./Stage_1/0.005_-e3 VASP.out output for 746: MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-4)
Status:
finished
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C N O H
POSCAR found : 4 types and 197 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.394422421112E+04 0.39442E+04 -0.29018E+05 896 0.111E+03
DAV: 2 -0.105953365828E+04 -0.50038E+04 -0.48134E+04 1160 0.298E+02
DAV: 3 -0.152809168031E+04 -0.46856E+03 -0.46374E+03 1032 0.968E+01
DAV: 4 -0.153981300006E+04 -0.11721E+02 -0.11673E+02 1104 0.165E+01
DAV: 5 -0.154019400611E+04 -0.38101E+00 -0.38043E+00 1088 0.275E+00 0.630E+01
DAV: 6 -0.144847136100E+04 0.91723E+02 -0.17432E+02 1000 0.197E+01 0.343E+01
DAV: 7 -0.143020575304E+04 0.18266E+02 -0.49273E+01 1064 0.115E+01 0.160E+01
DAV: 8 -0.142843107518E+04 0.17747E+01 -0.10505E+01 1048 0.495E+00 0.586E+00
DAV: 9 -0.142837931447E+04 0.51761E-01 -0.12663E+00 1040 0.235E+00 0.194E+00
DAV: 10 -0.142837804031E+04 0.12742E-02 -0.33626E-01 992 0.113E+00 0.628E-01
DAV: 11 -0.142838490900E+04 -0.68687E-02 -0.61652E-02 1016 0.460E-01 0.349E-01
DAV: 12 -0.142838636539E+04 -0.14564E-02 -0.93177E-03 1016 0.230E-01 0.209E-01
DAV: 13 -0.142838519704E+04 0.11683E-02 -0.41680E-03 1000 0.185E-01 0.115E-01
DAV: 14 -0.142838356708E+04 0.16300E-02 -0.25100E-03 1048 0.138E-01 0.635E-02
DAV: 15 -0.142838302473E+04 0.54235E-03 -0.12442E-03 1048 0.833E-02 0.393E-02
DAV: 16 -0.142838285471E+04 0.17003E-03 -0.23071E-04 1112 0.409E-02 0.241E-02
DAV: 17 -0.142838278644E+04 0.68262E-04 -0.36967E-05 1008 0.264E-02 0.125E-02
DAV: 18 -0.142838274727E+04 0.39177E-04 -0.14612E-05 904 0.263E-02 0.753E-03
DAV: 19 -0.142838273115E+04 0.16114E-04 -0.47106E-05 1048 0.222E-02 0.622E-03
DAV: 20 -0.142838272477E+04 0.63783E-05 -0.23702E-05 840 0.132E-02
1 F= -.14283827E+04 E0= -.14283991E+04 d E =-.142838E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.123E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.123E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142819743069E+04 0.18530E+00 -0.22037E+01 920 0.782E+00 0.134E+00
DAV: 2 -0.142825511435E+04 -0.57684E-01 -0.82253E-01 1088 0.130E+00 0.830E-01
DAV: 3 -0.142824507639E+04 0.10038E-01 -0.24531E-02 1048 0.306E-01 0.515E-01
DAV: 4 -0.142824236134E+04 0.27151E-02 -0.14860E-02 1032 0.233E-01 0.190E-01
DAV: 5 -0.142824237264E+04 -0.11302E-04 -0.32491E-03 1040 0.110E-01 0.940E-02
DAV: 6 -0.142824234490E+04 0.27735E-04 -0.58581E-04 1040 0.448E-02 0.420E-02
DAV: 7 -0.142824231447E+04 0.30430E-04 -0.11630E-04 1024 0.214E-02 0.221E-02
DAV: 8 -0.142824230402E+04 0.10455E-04 -0.25060E-05 800 0.116E-02 0.769E-03
DAV: 9 -0.142824229965E+04 0.43673E-05 -0.62390E-06 632 0.681E-03
2 F= -.14282423E+04 E0= -.14282585E+04 d E =0.140425E+00
trial-energy change: 0.140425 1 .order 0.135957 -0.122736 0.394651
step: 0.2281(harm= 0.2372) dis= 0.00355 next Energy= -1428.396670 (dE=-0.139E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142837122762E+04 -0.12892E+00 -0.13150E+01 920 0.604E+00 0.104E+00
DAV: 2 -0.142840392427E+04 -0.32697E-01 -0.46571E-01 1080 0.982E-01 0.627E-01
DAV: 3 -0.142839801372E+04 0.59105E-02 -0.14601E-02 1048 0.236E-01 0.370E-01
DAV: 4 -0.142839662744E+04 0.13863E-02 -0.82926E-03 1024 0.174E-01 0.130E-01
DAV: 5 -0.142839666104E+04 -0.33603E-04 -0.17061E-03 1032 0.782E-02 0.666E-02
DAV: 6 -0.142839665145E+04 0.95863E-05 -0.28259E-04 1040 0.312E-02 0.307E-02
DAV: 7 -0.142839663689E+04 0.14561E-04 -0.58915E-05 1000 0.150E-02 0.156E-02
DAV: 8 -0.142839663385E+04 0.30384E-05 -0.12932E-05 640 0.806E-03
3 F= -.14283966E+04 E0= -.14284127E+04 d E =-.139091E-01
curvature: -0.12 expect dE=-0.589E-02 dE for cont linesearch -0.208E-07
trial: gam= 0.40368 g(F)= 0.497E-01 g(S)= 0.000E+00 ort = 0.147E-03 (trialstep = 0.846E+00)
search vector abs. value= 0.698E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840178462E+04 -0.51477E-02 -0.47380E+00 912 0.373E+00 0.604E-01
DAV: 2 -0.142841160525E+04 -0.98206E-02 -0.13737E-01 1024 0.562E-01 0.409E-01
DAV: 3 -0.142840987483E+04 0.17304E-02 -0.50861E-03 1040 0.153E-01 0.258E-01
DAV: 4 -0.142840960019E+04 0.27463E-03 -0.40700E-03 1008 0.114E-01 0.956E-02
DAV: 5 -0.142840960722E+04 -0.70322E-05 -0.55435E-04 1064 0.471E-02 0.459E-02
DAV: 6 -0.142840960256E+04 0.46616E-05 -0.14748E-04 1016 0.216E-02 0.236E-02
DAV: 7 -0.142840959661E+04 0.59488E-05 -0.23729E-05 744 0.105E-02
4 F= -.14284096E+04 E0= -.14284257E+04 d E =-.129628E-01
trial-energy change: -0.012963 1 .order -0.013048 -0.042071 0.015975
step: 0.6114(harm= 0.6129) dis= 0.00598 next Energy= -1428.411811 (dE=-0.152E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841117500E+04 -0.15724E-02 -0.36260E-01 912 0.103E+00 0.165E-01
DAV: 2 -0.142841193979E+04 -0.76479E-03 -0.10367E-02 1032 0.155E-01 0.113E-01
DAV: 3 -0.142841181235E+04 0.12744E-03 -0.37352E-04 1032 0.415E-02 0.715E-02
DAV: 4 -0.142841179387E+04 0.18477E-04 -0.31067E-04 1016 0.315E-02 0.257E-02
DAV: 5 -0.142841179533E+04 -0.14606E-05 -0.40741E-05 872 0.129E-02
5 F= -.14284118E+04 E0= -.14284279E+04 d E =-.151615E-01
curvature: -0.43 expect dE=-0.190E-01 dE for cont linesearch -0.238E-06
trial: gam= 0.88651 g(F)= 0.441E-01 g(S)= 0.000E+00 ort = 0.197E-03 (trialstep = 0.561E+00)
search vector abs. value= 0.994E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142840524959E+04 0.65443E-02 -0.34795E+00 896 0.314E+00 0.498E-01
DAV: 2 -0.142841191812E+04 -0.66685E-02 -0.99724E-02 1064 0.459E-01 0.293E-01
DAV: 3 -0.142841083605E+04 0.10821E-02 -0.32199E-03 1056 0.114E-01 0.176E-01
DAV: 4 -0.142841068694E+04 0.14912E-03 -0.21333E-03 1032 0.814E-02 0.665E-02
DAV: 5 -0.142841069044E+04 -0.35061E-05 -0.32250E-04 1024 0.348E-02 0.312E-02
DAV: 6 -0.142841068652E+04 0.39233E-05 -0.60369E-05 1000 0.143E-02
6 F= -.14284107E+04 E0= -.14284265E+04 d E =0.110881E-02
trial-energy change: 0.001109 1 .order 0.001012 -0.024871 0.026896
step: 0.2681(harm= 0.2697) dis= 0.00293 next Energy= -1428.417725 (dE=-0.593E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841621095E+04 -0.55205E-02 -0.94835E-01 912 0.164E+00 0.257E-01
DAV: 2 -0.142841802648E+04 -0.18155E-02 -0.26430E-02 1064 0.237E-01 0.151E-01
DAV: 3 -0.142841774396E+04 0.28252E-03 -0.84185E-04 1048 0.585E-02 0.900E-02
DAV: 4 -0.142841770915E+04 0.34814E-04 -0.56675E-04 1024 0.420E-02 0.329E-02
DAV: 5 -0.142841771078E+04 -0.16323E-05 -0.84752E-05 1008 0.174E-02
7 F= -.14284177E+04 E0= -.14284336E+04 d E =-.591545E-02
curvature: -0.30 expect dE=-0.280E-02 dE for cont linesearch -0.119E-07
trial: gam= 0.21557 g(F)= 0.927E-02 g(S)= 0.000E+00 ort = 0.626E-04 (trialstep = 0.503E+00)
search vector abs. value= 0.139E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841921169E+04 -0.15025E-02 -0.38358E-01 912 0.106E+00 0.143E-01
DAV: 2 -0.142841996329E+04 -0.75159E-03 -0.10106E-02 1056 0.153E-01 0.927E-02
DAV: 3 -0.142841988627E+04 0.77021E-04 -0.40144E-04 1080 0.364E-02 0.555E-02
DAV: 4 -0.142841986387E+04 0.22397E-04 -0.11376E-04 1024 0.215E-02 0.201E-02
DAV: 5 -0.142841986277E+04 0.11022E-05 -0.22210E-05 712 0.104E-02
8 F= -.14284199E+04 E0= -.14284357E+04 d E =-.215199E-02
trial-energy change: -0.002152 1 .order -0.002157 -0.004667 0.000354
step: 0.4672(harm= 0.4672) dis= 0.00240 next Energy= -1428.419880 (dE=-0.217E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142841987242E+04 -0.85484E-05 -0.19068E-03 912 0.748E-02 0.104E-02
DAV: 2 -0.142841987509E+04 -0.26706E-05 -0.48168E-05 856 0.112E-02
9 F= -.14284199E+04 E0= -.14284357E+04 d E =-.216431E-02
curvature: -0.35 expect dE=-0.245E-02 dE for cont linesearch -0.177E-08
trial: gam= 0.75699 g(F)= 0.701E-02 g(S)= 0.000E+00 ort = 0.839E-05 (trialstep = 0.460E+00)
search vector abs. value= 0.150E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842115640E+04 -0.12840E-02 -0.35236E-01 896 0.101E+00 0.131E-01
DAV: 2 -0.142842178335E+04 -0.62695E-03 -0.80567E-03 1048 0.135E-01 0.847E-02
DAV: 3 -0.142842173391E+04 0.49444E-04 -0.25982E-04 1072 0.310E-02 0.519E-02
DAV: 4 -0.142842172066E+04 0.13250E-04 -0.10714E-04 1000 0.196E-02 0.169E-02
DAV: 5 -0.142842172072E+04 -0.59234E-07 -0.17933E-05 640 0.921E-03
10 F= -.14284217E+04 E0= -.14284375E+04 d E =-.184563E-02
trial-energy change: -0.001846 1 .order -0.001853 -0.003225 -0.000480
step: 0.5403(harm= 0.5403) dis= 0.00204 next Energy= -1428.421770 (dE=-0.189E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842174646E+04 -0.25796E-04 -0.10786E-02 912 0.177E-01 0.243E-02
DAV: 2 -0.142842176667E+04 -0.20209E-04 -0.25234E-04 1064 0.238E-02 0.149E-02
DAV: 3 -0.142842176513E+04 0.15336E-05 -0.62556E-06 528 0.541E-03
11 F= -.14284218E+04 E0= -.14284375E+04 d E =-.189004E-02
curvature: -0.58 expect dE=-0.406E-02 dE for cont linesearch -0.196E-06
trial: gam= 0.99332 g(F)= 0.703E-02 g(S)= 0.000E+00 ort = 0.714E-04 (trialstep = 0.325E+00)
search vector abs. value= 0.220E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842267831E+04 -0.91164E-03 -0.27922E-01 896 0.898E-01 0.118E-01
DAV: 2 -0.142842323415E+04 -0.55584E-03 -0.68250E-03 1056 0.123E-01 0.726E-02
DAV: 3 -0.142842320239E+04 0.31763E-04 -0.20604E-04 1056 0.272E-02 0.445E-02
DAV: 4 -0.142842319734E+04 0.50479E-05 -0.74376E-05 1024 0.182E-02
12 F= -.14284232E+04 E0= -.14284389E+04 d E =-.143221E-02
trial-energy change: -0.001432 1 .order -0.001400 -0.002308 -0.000492
step: 0.4130(harm= 0.4130) dis= 0.00199 next Energy= -1428.423232 (dE=-0.147E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842324353E+04 -0.41141E-04 -0.20559E-02 912 0.243E-01 0.359E-02
DAV: 2 -0.142842328313E+04 -0.39603E-04 -0.50093E-04 1056 0.335E-02 0.209E-02
DAV: 3 -0.142842328077E+04 0.23591E-05 -0.14387E-05 624 0.790E-03
13 F= -.14284233E+04 E0= -.14284390E+04 d E =-.151564E-02
curvature: -0.64 expect dE=-0.266E-02 dE for cont linesearch -0.182E-05
trial: gam= 0.57365 g(F)= 0.416E-02 g(S)= 0.000E+00 ort = 0.250E-03 (trialstep = 0.343E+00)
search vector abs. value= 0.117E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842406658E+04 -0.78344E-03 -0.15383E-01 896 0.660E-01 0.894E-02
DAV: 2 -0.142842434382E+04 -0.27724E-03 -0.35744E-03 1032 0.895E-02 0.552E-02
DAV: 3 -0.142842432497E+04 0.18852E-04 -0.10652E-04 1072 0.204E-02 0.332E-02
DAV: 4 -0.142842432333E+04 0.16407E-05 -0.50464E-05 984 0.142E-02
14 F= -.14284243E+04 E0= -.14284400E+04 d E =-.104255E-02
trial-energy change: -0.001043 1 .order -0.001017 -0.001475 -0.000559
step: 0.5516(harm= 0.5516) dis= 0.00194 next Energy= -1428.424468 (dE=-0.119E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842442719E+04 -0.10222E-03 -0.57544E-02 896 0.403E-01 0.565E-02
DAV: 2 -0.142842453273E+04 -0.10555E-03 -0.13555E-03 1032 0.554E-02 0.343E-02
DAV: 3 -0.142842452578E+04 0.69509E-05 -0.38901E-05 904 0.129E-02
15 F= -.14284245E+04 E0= -.14284402E+04 d E =-.124501E-02
curvature: -0.75 expect dE=-0.259E-02 dE for cont linesearch -0.245E-05
trial: gam= 0.82373 g(F)= 0.347E-02 g(S)= 0.000E+00 ort = 0.196E-03 (trialstep = 0.383E+00)
search vector abs. value= 0.117E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842514356E+04 -0.61082E-03 -0.19618E-01 896 0.741E-01 0.101E-01
DAV: 2 -0.142842547282E+04 -0.32927E-03 -0.43127E-03 1032 0.972E-02 0.607E-02
DAV: 3 -0.142842545497E+04 0.17859E-04 -0.13116E-04 1080 0.215E-02 0.360E-02
DAV: 4 -0.142842545451E+04 0.45905E-06 -0.49436E-05 992 0.152E-02
16 F= -.14284255E+04 E0= -.14284412E+04 d E =-.928723E-03
trial-energy change: -0.000929 1 .order -0.000897 -0.001390 -0.000404
step: 0.5400(harm= 0.5400) dis= 0.00171 next Energy= -1428.425505 (dE=-0.979E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842550955E+04 -0.54584E-04 -0.33015E-02 896 0.304E-01 0.435E-02
DAV: 2 -0.142842556480E+04 -0.55254E-04 -0.73915E-04 1032 0.407E-02 0.250E-02
DAV: 3 -0.142842556215E+04 0.26530E-05 -0.21475E-05 680 0.928E-03
17 F= -.14284256E+04 E0= -.14284413E+04 d E =-.103637E-02
curvature: -0.87 expect dE=-0.353E-02 dE for cont linesearch -0.293E-05
trial: gam= 1.16533 g(F)= 0.405E-02 g(S)= 0.000E+00 ort = 0.199E-03 (trialstep = 0.238E+00)
search vector abs. value= 0.204E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842615051E+04 -0.58570E-03 -0.13051E-01 896 0.604E-01 0.814E-02
DAV: 2 -0.142842637135E+04 -0.22084E-03 -0.28520E-03 1024 0.790E-02 0.496E-02
DAV: 3 -0.142842636025E+04 0.11099E-04 -0.81843E-05 1064 0.172E-02 0.295E-02
DAV: 4 -0.142842636055E+04 -0.29229E-06 -0.36958E-05 872 0.129E-02
18 F= -.14284264E+04 E0= -.14284421E+04 d E =-.798394E-03
trial-energy change: -0.000798 1 .order -0.000772 -0.001018 -0.000525
step: 0.4910(harm= 0.4910) dis= 0.00196 next Energy= -1428.426614 (dE=-0.105E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842646951E+04 -0.10925E-03 -0.14885E-01 896 0.644E-01 0.868E-02
DAV: 2 -0.142842672957E+04 -0.26007E-03 -0.33304E-03 1024 0.855E-02 0.522E-02
DAV: 3 -0.142842671637E+04 0.13203E-04 -0.92134E-05 1064 0.187E-02 0.316E-02
DAV: 4 -0.142842671621E+04 0.16281E-06 -0.44988E-05 920 0.142E-02
19 F= -.14284267E+04 E0= -.14284424E+04 d E =-.115406E-02
curvature: -1.17 expect dE=-0.416E-02 dE for cont linesearch -0.249E-05
trial: gam= 0.84929 g(F)= 0.356E-02 g(S)= 0.000E+00 ort = 0.208E-03 (trialstep = 0.288E+00)
search vector abs. value= 0.186E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842728749E+04 -0.57112E-03 -0.16984E-01 896 0.686E-01 0.938E-02
DAV: 2 -0.142842757345E+04 -0.28595E-03 -0.37187E-03 1024 0.907E-02 0.569E-02
DAV: 3 -0.142842755542E+04 0.18028E-04 -0.10987E-04 1056 0.205E-02 0.340E-02
DAV: 4 -0.142842755589E+04 -0.47506E-06 -0.52560E-05 960 0.150E-02
20 F= -.14284276E+04 E0= -.14284432E+04 d E =-.839686E-03
trial-energy change: -0.000840 1 .order -0.000788 -0.001077 -0.000499
step: 0.4274(harm= 0.5376) dis= 0.00157 next Energy= -1428.427682 (dE=-0.966E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842769732E+04 -0.14190E-03 -0.39520E-02 896 0.331E-01 0.471E-02
DAV: 2 -0.142842776401E+04 -0.66696E-04 -0.87510E-04 1024 0.441E-02 0.280E-02
DAV: 3 -0.142842775976E+04 0.42556E-05 -0.23590E-05 720 0.101E-02
21 F= -.14284278E+04 E0= -.14284434E+04 d E =-.104355E-02
curvature: -1.08 expect dE=-0.253E-02 dE for cont linesearch -0.606E-04
ZBRENT: increasing intervall
opt : 0.7052 next Energy= -1428.427847 (dE=-0.113E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842754318E+04 0.22084E-03 -0.15641E-01 896 0.659E-01 0.910E-02
DAV: 2 -0.142842779646E+04 -0.25329E-03 -0.33302E-03 1024 0.857E-02 0.555E-02
DAV: 3 -0.142842778039E+04 0.16072E-04 -0.10123E-04 1056 0.194E-02 0.326E-02
DAV: 4 -0.142842778091E+04 -0.52267E-06 -0.45665E-05 936 0.141E-02
22 F= -.14284278E+04 E0= -.14284434E+04 d E =-.106470E-02
curvature: -1.56 expect dE=-0.105E-01 dE for cont linesearch -0.945E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5636 next Energy= -1428.427829 (dE=-0.111E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842777192E+04 0.84710E-05 -0.40647E-02 896 0.336E-01 0.427E-02
DAV: 2 -0.142842784036E+04 -0.68447E-04 -0.87257E-04 1016 0.438E-02 0.272E-02
DAV: 3 -0.142842783499E+04 0.53748E-05 -0.23850E-05 736 0.963E-03
23 F= -.14284278E+04 E0= -.14284434E+04 d E =-.111878E-02
curvature: -1.15 expect dE=-0.466E-02 dE for cont linesearch -0.479E-06
trial: gam= 1.24640 g(F)= 0.405E-02 g(S)= 0.000E+00 ort = 0.880E-04 (trialstep = 0.193E+00)
search vector abs. value= 0.332E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842828141E+04 -0.44104E-03 -0.12848E-01 896 0.598E-01 0.763E-02
DAV: 2 -0.142842850128E+04 -0.21988E-03 -0.28020E-03 1008 0.788E-02 0.495E-02
DAV: 3 -0.142842848509E+04 0.16194E-04 -0.72287E-05 1064 0.177E-02 0.304E-02
DAV: 4 -0.142842848376E+04 0.13270E-05 -0.43287E-05 936 0.131E-02
24 F= -.14284285E+04 E0= -.14284441E+04 d E =-.648772E-03
trial-energy change: -0.000649 1 .order -0.000631 -0.000802 -0.000461
step: 0.4533(harm= 0.4533) dis= 0.00227 next Energy= -1428.428778 (dE=-0.943E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842853192E+04 -0.46833E-04 -0.23396E-01 896 0.806E-01 0.109E-01
DAV: 2 -0.142842891935E+04 -0.38743E-03 -0.50317E-03 1016 0.106E-01 0.690E-02
DAV: 3 -0.142842889211E+04 0.27247E-04 -0.13460E-04 1072 0.242E-02 0.419E-02
DAV: 4 -0.142842889208E+04 0.20227E-07 -0.82104E-05 992 0.180E-02
25 F= -.14284289E+04 E0= -.14284445E+04 d E =-.105710E-02
curvature: -1.81 expect dE=-0.587E-02 dE for cont linesearch -0.322E-05
trial: gam= 0.62090 g(F)= 0.324E-02 g(S)= 0.000E+00 ort = 0.243E-03 (trialstep = 0.245E+00)
search vector abs. value= 0.164E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842944037E+04 -0.54827E-03 -0.95791E-02 896 0.518E-01 0.725E-02
DAV: 2 -0.142842959321E+04 -0.15284E-03 -0.20974E-03 1040 0.691E-02 0.449E-02
DAV: 3 -0.142842958085E+04 0.12360E-04 -0.63322E-05 1064 0.161E-02 0.267E-02
DAV: 4 -0.142842958055E+04 0.29983E-06 -0.33230E-05 816 0.117E-02
26 F= -.14284296E+04 E0= -.14284452E+04 d E =-.688467E-03
trial-energy change: -0.000688 1 .order -0.000654 -0.000831 -0.000478
step: 0.5764(harm= 0.5764) dis= 0.00221 next Energy= -1428.429870 (dE=-0.978E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142842967652E+04 -0.95671E-04 -0.17552E-01 896 0.701E-01 0.962E-02
DAV: 2 -0.142842995885E+04 -0.28233E-03 -0.38017E-03 1032 0.928E-02 0.599E-02
DAV: 3 -0.142842993683E+04 0.22016E-04 -0.11400E-04 1064 0.213E-02 0.357E-02
DAV: 4 -0.142842993576E+04 0.10712E-05 -0.59592E-05 992 0.156E-02
27 F= -.14284299E+04 E0= -.14284455E+04 d E =-.104368E-02
curvature: -1.39 expect dE=-0.477E-02 dE for cont linesearch -0.997E-06
trial: gam= 1.21839 g(F)= 0.343E-02 g(S)= 0.000E+00 ort =-0.108E-03 (trialstep = 0.185E+00)
search vector abs. value= 0.274E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843033936E+04 -0.40253E-03 -0.88157E-02 896 0.497E-01 0.687E-02
DAV: 2 -0.142843048337E+04 -0.14401E-03 -0.19061E-03 1040 0.655E-02 0.431E-02
DAV: 3 -0.142843047208E+04 0.11293E-04 -0.52107E-05 1016 0.153E-02 0.260E-02
DAV: 4 -0.142843047181E+04 0.26398E-06 -0.32590E-05 832 0.112E-02
28 F= -.14284305E+04 E0= -.14284461E+04 d E =-.536053E-03
trial-energy change: -0.000536 1 .order -0.000504 -0.000612 -0.000395
step: 0.5232(harm= 0.5232) dis= 0.00288 next Energy= -1428.430799 (dE=-0.864E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843042424E+04 0.47837E-04 -0.29200E-01 896 0.905E-01 0.122E-01
DAV: 2 -0.142843090031E+04 -0.47607E-03 -0.62312E-03 1032 0.118E-01 0.775E-02
DAV: 3 -0.142843086420E+04 0.36110E-04 -0.17377E-04 1088 0.273E-02 0.465E-02
DAV: 4 -0.142843086241E+04 0.17842E-05 -0.97957E-05 1000 0.196E-02
29 F= -.14284309E+04 E0= -.14284464E+04 d E =-.926650E-03
curvature: -2.17 expect dE=-0.797E-02 dE for cont linesearch -0.539E-05
trial: gam= 0.99247 g(F)= 0.367E-02 g(S)= 0.000E+00 ort =-0.261E-03 (trialstep = 0.230E+00)
search vector abs. value= 0.302E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843128782E+04 -0.42362E-03 -0.14968E-01 896 0.646E-01 0.891E-02
DAV: 2 -0.142843152856E+04 -0.24075E-03 -0.31866E-03 1040 0.849E-02 0.561E-02
DAV: 3 -0.142843150987E+04 0.18690E-04 -0.87539E-05 1080 0.197E-02 0.338E-02
DAV: 4 -0.142843150896E+04 0.90896E-06 -0.52889E-05 936 0.144E-02
30 F= -.14284315E+04 E0= -.14284471E+04 d E =-.646553E-03
trial-energy change: -0.000647 1 .order -0.000591 -0.000784 -0.000398
step: 0.3349(harm= 0.4674) dis= 0.00220 next Energy= -1428.431605 (dE=-0.743E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843162556E+04 -0.11568E-03 -0.31229E-02 896 0.295E-01 0.419E-02
DAV: 2 -0.142843167606E+04 -0.50501E-04 -0.67480E-04 1040 0.392E-02 0.260E-02
DAV: 3 -0.142843167202E+04 0.40365E-05 -0.16977E-05 680 0.921E-03
31 F= -.14284317E+04 E0= -.14284473E+04 d E =-.809612E-03
curvature: -1.43 expect dE=-0.271E-02 dE for cont linesearch -0.703E-04
ZBRENT: increasing intervall
opt : 0.5448 next Energy= -1428.431821 (dE=-0.958E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843157894E+04 0.97117E-04 -0.12343E-01 896 0.587E-01 0.807E-02
DAV: 2 -0.142843176679E+04 -0.18785E-03 -0.25258E-03 1040 0.755E-02 0.512E-02
DAV: 3 -0.142843175202E+04 0.14765E-04 -0.70962E-05 1080 0.172E-02 0.301E-02
DAV: 4 -0.142843175119E+04 0.83356E-06 -0.38823E-05 888 0.125E-02
32 F= -.14284318E+04 E0= -.14284474E+04 d E =-.888780E-03
curvature: -3.02 expect dE=-0.123E-01 dE for cont linesearch -0.383E-04
trial: gam= 1.23553 g(F)= 0.409E-02 g(S)= 0.000E+00 ort =-0.619E-03 (trialstep = 0.182E+00)
search vector abs. value= 0.486E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843205548E+04 -0.30346E-03 -0.15344E-01 896 0.652E-01 0.882E-02
DAV: 2 -0.142843229982E+04 -0.24434E-03 -0.31838E-03 1032 0.846E-02 0.551E-02
DAV: 3 -0.142843228099E+04 0.18828E-04 -0.81060E-05 1072 0.190E-02 0.331E-02
DAV: 4 -0.142843228051E+04 0.47828E-06 -0.49666E-05 928 0.141E-02
33 F= -.14284323E+04 E0= -.14284479E+04 d E =-.529324E-03
trial-energy change: -0.000529 1 .order -0.000479 -0.000605 -0.000353
step: 0.2730(harm= 0.4374) dis= 0.00217 next Energy= -1428.432375 (dE=-0.624E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843239669E+04 -0.11570E-03 -0.38690E-02 896 0.327E-01 0.461E-02
DAV: 2 -0.142843245832E+04 -0.61636E-04 -0.81513E-04 1040 0.430E-02 0.282E-02
DAV: 3 -0.142843245349E+04 0.48331E-05 -0.19357E-05 712 0.990E-03
34 F= -.14284325E+04 E0= -.14284481E+04 d E =-.702300E-03
curvature: -1.87 expect dE=-0.473E-02 dE for cont linesearch -0.103E-03
ZBRENT: increasing intervall
opt : 0.4553 next Energy= -1428.432694 (dE=-0.943E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843240438E+04 0.53940E-04 -0.15290E-01 896 0.651E-01 0.892E-02
DAV: 2 -0.142843263533E+04 -0.23095E-03 -0.30725E-03 1040 0.830E-02 0.558E-02
DAV: 3 -0.142843261753E+04 0.17799E-04 -0.81577E-05 1064 0.186E-02 0.326E-02
DAV: 4 -0.142843261734E+04 0.18846E-06 -0.45903E-05 912 0.137E-02
35 F= -.14284326E+04 E0= -.14284483E+04 d E =-.866151E-03
curvature: -4.40 expect dE=-0.149E-01 dE for cont linesearch -0.853E-06
trial: gam= 0.50819 g(F)= 0.339E-02 g(S)= 0.000E+00 ort =-0.972E-04 (trialstep = 0.236E+00)
search vector abs. value= 0.158E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843307501E+04 -0.45748E-03 -0.85070E-02 896 0.489E-01 0.679E-02
DAV: 2 -0.142843321331E+04 -0.13830E-03 -0.18640E-03 1040 0.658E-02 0.443E-02
DAV: 3 -0.142843319834E+04 0.14971E-04 -0.54377E-05 1024 0.159E-02 0.268E-02
DAV: 4 -0.142843319659E+04 0.17563E-05 -0.38231E-05 872 0.120E-02
36 F= -.14284332E+04 E0= -.14284489E+04 d E =-.579246E-03
trial-energy change: -0.000579 1 .order -0.000546 -0.000789 -0.000304
step: 0.3845(harm= 0.3845) dis= 0.00141 next Energy= -1428.433259 (dE=-0.642E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843326049E+04 -0.62148E-04 -0.33352E-02 896 0.306E-01 0.436E-02
DAV: 2 -0.142843331522E+04 -0.54727E-04 -0.73787E-04 1048 0.414E-02 0.281E-02
DAV: 3 -0.142843330920E+04 0.60146E-05 -0.19294E-05 688 0.100E-02
37 F= -.14284333E+04 E0= -.14284490E+04 d E =-.691863E-03
curvature: -0.91 expect dE=-0.174E-02 dE for cont linesearch -0.184E-05
trial: gam= 0.59163 g(F)= 0.190E-02 g(S)= 0.000E+00 ort = 0.179E-03 (trialstep = 0.266E+00)
search vector abs. value= 0.766E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843365229E+04 -0.33707E-03 -0.51079E-02 896 0.383E-01 0.521E-02
DAV: 2 -0.142843373095E+04 -0.78660E-04 -0.10487E-03 1048 0.492E-02 0.342E-02
DAV: 3 -0.142843372341E+04 0.75402E-05 -0.31312E-05 808 0.119E-02
38 F= -.14284337E+04 E0= -.14284494E+04 d E =-.414208E-03
trial-energy change: -0.000414 1 .order -0.000418 -0.000535 -0.000300
step: 0.6077(harm= 0.6077) dis= 0.00147 next Energy= -1428.433920 (dE=-0.610E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843378310E+04 -0.52148E-04 -0.83936E-02 896 0.490E-01 0.674E-02
DAV: 2 -0.142843391049E+04 -0.12738E-03 -0.17003E-03 1048 0.626E-02 0.445E-02
DAV: 3 -0.142843389801E+04 0.12473E-04 -0.52502E-05 984 0.153E-02 0.263E-02
DAV: 4 -0.142843389725E+04 0.75876E-06 -0.29977E-05 800 0.114E-02
39 F= -.14284339E+04 E0= -.14284496E+04 d E =-.588048E-03
curvature: -1.16 expect dE=-0.307E-02 dE for cont linesearch -0.254E-05
trial: gam= 1.48332 g(F)= 0.265E-02 g(S)= 0.000E+00 ort =-0.130E-03 (trialstep = 0.134E+00)
search vector abs. value= 0.191E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843414544E+04 -0.24743E-03 -0.31959E-02 896 0.300E-01 0.404E-02
DAV: 2 -0.142843419536E+04 -0.49919E-04 -0.65503E-04 1016 0.388E-02 0.258E-02
DAV: 3 -0.142843419156E+04 0.37925E-05 -0.16576E-05 640 0.896E-03
40 F= -.14284342E+04 E0= -.14284499E+04 d E =-.294312E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000294 1 .order -0.000291 -0.000329 -0.000252
step: 0.5359(harm= 0.5715) dis= 0.00199 next Energy= -1428.434600 (dE=-0.703E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843413604E+04 0.59319E-04 -0.28592E-01 896 0.898E-01 0.118E-01
DAV: 2 -0.142843456365E+04 -0.42761E-03 -0.56508E-03 1016 0.113E-01 0.767E-02
DAV: 3 -0.142843452958E+04 0.34074E-04 -0.16061E-04 1056 0.257E-02 0.450E-02
DAV: 4 -0.142843452929E+04 0.28957E-06 -0.92581E-05 1016 0.192E-02
41 F= -.14284345E+04 E0= -.14284503E+04 d E =-.632032E-03
curvature: -2.21 expect dE=-0.557E-02 dE for cont linesearch -0.271E-04
trial: gam= 0.86684 g(F)= 0.252E-02 g(S)= 0.000E+00 ort =-0.485E-03 (trialstep = 0.214E+00)
search vector abs. value= 0.161E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843481290E+04 -0.28332E-03 -0.68128E-02 896 0.438E-01 0.611E-02
DAV: 2 -0.142843492482E+04 -0.11192E-03 -0.14805E-03 1032 0.585E-02 0.382E-02
DAV: 3 -0.142843491713E+04 0.76933E-05 -0.44678E-05 944 0.135E-02
42 F= -.14284349E+04 E0= -.14284507E+04 d E =-.387842E-03
trial-energy change: -0.000388 1 .order -0.000365 -0.000451 -0.000279
step: 0.5637(harm= 0.5637) dis= 0.00206 next Energy= -1428.435122 (dE=-0.592E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843482001E+04 0.10482E-03 -0.17860E-01 896 0.710E-01 0.992E-02
DAV: 2 -0.142843509443E+04 -0.27442E-03 -0.37079E-03 1032 0.922E-02 0.626E-02
DAV: 3 -0.142843507418E+04 0.20245E-04 -0.11785E-04 1064 0.208E-02 0.361E-02
DAV: 4 -0.142843507393E+04 0.25323E-06 -0.51301E-05 992 0.149E-02
43 F= -.14284351E+04 E0= -.14284508E+04 d E =-.544642E-03
curvature: -2.15 expect dE=-0.610E-02 dE for cont linesearch -0.463E-04
ZBRENT: interpolating
opt : 0.4552 next Energy= -1428.435106 (dE=-0.577E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843506531E+04 0.88744E-05 -0.17238E-02 896 0.221E-01 0.277E-02
DAV: 2 -0.142843509212E+04 -0.26810E-04 -0.36054E-04 1016 0.286E-02 0.185E-02
DAV: 3 -0.142843508919E+04 0.29302E-05 -0.90508E-06 520 0.613E-03
44 F= -.14284351E+04 E0= -.14284508E+04 d E =-.559901E-03
curvature: -1.48 expect dE=-0.287E-02 dE for cont linesearch -0.127E-05
trial: gam= 0.62472 g(F)= 0.193E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.263E+00)
search vector abs. value= 0.834E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843539731E+04 -0.30520E-03 -0.56986E-02 896 0.404E-01 0.533E-02
DAV: 2 -0.142843549932E+04 -0.10200E-03 -0.13069E-03 1024 0.549E-02 0.341E-02
DAV: 3 -0.142843549086E+04 0.84609E-05 -0.36906E-05 864 0.126E-02
45 F= -.14284355E+04 E0= -.14284513E+04 d E =-.401670E-03
trial-energy change: -0.000402 1 .order -0.000406 -0.000527 -0.000284
step: 0.5709(harm= 0.5709) dis= 0.00142 next Energy= -1428.435662 (dE=-0.573E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843553226E+04 -0.32944E-04 -0.77436E-02 896 0.471E-01 0.675E-02
DAV: 2 -0.142843565707E+04 -0.12480E-03 -0.16789E-03 1032 0.621E-02 0.426E-02
DAV: 3 -0.142843564699E+04 0.10078E-04 -0.54585E-05 1024 0.148E-02 0.247E-02
DAV: 4 -0.142843564628E+04 0.71089E-06 -0.22293E-05 648 0.103E-02
46 F= -.14284356E+04 E0= -.14284514E+04 d E =-.557089E-03
curvature: -1.19 expect dE=-0.283E-02 dE for cont linesearch -0.847E-06
trial: gam= 1.35908 g(F)= 0.238E-02 g(S)= 0.000E+00 ort =-0.772E-04 (trialstep = 0.154E+00)
search vector abs. value= 0.176E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843587518E+04 -0.22820E-03 -0.42411E-02 896 0.347E-01 0.467E-02
DAV: 2 -0.142843594917E+04 -0.73986E-04 -0.93842E-04 1040 0.459E-02 0.288E-02
DAV: 3 -0.142843594428E+04 0.48945E-05 -0.23627E-05 752 0.103E-02
47 F= -.14284359E+04 E0= -.14284518E+04 d E =-.297999E-03
trial-energy change: -0.000298 1 .order -0.000296 -0.000350 -0.000241
step: 0.4941(harm= 0.4941) dis= 0.00177 next Energy= -1428.436209 (dE=-0.562E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843584951E+04 0.99663E-04 -0.20620E-01 896 0.766E-01 0.102E-01
DAV: 2 -0.142843619516E+04 -0.34566E-03 -0.44320E-03 1032 0.995E-02 0.640E-02
DAV: 3 -0.142843617164E+04 0.23525E-04 -0.12085E-04 1056 0.220E-02 0.375E-02
DAV: 4 -0.142843617135E+04 0.29177E-06 -0.62442E-05 984 0.159E-02
48 F= -.14284362E+04 E0= -.14284520E+04 d E =-.525071E-03
curvature: -1.91 expect dE=-0.416E-02 dE for cont linesearch -0.223E-04
ZBRENT: interpolating
opt : 0.4178 next Energy= -1428.436189 (dE=-0.542E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843615761E+04 0.14024E-04 -0.10284E-02 896 0.171E-01 0.205E-02
DAV: 2 -0.142843617435E+04 -0.16738E-04 -0.21978E-04 1016 0.222E-02 0.138E-02
DAV: 3 -0.142843617263E+04 0.17178E-05 -0.52753E-06 496 0.469E-03
49 F= -.14284362E+04 E0= -.14284520E+04 d E =-.526359E-03
curvature: -1.48 expect dE=-0.240E-02 dE for cont linesearch -0.275E-05
trial: gam= 0.52480 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.207E+00)
search vector abs. value= 0.665E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843641166E+04 -0.23731E-03 -0.29703E-02 896 0.291E-01 0.373E-02
DAV: 2 -0.142843646284E+04 -0.51178E-04 -0.66213E-04 1008 0.391E-02 0.236E-02
DAV: 3 -0.142843645826E+04 0.45801E-05 -0.16775E-05 664 0.864E-03
50 F= -.14284365E+04 E0= -.14284523E+04 d E =-.285623E-03
trial-energy change: -0.000286 1 .order -0.000288 -0.000354 -0.000223
step: 0.5578(harm= 0.5578) dis= 0.00115 next Energy= -1428.436650 (dE=-0.478E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843651429E+04 -0.51453E-04 -0.84573E-02 896 0.492E-01 0.661E-02
DAV: 2 -0.142843664927E+04 -0.13498E-03 -0.17931E-03 1032 0.644E-02 0.412E-02
DAV: 3 -0.142843663850E+04 0.10771E-04 -0.54611E-05 1016 0.146E-02 0.239E-02
DAV: 4 -0.142843663770E+04 0.80631E-06 -0.24781E-05 656 0.105E-02
51 F= -.14284366E+04 E0= -.14284525E+04 d E =-.465062E-03
curvature: -1.08 expect dE=-0.165E-02 dE for cont linesearch -0.208E-05
trial: gam= 1.07382 g(F)= 0.153E-02 g(S)= 0.000E+00 ort =-0.113E-03 (trialstep = 0.206E+00)
search vector abs. value= 0.895E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843682093E+04 -0.18242E-03 -0.37674E-02 896 0.327E-01 0.444E-02
DAV: 2 -0.142843688448E+04 -0.63550E-04 -0.83848E-04 1016 0.439E-02 0.285E-02
DAV: 3 -0.142843687899E+04 0.54872E-05 -0.21800E-05 720 0.102E-02
52 F= -.14284369E+04 E0= -.14284527E+04 d E =-.241293E-03
trial-energy change: -0.000241 1 .order -0.000235 -0.000289 -0.000181
step: 0.5518(harm= 0.5518) dis= 0.00141 next Energy= -1428.437025 (dE=-0.388E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843684029E+04 0.44190E-04 -0.10552E-01 896 0.548E-01 0.749E-02
DAV: 2 -0.142843700655E+04 -0.16626E-03 -0.22464E-03 1016 0.719E-02 0.481E-02
DAV: 3 -0.142843699288E+04 0.13671E-04 -0.68306E-05 1072 0.168E-02 0.285E-02
DAV: 4 -0.142843699242E+04 0.45857E-06 -0.38756E-05 872 0.125E-02
53 F= -.14284370E+04 E0= -.14284528E+04 d E =-.354724E-03
curvature: -1.76 expect dE=-0.372E-02 dE for cont linesearch -0.193E-04
ZBRENT: interpolating
opt : 0.4610 next Energy= -1428.437007 (dE=-0.369E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843698742E+04 0.54580E-05 -0.72529E-03 896 0.144E-01 0.177E-02
DAV: 2 -0.142843699907E+04 -0.11647E-04 -0.15342E-04 992 0.187E-02 0.121E-02
DAV: 3 -0.142843699781E+04 0.12594E-05 -0.41732E-06 496 0.429E-03
54 F= -.14284370E+04 E0= -.14284528E+04 d E =-.360112E-03
curvature: -1.30 expect dE=-0.199E-02 dE for cont linesearch -0.885E-06
trial: gam= 0.86847 g(F)= 0.153E-02 g(S)= 0.000E+00 ort = 0.782E-04 (trialstep = 0.257E+00)
search vector abs. value= 0.842E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843721048E+04 -0.21141E-03 -0.58972E-02 896 0.410E-01 0.534E-02
DAV: 2 -0.142843731607E+04 -0.10559E-03 -0.13450E-03 1040 0.552E-02 0.336E-02
DAV: 3 -0.142843730770E+04 0.83698E-05 -0.33084E-05 832 0.119E-02
55 F= -.14284373E+04 E0= -.14284531E+04 d E =-.309893E-03
trial-energy change: -0.000310 1 .order -0.000314 -0.000411 -0.000218
step: 0.5458(harm= 0.5458) dis= 0.00142 next Energy= -1428.437435 (dE=-0.437E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843731198E+04 0.40945E-05 -0.73699E-02 896 0.458E-01 0.642E-02
DAV: 2 -0.142843743125E+04 -0.11927E-03 -0.15943E-03 1048 0.603E-02 0.395E-02
DAV: 3 -0.142843742259E+04 0.86588E-05 -0.46925E-05 936 0.135E-02
56 F= -.14284374E+04 E0= -.14284532E+04 d E =-.424782E-03
curvature: -1.44 expect dE=-0.213E-02 dE for cont linesearch -0.105E-06
trial: gam= 1.07969 g(F)= 0.148E-02 g(S)= 0.000E+00 ort =-0.248E-04 (trialstep = 0.236E+00)
search vector abs. value= 0.112E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843760670E+04 -0.17545E-03 -0.62091E-02 896 0.419E-01 0.571E-02
DAV: 2 -0.142843770133E+04 -0.94634E-04 -0.12579E-03 1024 0.535E-02 0.367E-02
DAV: 3 -0.142843769450E+04 0.68374E-05 -0.34777E-05 856 0.123E-02
57 F= -.14284377E+04 E0= -.14284535E+04 d E =-.271904E-03
trial-energy change: -0.000272 1 .order -0.000272 -0.000343 -0.000201
step: 0.5696(harm= 0.5696) dis= 0.00161 next Energy= -1428.437837 (dE=-0.414E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843763952E+04 0.61810E-04 -0.12506E-01 896 0.595E-01 0.791E-02
DAV: 2 -0.142843783610E+04 -0.19658E-03 -0.25553E-03 1024 0.760E-02 0.511E-02
DAV: 3 -0.142843782205E+04 0.14055E-04 -0.69736E-05 1072 0.171E-02 0.300E-02
DAV: 4 -0.142843782260E+04 -0.54941E-06 -0.37755E-05 864 0.123E-02
58 F= -.14284378E+04 E0= -.14284536E+04 d E =-.400005E-03
curvature: -2.20 expect dE=-0.409E-02 dE for cont linesearch -0.946E-05
trial: gam= 1.23757 g(F)= 0.186E-02 g(S)= 0.000E+00 ort =-0.220E-03 (trialstep = 0.183E+00)
search vector abs. value= 0.185E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843799479E+04 -0.17274E-03 -0.62935E-02 896 0.420E-01 0.558E-02
DAV: 2 -0.142843809958E+04 -0.10479E-03 -0.13355E-03 1024 0.550E-02 0.352E-02
DAV: 3 -0.142843809194E+04 0.76433E-05 -0.31337E-05 800 0.121E-02
59 F= -.14284381E+04 E0= -.14284539E+04 d E =-.269343E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000269 1 .order -0.000255 -0.000291 -0.000220
step: 0.7338(harm= 0.7573) dis= 0.00265 next Energy= -1428.438423 (dE=-0.600E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843742957E+04 0.67001E-03 -0.56134E-01 896 0.125E+00 0.166E-01
DAV: 2 -0.142843832470E+04 -0.89513E-03 -0.11605E-02 1024 0.162E-01 0.105E-01
DAV: 3 -0.142843825994E+04 0.64768E-04 -0.30232E-04 1072 0.350E-02 0.612E-02
DAV: 4 -0.142843826040E+04 -0.46508E-06 -0.16457E-04 1016 0.253E-02 0.170E-02
DAV: 5 -0.142843825967E+04 0.73444E-06 -0.25654E-05 688 0.114E-02
60 F= -.14284383E+04 E0= -.14284541E+04 d E =-.437070E-03
curvature: -4.42 expect dE=-0.134E-01 dE for cont linesearch -0.109E-03
ZBRENT: interpolating
opt : 0.5353 next Energy= -1428.438327 (dE=-0.504E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843820686E+04 0.53546E-04 -0.73092E-02 896 0.453E-01 0.582E-02
DAV: 2 -0.142843832094E+04 -0.11409E-03 -0.15137E-03 1024 0.587E-02 0.375E-02
DAV: 3 -0.142843831127E+04 0.96758E-05 -0.39406E-05 888 0.127E-02
61 F= -.14284383E+04 E0= -.14284541E+04 d E =-.488671E-03
curvature: -2.72 expect dE=-0.447E-02 dE for cont linesearch -0.449E-06
trial: gam= 0.74156 g(F)= 0.165E-02 g(S)= 0.000E+00 ort = 0.554E-04 (trialstep = 0.254E+00)
search vector abs. value= 0.119E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843851751E+04 -0.19657E-03 -0.80704E-02 896 0.475E-01 0.591E-02
DAV: 2 -0.142843865808E+04 -0.14057E-03 -0.17673E-03 1024 0.631E-02 0.386E-02
DAV: 3 -0.142843864606E+04 0.12029E-04 -0.43044E-05 944 0.138E-02 0.233E-02
DAV: 4 -0.142843864454E+04 0.15149E-05 -0.26501E-05 728 0.102E-02
62 F= -.14284386E+04 E0= -.14284544E+04 d E =-.333273E-03
trial-energy change: -0.000333 1 .order -0.000321 -0.000428 -0.000214
step: 0.5077(harm= 0.5077) dis= 0.00130 next Energy= -1428.438740 (dE=-0.428E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843866863E+04 -0.22578E-04 -0.80100E-02 896 0.473E-01 0.635E-02
DAV: 2 -0.142843880169E+04 -0.13306E-03 -0.17118E-03 1024 0.624E-02 0.403E-02
DAV: 3 -0.142843879122E+04 0.10468E-04 -0.45358E-05 960 0.141E-02 0.241E-02
DAV: 4 -0.142843879124E+04 -0.21340E-07 -0.27778E-05 776 0.104E-02
63 F= -.14284388E+04 E0= -.14284546E+04 d E =-.479976E-03
curvature: -1.79 expect dE=-0.260E-02 dE for cont linesearch -0.125E-05
trial: gam= 0.83317 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.913E-04 (trialstep = 0.305E+00)
search vector abs. value= 0.987E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843899123E+04 -0.20001E-03 -0.91973E-02 896 0.509E-01 0.680E-02
DAV: 2 -0.142843914707E+04 -0.15584E-03 -0.20055E-03 1040 0.678E-02 0.451E-02
DAV: 3 -0.142843913313E+04 0.13939E-04 -0.57408E-05 1048 0.161E-02 0.270E-02
DAV: 4 -0.142843913254E+04 0.58748E-06 -0.32700E-05 856 0.115E-02
64 F= -.14284391E+04 E0= -.14284549E+04 d E =-.341299E-03
trial-energy change: -0.000341 1 .order -0.000312 -0.000464 -0.000161
step: 0.4657(harm= 0.4657) dis= 0.00122 next Energy= -1428.439146 (dE=-0.355E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843914888E+04 -0.15752E-04 -0.25747E-02 896 0.269E-01 0.372E-02
DAV: 2 -0.142843919325E+04 -0.44366E-04 -0.56701E-04 1040 0.361E-02 0.243E-02
DAV: 3 -0.142843918935E+04 0.38989E-05 -0.13936E-05 600 0.866E-03
65 F= -.14284392E+04 E0= -.14284550E+04 d E =-.398106E-03
curvature: -1.51 expect dE=-0.190E-02 dE for cont linesearch -0.211E-05
trial: gam= 0.98229 g(F)= 0.126E-02 g(S)= 0.000E+00 ort = 0.117E-03 (trialstep = 0.302E+00)
search vector abs. value= 0.110E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843936692E+04 -0.17368E-03 -0.98217E-02 896 0.524E-01 0.702E-02
DAV: 2 -0.142843952080E+04 -0.15388E-03 -0.20215E-03 1024 0.677E-02 0.454E-02
DAV: 3 -0.142843950869E+04 0.12116E-04 -0.54818E-05 1040 0.152E-02 0.264E-02
DAV: 4 -0.142843950934E+04 -0.65348E-06 -0.31332E-05 800 0.113E-02
66 F= -.14284395E+04 E0= -.14284553E+04 d E =-.319992E-03
trial-energy change: -0.000320 1 .order -0.000298 -0.000415 -0.000181
step: 0.5354(harm= 0.5354) dis= 0.00143 next Energy= -1428.439558 (dE=-0.368E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843953224E+04 -0.23547E-04 -0.59442E-02 896 0.408E-01 0.543E-02
DAV: 2 -0.142843963157E+04 -0.99337E-04 -0.12641E-03 1024 0.536E-02 0.351E-02
DAV: 3 -0.142843962388E+04 0.76944E-05 -0.30377E-05 800 0.122E-02
67 F= -.14284396E+04 E0= -.14284554E+04 d E =-.434528E-03
curvature: -2.14 expect dE=-0.272E-02 dE for cont linesearch -0.127E-04
ZBRENT: increasing intervall
opt : 1.0025 next Energy= -1428.439583 (dE=-0.393E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843916425E+04 0.46732E-03 -0.23501E-01 896 0.811E-01 0.108E-01
DAV: 2 -0.142843953179E+04 -0.36753E-03 -0.48236E-03 1016 0.104E-01 0.701E-02
DAV: 3 -0.142843950270E+04 0.29082E-04 -0.13094E-04 1080 0.234E-02 0.408E-02
DAV: 4 -0.142843950396E+04 -0.12600E-05 -0.74119E-05 992 0.172E-02
68 F= -.14284395E+04 E0= -.14284553E+04 d E =-.314614E-03
curvature: 6.95 expect dE= 0.343E-01 dE for cont linesearch 0.606E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6321 next Energy= -1428.439636 (dE=-0.447E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843942938E+04 0.73324E-04 -0.14807E-01 896 0.644E-01 0.814E-02
DAV: 2 -0.142843966071E+04 -0.23133E-03 -0.30642E-03 1016 0.830E-02 0.541E-02
DAV: 3 -0.142843963900E+04 0.21706E-04 -0.81030E-05 1064 0.182E-02 0.313E-02
DAV: 4 -0.142843963730E+04 0.17012E-05 -0.43432E-05 928 0.132E-02
69 F= -.14284396E+04 E0= -.14284555E+04 d E =-.447952E-03
curvature: -0.14 expect dE=-0.249E-03 dE for cont linesearch -0.459E-06
trial: gam= 1.35136 g(F)= 0.175E-02 g(S)= 0.000E+00 ort = 0.189E-03 (trialstep = 0.181E+00)
search vector abs. value= 0.224E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843980917E+04 -0.17016E-03 -0.72554E-02 896 0.450E-01 0.566E-02
DAV: 2 -0.142843992146E+04 -0.11229E-03 -0.14772E-03 1000 0.579E-02 0.375E-02
DAV: 3 -0.142843991132E+04 0.10136E-04 -0.37043E-05 880 0.126E-02 0.218E-02
DAV: 4 -0.142843991082E+04 0.49721E-06 -0.24992E-05 720 0.984E-03
70 F= -.14284399E+04 E0= -.14284557E+04 d E =-.273522E-03
trial-energy change: -0.000274 1 .order -0.000277 -0.000364 -0.000190
step: 0.3782(harm= 0.3782) dis= 0.00145 next Energy= -1428.440017 (dE=-0.380E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843995598E+04 -0.44653E-04 -0.86792E-02 896 0.492E-01 0.648E-02
DAV: 2 -0.142844009662E+04 -0.14065E-03 -0.18080E-03 1000 0.641E-02 0.421E-02
DAV: 3 -0.142844008568E+04 0.10943E-04 -0.45849E-05 976 0.144E-02 0.249E-02
DAV: 4 -0.142844008603E+04 -0.34765E-06 -0.30118E-05 816 0.109E-02
71 F= -.14284401E+04 E0= -.14284559E+04 d E =-.448725E-03
curvature: -2.11 expect dE=-0.238E-02 dE for cont linesearch -0.130E-04
ZBRENT: increasing intervall
opt : 0.7726 next Energy= -1428.439966 (dE=-0.328E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843954163E+04 0.54405E-03 -0.34650E-01 896 0.982E-01 0.128E-01
DAV: 2 -0.142844009667E+04 -0.55504E-03 -0.71752E-03 1000 0.128E-01 0.836E-02
DAV: 3 -0.142844005227E+04 0.44406E-04 -0.18613E-04 1080 0.285E-02 0.494E-02
DAV: 4 -0.142844005254E+04 -0.27011E-06 -0.11631E-04 1024 0.213E-02 0.142E-02
DAV: 5 -0.142844005187E+04 0.66307E-06 -0.18219E-05 600 0.989E-03
72 F= -.14284401E+04 E0= -.14284558E+04 d E =-.414571E-03
curvature: 19.59 expect dE= 0.789E-01 dE for cont linesearch 0.604E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5000 next Energy= -1428.440109 (dE=-0.471E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843990171E+04 0.15083E-03 -0.16496E-01 896 0.678E-01 0.875E-02
DAV: 2 -0.142844015439E+04 -0.25268E-03 -0.33732E-03 1000 0.877E-02 0.574E-02
DAV: 3 -0.142844013183E+04 0.22558E-04 -0.91428E-05 1072 0.195E-02 0.336E-02
DAV: 4 -0.142844013062E+04 0.12136E-05 -0.53610E-05 960 0.145E-02
73 F= -.14284401E+04 E0= -.14284559E+04 d E =-.493316E-03
curvature: -0.73 expect dE=-0.120E-02 dE for cont linesearch -0.615E-05
ZBRENT: bisectioning
opt : 0.6363 next Energy= -1428.440195 (dE=-0.557E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844006539E+04 0.66443E-04 -0.40970E-02 896 0.338E-01 0.423E-02
DAV: 2 -0.142844012753E+04 -0.62144E-04 -0.82846E-04 992 0.433E-02 0.281E-02
DAV: 3 -0.142844012158E+04 0.59518E-05 -0.20099E-05 728 0.943E-03
74 F= -.14284401E+04 E0= -.14284559E+04 d E =-.484279E-03
curvature: -7.60 expect dE=-0.195E-01 dE for cont linesearch -0.249E-04
trial: gam= 1.53690 g(F)= 0.256E-02 g(S)= 0.000E+00 ort =-0.271E-03 (trialstep = 0.112E+00)
search vector abs. value= 0.546E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844023872E+04 -0.11119E-03 -0.67404E-02 896 0.433E-01 0.579E-02
DAV: 2 -0.142844034005E+04 -0.10133E-03 -0.13407E-03 1008 0.550E-02 0.371E-02
DAV: 3 -0.142844033285E+04 0.72015E-05 -0.33869E-05 848 0.121E-02
75 F= -.14284403E+04 E0= -.14284561E+04 d E =-.211268E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000211 1 .order -0.000213 -0.000239 -0.000187
step: 0.4462(harm= 0.5124) dis= 0.00283 next Energy= -1428.440671 (dE=-0.550E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142843977584E+04 0.56421E-03 -0.60990E-01 896 0.130E+00 0.171E-01
DAV: 2 -0.142844072308E+04 -0.94724E-03 -0.12354E-02 1000 0.166E-01 0.110E-01
DAV: 3 -0.142844065342E+04 0.69655E-04 -0.31515E-04 1080 0.363E-02 0.645E-02
DAV: 4 -0.142844065670E+04 -0.32822E-05 -0.18547E-04 1008 0.268E-02 0.179E-02
DAV: 5 -0.142844065538E+04 0.13201E-05 -0.30828E-05 768 0.125E-02
76 F= -.14284407E+04 E0= -.14284564E+04 d E =-.533802E-03
curvature: -6.34 expect dE=-0.186E-01 dE for cont linesearch -0.187E-05
trial: gam= 0.68462 g(F)= 0.294E-02 g(S)= 0.000E+00 ort = 0.127E-03 (trialstep = 0.178E+00)
search vector abs. value= 0.287E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844096471E+04 -0.30801E-03 -0.94201E-02 896 0.514E-01 0.679E-02
DAV: 2 -0.142844112347E+04 -0.15875E-03 -0.20109E-03 1024 0.671E-02 0.430E-02
DAV: 3 -0.142844111223E+04 0.11237E-04 -0.50027E-05 976 0.147E-02 0.252E-02
DAV: 4 -0.142844111269E+04 -0.45727E-06 -0.27629E-05 760 0.105E-02
77 F= -.14284411E+04 E0= -.14284568E+04 d E =-.457303E-03
trial-energy change: -0.000457 1 .order -0.000433 -0.000540 -0.000326
step: 0.4505(harm= 0.4505) dis= 0.00215 next Energy= -1428.441337 (dE=-0.682E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844110434E+04 0.78884E-05 -0.21872E-01 896 0.783E-01 0.104E-01
DAV: 2 -0.142844146484E+04 -0.36050E-03 -0.46642E-03 1024 0.103E-01 0.659E-02
DAV: 3 -0.142844143761E+04 0.27227E-04 -0.12225E-04 1080 0.228E-02 0.388E-02
DAV: 4 -0.142844143807E+04 -0.45876E-06 -0.65928E-05 1008 0.162E-02
78 F= -.14284414E+04 E0= -.14284571E+04 d E =-.782686E-03
curvature: -2.14 expect dE=-0.426E-02 dE for cont linesearch -0.288E-06
trial: gam= 0.72615 g(F)= 0.200E-02 g(S)= 0.000E+00 ort = 0.622E-04 (trialstep = 0.233E+00)
search vector abs. value= 0.172E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844170643E+04 -0.26882E-03 -0.91018E-02 896 0.507E-01 0.686E-02
DAV: 2 -0.142844185699E+04 -0.15056E-03 -0.19677E-03 1032 0.670E-02 0.453E-02
DAV: 3 -0.142844184395E+04 0.13040E-04 -0.53654E-05 1024 0.159E-02 0.275E-02
DAV: 4 -0.142844184397E+04 -0.16124E-07 -0.38487E-05 880 0.119E-02
79 F= -.14284418E+04 E0= -.14284575E+04 d E =-.405900E-03
trial-energy change: -0.000406 1 .order -0.000365 -0.000475 -0.000255
step: 0.3364(harm= 0.5023) dis= 0.00131 next Energy= -1428.441904 (dE=-0.466E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844192152E+04 -0.77567E-04 -0.18059E-02 896 0.226E-01 0.310E-02
DAV: 2 -0.142844195213E+04 -0.30607E-04 -0.39846E-04 1040 0.302E-02 0.204E-02
DAV: 3 -0.142844194926E+04 0.28715E-05 -0.88609E-06 536 0.724E-03
80 F= -.14284419E+04 E0= -.14284576E+04 d E =-.511187E-03
curvature: -1.32 expect dE=-0.124E-02 dE for cont linesearch -0.526E-04
ZBRENT: increasing intervall
opt : 0.5434 next Energy= -1428.442066 (dE=-0.628E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844192229E+04 0.29836E-04 -0.71113E-02 896 0.449E-01 0.605E-02
DAV: 2 -0.142844203166E+04 -0.10937E-03 -0.14752E-03 1032 0.582E-02 0.397E-02
DAV: 3 -0.142844202204E+04 0.96192E-05 -0.40542E-05 912 0.136E-02
81 F= -.14284420E+04 E0= -.14284577E+04 d E =-.583975E-03
curvature: -2.92 expect dE=-0.641E-02 dE for cont linesearch -0.745E-06
trial: gam= 1.30917 g(F)= 0.219E-02 g(S)= 0.000E+00 ort =-0.662E-04 (trialstep = 0.161E+00)
search vector abs. value= 0.315E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844219224E+04 -0.16058E-03 -0.81606E-02 896 0.478E-01 0.655E-02
DAV: 2 -0.142844231589E+04 -0.12365E-03 -0.16576E-03 1016 0.612E-02 0.409E-02
DAV: 3 -0.142844230750E+04 0.83846E-05 -0.46613E-05 952 0.136E-02
82 F= -.14284423E+04 E0= -.14284580E+04 d E =-.285460E-03
trial-energy change: -0.000285 1 .order -0.000285 -0.000339 -0.000230
step: 0.5014(harm= 0.5014) dis= 0.00276 next Energy= -1428.442550 (dE=-0.528E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844201820E+04 0.29769E-03 -0.36579E-01 896 0.101E+00 0.135E-01
DAV: 2 -0.142844259167E+04 -0.57348E-03 -0.75074E-03 1016 0.130E-01 0.849E-02
DAV: 3 -0.142844255139E+04 0.40286E-04 -0.20073E-04 1080 0.284E-02 0.490E-02
DAV: 4 -0.142844255355E+04 -0.21657E-05 -0.10758E-04 1000 0.204E-02 0.139E-02
DAV: 5 -0.142844255267E+04 0.88478E-06 -0.16751E-05 600 0.941E-03
83 F= -.14284426E+04 E0= -.14284582E+04 d E =-.530626E-03
curvature: -3.75 expect dE=-0.934E-02 dE for cont linesearch -0.154E-05
trial: gam= 0.82756 g(F)= 0.249E-02 g(S)= 0.000E+00 ort =-0.114E-03 (trialstep = 0.229E+00)
search vector abs. value= 0.239E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844279450E+04 -0.24095E-03 -0.12653E-01 896 0.592E-01 0.783E-02
DAV: 2 -0.142844300712E+04 -0.21262E-03 -0.26929E-03 1016 0.775E-02 0.500E-02
DAV: 3 -0.142844299151E+04 0.15607E-04 -0.67649E-05 1056 0.172E-02 0.295E-02
DAV: 4 -0.142844299163E+04 -0.12161E-06 -0.37554E-05 872 0.120E-02
84 F= -.14284430E+04 E0= -.14284586E+04 d E =-.438965E-03
trial-energy change: -0.000439 1 .order -0.000404 -0.000549 -0.000260
step: 0.4361(harm= 0.4361) dis= 0.00211 next Energy= -1428.443075 (dE=-0.522E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844299799E+04 -0.64750E-05 -0.10325E-01 896 0.535E-01 0.724E-02
DAV: 2 -0.142844317022E+04 -0.17224E-03 -0.22082E-03 1024 0.706E-02 0.459E-02
DAV: 3 -0.142844315737E+04 0.12851E-04 -0.56908E-05 1032 0.160E-02 0.274E-02
DAV: 4 -0.142844315770E+04 -0.32962E-06 -0.33766E-05 840 0.115E-02
85 F= -.14284432E+04 E0= -.14284588E+04 d E =-.605032E-03
curvature: -2.18 expect dE=-0.448E-02 dE for cont linesearch -0.964E-06
trial: gam= 0.73687 g(F)= 0.206E-02 g(S)= 0.000E+00 ort = 0.103E-03 (trialstep = 0.271E+00)
search vector abs. value= 0.152E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844343686E+04 -0.27949E-03 -0.10980E-01 896 0.554E-01 0.746E-02
DAV: 2 -0.142844362415E+04 -0.18729E-03 -0.23985E-03 1016 0.740E-02 0.491E-02
DAV: 3 -0.142844360907E+04 0.15081E-04 -0.66689E-05 1064 0.172E-02 0.296E-02
DAV: 4 -0.142844360840E+04 0.66566E-06 -0.41188E-05 872 0.124E-02
86 F= -.14284436E+04 E0= -.14284592E+04 d E =-.450698E-03
trial-energy change: -0.000451 1 .order -0.000413 -0.000577 -0.000248
step: 0.4742(harm= 0.4742) dis= 0.00181 next Energy= -1428.443664 (dE=-0.506E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844363601E+04 -0.26944E-04 -0.62318E-02 896 0.418E-01 0.566E-02
DAV: 2 -0.142844374368E+04 -0.10767E-03 -0.13687E-03 1032 0.559E-02 0.371E-02
DAV: 3 -0.142844373493E+04 0.87524E-05 -0.35251E-05 848 0.130E-02
87 F= -.14284437E+04 E0= -.14284594E+04 d E =-.577226E-03
curvature: -1.69 expect dE=-0.274E-02 dE for cont linesearch -0.427E-05
trial: gam= 0.87933 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.196E-03 (trialstep = 0.311E+00)
search vector abs. value= 0.137E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844392499E+04 -0.18131E-03 -0.13990E-01 896 0.624E-01 0.845E-02
DAV: 2 -0.142844415622E+04 -0.23122E-03 -0.29693E-03 1032 0.810E-02 0.527E-02
DAV: 3 -0.142844413937E+04 0.16844E-04 -0.78439E-05 1064 0.174E-02 0.299E-02
DAV: 4 -0.142844413933E+04 0.48996E-07 -0.38408E-05 864 0.126E-02
88 F= -.14284441E+04 E0= -.14284597E+04 d E =-.404398E-03
trial-energy change: -0.000404 1 .order -0.000372 -0.000558 -0.000185
step: 0.4655(harm= 0.4655) dis= 0.00169 next Energy= -1428.444152 (dE=-0.417E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844416247E+04 -0.23095E-04 -0.34805E-02 896 0.311E-01 0.424E-02
DAV: 2 -0.142844422410E+04 -0.61626E-04 -0.76338E-04 1032 0.411E-02 0.259E-02
DAV: 3 -0.142844421980E+04 0.42994E-05 -0.16207E-05 672 0.888E-03
89 F= -.14284442E+04 E0= -.14284598E+04 d E =-.484870E-03
curvature: -1.78 expect dE=-0.239E-02 dE for cont linesearch -0.116E-04
ZBRENT: increasing intervall
opt : 0.7739 next Energy= -1428.444221 (dE=-0.486E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844393362E+04 0.29048E-03 -0.13719E-01 896 0.618E-01 0.824E-02
DAV: 2 -0.142844416185E+04 -0.22823E-03 -0.29024E-03 1032 0.799E-02 0.514E-02
DAV: 3 -0.142844414529E+04 0.16565E-04 -0.73032E-05 1048 0.169E-02 0.294E-02
DAV: 4 -0.142844414502E+04 0.26663E-06 -0.37785E-05 864 0.125E-02
90 F= -.14284441E+04 E0= -.14284597E+04 d E =-.410095E-03
curvature: -0.15 expect dE=-0.665E-03 dE for cont linesearch -0.100E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5394 next Energy= -1428.444231 (dE=-0.496E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844411053E+04 0.34763E-04 -0.79463E-02 896 0.471E-01 0.596E-02
DAV: 2 -0.142844424288E+04 -0.13235E-03 -0.17030E-03 1016 0.612E-02 0.383E-02
DAV: 3 -0.142844423184E+04 0.11039E-04 -0.42492E-05 952 0.127E-02 0.219E-02
DAV: 4 -0.142844423073E+04 0.11115E-05 -0.20979E-05 616 0.955E-03
91 F= -.14284442E+04 E0= -.14284598E+04 d E =-.495798E-03
curvature: -0.17 expect dE=-0.312E-03 dE for cont linesearch -0.214E-06
trial: gam= 1.18684 g(F)= 0.184E-02 g(S)= 0.000E+00 ort = 0.132E-03 (trialstep = 0.228E+00)
search vector abs. value= 0.215E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844438271E+04 -0.15087E-03 -0.11371E-01 896 0.563E-01 0.711E-02
DAV: 2 -0.142844457100E+04 -0.18829E-03 -0.23921E-03 1016 0.728E-02 0.470E-02
DAV: 3 -0.142844455539E+04 0.15608E-04 -0.58889E-05 1056 0.160E-02 0.277E-02
DAV: 4 -0.142844455416E+04 0.12352E-05 -0.35399E-05 864 0.118E-02
92 F= -.14284446E+04 E0= -.14284601E+04 d E =-.323431E-03
trial-energy change: -0.000323 1 .order -0.000316 -0.000456 -0.000176
step: 0.3712(harm= 0.3712) dis= 0.00170 next Energy= -1428.444602 (dE=-0.371E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844458051E+04 -0.25120E-04 -0.45315E-02 896 0.355E-01 0.474E-02
DAV: 2 -0.142844465837E+04 -0.77858E-04 -0.97432E-04 1016 0.466E-02 0.305E-02
DAV: 3 -0.142844465253E+04 0.58439E-05 -0.22230E-05 752 0.106E-02
93 F= -.14284447E+04 E0= -.14284603E+04 d E =-.421801E-03
curvature: -1.99 expect dE=-0.213E-02 dE for cont linesearch -0.168E-04
ZBRENT: increasing intervall
opt : 0.6578 next Energy= -1428.444675 (dE=-0.444E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844433733E+04 0.32104E-03 -0.17907E-01 896 0.707E-01 0.934E-02
DAV: 2 -0.142844462711E+04 -0.28977E-03 -0.37173E-03 1016 0.909E-02 0.604E-02
DAV: 3 -0.142844460551E+04 0.21598E-04 -0.95483E-05 1080 0.203E-02 0.355E-02
DAV: 4 -0.142844460582E+04 -0.31044E-06 -0.57595E-05 960 0.149E-02
94 F= -.14284446E+04 E0= -.14284602E+04 d E =-.375093E-03
curvature: -2.67 expect dE=-0.820E-02 dE for cont linesearch -0.121E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4577 next Energy= -1428.444671 (dE=-0.440E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844454451E+04 0.61002E-04 -0.87408E-02 896 0.494E-01 0.616E-02
DAV: 2 -0.142844468581E+04 -0.14131E-03 -0.18231E-03 1008 0.635E-02 0.409E-02
DAV: 3 -0.142844467346E+04 0.12352E-04 -0.44476E-05 976 0.138E-02 0.239E-02
DAV: 4 -0.142844467242E+04 0.10447E-05 -0.26456E-05 752 0.103E-02
95 F= -.14284447E+04 E0= -.14284603E+04 d E =-.441692E-03
curvature: -0.41 expect dE=-0.579E-03 dE for cont linesearch -0.855E-06
trial: gam= 0.64304 g(F)= 0.142E-02 g(S)= 0.000E+00 ort = 0.212E-03 (trialstep = 0.274E+00)
search vector abs. value= 0.106E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844485663E+04 -0.18317E-03 -0.80934E-02 896 0.474E-01 0.608E-02
DAV: 2 -0.142844498832E+04 -0.13169E-03 -0.17214E-03 1016 0.620E-02 0.403E-02
DAV: 3 -0.142844497703E+04 0.11295E-04 -0.44988E-05 960 0.139E-02 0.238E-02
DAV: 4 -0.142844497660E+04 0.42970E-06 -0.28839E-05 792 0.105E-02
96 F= -.14284450E+04 E0= -.14284606E+04 d E =-.304180E-03
trial-energy change: -0.000304 1 .order -0.000302 -0.000427 -0.000178
step: 0.4697(harm= 0.4697) dis= 0.00148 next Energy= -1428.445039 (dE=-0.366E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844500993E+04 -0.32900E-04 -0.41709E-02 896 0.340E-01 0.460E-02
DAV: 2 -0.142844508100E+04 -0.71078E-04 -0.91137E-04 1016 0.453E-02 0.298E-02
DAV: 3 -0.142844507559E+04 0.54160E-05 -0.22137E-05 760 0.105E-02
97 F= -.14284451E+04 E0= -.14284607E+04 d E =-.403171E-03
curvature: -1.59 expect dE=-0.228E-02 dE for cont linesearch -0.115E-04
trial: gam= 0.85072 g(F)= 0.143E-02 g(S)= 0.000E+00 ort = 0.277E-03 (trialstep = 0.313E+00)
search vector abs. value= 0.956E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844532224E+04 -0.24123E-03 -0.99155E-02 896 0.526E-01 0.716E-02
DAV: 2 -0.142844548256E+04 -0.16032E-03 -0.21225E-03 1032 0.688E-02 0.447E-02
DAV: 3 -0.142844547159E+04 0.10966E-04 -0.60950E-05 1056 0.150E-02 0.259E-02
DAV: 4 -0.142844547220E+04 -0.60604E-06 -0.28540E-05 768 0.109E-02
98 F= -.14284455E+04 E0= -.14284611E+04 d E =-.396612E-03
trial-energy change: -0.000397 1 .order -0.000375 -0.000522 -0.000227
step: 0.5540(harm= 0.5540) dis= 0.00170 next Energy= -1428.445538 (dE=-0.462E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844550640E+04 -0.34802E-04 -0.59381E-02 896 0.407E-01 0.548E-02
DAV: 2 -0.142844560872E+04 -0.10232E-03 -0.13106E-03 1032 0.539E-02 0.341E-02
DAV: 3 -0.142844560155E+04 0.71657E-05 -0.32074E-05 864 0.118E-02
99 F= -.14284456E+04 E0= -.14284612E+04 d E =-.525963E-03
curvature: -1.59 expect dE=-0.220E-02 dE for cont linesearch -0.101E-04
trial: gam= 1.09433 g(F)= 0.139E-02 g(S)= 0.000E+00 ort = 0.246E-03 (trialstep = 0.258E+00)
search vector abs. value= 0.134E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844580099E+04 -0.19227E-03 -0.90113E-02 896 0.502E-01 0.676E-02
DAV: 2 -0.142844593820E+04 -0.13721E-03 -0.18473E-03 1024 0.645E-02 0.444E-02
DAV: 3 -0.142844592774E+04 0.10454E-04 -0.53755E-05 1048 0.150E-02 0.262E-02
DAV: 4 -0.142844592837E+04 -0.62201E-06 -0.30909E-05 832 0.108E-02
100 F= -.14284459E+04 E0= -.14284616E+04 d E =-.326814E-03
trial-energy change: -0.000327 1 .order -0.000308 -0.000428 -0.000188
step: 0.4609(harm= 0.4609) dis= 0.00155 next Energy= -1428.445984 (dE=-0.382E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844595335E+04 -0.25604E-04 -0.56309E-02 896 0.397E-01 0.521E-02
DAV: 2 -0.142844604683E+04 -0.93480E-04 -0.12065E-03 1024 0.519E-02 0.347E-02
DAV: 3 -0.142844603951E+04 0.73156E-05 -0.30046E-05 824 0.120E-02
101 F= -.14284460E+04 E0= -.14284617E+04 d E =-.437960E-03
curvature: -1.86 expect dE=-0.193E-02 dE for cont linesearch -0.101E-04
ZBRENT: increasing intervall
opt : 0.8664 next Energy= -1428.445962 (dE=-0.361E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844556969E+04 0.47713E-03 -0.22283E-01 896 0.790E-01 0.105E-01
DAV: 2 -0.142844591467E+04 -0.34497E-03 -0.45942E-03 1024 0.101E-01 0.694E-02
DAV: 3 -0.142844588766E+04 0.27008E-04 -0.13057E-04 1104 0.234E-02 0.412E-02
DAV: 4 -0.142844588792E+04 -0.26259E-06 -0.76167E-05 968 0.168E-02
102 F= -.14284459E+04 E0= -.14284615E+04 d E =-.286371E-03
curvature: 14.24 expect dE= 0.736E-01 dE for cont linesearch 0.155E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5349 next Energy= -1428.446049 (dE=-0.448E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844583932E+04 0.48342E-04 -0.14925E-01 896 0.647E-01 0.814E-02
DAV: 2 -0.142844607279E+04 -0.23347E-03 -0.30908E-03 1008 0.828E-02 0.551E-02
DAV: 3 -0.142844605202E+04 0.20770E-04 -0.84531E-05 1096 0.186E-02 0.325E-02
DAV: 4 -0.142844604980E+04 0.22214E-05 -0.46775E-05 896 0.132E-02
103 F= -.14284460E+04 E0= -.14284617E+04 d E =-.448247E-03
curvature: -0.09 expect dE=-0.138E-03 dE for cont linesearch -0.224E-06
trial: gam= 1.26761 g(F)= 0.151E-02 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.179E+00)
search vector abs. value= 0.235E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844616496E+04 -0.11294E-03 -0.78534E-02 896 0.467E-01 0.584E-02
DAV: 2 -0.142844628998E+04 -0.12502E-03 -0.16226E-03 976 0.596E-02 0.381E-02
DAV: 3 -0.142844628004E+04 0.99366E-05 -0.38860E-05 952 0.125E-02
104 F= -.14284463E+04 E0= -.14284619E+04 d E =-.230245E-03
trial-energy change: -0.000230 1 .order -0.000248 -0.000311 -0.000184
step: 0.4373(harm= 0.4373) dis= 0.00224 next Energy= -1428.446431 (dE=-0.381E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844621680E+04 0.73177E-04 -0.16379E-01 896 0.674E-01 0.894E-02
DAV: 2 -0.142844647026E+04 -0.25345E-03 -0.33147E-03 1000 0.856E-02 0.569E-02
DAV: 3 -0.142844645324E+04 0.17013E-04 -0.87389E-05 1088 0.186E-02 0.328E-02
DAV: 4 -0.142844645471E+04 -0.14698E-05 -0.46022E-05 920 0.135E-02
105 F= -.14284465E+04 E0= -.14284621E+04 d E =-.404916E-03
curvature: -2.94 expect dE=-0.452E-02 dE for cont linesearch -0.268E-07
trial: gam= 0.62265 g(F)= 0.154E-02 g(S)= 0.000E+00 ort = 0.146E-04 (trialstep = 0.230E+00)
search vector abs. value= 0.106E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844667013E+04 -0.21688E-03 -0.60294E-02 896 0.406E-01 0.553E-02
DAV: 2 -0.142844677464E+04 -0.10451E-03 -0.13312E-03 1008 0.541E-02 0.347E-02
DAV: 3 -0.142844676645E+04 0.81856E-05 -0.33370E-05 904 0.121E-02
106 F= -.14284468E+04 E0= -.14284623E+04 d E =-.311739E-03
trial-energy change: -0.000312 1 .order -0.000294 -0.000356 -0.000232
step: 0.6604(harm= 0.6604) dis= 0.00215 next Energy= -1428.446965 (dE=-0.510E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844659445E+04 0.18019E-03 -0.20719E-01 896 0.754E-01 0.104E-01
DAV: 2 -0.142844692961E+04 -0.33516E-03 -0.44136E-03 1000 0.987E-02 0.650E-02
DAV: 3 -0.142844690360E+04 0.26013E-04 -0.12692E-04 1080 0.220E-02 0.373E-02
DAV: 4 -0.142844690348E+04 0.11857E-06 -0.60980E-05 1000 0.157E-02
107 F= -.14284469E+04 E0= -.14284624E+04 d E =-.448765E-03
curvature: -2.28 expect dE=-0.798E-02 dE for cont linesearch -0.679E-04
ZBRENT: interpolating
opt : 0.5060 next Energy= -1428.446947 (dE=-0.492E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844688301E+04 0.20590E-04 -0.26612E-02 896 0.271E-01 0.342E-02
DAV: 2 -0.142844692564E+04 -0.42629E-04 -0.57300E-04 968 0.354E-02 0.225E-02
DAV: 3 -0.142844692137E+04 0.42653E-05 -0.14288E-05 672 0.753E-03
108 F= -.14284469E+04 E0= -.14284625E+04 d E =-.466657E-03
curvature: -1.46 expect dE=-0.278E-02 dE for cont linesearch -0.189E-05
trial: gam= 1.36200 g(F)= 0.190E-02 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.138E+00)
search vector abs. value= 0.220E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844710391E+04 -0.17827E-03 -0.43006E-02 896 0.344E-01 0.427E-02
DAV: 2 -0.142844717903E+04 -0.75118E-04 -0.93285E-04 992 0.450E-02 0.288E-02
DAV: 3 -0.142844717274E+04 0.62825E-05 -0.19908E-05 760 0.979E-03
109 F= -.14284472E+04 E0= -.14284627E+04 d E =-.251373E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000251 1 .order -0.000253 -0.000286 -0.000220
step: 0.5534(harm= 0.6028) dis= 0.00258 next Energy= -1428.447543 (dE=-0.622E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844695020E+04 0.22883E-03 -0.38180E-01 896 0.103E+00 0.134E-01
DAV: 2 -0.142844757280E+04 -0.62260E-03 -0.79144E-03 992 0.131E-01 0.887E-02
DAV: 3 -0.142844752611E+04 0.46689E-04 -0.20217E-04 1096 0.293E-02 0.521E-02
DAV: 4 -0.142844752662E+04 -0.51323E-06 -0.11316E-04 1008 0.207E-02 0.142E-02
DAV: 5 -0.142844752643E+04 0.18805E-06 -0.17917E-05 672 0.951E-03
110 F= -.14284475E+04 E0= -.14284631E+04 d E =-.605061E-03
curvature: -3.17 expect dE=-0.639E-02 dE for cont linesearch -0.267E-06
trial: gam= 1.01853 g(F)= 0.201E-02 g(S)= 0.000E+00 ort = 0.430E-04 (trialstep = 0.195E+00)
search vector abs. value= 0.249E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844769238E+04 -0.16576E-03 -0.10016E-01 896 0.524E-01 0.684E-02
DAV: 2 -0.142844786469E+04 -0.17231E-03 -0.21466E-03 1016 0.680E-02 0.436E-02
DAV: 3 -0.142844785346E+04 0.11229E-04 -0.51457E-05 1024 0.143E-02 0.254E-02
DAV: 4 -0.142844785374E+04 -0.27484E-06 -0.25386E-05 760 0.101E-02
111 F= -.14284479E+04 E0= -.14284634E+04 d E =-.327306E-03
trial-energy change: -0.000327 1 .order -0.000303 -0.000402 -0.000205
step: 0.3984(harm= 0.3984) dis= 0.00213 next Energy= -1428.447936 (dE=-0.410E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844784423E+04 0.92303E-05 -0.10841E-01 896 0.545E-01 0.721E-02
DAV: 2 -0.142844802880E+04 -0.18457E-03 -0.23252E-03 1016 0.710E-02 0.457E-02
DAV: 3 -0.142844801627E+04 0.12532E-04 -0.57391E-05 1040 0.153E-02 0.268E-02
DAV: 4 -0.142844801663E+04 -0.36301E-06 -0.29203E-05 792 0.108E-02
112 F= -.14284480E+04 E0= -.14284635E+04 d E =-.490202E-03
curvature: -2.41 expect dE=-0.360E-02 dE for cont linesearch -0.206E-05
trial: gam= 0.59934 g(F)= 0.149E-02 g(S)= 0.000E+00 ort = 0.146E-03 (trialstep = 0.236E+00)
search vector abs. value= 0.106E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844823718E+04 -0.22091E-03 -0.60629E-02 896 0.408E-01 0.553E-02
DAV: 2 -0.142844834036E+04 -0.10318E-03 -0.13250E-03 1016 0.540E-02 0.361E-02
DAV: 3 -0.142844833170E+04 0.86630E-05 -0.34254E-05 920 0.126E-02
113 F= -.14284483E+04 E0= -.14284639E+04 d E =-.315062E-03
trial-energy change: -0.000315 1 .order -0.000303 -0.000373 -0.000232
step: 0.6260(harm= 0.6260) dis= 0.00204 next Energy= -1428.448511 (dE=-0.495E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844823517E+04 0.10519E-03 -0.16372E-01 896 0.671E-01 0.924E-02
DAV: 2 -0.142844849411E+04 -0.25894E-03 -0.34453E-03 1008 0.873E-02 0.599E-02
DAV: 3 -0.142844847239E+04 0.21721E-04 -0.99432E-05 1088 0.203E-02 0.350E-02
DAV: 4 -0.142844847286E+04 -0.47371E-06 -0.58165E-05 960 0.147E-02
114 F= -.14284485E+04 E0= -.14284640E+04 d E =-.456229E-03
curvature: -2.10 expect dE=-0.525E-02 dE for cont linesearch -0.365E-04
ZBRENT: interpolating
opt : 0.5076 next Energy= -1428.448498 (dE=-0.482E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844846029E+04 0.12101E-04 -0.15024E-02 896 0.203E-01 0.256E-02
DAV: 2 -0.142844848286E+04 -0.22569E-04 -0.31346E-04 1008 0.262E-02 0.174E-02
DAV: 3 -0.142844848021E+04 0.26497E-05 -0.80618E-06 520 0.584E-03
115 F= -.14284485E+04 E0= -.14284640E+04 d E =-.463573E-03
curvature: -1.46 expect dE=-0.222E-02 dE for cont linesearch -0.170E-05
trial: gam= 1.17078 g(F)= 0.152E-02 g(S)= 0.000E+00 ort = 0.111E-03 (trialstep = 0.189E+00)
search vector abs. value= 0.163E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844864629E+04 -0.16344E-03 -0.59553E-02 896 0.405E-01 0.511E-02
DAV: 2 -0.142844874630E+04 -0.10000E-03 -0.12693E-03 992 0.527E-02 0.342E-02
DAV: 3 -0.142844873814E+04 0.81563E-05 -0.30423E-05 880 0.116E-02
116 F= -.14284487E+04 E0= -.14284643E+04 d E =-.257932E-03
trial-energy change: -0.000258 1 .order -0.000258 -0.000311 -0.000205
step: 0.5522(harm= 0.5522) dis= 0.00248 next Energy= -1428.448935 (dE=-0.455E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844861989E+04 0.12641E-03 -0.21835E-01 896 0.776E-01 0.103E-01
DAV: 2 -0.142844896380E+04 -0.34392E-03 -0.44800E-03 1016 0.992E-02 0.678E-02
DAV: 3 -0.142844893754E+04 0.26264E-04 -0.12015E-04 1088 0.222E-02 0.394E-02
DAV: 4 -0.142844893854E+04 -0.10034E-05 -0.64441E-05 992 0.156E-02
117 F= -.14284489E+04 E0= -.14284645E+04 d E =-.458337E-03
curvature: -2.73 expect dE=-0.544E-02 dE for cont linesearch -0.724E-05
trial: gam= 1.28209 g(F)= 0.199E-02 g(S)= 0.000E+00 ort =-0.208E-03 (trialstep = 0.151E+00)
search vector abs. value= 0.283E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844909997E+04 -0.16243E-03 -0.65883E-02 896 0.425E-01 0.566E-02
DAV: 2 -0.142844920911E+04 -0.10913E-03 -0.13781E-03 1000 0.546E-02 0.361E-02
DAV: 3 -0.142844920199E+04 0.71184E-05 -0.31702E-05 864 0.119E-02
118 F= -.14284492E+04 E0= -.14284648E+04 d E =-.263445E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000263 1 .order -0.000243 -0.000260 -0.000227
step: 0.6034(harm= 1.1947) dis= 0.00352 next Energy= -1428.449968 (dE=-0.103E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844868088E+04 0.52823E-03 -0.58724E-01 896 0.127E+00 0.167E-01
DAV: 2 -0.142844960660E+04 -0.92572E-03 -0.11949E-02 992 0.161E-01 0.107E-01
DAV: 3 -0.142844954404E+04 0.62560E-04 -0.29893E-04 1080 0.342E-02 0.621E-02
DAV: 4 -0.142844954757E+04 -0.35265E-05 -0.15561E-04 1016 0.241E-02 0.165E-02
DAV: 5 -0.142844954679E+04 0.77851E-06 -0.26237E-05 736 0.114E-02
119 F= -.14284495E+04 E0= -.14284651E+04 d E =-.608248E-03
curvature: -6.66 expect dE=-0.175E-01 dE for cont linesearch -0.101E-05
trial: gam= 1.24350 g(F)= 0.263E-02 g(S)= 0.000E+00 ort =-0.654E-04 (trialstep = 0.148E+00)
search vector abs. value= 0.462E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844971538E+04 -0.16781E-03 -0.10400E-01 896 0.534E-01 0.696E-02
DAV: 2 -0.142844989312E+04 -0.17775E-03 -0.21918E-03 976 0.683E-02 0.448E-02
DAV: 3 -0.142844988191E+04 0.11215E-04 -0.49314E-05 1024 0.144E-02 0.261E-02
DAV: 4 -0.142844988239E+04 -0.47656E-06 -0.26812E-05 808 0.102E-02
120 F= -.14284499E+04 E0= -.14284655E+04 d E =-.335595E-03
trial-energy change: -0.000336 1 .order -0.000311 -0.000377 -0.000246
step: 0.4247(harm= 0.4247) dis= 0.00318 next Energy= -1428.450088 (dE=-0.541E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142844966170E+04 0.22021E-03 -0.36549E-01 896 0.100E+00 0.130E-01
DAV: 2 -0.142845027605E+04 -0.61434E-03 -0.76945E-03 976 0.128E-01 0.843E-02
DAV: 3 -0.142845023395E+04 0.42096E-04 -0.18174E-04 1080 0.275E-02 0.493E-02
DAV: 4 -0.142845023484E+04 -0.88396E-06 -0.99688E-05 1024 0.194E-02
121 F= -.14284502E+04 E0= -.14284658E+04 d E =-.688044E-03
curvature: -3.85 expect dE=-0.691E-02 dE for cont linesearch -0.299E-06
trial: gam= 0.44754 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.599E-04 (trialstep = 0.203E+00)
search vector abs. value= 0.111E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845049339E+04 -0.25943E-03 -0.46698E-02 896 0.360E-01 0.492E-02
DAV: 2 -0.142845057797E+04 -0.84586E-04 -0.10451E-03 1024 0.479E-02 0.320E-02
DAV: 3 -0.142845057164E+04 0.63360E-05 -0.26879E-05 840 0.111E-02
122 F= -.14284506E+04 E0= -.14284661E+04 d E =-.336801E-03
trial-energy change: -0.000337 1 .order -0.000314 -0.000370 -0.000257
step: 0.6669(harm= 0.6669) dis= 0.00219 next Energy= -1428.450843 (dE=-0.608E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845035625E+04 0.22173E-03 -0.23958E-01 896 0.816E-01 0.110E-01
DAV: 2 -0.142845075982E+04 -0.40357E-03 -0.51677E-03 1024 0.107E-01 0.723E-02
DAV: 3 -0.142845072747E+04 0.32346E-04 -0.14874E-04 1096 0.241E-02 0.419E-02
DAV: 4 -0.142845072598E+04 0.14850E-05 -0.68390E-05 1000 0.164E-02
123 F= -.14284507E+04 E0= -.14284663E+04 d E =-.491148E-03
curvature: -2.03 expect dE=-0.812E-02 dE for cont linesearch -0.107E-03
ZBRENT: interpolating
opt : 0.4922 next Energy= -1428.450793 (dE=-0.558E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845071830E+04 0.91718E-05 -0.33973E-02 896 0.308E-01 0.385E-02
DAV: 2 -0.142845077482E+04 -0.56518E-04 -0.73915E-04 1000 0.403E-02 0.265E-02
DAV: 3 -0.142845076890E+04 0.59159E-05 -0.19246E-05 720 0.890E-03
124 F= -.14284508E+04 E0= -.14284663E+04 d E =-.534064E-03
curvature: -1.27 expect dE=-0.247E-02 dE for cont linesearch -0.955E-06
trial: gam= 1.27626 g(F)= 0.195E-02 g(S)= 0.000E+00 ort = 0.915E-04 (trialstep = 0.143E+00)
search vector abs. value= 0.203E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845095005E+04 -0.17523E-03 -0.42301E-02 896 0.341E-01 0.426E-02
DAV: 2 -0.142845102490E+04 -0.74848E-04 -0.92233E-04 1016 0.446E-02 0.277E-02
DAV: 3 -0.142845101898E+04 0.59220E-05 -0.18978E-05 728 0.933E-03
125 F= -.14284510E+04 E0= -.14284666E+04 d E =-.250076E-03
trial-energy change: -0.000250 1 .order -0.000252 -0.000295 -0.000208
step: 0.4840(harm= 0.4840) dis= 0.00216 next Energy= -1428.451268 (dE=-0.500E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845090298E+04 0.12192E-03 -0.23713E-01 896 0.807E-01 0.107E-01
DAV: 2 -0.142845128786E+04 -0.38488E-03 -0.49096E-03 1040 0.103E-01 0.684E-02
DAV: 3 -0.142845125971E+04 0.28142E-04 -0.12073E-04 1104 0.220E-02 0.394E-02
DAV: 4 -0.142845126116E+04 -0.14449E-05 -0.66212E-05 976 0.157E-02
126 F= -.14284513E+04 E0= -.14284668E+04 d E =-.492259E-03
curvature: -2.38 expect dE=-0.374E-02 dE for cont linesearch -0.118E-04
ZBRENT: interpolating
opt : 0.4230 next Energy= -1428.451271 (dE=-0.502E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845124466E+04 0.15057E-04 -0.74681E-03 896 0.144E-01 0.175E-02
DAV: 2 -0.142845125544E+04 -0.10784E-04 -0.15361E-04 1016 0.183E-02 0.119E-02
DAV: 3 -0.142845125408E+04 0.13633E-05 -0.37266E-06 496 0.385E-03
127 F= -.14284513E+04 E0= -.14284668E+04 d E =-.485178E-03
curvature: -1.95 expect dE=-0.246E-02 dE for cont linesearch -0.495E-05
trial: gam= 0.44651 g(F)= 0.126E-02 g(S)= 0.000E+00 ort = 0.227E-03 (trialstep = 0.199E+00)
search vector abs. value= 0.551E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845144084E+04 -0.18540E-03 -0.22289E-02 896 0.248E-01 0.321E-02
DAV: 2 -0.142845147800E+04 -0.37158E-04 -0.48449E-04 1032 0.331E-02 0.212E-02
DAV: 3 -0.142845147431E+04 0.36895E-05 -0.12024E-05 616 0.751E-03
128 F= -.14284515E+04 E0= -.14284670E+04 d E =-.220231E-03
trial-energy change: -0.000220 1 .order -0.000221 -0.000271 -0.000171
step: 0.5361(harm= 0.5361) dis= 0.00118 next Energy= -1428.451620 (dE=-0.365E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845152182E+04 -0.43820E-04 -0.63056E-02 896 0.417E-01 0.568E-02
DAV: 2 -0.142845161902E+04 -0.97201E-04 -0.13049E-03 1048 0.545E-02 0.369E-02
DAV: 3 -0.142845161014E+04 0.88749E-05 -0.38641E-05 920 0.126E-02
129 F= -.14284516E+04 E0= -.14284671E+04 d E =-.356067E-03
curvature: -1.08 expect dE=-0.132E-02 dE for cont linesearch -0.316E-06
trial: gam= 1.09969 g(F)= 0.122E-02 g(S)= 0.000E+00 ort =-0.401E-04 (trialstep = 0.188E+00)
search vector abs. value= 0.779E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845175227E+04 -0.13325E-03 -0.28272E-02 896 0.279E-01 0.394E-02
DAV: 2 -0.142845179553E+04 -0.43260E-04 -0.58116E-04 1032 0.361E-02 0.255E-02
DAV: 3 -0.142845179191E+04 0.36171E-05 -0.16135E-05 672 0.834E-03
130 F= -.14284518E+04 E0= -.14284673E+04 d E =-.181770E-03
trial-energy change: -0.000182 1 .order -0.000183 -0.000221 -0.000145
step: 0.5518(harm= 0.5518) dis= 0.00150 next Energy= -1428.451934 (dE=-0.324E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845175017E+04 0.45366E-04 -0.10586E-01 896 0.540E-01 0.720E-02
DAV: 2 -0.142845192253E+04 -0.17237E-03 -0.22290E-03 1032 0.702E-02 0.472E-02
DAV: 3 -0.142845190818E+04 0.14349E-04 -0.60765E-05 1056 0.155E-02 0.271E-02
DAV: 4 -0.142845190752E+04 0.66606E-06 -0.31057E-05 808 0.109E-02
131 F= -.14284519E+04 E0= -.14284674E+04 d E =-.297372E-03
curvature: -1.83 expect dE=-0.322E-02 dE for cont linesearch -0.104E-04
trial: gam= 1.36454 g(F)= 0.175E-02 g(S)= 0.000E+00 ort =-0.211E-03 (trialstep = 0.130E+00)
search vector abs. value= 0.157E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845204434E+04 -0.13616E-03 -0.26978E-02 896 0.271E-01 0.363E-02
DAV: 2 -0.142845208933E+04 -0.44990E-04 -0.56980E-04 1016 0.354E-02 0.235E-02
DAV: 3 -0.142845208583E+04 0.35040E-05 -0.12275E-05 624 0.793E-03
132 F= -.14284521E+04 E0= -.14284676E+04 d E =-.178312E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000178 1 .order -0.000171 -0.000190 -0.000152
step: 0.5186(harm= 0.6517) dis= 0.00201 next Energy= -1428.452386 (dE=-0.478E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845192296E+04 0.16638E-03 -0.24054E-01 896 0.811E-01 0.107E-01
DAV: 2 -0.142845230152E+04 -0.37857E-03 -0.49222E-03 1016 0.104E-01 0.697E-02
DAV: 3 -0.142845227164E+04 0.29880E-04 -0.12656E-04 1088 0.227E-02 0.402E-02
DAV: 4 -0.142845227184E+04 -0.19924E-06 -0.72353E-05 1016 0.163E-02
133 F= -.14284523E+04 E0= -.14284678E+04 d E =-.364325E-03
curvature: -3.26 expect dE=-0.605E-02 dE for cont linesearch -0.448E-04
ZBRENT: interpolating
opt : 0.4085 next Energy= -1428.452297 (dE=-0.390E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845224765E+04 0.23992E-04 -0.19115E-02 896 0.229E-01 0.283E-02
DAV: 2 -0.142845227608E+04 -0.28426E-04 -0.38887E-04 1008 0.292E-02 0.192E-02
DAV: 3 -0.142845227293E+04 0.31445E-05 -0.94135E-06 544 0.626E-03
134 F= -.14284523E+04 E0= -.14284678E+04 d E =-.365415E-03
curvature: -1.86 expect dE=-0.240E-02 dE for cont linesearch -0.357E-05
trial: gam= 0.46062 g(F)= 0.129E-02 g(S)= 0.000E+00 ort = 0.173E-03 (trialstep = 0.185E+00)
search vector abs. value= 0.478E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845245319E+04 -0.17711E-03 -0.17674E-02 896 0.223E-01 0.280E-02
DAV: 2 -0.142845248506E+04 -0.31873E-04 -0.40319E-04 1024 0.302E-02 0.189E-02
DAV: 3 -0.142845248185E+04 0.32127E-05 -0.88824E-06 576 0.656E-03
135 F= -.14284525E+04 E0= -.14284680E+04 d E =-.208915E-03
trial-energy change: -0.000209 1 .order -0.000210 -0.000254 -0.000167
step: 0.5406(harm= 0.5406) dis= 0.00117 next Energy= -1428.452643 (dE=-0.370E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845253743E+04 -0.52371E-04 -0.63662E-02 896 0.423E-01 0.564E-02
DAV: 2 -0.142845264202E+04 -0.10459E-03 -0.13615E-03 1032 0.556E-02 0.372E-02
DAV: 3 -0.142845263230E+04 0.97278E-05 -0.37454E-05 904 0.125E-02
136 F= -.14284526E+04 E0= -.14284681E+04 d E =-.359364E-03
curvature: -0.94 expect dE=-0.124E-02 dE for cont linesearch -0.857E-07
trial: gam= 1.15729 g(F)= 0.131E-02 g(S)= 0.000E+00 ort =-0.208E-04 (trialstep = 0.160E+00)
search vector abs. value= 0.766E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845277485E+04 -0.13283E-03 -0.20827E-02 896 0.241E-01 0.341E-02
DAV: 2 -0.142845280705E+04 -0.32197E-04 -0.43093E-04 1048 0.312E-02 0.218E-02
DAV: 3 -0.142845280447E+04 0.25825E-05 -0.12084E-05 632 0.738E-03
137 F= -.14284528E+04 E0= -.14284683E+04 d E =-.172172E-03
trial-energy change: -0.000172 1 .order -0.000174 -0.000206 -0.000143
step: 0.5224(harm= 0.5224) dis= 0.00147 next Energy= -1428.452968 (dE=-0.336E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845278035E+04 0.26696E-04 -0.10796E-01 896 0.550E-01 0.722E-02
DAV: 2 -0.142845296074E+04 -0.18039E-03 -0.22993E-03 1040 0.715E-02 0.470E-02
DAV: 3 -0.142845294612E+04 0.14627E-04 -0.62983E-05 1064 0.159E-02 0.270E-02
DAV: 4 -0.142845294583E+04 0.28252E-06 -0.28552E-05 760 0.108E-02
138 F= -.14284529E+04 E0= -.14284684E+04 d E =-.313540E-03
curvature: -1.56 expect dE=-0.178E-02 dE for cont linesearch -0.603E-05
trial: gam= 0.84529 g(F)= 0.115E-02 g(S)= 0.000E+00 ort =-0.172E-03 (trialstep = 0.232E+00)
search vector abs. value= 0.633E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845306870E+04 -0.12258E-03 -0.36884E-02 896 0.318E-01 0.430E-02
DAV: 2 -0.142845313089E+04 -0.62188E-04 -0.80807E-04 1032 0.427E-02 0.277E-02
DAV: 3 -0.142845312539E+04 0.55027E-05 -0.20835E-05 760 0.978E-03
139 F= -.14284531E+04 E0= -.14284686E+04 d E =-.179552E-03
trial-energy change: -0.000180 1 .order -0.000175 -0.000233 -0.000117
step: 0.4666(harm= 0.4666) dis= 0.00123 next Energy= -1428.453180 (dE=-0.234E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845311366E+04 0.17225E-04 -0.36839E-02 896 0.319E-01 0.447E-02
DAV: 2 -0.142845317003E+04 -0.56370E-04 -0.76803E-04 1024 0.417E-02 0.287E-02
DAV: 3 -0.142845316496E+04 0.50757E-05 -0.22565E-05 784 0.968E-03
140 F= -.14284532E+04 E0= -.14284686E+04 d E =-.219123E-03
curvature: -1.47 expect dE=-0.196E-02 dE for cont linesearch -0.315E-05
trial: gam= 1.14871 g(F)= 0.133E-02 g(S)= 0.000E+00 ort =-0.116E-03 (trialstep = 0.188E+00)
search vector abs. value= 0.941E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845330983E+04 -0.13979E-03 -0.34535E-02 896 0.307E-01 0.415E-02
DAV: 2 -0.142845336321E+04 -0.53387E-04 -0.69984E-04 1016 0.394E-02 0.270E-02
DAV: 3 -0.142845335897E+04 0.42394E-05 -0.17380E-05 704 0.871E-03
141 F= -.14284534E+04 E0= -.14284688E+04 d E =-.194015E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000194 1 .order -0.000197 -0.000225 -0.000169
step: 0.7509(harm= 0.7565) dis= 0.00232 next Energy= -1428.453618 (dE=-0.453E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845312160E+04 0.24161E-03 -0.31291E-01 896 0.925E-01 0.120E-01
DAV: 2 -0.142845362676E+04 -0.50516E-03 -0.64779E-03 1008 0.119E-01 0.792E-02
DAV: 3 -0.142845358783E+04 0.38928E-04 -0.16683E-04 1088 0.258E-02 0.461E-02
DAV: 4 -0.142845358785E+04 -0.24593E-07 -0.90579E-05 1008 0.182E-02
142 F= -.14284536E+04 E0= -.14284690E+04 d E =-.422895E-03
curvature: -2.97 expect dE=-0.676E-02 dE for cont linesearch -0.288E-04
ZBRENT: interpolating
opt : 0.6095 next Energy= -1428.453609 (dE=-0.444E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845355386E+04 0.33965E-04 -0.19546E-02 896 0.232E-01 0.281E-02
DAV: 2 -0.142845358355E+04 -0.29687E-04 -0.40337E-04 976 0.298E-02 0.194E-02
DAV: 3 -0.142845358043E+04 0.31254E-05 -0.94160E-06 600 0.623E-03
143 F= -.14284536E+04 E0= -.14284690E+04 d E =-.415468E-03
curvature: -2.21 expect dE=-0.358E-02 dE for cont linesearch -0.629E-05
trial: gam= 0.90621 g(F)= 0.162E-02 g(S)= 0.000E+00 ort = 0.164E-03 (trialstep = 0.265E+00)
search vector abs. value= 0.965E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845380105E+04 -0.21750E-03 -0.72602E-02 896 0.448E-01 0.567E-02
DAV: 2 -0.142845392522E+04 -0.12416E-03 -0.15924E-03 1024 0.595E-02 0.378E-02
DAV: 3 -0.142845391399E+04 0.11225E-04 -0.42064E-05 952 0.129E-02 0.221E-02
DAV: 4 -0.142845391274E+04 0.12527E-05 -0.18381E-05 592 0.863E-03
144 F= -.14284539E+04 E0= -.14284693E+04 d E =-.332312E-03
trial-energy change: -0.000332 1 .order -0.000325 -0.000470 -0.000181
step: 0.4320(harm= 0.4320) dis= 0.00120 next Energy= -1428.453963 (dE=-0.382E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845393696E+04 -0.22974E-04 -0.28435E-02 896 0.280E-01 0.374E-02
DAV: 2 -0.142845398496E+04 -0.47993E-04 -0.61290E-04 1032 0.370E-02 0.242E-02
DAV: 3 -0.142845398092E+04 0.40371E-05 -0.14668E-05 656 0.823E-03
145 F= -.14284540E+04 E0= -.14284694E+04 d E =-.400494E-03
curvature: -1.18 expect dE=-0.117E-02 dE for cont linesearch -0.169E-05
trial: gam= 0.73395 g(F)= 0.997E-03 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.299E+00)
search vector abs. value= 0.637E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845410892E+04 -0.12396E-03 -0.59704E-02 896 0.406E-01 0.547E-02
DAV: 2 -0.142845421009E+04 -0.10117E-03 -0.13050E-03 1008 0.536E-02 0.365E-02
DAV: 3 -0.142845420149E+04 0.85939E-05 -0.34282E-05 920 0.120E-02
146 F= -.14284542E+04 E0= -.14284696E+04 d E =-.220574E-03
trial-energy change: -0.000221 1 .order -0.000222 -0.000324 -0.000121
step: 0.4772(harm= 0.4772) dis= 0.00106 next Energy= -1428.454239 (dE=-0.258E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845420416E+04 0.59297E-05 -0.21000E-02 896 0.241E-01 0.348E-02
DAV: 2 -0.142845423631E+04 -0.32148E-04 -0.43664E-04 1008 0.313E-02 0.226E-02
DAV: 3 -0.142845423377E+04 0.25310E-05 -0.12350E-05 664 0.736E-03
147 F= -.14284542E+04 E0= -.14284697E+04 d E =-.252855E-03
curvature: -1.40 expect dE=-0.137E-02 dE for cont linesearch -0.112E-07
trial: gam= 1.04743 g(F)= 0.979E-03 g(S)= 0.000E+00 ort =-0.714E-05 (trialstep = 0.268E+00)
search vector abs. value= 0.795E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845434539E+04 -0.10909E-03 -0.59439E-02 896 0.403E-01 0.537E-02
DAV: 2 -0.142845444045E+04 -0.95055E-04 -0.12401E-03 1016 0.525E-02 0.345E-02
DAV: 3 -0.142845443398E+04 0.64726E-05 -0.33226E-05 920 0.111E-02
148 F= -.14284544E+04 E0= -.14284699E+04 d E =-.200201E-03
trial-energy change: -0.000200 1 .order -0.000200 -0.000260 -0.000139
step: 0.5742(harm= 0.5742) dis= 0.00141 next Energy= -1428.454513 (dE=-0.279E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845440414E+04 0.36311E-04 -0.77496E-02 896 0.461E-01 0.627E-02
DAV: 2 -0.142845452434E+04 -0.12020E-03 -0.15901E-03 1016 0.595E-02 0.401E-02
DAV: 3 -0.142845451636E+04 0.79785E-05 -0.45650E-05 992 0.129E-02
149 F= -.14284545E+04 E0= -.14284700E+04 d E =-.282584E-03
curvature: -2.35 expect dE=-0.339E-02 dE for cont linesearch -0.875E-11
trial: gam= 1.28274 g(F)= 0.144E-02 g(S)= 0.000E+00 ort = 0.172E-06 (trialstep = 0.180E+00)
search vector abs. value= 0.145E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845467080E+04 -0.14646E-03 -0.48504E-02 896 0.363E-01 0.499E-02
DAV: 2 -0.142845474347E+04 -0.72671E-04 -0.96786E-04 1016 0.463E-02 0.322E-02
DAV: 3 -0.142845473848E+04 0.49867E-05 -0.27136E-05 840 0.101E-02
150 F= -.14284547E+04 E0= -.14284702E+04 d E =-.222120E-03
trial-energy change: -0.000222 1 .order -0.000220 -0.000260 -0.000179
step: 0.5802(harm= 0.5802) dis= 0.00200 next Energy= -1428.454935 (dE=-0.419E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845457801E+04 0.16546E-03 -0.24084E-01 896 0.809E-01 0.106E-01
DAV: 2 -0.142845496054E+04 -0.38253E-03 -0.49338E-03 1008 0.104E-01 0.694E-02
DAV: 3 -0.142845493275E+04 0.27791E-04 -0.12673E-04 1080 0.217E-02 0.400E-02
DAV: 4 -0.142845493381E+04 -0.10643E-05 -0.65202E-05 1008 0.158E-02
151 F= -.14284549E+04 E0= -.14284703E+04 d E =-.417452E-03
curvature: -2.92 expect dE=-0.541E-02 dE for cont linesearch -0.163E-04
ZBRENT: interpolating
opt : 0.4912 next Energy= -1428.454946 (dE=-0.430E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845491020E+04 0.22550E-04 -0.11768E-02 896 0.179E-01 0.218E-02
DAV: 2 -0.142845492774E+04 -0.17547E-04 -0.24163E-04 984 0.230E-02 0.151E-02
DAV: 3 -0.142845492570E+04 0.20446E-05 -0.56169E-06 496 0.469E-03
152 F= -.14284549E+04 E0= -.14284703E+04 d E =-.409341E-03
curvature: -2.27 expect dE=-0.307E-02 dE for cont linesearch -0.681E-05
trial: gam= 0.83110 g(F)= 0.135E-02 g(S)= 0.000E+00 ort = 0.209E-03 (trialstep = 0.242E+00)
search vector abs. value= 0.117E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845508263E+04 -0.15488E-03 -0.74443E-02 896 0.450E-01 0.568E-02
DAV: 2 -0.142845521219E+04 -0.12956E-03 -0.16307E-03 984 0.595E-02 0.386E-02
DAV: 3 -0.142845520072E+04 0.11474E-04 -0.38170E-05 928 0.127E-02 0.228E-02
DAV: 4 -0.142845519940E+04 0.13131E-05 -0.23085E-05 712 0.956E-03
153 F= -.14284552E+04 E0= -.14284706E+04 d E =-.273703E-03
trial-energy change: -0.000274 1 .order -0.000265 -0.000370 -0.000160
step: 0.4269(harm= 0.4269) dis= 0.00139 next Energy= -1428.455252 (dE=-0.326E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845521493E+04 -0.14212E-04 -0.43120E-02 896 0.342E-01 0.450E-02
DAV: 2 -0.142845528987E+04 -0.74939E-04 -0.93664E-04 984 0.452E-02 0.299E-02
DAV: 3 -0.142845528375E+04 0.61134E-05 -0.21039E-05 816 0.989E-03
154 F= -.14284553E+04 E0= -.14284707E+04 d E =-.358054E-03
curvature: -1.64 expect dE=-0.167E-02 dE for cont linesearch -0.471E-05
trial: gam= 0.82544 g(F)= 0.102E-02 g(S)= 0.000E+00 ort = 0.184E-03 (trialstep = 0.279E+00)
search vector abs. value= 0.932E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845541638E+04 -0.12651E-03 -0.76643E-02 896 0.457E-01 0.595E-02
DAV: 2 -0.142845553717E+04 -0.12079E-03 -0.15474E-03 1008 0.581E-02 0.393E-02
DAV: 3 -0.142845552773E+04 0.94337E-05 -0.37945E-05 912 0.124E-02
155 F= -.14284555E+04 E0= -.14284709E+04 d E =-.243980E-03
trial-energy change: -0.000244 1 .order -0.000243 -0.000327 -0.000160
step: 0.5452(harm= 0.5452) dis= 0.00166 next Energy= -1428.455603 (dE=-0.319E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845550371E+04 0.33453E-04 -0.69219E-02 896 0.434E-01 0.573E-02
DAV: 2 -0.142845561061E+04 -0.10689E-03 -0.13728E-03 1008 0.546E-02 0.376E-02
DAV: 3 -0.142845560251E+04 0.80990E-05 -0.34320E-05 912 0.118E-02
156 F= -.14284556E+04 E0= -.14284710E+04 d E =-.318755E-03
curvature: -2.17 expect dE=-0.291E-02 dE for cont linesearch -0.180E-07
trial: gam= 1.44133 g(F)= 0.134E-02 g(S)= 0.000E+00 ort =-0.881E-05 (trialstep = 0.150E+00)
search vector abs. value= 0.207E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845571700E+04 -0.10639E-03 -0.47869E-02 896 0.360E-01 0.478E-02
DAV: 2 -0.142845578930E+04 -0.72304E-04 -0.94089E-04 992 0.452E-02 0.310E-02
DAV: 3 -0.142845578448E+04 0.48166E-05 -0.22158E-05 808 0.956E-03
157 F= -.14284558E+04 E0= -.14284711E+04 d E =-.181975E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000182 1 .order -0.000181 -0.000199 -0.000163
step: 0.5994(harm= 0.8182) dis= 0.00275 next Energy= -1428.456146 (dE=-0.544E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845542843E+04 0.36087E-03 -0.43433E-01 896 0.108E+00 0.138E-01
DAV: 2 -0.142845612005E+04 -0.69162E-03 -0.88090E-03 992 0.138E-01 0.912E-02
DAV: 3 -0.142845607126E+04 0.48784E-04 -0.20519E-04 1088 0.283E-02 0.527E-02
DAV: 4 -0.142845607424E+04 -0.29806E-05 -0.11629E-04 1024 0.211E-02 0.137E-02
DAV: 5 -0.142845607381E+04 0.43636E-06 -0.19420E-05 656 0.985E-03
158 F= -.14284561E+04 E0= -.14284714E+04 d E =-.471297E-03
curvature: -5.68 expect dE=-0.118E-01 dE for cont linesearch -0.262E-05
trial: gam= 1.16613 g(F)= 0.209E-02 g(S)= 0.000E+00 ort = 0.976E-04 (trialstep = 0.163E+00)
search vector abs. value= 0.304E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845624942E+04 -0.17518E-03 -0.85454E-02 896 0.480E-01 0.623E-02
DAV: 2 -0.142845639613E+04 -0.14671E-03 -0.18267E-03 992 0.625E-02 0.408E-02
DAV: 3 -0.142845638603E+04 0.10092E-04 -0.41118E-05 976 0.129E-02 0.239E-02
DAV: 4 -0.142845638655E+04 -0.51362E-06 -0.23994E-05 752 0.964E-03
159 F= -.14284564E+04 E0= -.14284717E+04 d E =-.312743E-03
trial-energy change: -0.000313 1 .order -0.000290 -0.000358 -0.000221
step: 0.4263(harm= 0.4263) dis= 0.00231 next Energy= -1428.456543 (dE=-0.469E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845627722E+04 0.10882E-03 -0.22323E-01 896 0.775E-01 0.101E-01
DAV: 2 -0.142845665278E+04 -0.37556E-03 -0.47616E-03 992 0.101E-01 0.662E-02
DAV: 3 -0.142845662566E+04 0.27119E-04 -0.11399E-04 1072 0.212E-02 0.390E-02
DAV: 4 -0.142845662640E+04 -0.74722E-06 -0.64408E-05 1008 0.157E-02
160 F= -.14284566E+04 E0= -.14284719E+04 d E =-.552598E-03
curvature: -2.95 expect dE=-0.504E-02 dE for cont linesearch -0.344E-06
trial: gam= 0.88755 g(F)= 0.171E-02 g(S)= 0.000E+00 ort =-0.596E-04 (trialstep = 0.216E+00)
search vector abs. value= 0.256E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845676718E+04 -0.14152E-03 -0.12477E-01 896 0.581E-01 0.765E-02
DAV: 2 -0.142845697737E+04 -0.21019E-03 -0.26452E-03 976 0.758E-02 0.496E-02
DAV: 3 -0.142845696347E+04 0.13902E-04 -0.64819E-05 1056 0.159E-02 0.290E-02
DAV: 4 -0.142845696426E+04 -0.78708E-06 -0.32674E-05 856 0.114E-02
161 F= -.14284570E+04 E0= -.14284722E+04 d E =-.337853E-03
trial-energy change: -0.000338 1 .order -0.000283 -0.000357 -0.000210
step: 0.2923(harm= 0.5225) dis= 0.00142 next Energy= -1428.457004 (dE=-0.378E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845701925E+04 -0.55779E-04 -0.15871E-02 896 0.207E-01 0.281E-02
DAV: 2 -0.142845704659E+04 -0.27344E-04 -0.34059E-04 992 0.273E-02 0.179E-02
DAV: 3 -0.142845704486E+04 0.17283E-05 -0.71041E-06 552 0.584E-03
162 F= -.14284570E+04 E0= -.14284723E+04 d E =-.418462E-03
curvature: -1.76 expect dE=-0.171E-02 dE for cont linesearch -0.613E-04
ZBRENT: increasing intervall
opt : 0.4457 next Energy= -1428.457185 (dE=-0.559E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845705265E+04 -0.60533E-05 -0.62466E-02 896 0.411E-01 0.541E-02
DAV: 2 -0.142845715320E+04 -0.10055E-03 -0.12880E-03 1008 0.528E-02 0.352E-02
DAV: 3 -0.142845714630E+04 0.68967E-05 -0.31948E-05 920 0.109E-02
163 F= -.14284571E+04 E0= -.14284724E+04 d E =-.519900E-03
curvature: -4.03 expect dE=-0.661E-02 dE for cont linesearch -0.231E-04
ZBRENT: increasing intervall
opt : 0.7525 next Energy= -1428.457092 (dE=-0.466E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845672089E+04 0.43231E-03 -0.25015E-01 896 0.823E-01 0.108E-01
DAV: 2 -0.142845712252E+04 -0.40164E-03 -0.51513E-03 968 0.106E-01 0.705E-02
DAV: 3 -0.142845709473E+04 0.27796E-04 -0.13333E-04 1080 0.219E-02 0.403E-02
DAV: 4 -0.142845709583E+04 -0.10979E-05 -0.60673E-05 1016 0.156E-02
164 F= -.14284571E+04 E0= -.14284723E+04 d E =-.469423E-03
curvature: 9.41 expect dE= 0.504E-01 dE for cont linesearch 0.395E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.5285 next Energy= -1428.457162 (dE=-0.536E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845696866E+04 0.12607E-03 -0.13344E-01 896 0.601E-01 0.754E-02
DAV: 2 -0.142845718545E+04 -0.21679E-03 -0.27917E-03 968 0.777E-02 0.504E-02
DAV: 3 -0.142845716779E+04 0.17655E-04 -0.69375E-05 1056 0.157E-02 0.288E-02
DAV: 4 -0.142845716653E+04 0.12637E-05 -0.30627E-05 816 0.111E-02
165 F= -.14284572E+04 E0= -.14284724E+04 d E =-.540126E-03
curvature: -0.38 expect dE=-0.900E-03 dE for cont linesearch -0.138E-05
trial: gam= 1.49552 g(F)= 0.238E-02 g(S)= 0.000E+00 ort = 0.305E-03 (trialstep = 0.118E+00)
search vector abs. value= 0.605E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845730306E+04 -0.13527E-03 -0.88057E-02 896 0.488E-01 0.604E-02
DAV: 2 -0.142845744625E+04 -0.14318E-03 -0.18071E-03 952 0.621E-02 0.401E-02
DAV: 3 -0.142845743547E+04 0.10775E-04 -0.38512E-05 944 0.122E-02 0.230E-02
DAV: 4 -0.142845743520E+04 0.27454E-06 -0.22084E-05 696 0.938E-03
166 F= -.14284574E+04 E0= -.14284727E+04 d E =-.268669E-03
trial-energy change: -0.000269 1 .order -0.000273 -0.000334 -0.000213
step: 0.3240(harm= 0.3240) dis= 0.00249 next Energy= -1428.457626 (dE=-0.460E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845736647E+04 0.68999E-04 -0.27295E-01 896 0.858E-01 0.110E-01
DAV: 2 -0.142845782016E+04 -0.45368E-03 -0.56436E-03 952 0.110E-01 0.714E-02
DAV: 3 -0.142845779059E+04 0.29562E-04 -0.12322E-04 1080 0.222E-02 0.414E-02
DAV: 4 -0.142845779223E+04 -0.16404E-05 -0.69304E-05 1016 0.164E-02
167 F= -.14284578E+04 E0= -.14284731E+04 d E =-.625706E-03
curvature: -3.45 expect dE=-0.605E-02 dE for cont linesearch -0.375E-04
ZBRENT: increasing intervall
opt : 0.7369 next Energy= -1428.457715 (dE=-0.549E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845635298E+04 0.14376E-02 -0.10917E+00 896 0.172E+00 0.219E-01
DAV: 2 -0.142845816503E+04 -0.18121E-02 -0.22556E-02 952 0.219E-01 0.143E-01
DAV: 3 -0.142845804555E+04 0.11947E-03 -0.49174E-04 1080 0.443E-02 0.829E-02
DAV: 4 -0.142845805163E+04 -0.60726E-05 -0.27883E-04 1032 0.329E-02 0.212E-02
DAV: 5 -0.142845805193E+04 -0.30658E-06 -0.50618E-05 936 0.148E-02
168 F= -.14284581E+04 E0= -.14284733E+04 d E =-.885404E-03
curvature: 7.09 expect dE= 0.309E-01 dE for cont linesearch 0.629E-05
trial: gam= 1.67302 g(F)= 0.435E-02 g(S)= 0.000E+00 ort =-0.232E-03 (trialstep = 0.845E-01)
search vector abs. value= 0.173E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845815462E+04 -0.10299E-03 -0.13154E-01 896 0.594E-01 0.767E-02
DAV: 2 -0.142845838206E+04 -0.22744E-03 -0.27653E-03 960 0.763E-02 0.497E-02
DAV: 3 -0.142845836841E+04 0.13648E-04 -0.56956E-05 1056 0.155E-02 0.290E-02
DAV: 4 -0.142845836980E+04 -0.13924E-05 -0.35069E-05 912 0.116E-02
169 F= -.14284584E+04 E0= -.14284736E+04 d E =-.317871E-03
trial-energy change: -0.000318 1 .order -0.000282 -0.000335 -0.000229
step: 0.2667(harm= 0.2667) dis= 0.00352 next Energy= -1428.458580 (dE=-0.528E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845786539E+04 0.50303E-03 -0.61182E-01 896 0.128E+00 0.164E-01
DAV: 2 -0.142845888746E+04 -0.10221E-02 -0.12747E-02 960 0.164E-01 0.108E-01
DAV: 3 -0.142845881679E+04 0.70672E-04 -0.27586E-04 1088 0.336E-02 0.628E-02
DAV: 4 -0.142845881989E+04 -0.31000E-05 -0.16955E-04 1032 0.255E-02 0.164E-02
DAV: 5 -0.142845881953E+04 0.35936E-06 -0.29088E-05 728 0.116E-02
170 F= -.14284588E+04 E0= -.14284741E+04 d E =-.767593E-03
curvature: -5.82 expect dE=-0.153E-01 dE for cont linesearch -0.600E-04
ZBRENT: increasing intervall
opt : 0.6310 next Energy= -1428.458807 (dE=-0.755E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845498930E+04 0.38306E-02 -0.24436E+00 896 0.256E+00 0.327E-01
DAV: 2 -0.142845907311E+04 -0.40838E-02 -0.50822E-02 960 0.328E-01 0.214E-01
DAV: 3 -0.142845878843E+04 0.28468E-03 -0.10928E-03 1088 0.666E-02 0.125E-01
DAV: 4 -0.142845879651E+04 -0.80842E-05 -0.66191E-04 1032 0.503E-02 0.320E-02
DAV: 5 -0.142845879630E+04 0.21369E-06 -0.12194E-04 1040 0.229E-02 0.164E-02
DAV: 6 -0.142845879619E+04 0.10600E-06 -0.26963E-05 808 0.910E-03
171 F= -.14284588E+04 E0= -.14284741E+04 d E =-.744261E-03
curvature: 1.26 expect dE= 0.122E-01 dE for cont linesearch 0.248E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4195 next Energy= -1428.458922 (dE=-0.870E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845771433E+04 0.10820E-02 -0.82227E-01 896 0.149E+00 0.188E-01
DAV: 2 -0.142845905996E+04 -0.13456E-02 -0.17020E-02 960 0.190E-01 0.124E-01
DAV: 3 -0.142845895750E+04 0.10246E-03 -0.37487E-04 1088 0.388E-02 0.724E-02
DAV: 4 -0.142845895734E+04 0.16564E-06 -0.22788E-04 1024 0.294E-02 0.188E-02
DAV: 5 -0.142845895744E+04 -0.97119E-07 -0.40472E-05 840 0.134E-02
172 F= -.14284590E+04 E0= -.14284742E+04 d E =-.905503E-03
curvature: -5.17 expect dE=-0.222E-01 dE for cont linesearch -0.483E-05
trial: gam= 0.81463 g(F)= 0.429E-02 g(S)= 0.000E+00 ort = 0.402E-03 (trialstep = 0.151E+00)
search vector abs. value= 0.120E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845910817E+04 -0.15083E-03 -0.29088E-01 896 0.884E-01 0.111E-01
DAV: 2 -0.142845957594E+04 -0.46778E-03 -0.59728E-03 960 0.113E-01 0.744E-02
DAV: 3 -0.142845953819E+04 0.37756E-04 -0.13682E-04 1080 0.231E-02 0.431E-02
DAV: 4 -0.142845953690E+04 0.12841E-05 -0.77448E-05 1016 0.172E-02
173 F= -.14284595E+04 E0= -.14284748E+04 d E =-.579467E-03
trial-energy change: -0.000579 1 .order -0.000532 -0.000699 -0.000365
step: 0.2243(harm= 0.3168) dis= 0.00251 next Energy= -1428.459630 (dE=-0.672E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845964225E+04 -0.10407E-03 -0.67970E-02 896 0.427E-01 0.563E-02
DAV: 2 -0.142845975779E+04 -0.11553E-03 -0.14226E-03 968 0.552E-02 0.366E-02
DAV: 3 -0.142845975010E+04 0.76803E-05 -0.29872E-05 904 0.116E-02
174 F= -.14284598E+04 E0= -.14284750E+04 d E =-.792669E-03
curvature: -2.82 expect dE=-0.586E-02 dE for cont linesearch -0.165E-03
ZBRENT: increasing intervall
opt : 0.3701 next Energy= -1428.460169 (dE=-0.121E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845965025E+04 0.10754E-03 -0.26775E-01 896 0.848E-01 0.110E-01
DAV: 2 -0.142846007726E+04 -0.42702E-03 -0.54120E-03 960 0.108E-01 0.724E-02
DAV: 3 -0.142846004771E+04 0.29549E-04 -0.12663E-04 1088 0.222E-02 0.416E-02
DAV: 4 -0.142846004962E+04 -0.19077E-05 -0.69890E-05 1016 0.164E-02
175 F= -.14284600E+04 E0= -.14284752E+04 d E =-.109219E-02
curvature: -7.19 expect dE=-0.182E-01 dE for cont linesearch -0.266E-04
ZBRENT: extrapolating
opt : 0.4192 next Energy= -1428.460066 (dE=-0.111E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846006047E+04 -0.12752E-04 -0.31053E-02 896 0.289E-01 0.385E-02
DAV: 2 -0.142846011444E+04 -0.53969E-04 -0.65758E-04 976 0.375E-02 0.248E-02
DAV: 3 -0.142846011090E+04 0.35349E-05 -0.12431E-05 688 0.804E-03
176 F= -.14284601E+04 E0= -.14284753E+04 d E =-.115346E-02
curvature: -4.41 expect dE=-0.132E-01 dE for cont linesearch -0.450E-04
ZBRENT: increasing intervall
opt : 0.5175 next Energy= -1428.460262 (dE=-0.131E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845999417E+04 0.12027E-03 -0.12170E-01 896 0.572E-01 0.742E-02
DAV: 2 -0.142846018886E+04 -0.19469E-03 -0.24648E-03 968 0.726E-02 0.487E-02
DAV: 3 -0.142846017556E+04 0.13300E-04 -0.57083E-05 1056 0.149E-02 0.280E-02
DAV: 4 -0.142846017637E+04 -0.81252E-06 -0.31725E-05 840 0.112E-02
177 F= -.14284602E+04 E0= -.14284753E+04 d E =-.121894E-02
curvature: -14.88 expect dE=-0.672E-01 dE for cont linesearch -0.770E-05
trial: gam= 1.13318 g(F)= 0.452E-02 g(S)= 0.000E+00 ort =-0.249E-03 (trialstep = 0.171E+00)
search vector abs. value= 0.158E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846013213E+04 0.43434E-04 -0.48599E-01 896 0.114E+00 0.146E-01
DAV: 2 -0.142846093582E+04 -0.80369E-03 -0.10050E-02 952 0.146E-01 0.957E-02
DAV: 3 -0.142846088019E+04 0.55633E-04 -0.22313E-04 1088 0.297E-02 0.558E-02
DAV: 4 -0.142846088260E+04 -0.24176E-05 -0.12476E-04 1032 0.218E-02 0.145E-02
DAV: 5 -0.142846088261E+04 -0.71086E-08 -0.21752E-05 704 0.100E-02
178 F= -.14284609E+04 E0= -.14284760E+04 d E =-.706237E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000706 1 .order -0.000635 -0.000723 -0.000548
step: 0.6823(harm= 0.7066) dis= 0.00894 next Energy= -1428.461673 (dE=-0.150E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845483156E+04 0.60510E-02 -0.43658E+00 896 0.342E+00 0.435E-01
DAV: 2 -0.142846204137E+04 -0.72098E-02 -0.90159E-02 952 0.437E-01 0.286E-01
DAV: 3 -0.142846153392E+04 0.50746E-03 -0.19947E-03 1088 0.882E-02 0.167E-01
DAV: 4 -0.142846154260E+04 -0.86831E-05 -0.10996E-03 1032 0.646E-02 0.425E-02
DAV: 5 -0.142846154486E+04 -0.22627E-05 -0.20708E-04 1032 0.297E-02 0.210E-02
DAV: 6 -0.142846154460E+04 0.26004E-06 -0.42338E-05 912 0.114E-02
179 F= -.14284615E+04 E0= -.14284766E+04 d E =-.136823E-02
curvature: -13.12 expect dE=-0.997E-01 dE for cont linesearch -0.857E-04
ZBRENT: interpolating
opt : 0.5595 next Energy= -1428.461607 (dE=-0.143E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846122096E+04 0.32390E-03 -0.25102E-01 896 0.821E-01 0.103E-01
DAV: 2 -0.142846162107E+04 -0.40011E-03 -0.51370E-03 944 0.105E-01 0.688E-02
DAV: 3 -0.142846158816E+04 0.32906E-04 -0.11787E-04 1088 0.214E-02 0.399E-02
DAV: 4 -0.142846158709E+04 0.10701E-05 -0.65888E-05 1016 0.157E-02
180 F= -.14284616E+04 E0= -.14284766E+04 d E =-.141072E-02
curvature: -9.54 expect dE=-0.468E-01 dE for cont linesearch -0.681E-04
ZBRENT: interpolating
opt : 0.6223 next Energy= -1428.461575 (dE=-0.140E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846148568E+04 0.10249E-03 -0.65151E-02 896 0.419E-01 0.514E-02
DAV: 2 -0.142846158951E+04 -0.10383E-03 -0.13328E-03 944 0.532E-02 0.346E-02
DAV: 3 -0.142846158089E+04 0.86213E-05 -0.28832E-05 904 0.104E-02
181 F= -.14284616E+04 E0= -.14284766E+04 d E =-.140451E-02
curvature: -4.27 expect dE=-0.260E-01 dE for cont linesearch -0.440E-05
trial: gam= 1.49085 g(F)= 0.610E-02 g(S)= 0.000E+00 ort =-0.403E-03 (trialstep = 0.116E+00)
search vector abs. value= 0.355E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846140492E+04 0.18458E-03 -0.49612E-01 896 0.115E+00 0.149E-01
DAV: 2 -0.142846219845E+04 -0.79353E-03 -0.10051E-02 944 0.146E-01 0.977E-02
DAV: 3 -0.142846214355E+04 0.54905E-04 -0.22315E-04 1088 0.298E-02 0.566E-02
DAV: 4 -0.142846214757E+04 -0.40192E-05 -0.13123E-04 1032 0.223E-02 0.146E-02
DAV: 5 -0.142846214710E+04 0.46469E-06 -0.22243E-05 696 0.103E-02
182 F= -.14284621E+04 E0= -.14284772E+04 d E =-.566217E-03
trial-energy change: -0.000566 1 .order -0.000541 -0.000637 -0.000445
step: 0.3843(harm= 0.3843) dis= 0.00756 next Energy= -1428.462638 (dE=-0.106E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142845870484E+04 0.34427E-02 -0.26823E+00 896 0.268E+00 0.341E-01
DAV: 2 -0.142846313589E+04 -0.44311E-02 -0.55361E-02 944 0.342E-01 0.225E-01
DAV: 3 -0.142846282517E+04 0.31073E-03 -0.11827E-03 1080 0.693E-02 0.132E-01
DAV: 4 -0.142846283408E+04 -0.89084E-05 -0.71360E-04 1032 0.519E-02 0.337E-02
DAV: 5 -0.142846283358E+04 0.49223E-06 -0.13118E-04 1032 0.238E-02 0.173E-02
DAV: 6 -0.142846283333E+04 0.25421E-06 -0.30162E-05 840 0.961E-03
183 F= -.14284628E+04 E0= -.14284778E+04 d E =-.125244E-02
curvature: -12.41 expect dE=-0.615E-01 dE for cont linesearch -0.193E-04
trial: gam= 0.40991 g(F)= 0.496E-02 g(S)= 0.000E+00 ort = 0.743E-03 (trialstep = 0.169E+00)
search vector abs. value= 0.653E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846323380E+04 -0.40022E-03 -0.19587E-01 896 0.731E-01 0.943E-02
DAV: 2 -0.142846356562E+04 -0.33182E-03 -0.41493E-03 1000 0.948E-02 0.616E-02
DAV: 3 -0.142846354329E+04 0.22331E-04 -0.10399E-04 1088 0.197E-02 0.355E-02
DAV: 4 -0.142846354372E+04 -0.42794E-06 -0.48961E-05 984 0.139E-02
184 F= -.14284635E+04 E0= -.14284785E+04 d E =-.710393E-03
trial-energy change: -0.000710 1 .order -0.000667 -0.000892 -0.000443
step: 0.2587(harm= 0.3368) dis= 0.00210 next Energy= -1428.463667 (dE=-0.833E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846367941E+04 -0.13612E-03 -0.54614E-02 896 0.385E-01 0.509E-02
DAV: 2 -0.142846377231E+04 -0.92901E-04 -0.11624E-03 1008 0.503E-02 0.329E-02
DAV: 3 -0.142846376590E+04 0.64134E-05 -0.27117E-05 856 0.108E-02
185 F= -.14284638E+04 E0= -.14284787E+04 d E =-.932570E-03
curvature: -1.63 expect dE=-0.269E-02 dE for cont linesearch -0.924E-04
ZBRENT: increasing intervall
opt : 0.4372 next Energy= -1428.463985 (dE=-0.115E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846357899E+04 0.19332E-03 -0.21553E-01 896 0.766E-01 0.100E-01
DAV: 2 -0.142846392439E+04 -0.34540E-03 -0.44460E-03 1008 0.984E-02 0.656E-02
DAV: 3 -0.142846389941E+04 0.24976E-04 -0.11954E-04 1088 0.210E-02 0.374E-02
DAV: 4 -0.142846390002E+04 -0.60231E-06 -0.55313E-05 992 0.147E-02
186 F= -.14284639E+04 E0= -.14284789E+04 d E =-.106669E-02
curvature: -3.87 expect dE=-0.150E-01 dE for cont linesearch -0.495E-04
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.3797 next Energy= -1428.463926 (dE=-0.109E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846387079E+04 0.28627E-04 -0.22262E-02 896 0.247E-01 0.301E-02
DAV: 2 -0.142846390581E+04 -0.35024E-04 -0.46480E-04 992 0.318E-02 0.207E-02
DAV: 3 -0.142846390216E+04 0.36533E-05 -0.10943E-05 600 0.663E-03
187 F= -.14284639E+04 E0= -.14284789E+04 d E =-.106883E-02
curvature: -2.05 expect dE=-0.568E-02 dE for cont linesearch -0.339E-05
trial: gam= 0.61375 g(F)= 0.277E-02 g(S)= 0.000E+00 ort = 0.328E-03 (trialstep = 0.212E+00)
search vector abs. value= 0.277E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846417850E+04 -0.27269E-03 -0.12848E-01 896 0.595E-01 0.742E-02
DAV: 2 -0.142846439513E+04 -0.21663E-03 -0.27415E-03 1008 0.774E-02 0.496E-02
DAV: 3 -0.142846437775E+04 0.17379E-04 -0.69854E-05 1080 0.163E-02 0.289E-02
DAV: 4 -0.142846437624E+04 0.15105E-05 -0.32356E-05 856 0.114E-02
188 F= -.14284644E+04 E0= -.14284794E+04 d E =-.474083E-03
trial-energy change: -0.000474 1 .order -0.000452 -0.000628 -0.000277
step: 0.3785(harm= 0.3785) dis= 0.00191 next Energy= -1428.464464 (dE=-0.562E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846441157E+04 -0.33816E-04 -0.79972E-02 896 0.469E-01 0.610E-02
DAV: 2 -0.142846454526E+04 -0.13369E-03 -0.16846E-03 1008 0.607E-02 0.398E-02
DAV: 3 -0.142846453547E+04 0.97872E-05 -0.42451E-05 968 0.131E-02
189 F= -.14284645E+04 E0= -.14284795E+04 d E =-.633311E-03
curvature: -1.77 expect dE=-0.211E-02 dE for cont linesearch -0.829E-05
ZBRENT: extrapolating
opt : 0.4419 next Energy= -1428.464547 (dE=-0.645E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846453116E+04 0.14099E-04 -0.11189E-02 896 0.176E-01 0.263E-02
DAV: 2 -0.142846454618E+04 -0.15027E-04 -0.21068E-04 1032 0.218E-02 0.166E-02
DAV: 3 -0.142846454528E+04 0.90072E-06 -0.70618E-06 536 0.531E-03
190 F= -.14284645E+04 E0= -.14284796E+04 d E =-.643126E-03
curvature: -2.44 expect dE=-0.403E-02 dE for cont linesearch -0.216E-06
trial: gam= 0.68136 g(F)= 0.165E-02 g(S)= 0.000E+00 ort =-0.495E-04 (trialstep = 0.258E+00)
search vector abs. value= 0.145E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846469239E+04 -0.14621E-03 -0.97986E-02 896 0.519E-01 0.670E-02
DAV: 2 -0.142846485042E+04 -0.15802E-03 -0.20208E-03 1024 0.670E-02 0.442E-02
DAV: 3 -0.142846483854E+04 0.11883E-04 -0.52475E-05 1024 0.142E-02 0.257E-02
DAV: 4 -0.142846483813E+04 0.40851E-06 -0.25391E-05 744 0.103E-02
191 F= -.14284648E+04 E0= -.14284798E+04 d E =-.292845E-03
trial-energy change: -0.000293 1 .order -0.000279 -0.000416 -0.000143
step: 0.3919(harm= 0.3919) dis= 0.00140 next Energy= -1428.464862 (dE=-0.316E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846484941E+04 -0.10873E-04 -0.26803E-02 896 0.271E-01 0.360E-02
DAV: 2 -0.142846489435E+04 -0.44941E-04 -0.56440E-04 1032 0.355E-02 0.234E-02
DAV: 3 -0.142846489120E+04 0.31527E-05 -0.12672E-05 624 0.768E-03
192 F= -.14284649E+04 E0= -.14284799E+04 d E =-.345914E-03
curvature: -1.75 expect dE=-0.191E-02 dE for cont linesearch -0.397E-05
trial: gam= 0.46603 g(F)= 0.109E-02 g(S)= 0.000E+00 ort = 0.181E-03 (trialstep = 0.284E+00)
search vector abs. value= 0.440E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846507280E+04 -0.17845E-03 -0.37067E-02 896 0.321E-01 0.437E-02
DAV: 2 -0.142846513369E+04 -0.60895E-04 -0.79574E-04 1064 0.430E-02 0.286E-02
DAV: 3 -0.142846512786E+04 0.58322E-05 -0.24809E-05 776 0.990E-03
193 F= -.14284651E+04 E0= -.14284801E+04 d E =-.236665E-03
trial-energy change: -0.000237 1 .order -0.000240 -0.000334 -0.000146
step: 0.5070(harm= 0.5070) dis= 0.00102 next Energy= -1428.465189 (dE=-0.297E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846514772E+04 -0.14024E-04 -0.22537E-02 896 0.250E-01 0.357E-02
DAV: 2 -0.142846518277E+04 -0.35054E-04 -0.46721E-04 1064 0.329E-02 0.231E-02
DAV: 3 -0.142846517937E+04 0.34009E-05 -0.14664E-05 648 0.775E-03
194 F= -.14284652E+04 E0= -.14284801E+04 d E =-.288174E-03
curvature: -0.95 expect dE=-0.877E-03 dE for cont linesearch -0.569E-07
trial: gam= 0.97735 g(F)= 0.923E-03 g(S)= 0.000E+00 ort =-0.162E-04 (trialstep = 0.284E+00)
search vector abs. value= 0.509E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846528627E+04 -0.10350E-03 -0.43007E-02 896 0.344E-01 0.461E-02
DAV: 2 -0.142846535570E+04 -0.69433E-04 -0.89848E-04 1040 0.447E-02 0.302E-02
DAV: 3 -0.142846534915E+04 0.65549E-05 -0.22975E-05 768 0.999E-03
195 F= -.14284653E+04 E0= -.14284803E+04 d E =-.169776E-03
trial-energy change: -0.000170 1 .order -0.000172 -0.000258 -0.000086
step: 0.4277(harm= 0.4277) dis= 0.00097 next Energy= -1428.465373 (dE=-0.194E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846535270E+04 0.30066E-05 -0.10765E-02 896 0.172E-01 0.248E-02
DAV: 2 -0.142846536854E+04 -0.15846E-04 -0.21090E-04 1048 0.217E-02 0.158E-02
DAV: 3 -0.142846536721E+04 0.13308E-05 -0.56837E-06 552 0.499E-03
196 F= -.14284654E+04 E0= -.14284803E+04 d E =-.187840E-03
curvature: -1.20 expect dE=-0.889E-03 dE for cont linesearch -0.872E-07
trial: gam= 0.70439 g(F)= 0.741E-03 g(S)= 0.000E+00 ort =-0.192E-04 (trialstep = 0.313E+00)
search vector abs. value= 0.324E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.142846548064E+04 -0.11210E-03 -0.33205E-02 896 0.304E-01 0.390E-02
DAV: 2 -0.142846553442E+04 -0.53781E-04 -0.69001E-04 1048 0.393E-02 0.259E-02
DAV: 3 -0.142846552953E+04 0.48892E-05 -0.16104E-05 680 0.842E-03
197 F= -.14284655E+04 E0= -.14284805E+04 d E =-.162320E-03
trial-energy change: -0.000162 1 .order -0.000164 -0.000228 -0.000101
step: 0.5644(harm= 0.5644) dis= 0.00103 next Energy= -1428.465572 (dE=-0.205E-03)
reached required accuracy - stopping structural energy minimisation