120E-04 3120 0.270E-02 0.109E-01
DAV: 8 -0.846571462316E+03 -0.12170E-02 -0.63931E-04 4275 0.187E-01 0.953E-02
DAV: 9 -0.846572755687E+03 -0.12934E-02 -0.22142E-03 3750 0.191E-01 0.161E-01
DAV: 10 -0.846572893657E+03 -0.13797E-03 -0.90985E-04 3075 0.557E-02 0.181E-01
DAV: 11 -0.846572887431E+03 0.62263E-05 -0.12872E-05 2031 0.912E-03
78 F= -.84657289E+03 E0= -.84658817E+03 d E =-.964196E-02
curvature: -3.03 expect dE=-0.112E+00 dE for cont linesearch -0.130E-04
trial: gam= 0.72741 g(F)= 0.371E-01 g(S)= 0.000E+00 ort = 0.143E-02 (trialstep = 0.346E+00)
search vector abs. value= 0.293E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846577091946E+03 -0.41983E-02 -0.33231E+00 2712 0.338E+00 0.435E-01
DAV: 2 -0.846581284656E+03 -0.41927E-02 -0.66424E-02 3093 0.504E-01 0.255E-01
DAV: 3 -0.846579173128E+03 0.21115E-02 -0.40643E-03 3453 0.270E-01 0.191E-01
DAV: 4 -0.846573931487E+03 0.52416E-02 0.10809E-04 4407 0.326E-01 0.324E-01
DAV: 5 -0.846578781351E+03 -0.48499E-02 0.27922E-04 3705 0.303E-01 0.194E-01
DAV: 6 -0.846579706104E+03 -0.92475E-03 -0.20422E-03 3192 0.124E-01 0.156E-01
DAV: 7 -0.846580661326E+03 -0.95522E-03 -0.39969E-04 3993 0.129E-01 0.124E-01
DAV: 8 -0.846581635933E+03 -0.97461E-03 -0.96729E-05 4164 0.155E-01 0.996E-02
DAV: 9 -0.846582647975E+03 -0.10120E-02 -0.12790E-04 4029 0.194E-01 0.949E-02
DAV: 10 -0.846582910972E+03 -0.26300E-03 -0.11487E-03 3120 0.656E-02 0.119E-01
DAV: 11 -0.846582882317E+03 0.28655E-04 -0.23346E-05 2364 0.112E-02 0.120E-01
DAV: 12 -0.846582885565E+03 -0.32477E-05 -0.25968E-06 1770 0.275E-03
79 F= -.84658289E+03 E0= -.84659755E+03 d E =-.999813E-02
trial-energy change: -0.009998 1 .order -0.009754 -0.013191 -0.006316
step: 0.5804(harm= 0.6641) dis= 0.02508 next Energy= -846.585098 (dE=-0.122E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846583065795E+03 -0.18348E-03 -0.15201E+00 2712 0.228E+00 0.307E-01
DAV: 2 -0.846584579278E+03 -0.15135E-02 -0.30821E-02 3075 0.371E-01 0.175E-01
DAV: 3 -0.846583381348E+03 0.11979E-02 -0.26975E-03 3543 0.223E-01 0.128E-01
DAV: 4 -0.846580851005E+03 0.25303E-02 0.10179E-04 4497 0.259E-01 0.190E-01
DAV: 5 -0.846583006491E+03 -0.21555E-02 -0.64632E-04 3534 0.198E-01 0.159E-01
DAV: 6 -0.846583622803E+03 -0.61631E-03 -0.73875E-04 3876 0.121E-01 0.101E-01
DAV: 7 -0.846584316229E+03 -0.69343E-03 -0.81329E-04 3750 0.122E-01 0.981E-02
DAV: 8 -0.846585201247E+03 -0.88502E-03 -0.11225E-04 4254 0.164E-01 0.916E-02
DAV: 9 -0.846586134625E+03 -0.93338E-03 -0.40234E-04 3993 0.186E-01 0.107E-01
DAV: 10 -0.846586074951E+03 0.59674E-04 -0.93056E-04 3039 0.611E-02 0.135E-01
DAV: 11 -0.846586013618E+03 0.61333E-04 -0.24944E-05 2391 0.160E-02 0.133E-01
DAV: 12 -0.846585999914E+03 0.13704E-04 -0.10268E-05 1770 0.670E-03 0.130E-01
DAV: 13 -0.846585868544E+03 0.13137E-03 -0.15027E-06 2040 0.243E-02 0.128E-01
DAV: 14 -0.846585469758E+03 0.39879E-03 -0.44929E-05 3345 0.757E-02 0.121E-01
DAV: 15 -0.846585421251E+03 0.48507E-04 -0.12957E-04 3075 0.215E-02 0.113E-01
DAV: 16 -0.846585564900E+03 -0.14365E-03 -0.52927E-07 2022 0.284E-02 0.111E-01
DAV: 17 -0.846585839985E+03 -0.27509E-03 -0.60819E-06 2553 0.557E-02 0.112E-01
DAV: 18 -0.846584327617E+03 0.15124E-02 0.24091E-04 3795 0.282E-01 0.125E-01
DAV: 19 -0.846586149218E+03 -0.18216E-02 0.10707E-03 4299 0.359E-01 0.118E-01
DAV: 20 -0.846587761587E+03 -0.16124E-02 -0.80291E-04 4389 0.290E-01 0.155E-01
DAV: 21 -0.846590191707E+03 -0.24301E-02 -0.20969E-03 4335 0.337E-01 0.217E-01
DAV: 22 -0.846590857286E+03 -0.66558E-03 -0.27374E-03 3102 0.102E-01 0.267E-01
DAV: 23 -0.846590997029E+03 -0.13974E-03 -0.10521E-04 3120 0.249E-02 0.274E-01
DAV: 24 -0.846591130581E+03 -0.13355E-03 -0.96011E-06 2040 0.166E-02 0.278E-01
DAV: 25 -0.846591996061E+03 -0.86548E-03 -0.37290E-05 2751 0.906E-02 0.293E-01
DAV: 26 -0.846591081707E+03 0.91435E-03 -0.42776E-05 2904 0.975E-02 0.288E-01
DAV: 27 -0.846587914025E+03 0.31677E-02 -0.74697E-04 4398 0.388E-01 0.250E-01
DAV: 28 -0.846584825112E+03 0.30889E-02 -0.24316E-03 4569 0.488E-01 0.210E-01
DAV: 29 -0.846583468773E+03 0.13563E-02 -0.39042E-03 3462 0.296E-01 0.212E-01
DAV: 30 -0.846585151934E+03 -0.16832E-02 -0.12784E-03 3183 0.262E-01 0.136E-01
DAV: 31 -0.846588065746E+03 -0.29138E-02 -0.27434E-04 4596 0.549E-01 0.175E-01
DAV: 32 -0.846587981203E+03 0.84542E-04 -0.22817E-03 3057 0.811E-02 0.198E-01
DAV: 33 -0.846586750139E+03 0.12311E-02 -0.32601E-04 4443 0.188E-01 0.152E-01
DAV: 34 -0.846585578678E+03 0.11715E-02 -0.13446E-03 4083 0.227E-01 0.101E-01
DAV: 35 -0.846584976345E+03 0.60233E-03 -0.12061E-03 3948 0.161E-01 0.862E-02
DAV: 36 -0.846584751225E+03 0.22512E-03 -0.65252E-04 3120 0.775E-02 0.845E-02
DAV: 37 -0.846584294441E+03 0.45678E-03 -0.47492E-05 3687 0.888E-02 0.941E-02
DAV: 38 -0.846584128769E+03 0.16567E-03 -0.19244E-04 3129 0.406E-02 0.966E-02
DAV: 39 -0.846584349458E+03 -0.22069E-03 -0.38620E-05 3093 0.376E-02 0.943E-02
DAV: 40 -0.846584756482E+03 -0.40702E-03 0.10927E-06 3003 0.744E-02 0.890E-02
DAV: 41 -0.846584392860E+03 0.36362E-03 0.85996E-07 2976 0.883E-02 0.111E-01
DAV: 42 -0.846584170355E+03 0.22251E-03 -0.19590E-04 3876 0.567E-02 0.127E-01
DAV: 43 -0.846584855570E+03 -0.68521E-03 0.55323E-05 3741 0.127E-01 0.120E-01
DAV: 44 -0.846584710187E+03 0.14538E-03 -0.36697E-05 2778 0.350E-02 0.119E-01
DAV: 45 -0.846584874551E+03 -0.16436E-03 -0.11353E-05 2067 0.312E-02 0.120E-01
DAV: 46 -0.846585235818E+03 -0.36127E-03 0.11072E-05 2499 0.694E-02 0.120E-01
DAV: 47 -0.846586769107E+03 -0.15333E-02 0.34278E-04 4659 0.372E-01 0.104E-01
DAV: 48 -0.846586549484E+03 0.21962E-03 -0.10972E-03 3084 0.775E-02 0.920E-02
DAV: 49 -0.846586533906E+03 0.15577E-04 -0.12261E-04 3147 0.194E-02 0.862E-02
DAV: 50 -0.846586534733E+03 -0.82701E-06 -0.24288E-06 1860 0.314E-03
80 F= -.84658653E+03 E0= -.84660033E+03 d E =-.136473E-01
curvature: -2.37 expect dE=-0.765E-01 dE for cont linesearch -0.225E-03
trial: gam= 0.73065 g(F)= 0.322E-01 g(S)= 0.000E+00 ort = 0.527E-02 (trialstep = 0.393E+00)
search vector abs. value= 0.196E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846592256937E+03 -0.57230E-02 -0.27722E+00 2712 0.310E+00 0.438E-01
DAV: 2 -0.846596111343E+03 -0.38544E-02 -0.57122E-02 3120 0.450E-01 0.226E-01
DAV: 3 -0.846594897991E+03 0.12134E-02 -0.20766E-03 3300 0.206E-01 0.160E-01
DAV: 4 -0.846593828550E+03 0.10694E-02 -0.13211E-03 3876 0.220E-01 0.178E-01
DAV: 5 -0.846591082584E+03 0.27460E-02 -0.46530E-05 4029 0.265E-01 0.170E-01
DAV: 6 -0.846593202287E+03 -0.21197E-02 -0.80065E-04 3363 0.202E-01 0.105E-01
DAV: 7 -0.846593735891E+03 -0.53360E-03 -0.74535E-04 3372 0.885E-02 0.964E-02
DAV: 8 -0.846594893566E+03 -0.11577E-02 -0.13242E-04 4551 0.208E-01 0.766E-02
DAV: 9 -0.846596460509E+03 -0.15669E-02 -0.14420E-03 4380 0.282E-01 0.122E-01
DAV: 10 -0.846597065241E+03 -0.60473E-03 -0.21720E-03 3120 0.107E-01 0.163E-01
DAV: 11 -0.846597179608E+03 -0.11437E-03 -0.13141E-04 3138 0.291E-02 0.165E-01
DAV: 12 -0.846596698810E+03 0.48080E-03 -0.78255E-05 3702 0.904E-02 0.185E-01
DAV: 13 -0.846596702957E+03 -0.41468E-05 -0.45283E-05 2877 0.976E-03
81 F= -.84659670E+03 E0= -.84661047E+03 d E =-.101682E-01
trial-energy change: -0.010168 1 .order -0.010107 -0.014167 -0.006047
step: 0.6649(harm= 0.6857) dis= 0.02371 next Energy= -846.598815 (dE=-0.123E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846596418871E+03 0.27994E-03 -0.13235E+00 2712 0.215E+00 0.352E-01
DAV: 2 -0.846596967253E+03 -0.54838E-03 -0.30236E-02 3129 0.408E-01 0.187E-01
DAV: 3 -0.846595616990E+03 0.13503E-02 -0.40129E-03 3426 0.253E-01 0.135E-01
DAV: 4 -0.846593421941E+03 0.21950E-02 -0.37627E-04 3957 0.231E-01 0.181E-01
DAV: 5 -0.846594490545E+03 -0.10686E-02 -0.13537E-03 3030 0.106E-01 0.170E-01
DAV: 6 -0.846595825370E+03 -0.13348E-02 -0.37879E-04 4434 0.207E-01 0.986E-02
DAV: 7 -0.846597442259E+03 -0.16169E-02 -0.49426E-03 3435 0.246E-01 0.164E-01
DAV: 8 -0.846597991029E+03 -0.54877E-03 -0.10136E-03 3210 0.112E-01 0.156E-01
DAV: 9 -0.846598998641E+03 -0.10076E-02 -0.92862E-05 4317 0.177E-01 0.159E-01
DAV: 10 -0.846600467412E+03 -0.14688E-02 -0.49848E-04 4290 0.224E-01 0.177E-01
DAV: 11 -0.846599386456E+03 0.10810E-02 -0.41957E-04 3285 0.164E-01 0.187E-01
DAV: 12 -0.846599078506E+03 0.30795E-03 -0.16547E-04 3597 0.524E-02 0.180E-01
DAV: 13 -0.846598903709E+03 0.17480E-03 -0.77605E-05 3228 0.354E-02 0.171E-01
DAV: 14 -0.846598200726E+03 0.70298E-03 -0.64302E-06 3021 0.113E-01 0.161E-01
DAV: 15 -0.846594693410E+03 0.35073E-02 -0.30497E-04 4713 0.482E-01 0.191E-01
DAV: 16 -0.846595031656E+03 -0.33825E-03 -0.26129E-03 3084 0.707E-02 0.148E-01
DAV: 17 -0.846594961843E+03 0.69813E-04 -0.49508E-05 3057 0.140E-02 0.155E-01
DAV: 18 -0.846594950052E+03 0.11791E-04 -0.29388E-06 1923 0.322E-03 0.155E-01
DAV: 19 -0.846594993644E+03 -0.43592E-04 0.23174E-09 1752 0.528E-03 0.153E-01
DAV: 20 -0.846595349083E+03 -0.35544E-03 -0.87005E-05 3408 0.454E-02 0.156E-01
DAV: 21 -0.846596289919E+03 -0.94084E-03 -0.77720E-04 3606 0.116E-01 0.191E-01
DAV: 22 -0.846597208279E+03 -0.91836E-03 -0.87170E-04 3462 0.106E-01 0.238E-01
DAV: 23 -0.846597110609E+03 0.97671E-04 -0.21240E-04 3075 0.327E-02 0.245E-01
DAV: 24 -0.846597015957E+03 0.94651E-04 -0.25217E-06 2004 0.177E-02 0.248E-01
DAV: 25 -0.846596880494E+03 0.13546E-03 0.42051E-06 2004 0.324E-02 0.257E-01
DAV: 26 -0.846596920711E+03 -0.40217E-04 -0.30349E-05 2292 0.104E-02 0.262E-01
DAV: 27 -0.846596679334E+03 0.24138E-03 0.84186E-06 2076 0.376E-02 0.273E-01
DAV: 28 -0.846596534995E+03 0.14434E-03 -0.28169E-05 2508 0.162E-02 0.271E-01
DAV: 29 -0.846596525955E+03 0.90401E-05 -0.81516E-06 1779 0.562E-03
82 F= -.84659653E+03 E0= -.84661351E+03 d E =-.999122E-02
curvature: -1.86 expect dE=-0.519E-01 dE for cont linesearch -0.556E-06
trial: gam= 1.05249 g(F)= 0.280E-01 g(S)= 0.000E+00 ort = 0.242E-03 (trialstep = 0.357E+00)
search vector abs. value= 0.246E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846599321738E+03 -0.27867E-02 -0.28584E+00 2712 0.316E+00 0.463E-01
DAV: 2 -0.846600583292E+03 -0.12616E-02 -0.59001E-02 3102 0.538E-01 0.313E-01
DAV: 3 -0.846593261328E+03 0.73220E-02 -0.63010E-03 3624 0.410E-01 0.445E-01
DAV: 4 -0.846598794899E+03 -0.55336E-02 -0.33340E-03 3102 0.251E-01 0.374E-01
DAV: 5 -0.846601558255E+03 -0.27634E-02 -0.33604E-03 4281 0.326E-01 0.186E-01
DAV: 6 -0.846602996867E+03 -0.14386E-02 -0.48307E-03 3075 0.161E-01 0.177E-01
DAV: 7 -0.846604419116E+03 -0.14222E-02 -0.30277E-04 4290 0.205E-01 0.161E-01
DAV: 8 -0.846605400519E+03 -0.98140E-03 -0.43423E-04 3714 0.174E-01 0.154E-01
DAV: 9 -0.846605828621E+03 -0.42810E-03 -0.84649E-04 3138 0.831E-02 0.173E-01
DAV: 10 -0.846605843994E+03 -0.15373E-04 -0.15411E-04 3030 0.225E-02 0.183E-01
DAV: 11 -0.846605439013E+03 0.40498E-03 0.68047E-06 2391 0.754E-02 0.193E-01
DAV: 12 -0.846605629610E+03 -0.19060E-03 -0.36210E-06 1986 0.352E-02 0.187E-01
DAV: 13 -0.846605993541E+03 -0.36393E-03 -0.16168E-06 2427 0.628E-02 0.187E-01
DAV: 14 -0.846602129532E+03 0.38640E-02 0.22244E-04 4407 0.566E-01 0.271E-01
DAV: 15 -0.846603214469E+03 -0.10849E-02 -0.85187E-04 3075 0.135E-01 0.195E-01
DAV: 16 -0.846603423274E+03 -0.20880E-03 -0.31112E-04 3120 0.464E-02 0.206E-01
DAV: 17 -0.846602415627E+03 0.10076E-02 0.11615E-04 3714 0.132E-01 0.244E-01
DAV: 18 -0.846604523975E+03 -0.21083E-02 0.68429E-04 4254 0.313E-01 0.190E-01
DAV: 19 -0.846605351631E+03 -0.82766E-03 -0.85917E-04 3516 0.138E-01 0.181E-01
DAV: 20 -0.846605267577E+03 0.84054E-04 -0.45963E-04 3075 0.462E-02 0.212E-01
DAV: 21 -0.846605543209E+03 -0.27563E-03 -0.94862E-06 2346 0.494E-02 0.205E-01
DAV: 22 -0.846606579273E+03 -0.10361E-02 -0.68469E-05 4155 0.184E-01 0.202E-01
DAV: 23 -0.846606944278E+03 -0.36501E-03 -0.39376E-04 3102 0.637E-02 0.210E-01
DAV: 24 -0.846607015239E+03 -0.70961E-04 -0.14542E-04 3111 0.236E-02 0.224E-01
DAV: 25 -0.846607188579E+03 -0.17334E-03 -0.22064E-06 2076 0.271E-02 0.224E-01
DAV: 26 -0.846607276671E+03 -0.88092E-04 -0.25799E-05 2445 0.148E-02 0.223E-01
DAV: 27 -0.846606116661E+03 0.11600E-02 -0.33924E-06 3516 0.183E-01 0.220E-01
DAV: 28 -0.846605850771E+03 0.26589E-03 -0.25233E-04 3120 0.530E-02 0.214E-01
DAV: 29 -0.846605904783E+03 -0.54012E-04 -0.75706E-05 3021 0.162E-02 0.205E-01
DAV: 30 -0.846605755345E+03 0.14944E-03 0.21343E-06 1959 0.263E-02 0.205E-01
DAV: 31 -0.846606026035E+03 -0.27069E-03 0.20862E-06 2139 0.420E-02 0.211E-01
DAV: 32 -0.846604387139E+03 0.16389E-02 0.65252E-06 4299 0.283E-01 0.243E-01
DAV: 33 -0.846604075896E+03 0.31124E-03 -0.60005E-04 3147 0.619E-02 0.239E-01
DAV: 34 -0.846604044044E+03 0.31852E-04 -0.11988E-04 3120 0.216E-02 0.228E-01
DAV: 35 -0.846604042077E+03 0.19664E-05 -0.22323E-06 1887 0.273E-03
83 F= -.84660404E+03 E0= -.84661987E+03 d E =-.751612E-02
trial-energy change: -0.007516 1 .order -0.007538 -0.010078 -0.004997
step: 0.7083(harm= 0.7083) dis= 0.02870 next Energy= -846.606522 (dE=-0.100E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846601806571E+03 0.22375E-02 -0.27605E+00 2712 0.311E+00 0.442E-01
DAV: 2 -0.846603898752E+03 -0.20922E-02 -0.56454E-02 3111 0.507E-01 0.288E-01
DAV: 3 -0.846599433151E+03 0.44656E-02 -0.59092E-03 3570 0.351E-01 0.354E-01
DAV: 4 -0.846600084746E+03 -0.65159E-03 -0.37270E-03 2985 0.117E-01 0.326E-01
DAV: 5 -0.846602362421E+03 -0.22777E-02 -0.10028E-03 4101 0.208E-01 0.214E-01
DAV: 6 -0.846605282197E+03 -0.29198E-02 -0.88972E-03 3093 0.263E-01 0.295E-01
DAV: 7 -0.846606435598E+03 -0.11534E-02 -0.13352E-03 3210 0.135E-01 0.313E-01
DAV: 8 -0.846607198762E+03 -0.76316E-03 -0.21626E-04 4038 0.125E-01 0.332E-01
DAV: 9 -0.846607851720E+03 -0.65296E-03 -0.36149E-05 4245 0.137E-01 0.335E-01
DAV: 10 -0.846609095993E+03 -0.12443E-02 -0.10239E-04 4488 0.234E-01 0.352E-01
DAV: 11 -0.846609152917E+03 -0.56925E-04 -0.11033E-03 3084 0.545E-02 0.389E-01
DAV: 12 -0.846609193491E+03 -0.40574E-04 -0.22278E-05 2112 0.100E-02 0.389E-01
DAV: 13 -0.846609670132E+03 -0.47664E-03 -0.68936E-05 3318 0.503E-02 0.406E-01
DAV: 14 -0.846611382030E+03 -0.17119E-02 -0.11009E-03 3669 0.132E-01 0.484E-01
DAV: 15 -0.846613898723E+03 -0.25167E-02 -0.67456E-04 4272 0.230E-01 0.559E-01
DAV: 16 -0.846617446654E+03 -0.35479E-02 -0.37721E-03 3417 0.240E-01 0.683E-01
DAV: 17 -0.846615218366E+03 0.22283E-02 -0.12998E-03 3159 0.193E-01 0.686E-01
DAV: 18 -0.846615068938E+03 0.14943E-03 -0.52775E-04 3102 0.372E-02 0.659E-01
DAV: 19 -0.846616289505E+03 -0.12206E-02 -0.61430E-05 3102 0.837E-02 0.680E-01
DAV: 20 -0.846617067113E+03 -0.77761E-03 -0.33258E-04 3048 0.537E-02 0.696E-01
DAV: 21 -0.846614328460E+03 0.27387E-02 -0.35190E-04 4164 0.179E-01 0.635E-01
DAV: 22 -0.846605937141E+03 0.83913E-02 -0.79474E-03 4434 0.719E-01 0.379E-01
DAV: 23 -0.846603898044E+03 0.20391E-02 -0.14096E-02 3273 0.393E-01 0.287E-01
DAV: 24 -0.846602469115E+03 0.14289E-02 -0.39359E-03 3282 0.200E-01 0.292E-01
DAV: 25 -0.846603583529E+03 -0.11144E-02 -0.48324E-04 3075 0.104E-01 0.234E-01
DAV: 26 -0.846605173130E+03 -0.15896E-02 -0.45154E-04 4173 0.171E-01 0.239E-01
DAV: 27 -0.846606134378E+03 -0.96125E-03 -0.12395E-03 3210 0.115E-01 0.279E-01
DAV: 28 -0.846605819092E+03 0.31529E-03 -0.22591E-04 3093 0.526E-02 0.292E-01
DAV: 29 -0.846604794361E+03 0.10247E-02 -0.20142E-04 3948 0.108E-01 0.285E-01
DAV: 30 -0.846604805680E+03 -0.11319E-04 -0.27010E-04 3084 0.286E-02 0.268E-01
DAV: 31 -0.846604766912E+03 0.38768E-04 -0.82545E-06 2022 0.582E-03 0.265E-01
DAV: 32 -0.846604843447E+03 -0.76535E-04 -0.14739E-06 1995 0.126E-02 0.256E-01
DAV: 33 -0.846605188786E+03 -0.34534E-03 0.23878E-05 2112 0.543E-02 0.228E-01
DAV: 34 -0.846605391448E+03 -0.20266E-03 -0.21384E-05 2544 0.288E-02 0.219E-01
DAV: 35 -0.846605558654E+03 -0.16721E-03 -0.22874E-05 2517 0.232E-02 0.220E-01
DAV: 36 -0.846605675774E+03 -0.11712E-03 -0.19034E-06 1995 0.194E-02 0.217E-01
DAV: 37 -0.846605910308E+03 -0.23453E-03 0.11903E-05 2058 0.423E-02 0.205E-01
DAV: 38 -0.846606119337E+03 -0.20903E-03 -0.70853E-05 3246 0.494E-02 0.177E-01
DAV: 39 -0.846606342024E+03 -0.22269E-03 -0.19102E-05 2688 0.454E-02 0.163E-01
DAV: 40 -0.846606512685E+03 -0.17066E-03 -0.57227E-05 2940 0.319E-02 0.168E-01
DAV: 41 -0.846606521959E+03 -0.92738E-05 -0.29856E-05 2481 0.102E-02
84 F= -.84660652E+03 E0= -.84662097E+03 d E =-.999600E-02
curvature: -3.08 expect dE=-0.113E+00 dE for cont linesearch -0.824E-05
trial: gam= 1.13994 g(F)= 0.366E-01 g(S)= 0.000E+00 ort =-0.811E-03 (trialstep = 0.297E+00)
search vector abs. value= 0.354E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846609044378E+03 -0.25317E-02 -0.31635E+00 2712 0.330E+00 0.447E-01
DAV: 2 -0.846612949216E+03 -0.39048E-02 -0.64473E-02 3111 0.504E-01 0.269E-01
DAV: 3 -0.846610777265E+03 0.21720E-02 -0.49844E-03 3516 0.284E-01 0.273E-01
DAV: 4 -0.846608224345E+03 0.25529E-02 -0.16241E-03 3453 0.188E-01 0.270E-01
DAV: 5 -0.846610825438E+03 -0.26011E-02 -0.15231E-04 3534 0.184E-01 0.195E-01
DAV: 6 -0.846612039702E+03 -0.12143E-02 -0.22055E-03 3390 0.159E-01 0.137E-01
DAV: 7 -0.846613474087E+03 -0.14344E-02 -0.95820E-04 3813 0.205E-01 0.119E-01
DAV: 8 -0.846614572615E+03 -0.10985E-02 -0.29027E-04 3507 0.201E-01 0.112E-01
DAV: 9 -0.846615417693E+03 -0.84508E-03 -0.88259E-04 3264 0.163E-01 0.129E-01
DAV: 10 -0.846615385076E+03 0.32617E-04 -0.81246E-04 3057 0.549E-02 0.153E-01
DAV: 11 -0.846615025830E+03 0.35925E-03 -0.46033E-07 2490 0.654E-02 0.150E-01
DAV: 12 -0.846614621882E+03 0.40395E-03 -0.99493E-05 3552 0.750E-02 0.143E-01
DAV: 13 -0.846614432958E+03 0.18892E-03 -0.15607E-04 3273 0.443E-02 0.133E-01
DAV: 14 -0.846614322757E+03 0.11020E-03 -0.30421E-05 2679 0.251E-02 0.132E-01
DAV: 15 -0.846614267137E+03 0.55620E-04 -0.14982E-05 2085 0.138E-02 0.130E-01
DAV: 16 -0.846614248771E+03 0.18366E-04 -0.50992E-06 1725 0.601E-03 0.130E-01
DAV: 17 -0.846614417577E+03 -0.16881E-03 0.59340E-06 1995 0.332E-02 0.125E-01
DAV: 18 -0.846616793431E+03 -0.23759E-02 0.10333E-03 4344 0.458E-01 0.131E-01
DAV: 19 -0.846617559262E+03 -0.76583E-03 -0.16079E-03 3147 0.109E-01 0.153E-01
DAV: 20 -0.846617426075E+03 0.13319E-03 -0.36525E-04 3111 0.401E-02 0.167E-01
DAV: 21 -0.846615730079E+03 0.16960E-02 -0.16895E-04 4389 0.264E-01 0.142E-01
DAV: 22 -0.846605743856E+03 0.99862E-02 0.28373E-03 4740 0.992E-01 0.430E-01
DAV: 23 -0.846605717540E+03 0.26317E-04 -0.10166E-02 3120 0.141E-01 0.390E-01
DAV: 24 -0.846606135077E+03 -0.41754E-03 -0.15661E-04 3165 0.363E-02 0.364E-01
DAV: 25 -0.846604767769E+03 0.13673E-02 0.32288E-05 2670 0.584E-02 0.416E-01
DAV: 26 -0.846604191742E+03 0.57603E-03 -0.70927E-05 2877 0.255E-02 0.426E-01
DAV: 27 -0.846604390975E+03 -0.19923E-03 -0.10626E-05 1860 0.133E-02 0.416E-01
DAV: 28 -0.846603715417E+03 0.67556E-03 0.14759E-05 1986 0.264E-02 0.438E-01
DAV: 29 -0.846604605763E+03 -0.89035E-03 0.19340E-05 2472 0.479E-02 0.404E-01
DAV: 30 -0.846605251200E+03 -0.64544E-03 -0.23905E-04 3111 0.420E-02 0.392E-01
DAV: 31 -0.846605343949E+03 -0.92748E-04 -0.34685E-05 2715 0.121E-02 0.389E-01
DAV: 32 -0.846606013065E+03 -0.66912E-03 0.17437E-05 2022 0.283E-02 0.363E-01
DAV: 33 -0.846606338889E+03 -0.32582E-03 -0.18590E-04 3084 0.336E-02 0.347E-01
DAV: 34 -0.846606415590E+03 -0.76701E-04 -0.29130E-05 2589 0.104E-02 0.345E-01
DAV: 35 -0.846606792210E+03 -0.37662E-03 0.45727E-06 1986 0.176E-02 0.330E-01
DAV: 36 -0.846606792931E+03 -0.72060E-06 -0.26481E-05 2616 0.202E-02
85 F= -.84660679E+03 E0= -.84663305E+03 d E =-.270972E-03
trial-energy change: -0.000271 1 .order -0.007854 -0.010581 -0.005126
step: 0.5752(harm= 0.5752) dis= 0.02496 next Energy= -846.616784 (dE=-0.103E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846603988904E+03 0.28033E-02 -0.27856E+00 2712 0.310E+00 0.520E-01
DAV: 2 -0.846588472633E+03 0.15516E-01 -0.44822E-02 3183 0.845E-01 0.552E-01
DAV: 3 -0.846584141865E+03 0.43308E-02 -0.30844E-02 3228 0.424E-01 0.381E-01
DAV: 4 -0.846582581429E+03 0.15604E-02 -0.11196E-02 3192 0.245E-01 0.278E-01
DAV: 5 -0.846581562791E+03 0.10186E-02 -0.44620E-03 3219 0.151E-01 0.152E-01
DAV: 6 -0.846581797304E+03 -0.23451E-03 -0.66169E-03 4047 0.285E-01 0.341E-01
DAV: 7 -0.846580367224E+03 0.14301E-02 -0.88191E-03 3489 0.191E-01 0.964E-02
DAV: 8 -0.846580310877E+03 0.56346E-04 -0.11152E-03 3111 0.116E-01 0.472E-02
DAV: 9 -0.846580294675E+03 0.16202E-04 -0.45905E-04 3111 0.456E-02 0.352E-02
DAV: 10 -0.846580267100E+03 0.27576E-04 -0.69521E-05 2940 0.355E-02 0.179E-02
DAV: 11 -0.846580256973E+03 0.10127E-04 -0.63256E-05 2895 0.311E-02 0.102E-02
DAV: 12 -0.846580265983E+03 -0.90097E-05 -0.39551E-05 2814 0.149E-02
86 F= -.84658027E+03 E0= -.84662641E+03 d E =0.262560E-01
curvature: -2.86 expect dE=-0.826E-01 dE for cont linesearch -0.137E-05
trial: gam= 0.76442 g(F)= 0.289E-01 g(S)= 0.000E+00 ort =-0.413E-03 (trialstep = 0.352E+00)
search vector abs. value= 0.235E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846581935001E+03 -0.16780E-02 -0.28643E+00 2730 0.316E+00 0.427E-01
DAV: 2 -0.846587285478E+03 -0.53505E-02 -0.60970E-02 3102 0.422E-01 0.215E-01
DAV: 3 -0.846587581514E+03 -0.29604E-03 -0.43988E-03 3276 0.142E-01 0.278E-01
DAV: 4 -0.846586865600E+03 0.71591E-03 -0.16206E-03 3561 0.130E-01 0.147E-01
DAV: 5 -0.846586874174E+03 -0.85736E-05 -0.13690E-03 3084 0.748E-02 0.382E-02
DAV: 6 -0.846586902587E+03 -0.28414E-04 -0.30041E-04 3111 0.356E-02 0.348E-02
DAV: 7 -0.846586899967E+03 0.26203E-05 -0.66979E-05 2814 0.196E-02
87 F= -.84658690E+03 E0= -.84663251E+03 d E =-.663398E-02
trial-energy change: -0.006634 1 .order -0.006599 -0.010085 -0.003113
step: 0.5096(harm= 0.5096) dis= 0.01758 next Energy= -846.587560 (dE=-0.729E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846586597099E+03 0.30549E-03 -0.57101E-01 2748 0.141E+00 0.196E-01
DAV: 2 -0.846587694564E+03 -0.10975E-02 -0.12421E-02 3102 0.191E-01 0.955E-02
DAV: 3 -0.846587762297E+03 -0.67733E-04 -0.74515E-04 3258 0.641E-02 0.123E-01
DAV: 4 -0.846587621566E+03 0.14073E-03 -0.44009E-04 3399 0.597E-02 0.659E-02
DAV: 5 -0.846587631377E+03 -0.98110E-05 -0.28571E-04 3048 0.349E-02 0.181E-02
DAV: 6 -0.846587639548E+03 -0.81712E-05 -0.68164E-05 3102 0.170E-02
88 F= -.84658764E+03 E0= -.84663292E+03 d E =-.737357E-02
curvature: -2.09 expect dE=-0.418E-01 dE for cont linesearch -0.623E-06
trial: gam= 0.53965 g(F)= 0.200E-01 g(S)= 0.000E+00 ort = 0.265E-03 (trialstep = 0.384E+00)
search vector abs. value= 0.888E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846591019880E+03 -0.33885E-02 -0.13300E+00 2712 0.219E+00 0.298E-01
DAV: 2 -0.846593764399E+03 -0.27445E-02 -0.30831E-02 3138 0.301E-01 0.181E-01
DAV: 3 -0.846594168460E+03 -0.40406E-03 -0.29948E-03 3975 0.135E-01 0.265E-01
DAV: 4 -0.846593331551E+03 0.83691E-03 -0.29836E-03 3570 0.103E-01 0.845E-02
DAV: 5 -0.846593551704E+03 -0.22015E-03 -0.10475E-03 3147 0.764E-02 0.101E-01
DAV: 6 -0.846593425351E+03 0.12635E-03 -0.51194E-04 3237 0.502E-02 0.251E-02
DAV: 7 -0.846593446581E+03 -0.21231E-04 -0.90129E-05 3057 0.184E-02 0.149E-02
DAV: 8 -0.846593454076E+03 -0.74950E-05 -0.13982E-05 2157 0.817E-03
89 F= -.84659345E+03 E0= -.84663865E+03 d E =-.581453E-02
trial-energy change: -0.005815 1 .order -0.005811 -0.007718 -0.003904
step: 0.7765(harm= 0.7765) dis= 0.01671 next Energy= -846.595448 (dE=-0.781E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846592945735E+03 0.50085E-03 -0.13920E+00 2724 0.224E+00 0.304E-01
DAV: 2 -0.846595788021E+03 -0.28423E-02 -0.32021E-02 3129 0.307E-01 0.182E-01
DAV: 3 -0.846596151561E+03 -0.36354E-03 -0.30548E-03 3984 0.131E-01 0.261E-01
DAV: 4 -0.846595354422E+03 0.79714E-03 -0.30688E-03 3606 0.102E-01 0.876E-02
DAV: 5 -0.846595565091E+03 -0.21067E-03 -0.10476E-03 3156 0.780E-02 0.103E-01
DAV: 6 -0.846595430880E+03 0.13421E-03 -0.51453E-04 3246 0.523E-02 0.252E-02
DAV: 7 -0.846595453531E+03 -0.22651E-04 -0.95530E-05 3057 0.190E-02 0.149E-02
DAV: 8 -0.846595461299E+03 -0.77672E-05 -0.13974E-05 2175 0.823E-03
90 F= -.84659546E+03 E0= -.84664068E+03 d E =-.782175E-02
curvature: -1.71 expect dE=-0.396E-01 dE for cont linesearch -0.328E-07
trial: gam= 1.17805 g(F)= 0.231E-01 g(S)= 0.000E+00 ort = 0.412E-04 (trialstep = 0.280E+00)
search vector abs. value= 0.146E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846598282009E+03 -0.28285E-02 -0.13042E+00 2712 0.216E+00 0.271E-01
DAV: 2 -0.846600958263E+03 -0.26763E-02 -0.29050E-02 3111 0.299E-01 0.200E-01
DAV: 3 -0.846601341242E+03 -0.38298E-03 -0.32785E-03 3849 0.159E-01 0.275E-01
DAV: 4 -0.846600409408E+03 0.93183E-03 -0.26381E-03 3390 0.105E-01 0.729E-02
DAV: 5 -0.846600605409E+03 -0.19600E-03 -0.95711E-04 3066 0.658E-02 0.792E-02
DAV: 6 -0.846600538322E+03 0.67087E-04 -0.33659E-04 3228 0.375E-02 0.259E-02
DAV: 7 -0.846600548030E+03 -0.97078E-05 -0.44881E-05 3021 0.144E-02
91 F= -.84660055E+03 E0= -.84664607E+03 d E =-.508673E-02
trial-energy change: -0.005087 1 .order -0.005083 -0.006495 -0.003671
step: 0.6446(harm= 0.6446) dis= 0.01598 next Energy= -846.602930 (dE=-0.747E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846599038799E+03 0.14995E-02 -0.22032E+00 2712 0.280E+00 0.353E-01
DAV: 2 -0.846603530394E+03 -0.44916E-02 -0.49098E-02 3129 0.387E-01 0.252E-01
DAV: 3 -0.846604245525E+03 -0.71513E-03 -0.64277E-03 3795 0.202E-01 0.357E-01
DAV: 4 -0.846602655616E+03 0.15899E-02 -0.60552E-03 3489 0.137E-01 0.959E-02
DAV: 5 -0.846602979219E+03 -0.32360E-03 -0.16767E-03 3057 0.885E-02 0.110E-01
DAV: 6 -0.846602845215E+03 0.13400E-03 -0.63203E-04 3219 0.508E-02 0.367E-02
DAV: 7 -0.846602858583E+03 -0.13368E-04 -0.87054E-05 3075 0.204E-02 0.220E-02
DAV: 8 -0.846602860219E+03 -0.16359E-05 -0.32913E-05 2715 0.178E-02
92 F= -.84660286E+03 E0= -.84664912E+03 d E =-.739892E-02
curvature: -2.04 expect dE=-0.388E-01 dE for cont linesearch -0.377E-07
trial: gam= 0.82660 g(F)= 0.190E-01 g(S)= 0.000E+00 ort =-0.521E-04 (trialstep = 0.353E+00)
search vector abs. value= 0.119E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846604144052E+03 -0.12855E-02 -0.17321E+00 2712 0.248E+00 0.310E-01
DAV: 2 -0.846607539826E+03 -0.33958E-02 -0.38269E-02 3138 0.331E-01 0.162E-01
DAV: 3 -0.846607625290E+03 -0.85465E-04 -0.27680E-03 3381 0.918E-02 0.201E-01
DAV: 4 -0.846607332579E+03 0.29271E-03 -0.12180E-03 3579 0.823E-02 0.116E-01
DAV: 5 -0.846607447826E+03 -0.11525E-03 -0.11254E-03 3192 0.849E-02 0.109E-01
DAV: 6 -0.846607300277E+03 0.14755E-03 -0.55628E-04 3246 0.582E-02 0.232E-02
DAV: 7 -0.846607324331E+03 -0.24054E-04 -0.87873E-05 3111 0.191E-02 0.165E-02
DAV: 8 -0.846607327821E+03 -0.34904E-05 -0.19879E-05 2418 0.101E-02
93 F= -.84660733E+03 E0= -.84665383E+03 d E =-.446760E-02
trial-energy change: -0.004468 1 .order -0.004491 -0.006705 -0.002276
step: 0.5347(harm= 0.5347) dis= 0.01140 next Energy= -846.607936 (dE=-0.508E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846607076045E+03 0.24829E-03 -0.45780E-01 2712 0.127E+00 0.160E-01
DAV: 2 -0.846607983298E+03 -0.90725E-03 -0.10164E-02 3138 0.171E-01 0.870E-02
DAV: 3 -0.846608027562E+03 -0.44265E-04 -0.90452E-04 3453 0.520E-02 0.115E-01
DAV: 4 -0.846607916037E+03 0.11153E-03 -0.39580E-04 3426 0.455E-02 0.578E-02
DAV: 5 -0.846607957166E+03 -0.41129E-04 -0.26963E-04 3219 0.438E-02 0.569E-02
DAV: 6 -0.846607918455E+03 0.38711E-04 -0.14935E-04 3210 0.308E-02 0.119E-02
DAV: 7 -0.846607925454E+03 -0.69987E-05 -0.24176E-05 2481 0.102E-02
94 F= -.84660793E+03 E0= -.84665451E+03 d E =-.506523E-02
curvature: -1.68 expect dE=-0.195E-01 dE for cont linesearch -0.217E-09
trial: gam= 0.57623 g(F)= 0.116E-01 g(S)= 0.000E+00 ort = 0.393E-05 (trialstep = 0.389E+00)
search vector abs. value= 0.511E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846609127593E+03 -0.12091E-02 -0.10010E+00 2712 0.188E+00 0.249E-01
DAV: 2 -0.846611062694E+03 -0.19351E-02 -0.22495E-02 3120 0.258E-01 0.114E-01
DAV: 3 -0.846610972261E+03 0.90433E-04 -0.63997E-04 3147 0.592E-02 0.813E-02
DAV: 4 -0.846611019936E+03 -0.47675E-04 -0.59239E-04 3705 0.656E-02 0.946E-02
DAV: 5 -0.846610970216E+03 0.49719E-04 -0.59356E-04 3255 0.607E-02 0.842E-02
DAV: 6 -0.846610911093E+03 0.59124E-04 -0.26405E-04 3183 0.329E-02 0.224E-02
DAV: 7 -0.846610923883E+03 -0.12790E-04 -0.37764E-05 2913 0.129E-02 0.140E-02
DAV: 8 -0.846610923997E+03 -0.11416E-06 -0.95455E-06 1995 0.729E-03
95 F= -.84661092E+03 E0= -.84665706E+03 d E =-.299854E-02
trial-energy change: -0.002999 1 .order -0.002980 -0.004531 -0.001429
step: 0.5690(harm= 0.5690) dis= 0.00698 next Energy= -846.611235 (dE=-0.331E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846610883632E+03 0.40250E-04 -0.21275E-01 2712 0.867E-01 0.116E-01
DAV: 2 -0.846611300308E+03 -0.41668E-03 -0.48331E-03 3120 0.120E-01 0.526E-02
DAV: 3 -0.846611278519E+03 0.21789E-04 -0.14359E-04 3156 0.274E-02 0.378E-02
DAV: 4 -0.846611280533E+03 -0.20138E-05 -0.12687E-04 2949 0.277E-02 0.374E-02
DAV: 5 -0.846611268513E+03 0.12020E-04 -0.76783E-05 2940 0.250E-02 0.251E-02
DAV: 6 -0.846611264205E+03 0.43078E-05 -0.39007E-05 2265 0.137E-02
96 F= -.84661126E+03 E0= -.84665712E+03 d E =-.333875E-02
curvature: -1.25 expect dE=-0.842E-02 dE for cont linesearch -0.665E-07
trial: gam= 0.58292 g(F)= 0.673E-02 g(S)= 0.000E+00 ort = 0.521E-04 (trialstep = 0.425E+00)
search vector abs. value= 0.242E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846612251781E+03 -0.98327E-03 -0.57375E-01 2712 0.142E+00 0.195E-01
DAV: 2 -0.846613374484E+03 -0.11227E-02 -0.12946E-02 3129 0.195E-01 0.964E-02
DAV: 3 -0.846613465339E+03 -0.90855E-04 -0.96411E-04 3399 0.726E-02 0.142E-01
DAV: 4 -0.846613251120E+03 0.21422E-03 -0.41186E-04 3435 0.597E-02 0.594E-02
DAV: 5 -0.846613259716E+03 -0.85955E-05 -0.26739E-04 3030 0.382E-02 0.181E-02
DAV: 6 -0.846613263420E+03 -0.37044E-05 -0.66647E-05 3129 0.173E-02
97 F= -.84661326E+03 E0= -.84665901E+03 d E =-.199921E-02
trial-energy change: -0.001999 1 .order -0.001976 -0.002877 -0.001075
step: 0.6791(harm= 0.6791) dis= 0.00582 next Energy= -846.613560 (dE=-0.230E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846613218645E+03 0.41071E-04 -0.20419E-01 2712 0.848E-01 0.120E-01
DAV: 2 -0.846613625840E+03 -0.40720E-03 -0.47012E-03 3129 0.118E-01 0.580E-02
DAV: 3 -0.846613666590E+03 -0.40750E-04 -0.35252E-04 3309 0.459E-02 0.877E-02
DAV: 4 -0.846613581605E+03 0.84984E-04 -0.18251E-04 3021 0.370E-02 0.353E-02
DAV: 5 -0.846613588620E+03 -0.70150E-05 -0.10106E-04 2985 0.236E-02 0.971E-03
DAV: 6 -0.846613590139E+03 -0.15185E-05 -0.18474E-05 2265 0.944E-03
98 F= -.84661359E+03 E0= -.84665933E+03 d E =-.232593E-02
curvature: -1.21 expect dE=-0.751E-02 dE for cont linesearch -0.148E-06
trial: gam= 0.92489 g(F)= 0.619E-02 g(S)= 0.000E+00 ort =-0.542E-04 (trialstep = 0.430E+00)
search vector abs. value= 0.268E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846613981661E+03 -0.39304E-03 -0.68629E-01 2712 0.155E+00 0.198E-01
DAV: 2 -0.846615356270E+03 -0.13746E-02 -0.15543E-02 3138 0.212E-01 0.107E-01
DAV: 3 -0.846615404477E+03 -0.48207E-04 -0.13467E-03 3453 0.688E-02 0.147E-01
DAV: 4 -0.846615213935E+03 0.19054E-03 -0.58300E-04 3489 0.552E-02 0.671E-02
DAV: 5 -0.846615273984E+03 -0.60048E-04 -0.36646E-04 3192 0.545E-02 0.693E-02
DAV: 6 -0.846615207197E+03 0.66787E-04 -0.21535E-04 3264 0.371E-02 0.144E-02
DAV: 7 -0.846615214952E+03 -0.77555E-05 -0.39987E-05 3066 0.137E-02
99 F= -.84661521E+03 E0= -.84666134E+03 d E =-.162481E-02
trial-energy change: -0.001625 1 .order -0.001600 -0.002640 -0.000560
step: 0.5456(harm= 0.5456) dis= 0.00536 next Energy= -846.615265 (dE=-0.167E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846615196973E+03 0.10223E-04 -0.49740E-02 2736 0.419E-01 0.562E-02
DAV: 2 -0.846615301217E+03 -0.10424E-03 -0.11896E-03 3120 0.589E-02 0.312E-02
DAV: 3 -0.846615310040E+03 -0.88230E-05 -0.12850E-04 2580 0.238E-02 0.491E-02
DAV: 4 -0.846615284108E+03 0.25932E-04 -0.60049E-05 2013 0.174E-02 0.165E-02
DAV: 5 -0.846615289258E+03 -0.51504E-05 -0.27701E-05 2265 0.171E-02
100 F= -.84661529E+03 E0= -.84666167E+03 d E =-.169912E-02
curvature: -1.19 expect dE=-0.491E-02 dE for cont linesearch -0.341E-06
trial: gam= 0.64654 g(F)= 0.413E-02 g(S)= 0.000E+00 ort = 0.876E-04 (trialstep = 0.453E+00)
search vector abs. value= 0.154E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846615674068E+03 -0.38996E-03 -0.47806E-01 2712 0.129E+00 0.169E-01
DAV: 2 -0.846616635317E+03 -0.96125E-03 -0.10632E-02 3120 0.177E-01 0.100E-01
DAV: 3 -0.846616825628E+03 -0.19031E-03 -0.10494E-03 3921 0.833E-02 0.169E-01
DAV: 4 -0.846616476772E+03 0.34886E-03 -0.10840E-03 3435 0.636E-02 0.428E-02
DAV: 5 -0.846616542591E+03 -0.65819E-04 -0.27596E-04 3057 0.371E-02 0.408E-02
DAV: 6 -0.846616524557E+03 0.18034E-04 -0.11057E-04 3012 0.225E-02 0.132E-02
DAV: 7 -0.846616526836E+03 -0.22796E-05 -0.13066E-05 2058 0.810E-03
101 F= -.84661653E+03 E0= -.84666304E+03 d E =-.123758E-02
trial-energy change: -0.001238 1 .order -0.001232 -0.001896 -0.000569
step: 0.6474(harm= 0.6474) dis= 0.00393 next Energy= -846.616644 (dE=-0.135E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846616499420E+03 0.25137E-04 -0.88389E-02 2712 0.557E-01 0.738E-02
DAV: 2 -0.846616681220E+03 -0.18180E-03 -0.19944E-03 3120 0.762E-02 0.404E-02
DAV: 3 -0.846616714287E+03 -0.33068E-04 -0.21617E-04 3120 0.339E-02 0.698E-02
DAV: 4 -0.846616655132E+03 0.59155E-04 -0.17748E-04 2103 0.264E-02 0.187E-02
DAV: 5 -0.846616665825E+03 -0.10693E-04 -0.46707E-05 2904 0.148E-02 0.104E-02
DAV: 6 -0.846616665485E+03 0.34038E-06 -0.11695E-05 1995 0.749E-03
102 F= -.84661667E+03 E0= -.84666325E+03 d E =-.137623E-02
curvature: -1.19 expect dE=-0.411E-02 dE for cont linesearch -0.136E-08
trial: gam= 0.81281 g(F)= 0.344E-02 g(S)= 0.000E+00 ort =-0.420E-05 (trialstep = 0.492E+00)
search vector abs. value= 0.136E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846616875352E+03 -0.20953E-03 -0.49363E-01 2712 0.131E+00 0.158E-01
DAV: 2 -0.846617833900E+03 -0.95855E-03 -0.10746E-02 3120 0.173E-01 0.742E-02
DAV: 3 -0.846617799299E+03 0.34600E-04 -0.30136E-04 3147 0.355E-02 0.614E-02
DAV: 4 -0.846617814211E+03 -0.14912E-04 -0.39473E-04 3417 0.351E-02 0.753E-02
DAV: 5 -0.846617776895E+03 0.37316E-04 -0.19900E-04 3120 0.416E-02 0.430E-02
DAV: 6 -0.846617761160E+03 0.15735E-04 -0.96885E-05 3030 0.245E-02 0.122E-02
DAV: 7 -0.846617761985E+03 -0.82413E-06 -0.13779E-05 2103 0.939E-03
103 F= -.84661776E+03 E0= -.84666395E+03 d E =-.109650E-02
trial-energy change: -0.001096 1 .order -0.001082 -0.001692 -0.000472
step: 0.6821(harm= 0.6821) dis= 0.00402 next Energy= -846.617838 (dE=-0.117E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846617716563E+03 0.44598E-04 -0.73748E-02 2712 0.506E-01 0.632E-02
DAV: 2 -0.846617861056E+03 -0.14449E-03 -0.16556E-03 3111 0.684E-02 0.296E-02
DAV: 3 -0.846617856417E+03 0.46396E-05 -0.60957E-05 2607 0.176E-02
104 F= -.84661786E+03 E0= -.84666386E+03 d E =-.119093E-02
curvature: -1.35 expect dE=-0.422E-02 dE for cont linesearch -0.486E-07
trial: gam= 0.88712 g(F)= 0.312E-02 g(S)= 0.000E+00 ort = 0.221E-04 (trialstep = 0.520E+00)
search vector abs. value= 0.139E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846617786230E+03 0.74827E-04 -0.63146E-01 2712 0.148E+00 0.184E-01
DAV: 2 -0.846619126085E+03 -0.13399E-02 -0.14210E-02 3120 0.208E-01 0.155E-01
DAV: 3 -0.846619231268E+03 -0.10518E-03 -0.33037E-03 3858 0.109E-01 0.201E-01
DAV: 4 -0.846618793239E+03 0.43803E-03 -0.47272E-04 3237 0.708E-02 0.495E-02
DAV: 5 -0.846618858980E+03 -0.65741E-04 -0.36395E-04 3021 0.399E-02 0.173E-02
DAV: 6 -0.846618862612E+03 -0.36321E-05 -0.62238E-05 3093 0.169E-02
105 F= -.84661886E+03 E0= -.84666490E+03 d E =-.100620E-02
trial-energy change: -0.001006 1 .order -0.000978 -0.001634 -0.000323
step: 0.6482(harm= 0.6482) dis= 0.00448 next Energy= -846.618874 (dE=-0.102E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846618835209E+03 0.23771E-04 -0.38399E-02 2712 0.366E-01 0.490E-02
DAV: 2 -0.846618916268E+03 -0.81059E-04 -0.89231E-04 3120 0.512E-02 0.246E-02
DAV: 3 -0.846618929329E+03 -0.13061E-04 -0.71871E-05 2292 0.210E-02 0.418E-02
DAV: 4 -0.846618908491E+03 0.20838E-04 -0.41754E-05 1914 0.164E-02 0.128E-02
DAV: 5 -0.846618914754E+03 -0.62626E-05 -0.20539E-05 2112 0.967E-03
106 F= -.84661891E+03 E0= -.84666498E+03 d E =-.105834E-02
curvature: -1.43 expect dE=-0.472E-02 dE for cont linesearch -0.114E-06
trial: gam= 1.04589 g(F)= 0.329E-02 g(S)= 0.000E+00 ort =-0.332E-04 (trialstep = 0.412E+00)
search vector abs. value= 0.184E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846619060824E+03 -0.15233E-03 -0.47372E-01 2712 0.128E+00 0.156E-01
DAV: 2 -0.846620134750E+03 -0.10739E-02 -0.11320E-02 3111 0.179E-01 0.161E-01
DAV: 3 -0.846620033131E+03 0.10162E-03 -0.28455E-03 3759 0.862E-02 0.147E-01
DAV: 4 -0.846619863722E+03 0.16941E-03 -0.43716E-04 3183 0.577E-02 0.573E-02
DAV: 5 -0.846619877947E+03 -0.14225E-04 -0.24014E-04 3138 0.402E-02 0.421E-02
DAV: 6 -0.846619863535E+03 0.14412E-04 -0.12259E-04 3102 0.254E-02 0.114E-02
DAV: 7 -0.846619865770E+03 -0.22351E-05 -0.25086E-05 2553 0.107E-02
107 F= -.84661987E+03 E0= -.84666627E+03 d E =-.951017E-03
trial-energy change: -0.000951 1 .order -0.000928 -0.001341 -0.000514
step: 0.6679(harm= 0.6679) dis= 0.00522 next Energy= -846.620003 (dE=-0.109E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846619702384E+03 0.16115E-03 -0.18366E-01 2712 0.796E-01 0.990E-02
DAV: 2 -0.846620123676E+03 -0.42129E-03 -0.44696E-03 3111 0.112E-01 0.103E-01
DAV: 3 -0.846620082439E+03 0.41237E-04 -0.11056E-03 3624 0.555E-02 0.950E-02
DAV: 4 -0.846620010680E+03 0.71758E-04 -0.18876E-04 2850 0.367E-02 0.363E-02
DAV: 5 -0.846620015113E+03 -0.44332E-05 -0.96020E-05 2742 0.257E-02
108 F= -.84662002E+03 E0= -.84666670E+03 d E =-.110036E-02
curvature: -1.89 expect dE=-0.535E-02 dE for cont linesearch -0.356E-06
trial: gam= 0.84725 g(F)= 0.283E-02 g(S)= 0.000E+00 ort = 0.589E-04 (trialstep = 0.463E+00)
search vector abs. value= 0.162E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846619875679E+03 0.13500E-03 -0.53092E-01 2712 0.135E+00 0.169E-01
DAV: 2 -0.846620907865E+03 -0.10322E-02 -0.11506E-02 3138 0.180E-01 0.109E-01
DAV: 3 -0.846621030465E+03 -0.12260E-03 -0.17853E-03 4074 0.731E-02 0.169E-01
DAV: 4 -0.846620750051E+03 0.28041E-03 -0.57546E-04 3534 0.580E-02 0.533E-02
DAV: 5 -0.846620818484E+03 -0.68433E-04 -0.29723E-04 3066 0.447E-02 0.550E-02
DAV: 6 -0.846620783802E+03 0.34682E-04 -0.16518E-04 3174 0.300E-02 0.124E-02
DAV: 7 -0.846620788897E+03 -0.50951E-05 -0.26235E-05 2643 0.104E-02
109 F= -.84662079E+03 E0= -.84666751E+03 d E =-.773784E-03
trial-energy change: -0.000774 1 .order -0.000776 -0.001335 -0.000218
step: 0.5531(harm= 0.5531) dis= 0.00400 next Energy= -846.620813 (dE=-0.797E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846620778553E+03 0.52488E-05 -0.20443E-02 2730 0.266E-01 0.354E-02
DAV: 2 -0.846620820903E+03 -0.42349E-04 -0.46448E-04 3102 0.361E-02 0.195E-02
DAV: 3 -0.846620824018E+03 -0.31152E-05 -0.51053E-05 2175 0.124E-02
110 F= -.84662082E+03 E0= -.84666751E+03 d E =-.808905E-03
curvature: -1.55 expect dE=-0.340E-02 dE for cont linesearch -0.920E-06
trial: gam= 0.69951 g(F)= 0.220E-02 g(S)= 0.000E+00 ort = 0.979E-04 (trialstep = 0.481E+00)
search vector abs. value= 0.102E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846620805670E+03 0.15232E-04 -0.38244E-01 2712 0.115E+00 0.150E-01
DAV: 2 -0.846621711489E+03 -0.90582E-03 -0.93449E-03 3120 0.166E-01 0.162E-01
DAV: 3 -0.846621602928E+03 0.10856E-03 -0.27549E-03 3678 0.851E-02 0.143E-01
DAV: 4 -0.846621437109E+03 0.16582E-03 -0.41815E-04 3111 0.576E-02 0.535E-02
DAV: 5 -0.846621454831E+03 -0.17722E-04 -0.24653E-04 3093 0.386E-02 0.416E-02
DAV: 6 -0.846621437227E+03 0.17604E-04 -0.11819E-04 3102 0.260E-02 0.101E-02
DAV: 7 -0.846621438385E+03 -0.11575E-05 -0.22681E-05 2526 0.111E-02
111 F= -.84662144E+03 E0= -.84666779E+03 d E =-.614367E-03
trial-energy change: -0.000614 1 .order -0.000622 -0.001090 -0.000155
step: 0.5605(harm= 0.5605) dis= 0.00301 next Energy= -846.621459 (dE=-0.635E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846621431977E+03 0.52502E-05 -0.10526E-02 2778 0.191E-01 0.261E-02
DAV: 2 -0.846621456039E+03 -0.24062E-04 -0.27008E-04 3111 0.289E-02 0.247E-02
DAV: 3 -0.846621455664E+03 0.37455E-06 -0.64524E-05 2121 0.142E-02
112 F= -.84662146E+03 E0= -.84666768E+03 d E =-.631646E-03
curvature: -1.27 expect dE=-0.206E-02 dE for cont linesearch -0.124E-05
trial: gam= 0.69178 g(F)= 0.163E-02 g(S)= 0.000E+00 ort = 0.100E-03 (trialstep = 0.497E+00)
search vector abs. value= 0.666E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846621605833E+03 -0.14979E-03 -0.24740E-01 2712 0.929E-01 0.122E-01
DAV: 2 -0.846622082468E+03 -0.47664E-03 -0.54297E-03 3129 0.128E-01 0.695E-02
DAV: 3 -0.846622139273E+03 -0.56804E-04 -0.62039E-04 3228 0.637E-02 0.101E-01
DAV: 4 -0.846622014769E+03 0.12450E-03 -0.49807E-04 2949 0.458E-02 0.463E-02
DAV: 5 -0.846622030717E+03 -0.15949E-04 -0.19166E-04 2922 0.239E-02 0.381E-02
DAV: 6 -0.846622020011E+03 0.10707E-04 -0.82401E-05 2994 0.183E-02 0.780E-03
DAV: 7 -0.846622022595E+03 -0.25849E-05 -0.12587E-05 2067 0.729E-03
113 F= -.84662202E+03 E0= -.84666838E+03 d E =-.566931E-03
trial-energy change: -0.000567 1 .order -0.000549 -0.000842 -0.000255
step: 0.7130(harm= 0.7130) dis= 0.00279 next Energy= -846.622060 (dE=-0.604E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846622005516E+03 0.14495E-04 -0.47027E-02 2712 0.405E-01 0.540E-02
DAV: 2 -0.846622095747E+03 -0.90231E-04 -0.10419E-03 3111 0.552E-02 0.253E-02
DAV: 3 -0.846622097171E+03 -0.14241E-05 -0.58167E-05 2508 0.199E-02
114 F= -.84662210E+03 E0= -.84666853E+03 d E =-.641507E-03
curvature: -1.40 expect dE=-0.241E-02 dE for cont linesearch -0.128E-05
trial: gam= 1.00065 g(F)= 0.172E-02 g(S)= 0.000E+00 ort = 0.781E-04 (trialstep = 0.421E+00)
search vector abs. value= 0.855E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846622171284E+03 -0.75536E-04 -0.21861E-01 2712 0.877E-01 0.114E-01
DAV: 2 -0.846622604206E+03 -0.43292E-03 -0.48582E-03 3138 0.121E-01 0.757E-02
DAV: 3 -0.846622688564E+03 -0.84358E-04 -0.65211E-04 3597 0.607E-02 0.119E-01
DAV: 4 -0.846622515075E+03 0.17349E-03 -0.55113E-04 3021 0.456E-02 0.354E-02
DAV: 5 -0.846622544355E+03 -0.29281E-04 -0.16392E-04 3084 0.263E-02 0.272E-02
DAV: 6 -0.846622535719E+03 0.86365E-05 -0.54458E-05 2526 0.156E-02
115 F= -.84662254E+03 E0= -.84666932E+03 d E =-.438548E-03
trial-energy change: -0.000439 1 .order -0.000442 -0.000757 -0.000127
step: 0.5060(harm= 0.5060) dis= 0.00256 next Energy= -846.622552 (dE=-0.455E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846622535986E+03 0.83690E-05 -0.90121E-03 2748 0.178E-01 0.263E-02
DAV: 2 -0.846622555686E+03 -0.19700E-04 -0.23085E-04 3111 0.276E-02 0.178E-02
DAV: 3 -0.846622560430E+03 -0.47436E-05 -0.45059E-05 2040 0.150E-02
116 F= -.84662256E+03 E0= -.84666948E+03 d E =-.463259E-03
curvature: -1.20 expect dE=-0.137E-02 dE for cont linesearch -0.233E-05
trial: gam= 0.56021 g(F)= 0.114E-02 g(S)= 0.000E+00 ort = 0.129E-03 (trialstep = 0.438E+00)
search vector abs. value= 0.397E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846622717160E+03 -0.16147E-03 -0.11263E-01 2712 0.630E-01 0.889E-02
DAV: 2 -0.846622994225E+03 -0.27707E-03 -0.28058E-03 3129 0.926E-02 0.866E-02
DAV: 3 -0.846622994333E+03 -0.10797E-06 -0.86967E-04 3570 0.553E-02 0.974E-02
DAV: 4 -0.846622898423E+03 0.95910E-04 -0.15664E-04 2562 0.331E-02 0.228E-02
DAV: 5 -0.846622921728E+03 -0.23305E-04 -0.99547E-05 3012 0.222E-02 0.238E-02
DAV: 6 -0.846622915291E+03 0.64376E-05 -0.36116E-05 2094 0.134E-02
117 F= -.84662292E+03 E0= -.84666975E+03 d E =-.354861E-03
trial-energy change: -0.000355 1 .order -0.000344 -0.000530 -0.000159
step: 0.6249(harm= 0.6249) dis= 0.00180 next Energy= -846.622938 (dE=-0.378E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846622916275E+03 0.54530E-05 -0.20615E-02 2712 0.269E-01 0.393E-02
DAV: 2 -0.846622966333E+03 -0.50057E-04 -0.52214E-04 3120 0.401E-02 0.329E-02
DAV: 3 -0.846622974310E+03 -0.79774E-05 -0.13353E-04 2301 0.232E-02 0.446E-02
DAV: 4 -0.846622951775E+03 0.22535E-04 -0.39397E-05 1914 0.159E-02 0.102E-02
DAV: 5 -0.846622957385E+03 -0.56101E-05 -0.18915E-05 2139 0.104E-02
118 F= -.84662296E+03 E0= -.84666970E+03 d E =-.396955E-03
curvature: -1.02 expect dE=-0.134E-02 dE for cont linesearch -0.135E-06
trial: gam= 1.16328 g(F)= 0.131E-02 g(S)= 0.000E+00 ort =-0.229E-04 (trialstep = 0.285E+00)
search vector abs. value= 0.662E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846623118486E+03 -0.16671E-03 -0.74463E-02 2712 0.508E-01 0.640E-02
DAV: 2 -0.846623299952E+03 -0.18147E-03 -0.18060E-03 3129 0.758E-02 0.681E-02
DAV: 3 -0.846623291554E+03 0.83977E-05 -0.45859E-04 3363 0.419E-02 0.670E-02
DAV: 4 -0.846623247128E+03 0.44426E-04 -0.80178E-05 2067 0.235E-02 0.174E-02
DAV: 5 -0.846623255285E+03 -0.81573E-05 -0.45779E-05 2904 0.149E-02
119 F= -.84662326E+03 E0= -.84666979E+03 d E =-.297900E-03
trial-energy change: -0.000298 1 .order -0.000272 -0.000366 -0.000178
step: 0.5544(harm= 0.5544) dis= 0.00184 next Energy= -846.623313 (dE=-0.356E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846623264513E+03 -0.17385E-04 -0.67323E-02 2712 0.483E-01 0.624E-02
DAV: 2 -0.846623435900E+03 -0.17139E-03 -0.16775E-03 3120 0.743E-02 0.682E-02
DAV: 3 -0.846623423815E+03 0.12085E-04 -0.44572E-04 3264 0.423E-02 0.653E-02
DAV: 4 -0.846623383032E+03 0.40783E-04 -0.77369E-05 2013 0.223E-02 0.170E-02
DAV: 5 -0.846623393402E+03 -0.10370E-04 -0.49417E-05 2751 0.161E-02 0.177E-02
DAV: 6 -0.846623390024E+03 0.33785E-05 -0.19627E-05 1914 0.933E-03
120 F= -.84662339E+03 E0= -.84666974E+03 d E =-.432639E-03
curvature: -1.43 expect dE=-0.166E-02 dE for cont linesearch -0.606E-05
trial: gam= 0.62713 g(F)= 0.116E-02 g(S)= 0.000E+00 ort = 0.168E-03 (trialstep = 0.339E+00)
search vector abs. value= 0.398E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846623599177E+03 -0.20577E-03 -0.68596E-02 2712 0.491E-01 0.680E-02
DAV: 2 -0.846623735452E+03 -0.13628E-03 -0.15824E-03 3129 0.685E-02 0.330E-02
DAV: 3 -0.846623736443E+03 -0.99090E-06 -0.10038E-04 2841 0.260E-02 0.366E-02
DAV: 4 -0.846623722559E+03 0.13885E-04 -0.68274E-05 2022 0.217E-02 0.264E-02
DAV: 5 -0.846623722198E+03 0.36085E-06 -0.56223E-05 2094 0.135E-02
121 F= -.84662372E+03 E0= -.84667025E+03 d E =-.332174E-03
trial-energy change: -0.000332 1 .order -0.000324 -0.000429 -0.000219
step: 0.6913(harm= 0.6913) dis= 0.00209 next Energy= -846.623828 (dE=-0.438E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846623691230E+03 0.31329E-04 -0.73573E-02 2712 0.509E-01 0.713E-02
DAV: 2 -0.846623828585E+03 -0.13736E-03 -0.16495E-03 3138 0.703E-02 0.329E-02
DAV: 3 -0.846623821449E+03 0.71362E-05 -0.84201E-05 2949 0.227E-02
122 F= -.84662382E+03 E0= -.84667058E+03 d E =-.431425E-03
curvature: -1.09 expect dE=-0.129E-02 dE for cont linesearch -0.671E-06
trial: gam= 1.20318 g(F)= 0.119E-02 g(S)= 0.000E+00 ort =-0.496E-04 (trialstep = 0.238E+00)
search vector abs. value= 0.682E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846623954705E+03 -0.12612E-03 -0.54400E-02 2712 0.434E-01 0.645E-02
DAV: 2 -0.846624149674E+03 -0.19497E-03 -0.16102E-03 3120 0.723E-02 0.111E-01
DAV: 3 -0.846624015076E+03 0.13460E-03 -0.71108E-04 3156 0.473E-02 0.463E-02
DAV: 4 -0.846624020353E+03 -0.52765E-05 -0.57038E-05 2499 0.199E-02
123 F= -.84662402E+03 E0= -.84667105E+03 d E =-.198904E-03
trial-energy change: -0.000199 1 .order -0.000223 -0.000269 -0.000177
step: 0.6993(harm= 0.6993) dis= 0.00309 next Energy= -846.624216 (dE=-0.394E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846623794921E+03 0.22016E-03 -0.20267E-01 2712 0.837E-01 0.104E-01
DAV: 2 -0.846624191534E+03 -0.39661E-03 -0.45321E-03 3129 0.114E-01 0.860E-02
DAV: 3 -0.846624232409E+03 -0.40875E-04 -0.92081E-04 3651 0.587E-02 0.119E-01
DAV: 4 -0.846624084242E+03 0.14817E-03 -0.27479E-04 3111 0.393E-02 0.328E-02
DAV: 5 -0.846624108804E+03 -0.24561E-04 -0.15259E-04 3066 0.342E-02 0.379E-02
DAV: 6 -0.846624079833E+03 0.28970E-04 -0.91473E-05 3048 0.243E-02 0.120E-02
DAV: 7 -0.846624077877E+03 0.19558E-05 -0.22667E-05 2643 0.117E-02
124 F= -.84662408E+03 E0= -.84667197E+03 d E =-.256429E-03
curvature: -2.12 expect dE=-0.471E-02 dE for cont linesearch -0.197E-04
trial: gam= 1.69211 g(F)= 0.223E-02 g(S)= 0.000E+00 ort =-0.252E-03 (trialstep = 0.108E+00)
search vector abs. value= 0.209E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846624192936E+03 -0.11310E-03 -0.31224E-02 2742 0.327E-01 0.417E-02
DAV: 2 -0.846624261108E+03 -0.68172E-04 -0.75342E-04 3120 0.469E-02 0.421E-02
DAV: 3 -0.846624257684E+03 0.34235E-05 -0.16315E-04 2499 0.266E-02 0.458E-02
DAV: 4 -0.846624233962E+03 0.23722E-04 -0.38655E-05 1896 0.160E-02 0.145E-02
DAV: 5 -0.846624231787E+03 0.21753E-05 -0.19854E-05 2202 0.146E-02
125 F= -.84662423E+03 E0= -.84667246E+03 d E =-.153910E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000154 1 .order -0.000176 -0.000194 -0.000159
step: 0.4315(harm= 0.5879) dis= 0.00295 next Energy= -846.624607 (dE=-0.529E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846624028179E+03 0.20578E-03 -0.27991E-01 2712 0.980E-01 0.119E-01
DAV: 2 -0.846624653458E+03 -0.62528E-03 -0.64238E-03 3111 0.136E-01 0.116E-01
DAV: 3 -0.846624661990E+03 -0.85322E-05 -0.15019E-03 3696 0.701E-02 0.131E-01
DAV: 4 -0.846624499410E+03 0.16258E-03 -0.33649E-04 3039 0.444E-02 0.373E-02
DAV: 5 -0.846624536175E+03 -0.36765E-04 -0.17652E-04 3039 0.327E-02 0.397E-02
DAV: 6 -0.846624513046E+03 0.23129E-04 -0.97677E-05 2994 0.250E-02 0.120E-02
DAV: 7 -0.846624512669E+03 0.37691E-06 -0.22856E-05 2679 0.113E-02
126 F= -.84662451E+03 E0= -.84667324E+03 d E =-.434792E-03
curvature: -3.05 expect dE=-0.627E-02 dE for cont linesearch -0.215E-04
trial: gam= 0.30927 g(F)= 0.205E-02 g(S)= 0.000E+00 ort = 0.384E-03 (trialstep = 0.173E+00)
search vector abs. value= 0.429E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846624790177E+03 -0.27713E-03 -0.13509E-02 2760 0.221E-01 0.385E-02
DAV: 2 -0.846624826731E+03 -0.36554E-04 -0.40621E-04 3129 0.387E-02 0.300E-02
DAV: 3 -0.846624832359E+03 -0.56281E-05 -0.87538E-05 2121 0.262E-02
127 F= -.84662483E+03 E0= -.84667356E+03 d E =-.319690E-03
trial-energy change: -0.000320 1 .order -0.000311 -0.000375 -0.000247
step: 0.5068(harm= 0.5068) dis= 0.00176 next Energy= -846.625063 (dE=-0.550E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846624913659E+03 -0.86928E-04 -0.50370E-02 2712 0.426E-01 0.788E-02
DAV: 2 -0.846625037185E+03 -0.12353E-03 -0.15378E-03 3129 0.760E-02 0.595E-02
DAV: 3 -0.846625019955E+03 0.17230E-04 -0.34834E-04 3426 0.444E-02 0.512E-02
DAV: 4 -0.846625000596E+03 0.19359E-04 -0.12936E-04 2571 0.319E-02 0.451E-02
DAV: 5 -0.846624986853E+03 0.13743E-04 -0.10941E-04 2382 0.195E-02 0.258E-02
DAV: 6 -0.846624984171E+03 0.26822E-05 -0.35099E-05 2310 0.128E-02
128 F= -.84662498E+03 E0= -.84667333E+03 d E =-.471502E-03
curvature: -0.50 expect dE=-0.648E-03 dE for cont linesearch -0.139E-04
ZBRENT: interpolating
opt : 0.4419 next Energy= -846.624995 (dE=-0.483E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846624994553E+03 -0.77001E-05 -0.19365E-03 2778 0.832E-02 0.130E-02
DAV: 2 -0.846624999108E+03 -0.45550E-05 -0.51464E-05 2994 0.133E-02
129 F= -.84662500E+03 E0= -.84667338E+03 d E =-.486439E-03
curvature: -0.40 expect dE=-0.387E-03 dE for cont linesearch -0.339E-06
trial: gam= 0.57982 g(F)= 0.958E-03 g(S)= 0.000E+00 ort =-0.601E-04 (trialstep = 0.226E+00)
search vector abs. value= 0.233E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846625143550E+03 -0.14900E-03 -0.15208E-02 2724 0.233E-01 0.379E-02
DAV: 2 -0.846625181829E+03 -0.38279E-04 -0.39137E-04 3129 0.350E-02 0.341E-02
DAV: 3 -0.846625186894E+03 -0.50646E-05 -0.10030E-04 2175 0.240E-02 0.445E-02
DAV: 4 -0.846625164542E+03 0.22352E-04 -0.42319E-05 1869 0.147E-02 0.936E-03
DAV: 5 -0.846625168003E+03 -0.34609E-05 -0.14734E-05 2067 0.105E-02
130 F= -.84662517E+03 E0= -.84667333E+03 d E =-.168895E-03
trial-energy change: -0.000169 1 .order -0.000165 -0.000209 -0.000121
step: 0.5358(harm= 0.5358) dis= 0.00129 next Energy= -846.625247 (dE=-0.247E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846625211045E+03 -0.46502E-04 -0.28264E-02 2712 0.318E-01 0.517E-02
DAV: 2 -0.846625263264E+03 -0.52219E-04 -0.66388E-04 3129 0.483E-02 0.316E-02
DAV: 3 -0.846625276641E+03 -0.13377E-04 -0.12026E-04 2796 0.300E-02 0.516E-02
DAV: 4 -0.846625240374E+03 0.36267E-04 -0.63728E-05 2103 0.223E-02 0.198E-02
DAV: 5 -0.846625238841E+03 0.15328E-05 -0.27991E-05 2004 0.126E-02
131 F= -.84662524E+03 E0= -.84667299E+03 d E =-.239733E-03
curvature: -0.68 expect dE=-0.597E-03 dE for cont linesearch -0.165E-07
trial: gam= 0.72780 g(F)= 0.882E-03 g(S)= 0.000E+00 ort = 0.753E-05 (trialstep = 0.288E+00)
search vector abs. value= 0.213E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846625388727E+03 -0.14835E-03 -0.24645E-02 2736 0.298E-01 0.520E-02
DAV: 2 -0.846625478031E+03 -0.89303E-04 -0.74026E-04 3156 0.517E-02 0.726E-02
DAV: 3 -0.846625433874E+03 0.44157E-04 -0.22690E-04 2787 0.379E-02 0.479E-02
DAV: 4 -0.846625415073E+03 0.18801E-04 -0.52386E-05 2022 0.161E-02 0.124E-02
DAV: 5 -0.846625408942E+03 0.61315E-05 -0.21347E-05 2418 0.183E-02
132 F= -.84662541E+03 E0= -.84667279E+03 d E =-.170101E-03
trial-energy change: -0.000170 1 .order -0.000201 -0.000256 -0.000147
step: 0.6766(harm= 0.6766) dis= 0.00180 next Energy= -846.625539 (dE=-0.300E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846625415206E+03 -0.13293E-06 -0.44877E-02 2712 0.401E-01 0.686E-02
DAV: 2 -0.846625563205E+03 -0.14800E-03 -0.12602E-03 3147 0.665E-02 0.849E-02
DAV: 3 -0.846625522816E+03 0.40389E-04 -0.35613E-04 3309 0.472E-02 0.678E-02
DAV: 4 -0.846625481378E+03 0.41438E-04 -0.12897E-04 2112 0.226E-02 0.152E-02
DAV: 5 -0.846625486867E+03 -0.54890E-05 -0.45588E-05 2823 0.176E-02
133 F= -.84662549E+03 E0= -.84667274E+03 d E =-.248026E-03
curvature: -0.81 expect dE=-0.666E-03 dE for cont linesearch -0.314E-05
trial: gam= 0.95464 g(F)= 0.821E-03 g(S)= 0.000E+00 ort =-0.908E-04 (trialstep = 0.301E+00)
search vector abs. value= 0.259E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846625599477E+03 -0.11810E-03 -0.28931E-02 2712 0.323E-01 0.498E-02
DAV: 2 -0.846625663520E+03 -0.64043E-04 -0.74308E-04 3129 0.470E-02 0.333E-02
DAV: 3 -0.846625664895E+03 -0.13751E-05 -0.14612E-04 2490 0.207E-02 0.400E-02
DAV: 4 -0.846625652323E+03 0.12572E-04 -0.57252E-05 1968 0.151E-02 0.207E-02
DAV: 5 -0.846625653058E+03 -0.73511E-06 -0.21938E-05 1905 0.128E-02
134 F= -.84662565E+03 E0= -.84667293E+03 d E =-.166191E-03
trial-energy change: -0.000166 1 .order -0.000164 -0.000221 -0.000108
step: 0.5868(harm= 0.5868) dis= 0.00194 next Energy= -846.625702 (dE=-0.215E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846625651852E+03 0.47105E-06 -0.25578E-02 2712 0.303E-01 0.472E-02
DAV: 2 -0.846625703406E+03 -0.51554E-04 -0.61460E-04 3129 0.428E-02 0.274E-02
DAV: 3 -0.846625706165E+03 -0.27588E-05 -0.10381E-04 2373 0.188E-02 0.382E-02
DAV: 4 -0.846625692962E+03 0.13203E-04 -0.48593E-05 1995 0.136E-02 0.174E-02
DAV: 5 -0.846625694436E+03 -0.14744E-05 -0.18727E-05 1986 0.130E-02
135 F= -.84662569E+03 E0= -.84667310E+03 d E =-.207569E-03
curvature: -1.03 expect dE=-0.109E-02 dE for cont linesearch -0.117E-05
trial: gam= 1.06635 g(F)= 0.105E-02 g(S)= 0.000E+00 ort =-0.541E-04 (trialstep = 0.239E+00)
search vector abs. value= 0.388E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846625857033E+03 -0.16407E-03 -0.23366E-02 2712 0.290E-01 0.482E-02
DAV: 2 -0.846625987057E+03 -0.13002E-03 -0.86650E-04 3255 0.557E-02 0.100E-01
DAV: 3 -0.846625876796E+03 0.11026E-03 -0.48004E-04 3012 0.380E-02 0.292E-02
DAV: 4 -0.846625893590E+03 -0.16794E-04 -0.42220E-05 2319 0.165E-02 0.171E-02
DAV: 5 -0.846625891154E+03 0.24357E-05 -0.20706E-05 1986 0.110E-02
136 F= -.84662589E+03 E0= -.84667336E+03 d E =-.196718E-03
trial-energy change: -0.000197 1 .order -0.000200 -0.000237 -0.000163
step: 0.7670(harm= 0.7670) dis= 0.00299 next Energy= -846.626075 (dE=-0.381E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846625889497E+03 0.40926E-05 -0.11462E-01 2712 0.641E-01 0.104E-01
DAV: 2 -0.846626504519E+03 -0.61502E-03 -0.38705E-03 3228 0.124E-01 0.213E-01
DAV: 3 -0.846625999875E+03 0.50464E-03 -0.22915E-03 3246 0.808E-02 0.609E-02
DAV: 4 -0.846626070656E+03 -0.70781E-04 -0.21145E-04 2832 0.375E-02 0.388E-02
DAV: 5 -0.846626056918E+03 0.13738E-04 -0.10086E-04 2787 0.237E-02 0.211E-02
DAV: 6 -0.846626055747E+03 0.11707E-05 -0.32363E-05 2508 0.132E-02
137 F= -.84662606E+03 E0= -.84667334E+03 d E =-.361311E-03
curvature: -1.50 expect dE=-0.189E-02 dE for cont linesearch -0.322E-05
trial: gam= 1.19227 g(F)= 0.126E-02 g(S)= 0.000E+00 ort =-0.913E-04 (trialstep = 0.204E+00)
search vector abs. value= 0.655E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846626205876E+03 -0.14896E-03 -0.29616E-02 2712 0.326E-01 0.429E-02
DAV: 2 -0.846626263539E+03 -0.57663E-04 -0.68156E-04 3129 0.454E-02 0.282E-02
DAV: 3 -0.846626271330E+03 -0.77909E-05 -0.90821E-05 2436 0.183E-02
138 F= -.84662627E+03 E0= -.84667344E+03 d E =-.215583E-03
trial-energy change: -0.000216 1 .order -0.000199 -0.000235 -0.000163
step: 0.6635(harm= 0.6635) dis= 0.00350 next Energy= -846.626438 (dE=-0.383E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846626147437E+03 0.11610E-03 -0.15017E-01 2712 0.733E-01 0.986E-02
DAV: 2 -0.846626422095E+03 -0.27466E-03 -0.33135E-03 3138 0.996E-02 0.583E-02
DAV: 3 -0.846626410469E+03 0.11626E-04 -0.26882E-04 3264 0.321E-02 0.530E-02
DAV: 4 -0.846626394901E+03 0.15568E-04 -0.20375E-04 2697 0.266E-02 0.444E-02
DAV: 5 -0.846626407889E+03 -0.12988E-04 -0.15465E-04 2940 0.307E-02 0.481E-02
DAV: 6 -0.846626371761E+03 0.36128E-04 -0.72391E-05 2400 0.264E-02 0.962E-03
DAV: 7 -0.846626372692E+03 -0.93068E-06 -0.16598E-05 2211 0.106E-02
139 F= -.84662637E+03 E0= -.84667322E+03 d E =-.316945E-03
curvature: -1.89 expect dE=-0.359E-02 dE for cont linesearch -0.132E-04
trial: gam= 1.52921 g(F)= 0.191E-02 g(S)= 0.000E+00 ort =-0.214E-03 (trialstep = 0.117E+00)
search vector abs. value= 0.166E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846626488913E+03 -0.11715E-03 -0.28819E-02 2736 0.320E-01 0.393E-02
DAV: 2 -0.846626546557E+03 -0.57643E-04 -0.64570E-04 3066 0.431E-02 0.230E-02
DAV: 3 -0.846626556235E+03 -0.96786E-05 -0.63978E-05 2121 0.201E-02
140 F= -.84662656E+03 E0= -.84667332E+03 d E =-.183543E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000184 1 .order -0.000172 -0.000185 -0.000159
step: 0.4678(harm= 0.8515) dis= 0.00393 next Energy= -846.627045 (dE=-0.672E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846626382021E+03 0.16454E-03 -0.25792E-01 2712 0.958E-01 0.118E-01
DAV: 2 -0.846626862825E+03 -0.48080E-03 -0.54988E-03 3057 0.125E-01 0.609E-02
DAV: 3 -0.846626841729E+03 0.21096E-04 -0.13090E-04 3129 0.284E-02 0.460E-02
DAV: 4 -0.846626883518E+03 -0.41789E-04 -0.21637E-04 2859 0.392E-02 0.781E-02
DAV: 5 -0.846626823994E+03 0.59523E-04 -0.17687E-04 3075 0.304E-02 0.259E-02
DAV: 6 -0.846626829831E+03 -0.58371E-05 -0.61941E-05 2823 0.161E-02
141 F= -.84662683E+03 E0= -.84667379E+03 d E =-.457140E-03
curvature: -3.25 expect dE=-0.535E-02 dE for cont linesearch -0.683E-05
trial: gam= 0.38530 g(F)= 0.165E-02 g(S)= 0.000E+00 ort = 0.187E-03 (trialstep = 0.187E+00)
search vector abs. value= 0.425E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846627047356E+03 -0.22336E-03 -0.21974E-02 2712 0.282E-01 0.509E-02
DAV: 2 -0.846627096339E+03 -0.48982E-04 -0.58912E-04 3129 0.436E-02 0.335E-02
DAV: 3 -0.846627117574E+03 -0.21235E-04 -0.16375E-04 2490 0.303E-02 0.627E-02
DAV: 4 -0.846627069891E+03 0.47683E-04 -0.68144E-05 2004 0.202E-02 0.118E-02
DAV: 5 -0.846627072697E+03 -0.28058E-05 -0.21660E-05 2382 0.164E-02
142 F= -.84662707E+03 E0= -.84667425E+03 d E =-.242866E-03
trial-energy change: -0.000243 1 .order -0.000249 -0.000321 -0.000177
step: 0.4170(harm= 0.4170) dis= 0.00146 next Energy= -846.627188 (dE=-0.358E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846627119805E+03 -0.49914E-04 -0.32921E-02 2736 0.345E-01 0.622E-02
DAV: 2 -0.846627185949E+03 -0.66144E-04 -0.85099E-04 3129 0.529E-02 0.389E-02
DAV: 3 -0.846627215778E+03 -0.29828E-04 -0.22369E-04 2823 0.371E-02 0.772E-02
DAV: 4 -0.846627141362E+03 0.74416E-04 -0.10246E-04 2310 0.247E-02 0.151E-02
DAV: 5 -0.846627134333E+03 0.70282E-05 -0.24945E-05 2778 0.235E-02
143 F= -.84662713E+03 E0= -.84667468E+03 d E =-.304502E-03
curvature: -0.52 expect dE=-0.398E-03 dE for cont linesearch -0.181E-06
trial: gam= 0.56355 g(F)= 0.770E-03 g(S)= 0.000E+00 ort =-0.386E-04 (trialstep = 0.233E+00)
search vector abs. value= 0.208E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846627242825E+03 -0.10146E-03 -0.13563E-02 2760 0.222E-01 0.352E-02
DAV: 2 -0.846627266290E+03 -0.23465E-04 -0.32941E-04 3156 0.329E-02 0.177E-02
DAV: 3 -0.846627265893E+03 0.39688E-06 -0.24526E-05 2058 0.179E-02
144 F= -.84662727E+03 E0= -.84667495E+03 d E =-.131560E-03
trial-energy change: -0.000132 1 .order -0.000142 -0.000175 -0.000110
step: 0.6267(harm= 0.6267) dis= 0.00171 next Energy= -846.627369 (dE=-0.235E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846627269354E+03 -0.30634E-05 -0.38728E-02 2712 0.374E-01 0.613E-02
DAV: 2 -0.846627351167E+03 -0.81813E-04 -0.94959E-04 3156 0.540E-02 0.402E-02
DAV: 3 -0.846627359632E+03 -0.84656E-05 -0.18424E-04 2688 0.240E-02 0.548E-02
DAV: 4 -0.846627333675E+03 0.25958E-04 -0.10292E-04 2094 0.212E-02 0.250E-02
DAV: 5 -0.846627336413E+03 -0.27383E-05 -0.44175E-05 2094 0.174E-02
145 F= -.84662734E+03 E0= -.84667500E+03 d E =-.202080E-03
curvature: -0.87 expect dE=-0.842E-03 dE for cont linesearch -0.122E-05
trial: gam= 1.04684 g(F)= 0.969E-03 g(S)= 0.000E+00 ort =-0.539E-04 (trialstep = 0.207E+00)
search vector abs. value= 0.313E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846627456152E+03 -0.12248E-03 -0.17259E-02 2712 0.251E-01 0.368E-02
DAV: 2 -0.846627491956E+03 -0.35804E-04 -0.40489E-04 3111 0.352E-02 0.176E-02
DAV: 3 -0.846627495183E+03 -0.32271E-05 -0.23210E-05 2040 0.139E-02
146 F= -.84662750E+03 E0= -.84667513E+03 d E =-.158770E-03
trial-energy change: -0.000159 1 .order -0.000154 -0.000189 -0.000119
step: 0.5597(harm= 0.5597) dis= 0.00210 next Energy= -846.627592 (dE=-0.255E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846627489546E+03 0.24099E-05 -0.50812E-02 2712 0.430E-01 0.648E-02
DAV: 2 -0.846627579545E+03 -0.89999E-04 -0.11668E-03 3120 0.603E-02 0.324E-02
DAV: 3 -0.846627567732E+03 0.11813E-04 -0.56252E-05 3030 0.192E-02 0.282E-02
DAV: 4 -0.846627568595E+03 -0.86288E-06 -0.57857E-05 2094 0.204E-02
147 F= -.84662757E+03 E0= -.84667492E+03 d E =-.232182E-03
curvature: -0.96 expect dE=-0.886E-03 dE for cont linesearch -0.184E-05
trial: gam= 0.80697 g(F)= 0.922E-03 g(S)= 0.000E+00 ort =-0.774E-04 (trialstep = 0.277E+00)
search vector abs. value= 0.284E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846627647234E+03 -0.79502E-04 -0.33970E-02 2724 0.346E-01 0.570E-02
DAV: 2 -0.846627736314E+03 -0.89081E-04 -0.93404E-04 3129 0.536E-02 0.574E-02
DAV: 3 -0.846627736690E+03 -0.37535E-06 -0.24183E-04 2958 0.362E-02 0.634E-02
DAV: 4 -0.846627692846E+03 0.43844E-04 -0.10088E-04 2067 0.216E-02 0.165E-02
DAV: 5 -0.846627696705E+03 -0.38591E-05 -0.31272E-05 2184 0.147E-02
148 F= -.84662770E+03 E0= -.84667473E+03 d E =-.128110E-03
trial-energy change: -0.000128 1 .order -0.000172 -0.000238 -0.000105
step: 0.4951(harm= 0.4951) dis= 0.00132 next Energy= -846.627781 (dE=-0.213E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846627686679E+03 0.61674E-05 -0.20843E-02 2736 0.271E-01 0.440E-02
DAV: 2 -0.846627739730E+03 -0.53051E-04 -0.54206E-04 3138 0.422E-02 0.392E-02
DAV: 3 -0.846627746453E+03 -0.67233E-05 -0.13396E-04 2400 0.301E-02 0.512E-02
DAV: 4 -0.846627715304E+03 0.31149E-04 -0.64304E-05 1905 0.162E-02 0.107E-02
DAV: 5 -0.846627717950E+03 -0.26462E-05 -0.16695E-05 2022 0.118E-02
149 F= -.84662772E+03 E0= -.84667451E+03 d E =-.149355E-03
curvature: -0.82 expect dE=-0.696E-03 dE for cont linesearch -0.227E-06
trial: gam= 0.68961 g(F)= 0.853E-03 g(S)= 0.000E+00 ort =-0.281E-04 (trialstep = 0.321E+00)
search vector abs. value= 0.216E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846627844279E+03 -0.12898E-03 -0.32158E-02 2712 0.338E-01 0.607E-02
DAV: 2 -0.846627964876E+03 -0.12060E-03 -0.10535E-03 3156 0.583E-02 0.822E-02
DAV: 3 -0.846627914412E+03 0.50465E-04 -0.48931E-04 3129 0.393E-02 0.537E-02
DAV: 4 -0.846627898188E+03 0.16223E-04 -0.71599E-05 2058 0.237E-02 0.202E-02
DAV: 5 -0.846627897400E+03 0.78801E-06 -0.31044E-05 2031 0.133E-02
150 F= -.84662790E+03 E0= -.84667470E+03 d E =-.179450E-03
trial-energy change: -0.000179 1 .order -0.000180 -0.000267 -0.000092
step: 0.4903(harm= 0.4903) dis= 0.00118 next Energy= -846.627922 (dE=-0.204E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846627899311E+03 -0.11226E-05 -0.86750E-03 2712 0.176E-01 0.330E-02
DAV: 2 -0.846627931907E+03 -0.32597E-04 -0.28283E-04 3138 0.311E-02 0.459E-02
DAV: 3 -0.846627914471E+03 0.17437E-04 -0.12079E-04 2139 0.225E-02 0.290E-02
DAV: 4 -0.846627908669E+03 0.58012E-05 -0.19611E-05 1905 0.127E-02
151 F= -.84662791E+03 E0= -.84667481E+03 d E =-.190719E-03
curvature: -0.64 expect dE=-0.434E-03 dE for cont linesearch -0.899E-06
trial: gam= 0.71229 g(F)= 0.682E-03 g(S)= 0.000E+00 ort =-0.553E-04 (trialstep = 0.355E+00)
search vector abs. value= 0.170E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846628027012E+03 -0.11254E-03 -0.29576E-02 2712 0.324E-01 0.684E-02
DAV: 2 -0.846628288496E+03 -0.26148E-03 -0.15013E-03 3498 0.745E-02 0.152E-01
DAV: 3 -0.846628024074E+03 0.26442E-03 -0.11548E-03 3606 0.567E-02 0.383E-02
DAV: 4 -0.846628062511E+03 -0.38437E-04 -0.94080E-05 2733 0.240E-02 0.235E-02
DAV: 5 -0.846628054378E+03 0.81333E-05 -0.34877E-05 2049 0.144E-02
152 F= -.84662805E+03 E0= -.84667510E+03 d E =-.145708E-03
trial-energy change: -0.000146 1 .order -0.000155 -0.000228 -0.000082
step: 0.5555(harm= 0.5555) dis= 0.00144 next Energy= -846.628087 (dE=-0.179E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846628060333E+03 0.21779E-05 -0.92335E-03 2760 0.181E-01 0.395E-02
DAV: 2 -0.846628140013E+03 -0.79681E-04 -0.48493E-04 3489 0.413E-02 0.864E-02
DAV: 3 -0.846628056090E+03 0.83924E-04 -0.30872E-04 2715 0.325E-02 0.235E-02
DAV: 4 -0.846628067067E+03 -0.10978E-04 -0.33563E-05 2283 0.144E-02 0.141E-02
DAV: 5 -0.846628063097E+03 0.39706E-05 -0.12535E-05 1986 0.940E-03
153 F= -.84662806E+03 E0= -.84667533E+03 d E =-.154427E-03
curvature: -0.74 expect dE=-0.434E-03 dE for cont linesearch -0.321E-06
trial: gam= 0.66080 g(F)= 0.591E-03 g(S)= 0.000E+00 ort =-0.273E-04 (trialstep = 0.395E+00)
search vector abs. value= 0.130E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846628150926E+03 -0.83859E-04 -0.28153E-02 2712 0.315E-01 0.531E-02
DAV: 2 -0.846628216178E+03 -0.65252E-04 -0.73518E-04 3147 0.470E-02 0.381E-02
DAV: 3 -0.846628234998E+03 -0.18820E-04 -0.17465E-04 2526 0.286E-02 0.620E-02
DAV: 4 -0.846628192394E+03 0.42604E-04 -0.72239E-05 1968 0.210E-02 0.141E-02
DAV: 5 -0.846628200560E+03 -0.81659E-05 -0.30481E-05 2202 0.140E-02
154 F= -.84662820E+03 E0= -.84667562E+03 d E =-.137463E-03
trial-energy change: -0.000137 1 .order -0.000137 -0.000226 -0.000048
step: 0.5008(harm= 0.5008) dis= 0.00114 next Energy= -846.628206 (dE=-0.143E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846628200614E+03 -0.82201E-05 -0.19672E-03 2814 0.833E-02 0.158E-02
DAV: 2 -0.846628205244E+03 -0.46297E-05 -0.52661E-05 3102 0.132E-02
155 F= -.84662821E+03 E0= -.84667567E+03 d E =-.142147E-03
curvature: -0.57 expect dE=-0.231E-03 dE for cont linesearch -0.121E-06
trial: gam= 0.59114 g(F)= 0.407E-03 g(S)= 0.000E+00 ort =-0.166E-04 (trialstep = 0.416E+00)
search vector abs. value= 0.841E-03
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.846628281912E+03 -0.81298E-04 -0.19957E-02 2712 0.263E-01 0.446E-02
DAV: 2 -0.846628326581E+03 -0.44669E-04 -0.50215E-04 3138 0.405E-02 0.267E-02
DAV: 3 -0.846628337012E+03 -0.10432E-04 -0.79237E-05 2211 0.259E-02 0.427E-02
DAV: 4 -0.846628314500E+03 0.22512E-04 -0.42297E-05 1896 0.176E-02 0.166E-02
DAV: 5 -0.846628316463E+03 -0.19630E-05 -0.23683E-05 1959 0.957E-03
156 F= -.84662832E+03 E0= -.84667582E+03 d E =-.111220E-03
trial-energy change: -0.000111 1 .order -0.000109 -0.000165 -0.000052
step: 0.6062(harm= 0.6062) dis= 0.00086 next Energy= -846.628326 (dE=-0.120E-03)
reached required accuracy - stopping structural energy minimisation