Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-PCIE-16GB
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 SiO B H
POSCAR found : 4 types and 38 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 28 x 126 x 40...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
creating 32 CUFFT plans with grid size 28 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.743356131577E+03 0.74336E+03 -0.47474E+04 752 0.997E+02
DAV: 2 -0.962994332728E+02 -0.83966E+03 -0.80465E+03 932 0.227E+02
DAV: 3 -0.210415732843E+03 -0.11412E+03 -0.11278E+03 944 0.867E+01
DAV: 4 -0.214916623096E+03 -0.45009E+01 -0.44788E+01 936 0.185E+01
DAV: 5 -0.215064440616E+03 -0.14782E+00 -0.14766E+00 1000 0.320E+00 0.258E+01
DAV: 6 -0.203323676782E+03 0.11741E+02 -0.43379E+01 968 0.253E+01 0.155E+01
DAV: 7 -0.203406173293E+03 -0.82497E-01 -0.11097E+01 856 0.930E+00 0.706E+00
DAV: 8 -0.203047165488E+03 0.35901E+00 -0.19746E+00 1112 0.646E+00 0.293E+00
DAV: 9 -0.202996654198E+03 0.50511E-01 -0.66885E-01 848 0.251E+00 0.124E+00
DAV: 10 -0.202983457969E+03 0.13196E-01 -0.26867E-01 888 0.157E+00 0.561E-01
DAV: 11 -0.202980138085E+03 0.33199E-02 -0.24528E-02 912 0.693E-01 0.278E-01
DAV: 12 -0.202980284271E+03 -0.14619E-03 -0.22079E-02 936 0.458E-01 0.205E-01
DAV: 13 -0.202979281042E+03 0.10032E-02 -0.40234E-03 1112 0.234E-01 0.840E-02
DAV: 14 -0.202979554605E+03 -0.27356E-03 -0.64960E-03 840 0.220E-01 0.144E-01
DAV: 15 -0.202979466222E+03 0.88383E-04 -0.37483E-04 920 0.946E-02 0.117E-01
DAV: 16 -0.202979713025E+03 -0.24680E-03 -0.30217E-03 1072 0.222E-01 0.455E-02
DAV: 17 -0.202980104139E+03 -0.39111E-03 -0.75345E-04 864 0.809E-02 0.563E-02
DAV: 18 -0.202980542494E+03 -0.43835E-03 -0.12984E-04 856 0.355E-02 0.416E-02
DAV: 19 -0.202980940424E+03 -0.39793E-03 -0.46358E-04 1016 0.678E-02 0.204E-02
DAV: 20 -0.202981134010E+03 -0.19359E-03 -0.73289E-05 864 0.342E-02 0.135E-02
DAV: 21 -0.202981361890E+03 -0.22788E-03 -0.35675E-05 808 0.173E-02 0.740E-03
DAV: 22 -0.202981591771E+03 -0.22988E-03 -0.11125E-05 592 0.106E-02 0.368E-03
DAV: 23 -0.202981749932E+03 -0.15816E-03 -0.14273E-05 620 0.897E-03 0.234E-03
DAV: 24 -0.202981806700E+03 -0.56768E-04 -0.75504E-06 564 0.854E-03 0.330E-03
DAV: 25 -0.202981811986E+03 -0.52866E-05 -0.14687E-06 536 0.344E-03
1 F= -.20298181E+03 E0= -.20298779E+03 d E =-.202982E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.308E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.308E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.199298091527E+03 0.36837E+01 -0.33456E+02 736 0.615E+01 0.474E+00
DAV: 2 -0.201516384808E+03 -0.22183E+01 -0.25755E+01 872 0.116E+01 0.486E+00
DAV: 3 -0.201243781195E+03 0.27260E+00 -0.58360E-01 992 0.288E+00 0.351E+00
DAV: 4 -0.201089076315E+03 0.15470E+00 -0.14154E+00 848 0.420E+00 0.112E+00
DAV: 5 -0.201089090205E+03 -0.13890E-04 -0.16425E-01 824 0.145E+00 0.807E-01
DAV: 6 -0.201095500904E+03 -0.64107E-02 -0.15228E-01 944 0.135E+00 0.649E-01
DAV: 7 -0.201088208195E+03 0.72927E-02 -0.37124E-02 1008 0.848E-01 0.178E-01
DAV: 8 -0.201090620681E+03 -0.24125E-02 -0.30476E-02 800 0.508E-01 0.199E-01
DAV: 9 -0.201089853413E+03 0.76727E-03 -0.25700E-03 936 0.238E-01 0.731E-02
DAV: 10 -0.201090054329E+03 -0.20092E-03 -0.23062E-03 832 0.137E-01 0.218E-02
DAV: 11 -0.201090139303E+03 -0.84974E-04 -0.10029E-04 888 0.273E-02 0.204E-02
DAV: 12 -0.201090191452E+03 -0.52149E-04 -0.14468E-05 648 0.151E-02 0.117E-02
DAV: 13 -0.201090235382E+03 -0.43930E-04 -0.25275E-05 800 0.160E-02 0.222E-03
DAV: 14 -0.201090267522E+03 -0.32141E-04 -0.38554E-06 568 0.543E-03 0.201E-03
DAV: 15 -0.201090285954E+03 -0.18431E-04 -0.24685E-06 552 0.493E-03 0.354E-03
DAV: 16 -0.201090298400E+03 -0.12447E-04 -0.14579E-06 560 0.267E-03 0.339E-03
DAV: 17 -0.201090303073E+03 -0.46725E-05 -0.75894E-07 528 0.338E-03
2 F= -.20109030E+03 E0= -.20109746E+03 d E =0.189151E+01
trial-energy change: 1.891509 1 .order 3.453175 -3.078532 9.984882
step: 0.4090(harm= 0.2357) dis= 0.06462 next Energy= -203.718320 (dE=-0.737E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203338222436E+03 -0.22479E+01 -0.12085E+02 736 0.357E+01 0.407E+00
DAV: 2 -0.203668734150E+03 -0.33051E+00 -0.58943E+00 856 0.689E+00 0.205E+00
DAV: 3 -0.203639275993E+03 0.29458E-01 -0.60443E-01 888 0.238E+00 0.127E+00
DAV: 4 -0.203626363269E+03 0.12913E-01 -0.80830E-02 960 0.115E+00 0.643E-01
DAV: 5 -0.203627316904E+03 -0.95364E-03 -0.68247E-02 816 0.809E-01 0.445E-01
DAV: 6 -0.203623912533E+03 0.34044E-02 -0.16148E-02 1016 0.510E-01 0.267E-01
DAV: 7 -0.203623996209E+03 -0.83676E-04 -0.11475E-02 816 0.308E-01 0.868E-02
DAV: 8 -0.203624070906E+03 -0.74697E-04 -0.40891E-04 912 0.769E-02 0.486E-02
DAV: 9 -0.203624143213E+03 -0.72307E-04 -0.19153E-04 864 0.430E-02 0.360E-02
DAV: 10 -0.203624138399E+03 0.48145E-05 -0.21335E-05 624 0.252E-02
3 F= -.20362414E+03 E0= -.20363052E+03 d E =-.642326E+00
curvature: -0.11 expect dE=-0.160E+00 dE for cont linesearch -0.115E-02
trial: gam= 0.52209 g(F)= 0.143E+01 g(S)= 0.000E+00 ort =-0.178E+00 (trialstep = 0.882E+00)
search vector abs. value= 0.208E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203319851219E+03 0.30429E+00 -0.93657E+01 736 0.313E+01 0.329E+00
DAV: 2 -0.203686059303E+03 -0.36621E+00 -0.54981E+00 888 0.658E+00 0.200E+00
DAV: 3 -0.203652860251E+03 0.33199E-01 -0.29057E-01 896 0.158E+00 0.143E+00
DAV: 4 -0.203625065838E+03 0.27794E-01 -0.16999E-01 872 0.137E+00 0.569E-01
DAV: 5 -0.203621681162E+03 0.33847E-02 -0.23710E-02 928 0.591E-01 0.375E-01
DAV: 6 -0.203619839645E+03 0.18415E-02 -0.23449E-02 1008 0.548E-01 0.169E-01
DAV: 7 -0.203620272238E+03 -0.43259E-03 -0.77559E-03 848 0.247E-01 0.102E-01
DAV: 8 -0.203620110574E+03 0.16166E-03 -0.71002E-04 912 0.821E-02 0.445E-02
DAV: 9 -0.203620149023E+03 -0.38449E-04 -0.34389E-04 856 0.512E-02 0.263E-02
DAV: 10 -0.203620237465E+03 -0.88442E-04 -0.65088E-05 864 0.439E-02 0.143E-02
DAV: 11 -0.203620477476E+03 -0.24001E-03 -0.19189E-04 1088 0.517E-02 0.246E-02
DAV: 12 -0.203620655075E+03 -0.17760E-03 -0.68409E-05 840 0.265E-02 0.106E-02
DAV: 13 -0.203620785756E+03 -0.13068E-03 -0.80985E-05 904 0.253E-02 0.118E-02
DAV: 14 -0.203620866719E+03 -0.80963E-04 -0.70807E-06 648 0.138E-02 0.582E-03
DAV: 15 -0.203620934533E+03 -0.67814E-04 -0.19377E-05 736 0.128E-02 0.457E-03
DAV: 16 -0.203620979111E+03 -0.44578E-04 -0.23977E-06 576 0.733E-03 0.190E-03
DAV: 17 -0.203621024494E+03 -0.45382E-04 -0.52427E-06 592 0.610E-03 0.174E-03
DAV: 18 -0.203621038657E+03 -0.14163E-04 -0.96663E-07 560 0.316E-03 0.148E-03
DAV: 19 -0.203621047541E+03 -0.88838E-05 -0.61590E-07 552 0.226E-03
4 F= -.20362105E+03 E0= -.20362435E+03 d E =0.309086E-02
trial-energy change: 0.003091 1 .order 0.088973 -1.178360 1.356305
step: 0.4547(harm= 0.4100) dis= 0.08713 next Energy= -203.939739 (dE=-0.316E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.203867842489E+03 -0.24680E+00 -0.22571E+01 736 0.150E+01 0.169E+00
DAV: 2 -0.203950421249E+03 -0.82579E-01 -0.12581E+00 880 0.311E+00 0.996E-01
DAV: 3 -0.203938124690E+03 0.12297E-01 -0.53965E-02 928 0.769E-01 0.605E-01
DAV: 4 -0.203933192410E+03 0.49323E-02 -0.20716E-02 880 0.457E-01 0.201E-01
DAV: 5 -0.203933399332E+03 -0.20692E-03 -0.54384E-03 976 0.247E-01 0.957E-02
DAV: 6 -0.203933751481E+03 -0.35215E-03 -0.23153E-03 832 0.147E-01 0.644E-02
DAV: 7 -0.203933937995E+03 -0.18651E-03 -0.22350E-04 840 0.468E-02 0.379E-02
DAV: 8 -0.203934263010E+03 -0.32501E-03 -0.26632E-04 812 0.441E-02 0.206E-02
DAV: 9 -0.203934347818E+03 -0.84808E-04 -0.30717E-05 800 0.275E-02 0.135E-02
DAV: 10 -0.203934507773E+03 -0.15996E-03 -0.10867E-04 1000 0.366E-02 0.140E-02
DAV: 11 -0.203934667702E+03 -0.15993E-03 -0.59126E-05 848 0.224E-02 0.645E-03
DAV: 12 -0.203934745644E+03 -0.77942E-04 -0.18210E-05 736 0.115E-02 0.492E-03
DAV: 13 -0.203934788920E+03 -0.43276E-04 -0.99475E-06 656 0.952E-03 0.335E-03
DAV: 14 -0.203934809513E+03 -0.20593E-04 -0.22757E-06 576 0.438E-03 0.232E-03
DAV: 15 -0.203934833102E+03 -0.23589E-04 -0.39960E-06 600 0.577E-03 0.160E-03
DAV: 16 -0.203934840945E+03 -0.78428E-05 -0.15687E-06 560 0.423E-03
5 F= -.20393484E+03 E0= -.20393853E+03 d E =-.310703E+00
curvature: -0.32 expect dE=-0.183E+00 dE for cont linesearch -0.648E-07
trial: gam= 0.41076 g(F)= 0.578E+00 g(S)= 0.000E+00 ort = 0.653E-03 (trialstep = 0.796E+00)
search vector abs. value= 0.930E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204164693970E+03 -0.22986E+00 -0.40385E+01 736 0.202E+01 0.157E+00
DAV: 2 -0.204290892068E+03 -0.12620E+00 -0.14690E+00 872 0.309E+00 0.861E-01
DAV: 3 -0.204283326495E+03 0.75656E-02 -0.34295E-02 952 0.547E-01 0.534E-01
DAV: 4 -0.204280845248E+03 0.24812E-02 -0.19692E-02 912 0.531E-01 0.109E-01
DAV: 5 -0.204281904861E+03 -0.10596E-02 -0.96916E-03 848 0.262E-01 0.117E-01
DAV: 6 -0.204281836392E+03 0.68469E-04 -0.68837E-04 1032 0.863E-02 0.744E-02
DAV: 7 -0.204281862570E+03 -0.26178E-04 -0.17757E-04 808 0.444E-02 0.407E-02
DAV: 8 -0.204281927825E+03 -0.65255E-04 -0.11157E-04 836 0.341E-02 0.121E-02
DAV: 9 -0.204281963563E+03 -0.35738E-04 -0.56611E-05 784 0.275E-02 0.878E-03
DAV: 10 -0.204281981846E+03 -0.18283E-04 -0.19460E-05 664 0.141E-02 0.697E-03
DAV: 11 -0.204281997588E+03 -0.15743E-04 -0.10785E-05 616 0.129E-02 0.425E-03
DAV: 12 -0.204282042489E+03 -0.44900E-04 -0.11468E-05 608 0.821E-03 0.495E-03
DAV: 13 -0.204282054071E+03 -0.11582E-04 -0.19795E-06 544 0.596E-03 0.306E-03
DAV: 14 -0.204282071103E+03 -0.17033E-04 -0.91019E-06 608 0.115E-02 0.377E-03
DAV: 15 -0.204282074899E+03 -0.37956E-05 -0.20809E-06 528 0.437E-03
6 F= -.20428207E+03 E0= -.20428513E+03 d E =-.347234E+00
trial-energy change: -0.347234 1 .order -0.350495 -0.460490 -0.240501
step: 1.9019(harm= 1.6670) dis= 0.14863 next Energy= -204.440274 (dE=-0.505E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204219138097E+03 0.62933E-01 -0.77471E+01 744 0.278E+01 0.220E+00
DAV: 2 -0.204453672317E+03 -0.23453E+00 -0.27443E+00 880 0.424E+00 0.118E+00
DAV: 3 -0.204440816137E+03 0.12856E-01 -0.64059E-02 952 0.776E-01 0.748E-01
DAV: 4 -0.204436937427E+03 0.38787E-02 -0.46764E-02 920 0.828E-01 0.209E-01
DAV: 5 -0.204438344677E+03 -0.14072E-02 -0.17056E-02 824 0.357E-01 0.203E-01
DAV: 6 -0.204438005616E+03 0.33906E-03 -0.36704E-03 952 0.194E-01 0.858E-02
DAV: 7 -0.204438086469E+03 -0.80853E-04 -0.40956E-04 824 0.645E-02 0.444E-02
DAV: 8 -0.204438201623E+03 -0.11515E-03 -0.18577E-04 924 0.440E-02 0.122E-02
DAV: 9 -0.204438242400E+03 -0.40777E-04 -0.41624E-05 816 0.198E-02 0.109E-02
DAV: 10 -0.204438295208E+03 -0.52808E-04 -0.42656E-05 752 0.211E-02 0.890E-03
DAV: 11 -0.204438320448E+03 -0.25240E-04 -0.46269E-06 528 0.795E-03 0.825E-03
DAV: 12 -0.204438367082E+03 -0.46634E-04 -0.15372E-05 688 0.169E-02 0.366E-03
DAV: 13 -0.204438382133E+03 -0.15051E-04 -0.80726E-06 552 0.851E-03 0.283E-03
DAV: 14 -0.204438396700E+03 -0.14567E-04 -0.32275E-06 552 0.525E-03 0.191E-03
DAV: 15 -0.204438409738E+03 -0.13038E-04 -0.17186E-06 576 0.293E-03 0.153E-03
DAV: 16 -0.204438417990E+03 -0.82514E-05 -0.11144E-06 544 0.231E-03
7 F= -.20443842E+03 E0= -.20444137E+03 d E =-.503577E+00
curvature: -1.24 expect dE=-0.588E+00 dE for cont linesearch -0.550E-04
trial: gam= 1.08185 g(F)= 0.473E+00 g(S)= 0.000E+00 ort =-0.642E-02 (trialstep = 0.611E+00)
search vector abs. value= 0.155E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204506991015E+03 -0.68581E-01 -0.42246E+01 736 0.205E+01 0.160E+00
DAV: 2 -0.204631295853E+03 -0.12430E+00 -0.15296E+00 872 0.332E+00 0.104E+00
DAV: 3 -0.204621352561E+03 0.99433E-02 -0.31888E-02 928 0.597E-01 0.705E-01
DAV: 4 -0.204620393601E+03 0.95896E-03 -0.93270E-02 864 0.986E-01 0.404E-01
DAV: 5 -0.204618133173E+03 0.22604E-02 -0.10574E-02 864 0.363E-01 0.303E-01
DAV: 6 -0.204617057886E+03 0.10753E-02 -0.12881E-02 976 0.377E-01 0.609E-02
DAV: 7 -0.204617218427E+03 -0.16054E-03 -0.18395E-03 840 0.121E-01 0.428E-02
DAV: 8 -0.204617221855E+03 -0.34275E-05 -0.11733E-04 984 0.415E-02 0.274E-02
DAV: 9 -0.204617248799E+03 -0.26945E-04 -0.84226E-05 816 0.290E-02 0.150E-02
DAV: 10 -0.204617289373E+03 -0.40574E-04 -0.49792E-05 808 0.232E-02 0.783E-03
DAV: 11 -0.204617321602E+03 -0.32229E-04 -0.81513E-06 536 0.110E-02 0.610E-03
DAV: 12 -0.204617385472E+03 -0.63870E-04 -0.84031E-06 620 0.117E-02 0.277E-03
DAV: 13 -0.204617438169E+03 -0.52697E-04 -0.91654E-06 600 0.947E-03 0.242E-03
DAV: 14 -0.204617474541E+03 -0.36372E-04 -0.23394E-06 576 0.525E-03 0.130E-03
DAV: 15 -0.204617491651E+03 -0.17109E-04 -0.18460E-06 560 0.331E-03 0.203E-03
DAV: 16 -0.204617500035E+03 -0.83843E-05 -0.55449E-07 520 0.330E-03
8 F= -.20461750E+03 E0= -.20462024E+03 d E =-.179082E+00
trial-energy change: -0.179082 1 .order -0.174399 -0.285004 -0.063795
step: 0.7636(harm= 0.7877) dis= 0.11218 next Energy= -204.625512 (dE=-0.187E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204619336035E+03 -0.18444E-02 -0.26494E+00 736 0.507E+00 0.400E-01
DAV: 2 -0.204626317404E+03 -0.69814E-02 -0.87531E-02 872 0.804E-01 0.251E-01
DAV: 3 -0.204625745808E+03 0.57160E-03 -0.17693E-03 944 0.136E-01 0.164E-01
DAV: 4 -0.204625652168E+03 0.93640E-04 -0.33165E-03 864 0.184E-01 0.685E-02
DAV: 5 -0.204625593843E+03 0.58325E-04 -0.45873E-04 856 0.730E-02 0.489E-02
DAV: 6 -0.204625581775E+03 0.12068E-04 -0.54679E-04 992 0.818E-02 0.178E-02
DAV: 7 -0.204625584918E+03 -0.31433E-05 -0.72353E-05 792 0.256E-02
9 F= -.20462558E+03 E0= -.20462821E+03 d E =-.187167E+00
curvature: -1.28 expect dE=-0.319E+00 dE for cont linesearch -0.698E-06
trial: gam= 0.58244 g(F)= 0.249E+00 g(S)= 0.000E+00 ort = 0.918E-03 (trialstep = 0.642E+00)
search vector abs. value= 0.775E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204677691289E+03 -0.52110E-01 -0.25889E+01 736 0.159E+01 0.115E+00
DAV: 2 -0.204755511931E+03 -0.77821E-01 -0.87459E-01 868 0.244E+00 0.662E-01
DAV: 3 -0.204752038499E+03 0.34734E-02 -0.17137E-02 960 0.415E-01 0.442E-01
DAV: 4 -0.204751094181E+03 0.94432E-03 -0.17131E-02 912 0.499E-01 0.129E-01
DAV: 5 -0.204751520329E+03 -0.42615E-03 -0.58371E-03 840 0.213E-01 0.126E-01
DAV: 6 -0.204751361494E+03 0.15884E-03 -0.19752E-03 984 0.161E-01 0.445E-02
DAV: 7 -0.204751392591E+03 -0.31097E-04 -0.33575E-04 856 0.540E-02 0.285E-02
DAV: 8 -0.204751409634E+03 -0.17043E-04 -0.70707E-05 848 0.283E-02 0.777E-03
DAV: 9 -0.204751422143E+03 -0.12509E-04 -0.30125E-05 704 0.178E-02 0.585E-03
DAV: 10 -0.204751428639E+03 -0.64955E-05 -0.27621E-06 488 0.741E-03
10 F= -.20475143E+03 E0= -.20475443E+03 d E =-.125844E+00
trial-energy change: -0.125844 1 .order -0.125669 -0.160152 -0.091187
step: 1.4904(harm= 1.4904) dis= 0.10736 next Energy= -204.811538 (dE=-0.186E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204681590396E+03 0.69832E-01 -0.45240E+01 736 0.207E+01 0.153E+00
DAV: 2 -0.204820764838E+03 -0.13917E+00 -0.15678E+00 860 0.320E+00 0.878E-01
DAV: 3 -0.204814476115E+03 0.62887E-02 -0.30728E-02 928 0.565E-01 0.592E-01
DAV: 4 -0.204812669761E+03 0.18064E-02 -0.35498E-02 912 0.714E-01 0.200E-01
DAV: 5 -0.204813276932E+03 -0.60717E-03 -0.10753E-02 824 0.288E-01 0.191E-01
DAV: 6 -0.204812873788E+03 0.40314E-03 -0.45814E-03 984 0.240E-01 0.578E-02
DAV: 7 -0.204812940733E+03 -0.66944E-04 -0.72179E-04 840 0.788E-02 0.367E-02
DAV: 8 -0.204812983138E+03 -0.42405E-04 -0.14581E-04 900 0.393E-02 0.112E-02
DAV: 9 -0.204813004655E+03 -0.21517E-04 -0.46817E-05 784 0.232E-02 0.968E-03
DAV: 10 -0.204813018006E+03 -0.13351E-04 -0.75593E-06 596 0.130E-02 0.381E-03
DAV: 11 -0.204813033583E+03 -0.15577E-04 -0.14082E-05 668 0.115E-02 0.495E-03
DAV: 12 -0.204813040416E+03 -0.68339E-05 -0.13902E-06 516 0.515E-03
11 F= -.20481304E+03 E0= -.20481601E+03 d E =-.187455E+00
curvature: -2.31 expect dE=-0.881E+00 dE for cont linesearch -0.457E-04
trial: gam= 1.63862 g(F)= 0.381E+00 g(S)= 0.000E+00 ort = 0.391E-02 (trialstep = 0.254E+00)
search vector abs. value= 0.247E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204844488750E+03 -0.31455E-01 -0.11891E+01 736 0.110E+01 0.860E-01
DAV: 2 -0.204874719351E+03 -0.30231E-01 -0.37389E-01 864 0.170E+00 0.459E-01
DAV: 3 -0.204874105095E+03 0.61426E-03 -0.17064E-02 904 0.403E-01 0.302E-01
DAV: 4 -0.204873633186E+03 0.47191E-03 -0.27226E-03 944 0.205E-01 0.137E-01
DAV: 5 -0.204873807690E+03 -0.17450E-03 -0.17667E-03 864 0.130E-01 0.670E-02
DAV: 6 -0.204873777979E+03 0.29711E-04 -0.67242E-04 888 0.876E-02 0.369E-02
DAV: 7 -0.204873794753E+03 -0.16774E-04 -0.16374E-04 844 0.369E-02 0.208E-02
DAV: 8 -0.204873801635E+03 -0.68827E-05 -0.15722E-05 624 0.138E-02
12 F= -.20487380E+03 E0= -.20487677E+03 d E =-.607612E-01
trial-energy change: -0.060761 1 .order -0.060931 -0.098362 -0.023501
step: 0.3354(harm= 0.3340) dis= 0.04509 next Energy= -204.877552 (dE=-0.645E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204874549269E+03 -0.75452E-03 -0.12162E+00 744 0.351E+00 0.270E-01
DAV: 2 -0.204877666280E+03 -0.31170E-02 -0.37715E-02 856 0.538E-01 0.147E-01
DAV: 3 -0.204877589195E+03 0.77085E-04 -0.16113E-03 928 0.129E-01 0.938E-02
DAV: 4 -0.204877559326E+03 0.29869E-04 -0.23167E-04 920 0.585E-02 0.418E-02
DAV: 5 -0.204877583474E+03 -0.24148E-04 -0.16107E-04 848 0.390E-02 0.177E-02
DAV: 6 -0.204877587536E+03 -0.40619E-05 -0.55316E-05 792 0.251E-02
13 F= -.20487759E+03 E0= -.20488056E+03 d E =-.645471E-01
curvature: -1.07 expect dE=-0.189E+00 dE for cont linesearch -0.130E-05
trial: gam= 0.42223 g(F)= 0.177E+00 g(S)= 0.000E+00 ort = 0.174E-02 (trialstep = 0.270E+00)
search vector abs. value= 0.620E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204909641399E+03 -0.32058E-01 -0.43322E+00 736 0.654E+00 0.489E-01
DAV: 2 -0.204921606924E+03 -0.11966E-01 -0.13319E-01 856 0.101E+00 0.252E-01
DAV: 3 -0.204921074555E+03 0.53237E-03 -0.24232E-03 968 0.168E-01 0.162E-01
DAV: 4 -0.204920933774E+03 0.14078E-03 -0.15543E-03 864 0.139E-01 0.369E-02
DAV: 5 -0.204920999364E+03 -0.65590E-04 -0.58820E-04 880 0.719E-02 0.279E-02
DAV: 6 -0.204921009930E+03 -0.10567E-04 -0.65555E-05 816 0.269E-02 0.164E-02
DAV: 7 -0.204921014337E+03 -0.44068E-05 -0.76886E-06 516 0.103E-02
14 F= -.20492101E+03 E0= -.20492402E+03 d E =-.434268E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.043427 1 .order -0.043452 -0.048092 -0.038813
step: 1.0818(harm= 1.4016) dis= 0.08184 next Energy= -205.002209 (dE=-0.125E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204887366502E+03 0.33643E-01 -0.39045E+01 736 0.196E+01 0.150E+00
DAV: 2 -0.205003127260E+03 -0.11576E+00 -0.12939E+00 856 0.305E+00 0.791E-01
DAV: 3 -0.204997836242E+03 0.52910E-02 -0.23510E-02 912 0.528E-01 0.523E-01
DAV: 4 -0.204995939339E+03 0.18969E-02 -0.26925E-02 864 0.561E-01 0.177E-01
DAV: 5 -0.204996016058E+03 -0.76719E-04 -0.58890E-03 880 0.244E-01 0.128E-01
DAV: 6 -0.204996044024E+03 -0.27966E-04 -0.25402E-03 888 0.163E-01 0.487E-02
DAV: 7 -0.204996053971E+03 -0.99472E-05 -0.26192E-04 828 0.508E-02 0.301E-02
DAV: 8 -0.204996085365E+03 -0.31395E-04 -0.84743E-05 860 0.261E-02 0.158E-02
DAV: 9 -0.204996106695E+03 -0.21329E-04 -0.15339E-05 628 0.174E-02 0.543E-03
DAV: 10 -0.204996138804E+03 -0.32109E-04 -0.19308E-05 684 0.161E-02 0.610E-03
DAV: 11 -0.204996161810E+03 -0.23006E-04 -0.34522E-06 532 0.694E-03 0.430E-03
DAV: 12 -0.204996182927E+03 -0.21117E-04 -0.36434E-06 548 0.540E-03 0.173E-03
DAV: 13 -0.204996197283E+03 -0.14356E-04 -0.17686E-06 548 0.371E-03 0.124E-03
DAV: 14 -0.204996207788E+03 -0.10505E-04 -0.59643E-07 520 0.187E-03 0.115E-03
DAV: 15 -0.204996218322E+03 -0.10534E-04 -0.75620E-07 556 0.217E-03 0.621E-04
DAV: 16 -0.204996221672E+03 -0.33493E-05 -0.42193E-07 504 0.189E-03
15 F= -.20499622E+03 E0= -.20499910E+03 d E =-.118634E+00
curvature: -2.25 expect dE=-0.410E+00 dE for cont linesearch -0.609E-02
ZBRENT: extrapolating
opt : 1.4061 next Energy= -205.002868 (dE=-0.125E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.204986611675E+03 0.96066E-02 -0.62691E+00 736 0.776E+00 0.591E-01
DAV: 2 -0.205003600284E+03 -0.16989E-01 -0.18913E-01 836 0.118E+00 0.299E-01
DAV: 3 -0.205002898896E+03 0.70139E-03 -0.35869E-03 952 0.202E-01 0.193E-01
DAV: 4 -0.205002608226E+03 0.29067E-03 -0.22229E-03 880 0.165E-01 0.485E-02
DAV: 5 -0.205002692479E+03 -0.84253E-04 -0.80645E-04 864 0.844E-02 0.348E-02
DAV: 6 -0.205002703575E+03 -0.11096E-04 -0.11861E-04 912 0.358E-02 0.201E-02
DAV: 7 -0.205002705241E+03 -0.16657E-05 -0.12873E-05 560 0.132E-02
16 F= -.20500271E+03 E0= -.20500533E+03 d E =-.125118E+00
curvature: -2.45 expect dE=-0.687E+00 dE for cont linesearch -0.608E-05
trial: gam= 1.32424 g(F)= 0.280E+00 g(S)= 0.000E+00 ort =-0.124E-02 (trialstep = 0.226E+00)
search vector abs. value= 0.136E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205031170160E+03 -0.28467E-01 -0.74219E+00 736 0.837E+00 0.609E-01
DAV: 2 -0.205053232240E+03 -0.22062E-01 -0.24900E-01 828 0.137E+00 0.349E-01
DAV: 3 -0.205052335714E+03 0.89653E-03 -0.59549E-03 944 0.267E-01 0.234E-01
DAV: 4 -0.205051914260E+03 0.42145E-03 -0.27874E-03 896 0.204E-01 0.776E-02
DAV: 5 -0.205052052335E+03 -0.13808E-03 -0.11230E-03 880 0.102E-01 0.491E-02
DAV: 6 -0.205052067057E+03 -0.14722E-04 -0.41368E-04 944 0.772E-02 0.257E-02
DAV: 7 -0.205052085391E+03 -0.18334E-04 -0.79561E-05 824 0.275E-02 0.176E-02
DAV: 8 -0.205052098328E+03 -0.12937E-04 -0.15429E-05 644 0.130E-02 0.811E-03
DAV: 9 -0.205052120394E+03 -0.22065E-04 -0.76493E-06 564 0.979E-03 0.257E-03
DAV: 10 -0.205052130137E+03 -0.97431E-05 -0.26449E-06 516 0.514E-03
17 F= -.20505213E+03 E0= -.20505455E+03 d E =-.494249E-01
trial-energy change: -0.049425 1 .order -0.049442 -0.062979 -0.035905
step: 0.5260(harm= 0.5260) dis= 0.06106 next Energy= -205.075955 (dE=-0.733E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205040105905E+03 0.12014E-01 -0.13056E+01 736 0.110E+01 0.799E-01
DAV: 2 -0.205078464985E+03 -0.38359E-01 -0.43394E-01 828 0.180E+00 0.460E-01
DAV: 3 -0.205076849365E+03 0.16156E-02 -0.10773E-02 936 0.361E-01 0.310E-01
DAV: 4 -0.205076132121E+03 0.71724E-03 -0.50961E-03 896 0.277E-01 0.110E-01
DAV: 5 -0.205076358820E+03 -0.22670E-03 -0.18859E-03 872 0.134E-01 0.674E-02
DAV: 6 -0.205076378408E+03 -0.19588E-04 -0.77376E-04 932 0.107E-01 0.345E-02
DAV: 7 -0.205076415032E+03 -0.36624E-04 -0.16763E-04 820 0.390E-02 0.240E-02
DAV: 8 -0.205076434304E+03 -0.19271E-04 -0.26725E-05 684 0.177E-02 0.117E-02
DAV: 9 -0.205076470088E+03 -0.35784E-04 -0.23795E-05 752 0.168E-02 0.623E-03
DAV: 10 -0.205076481629E+03 -0.11541E-04 -0.34150E-06 508 0.783E-03 0.371E-03
DAV: 11 -0.205076494010E+03 -0.12380E-04 -0.61907E-06 564 0.869E-03 0.280E-03
DAV: 12 -0.205076497365E+03 -0.33555E-05 -0.84746E-07 504 0.363E-03
18 F= -.20507650E+03 E0= -.20507866E+03 d E =-.737921E-01
curvature: -1.29 expect dE=-0.347E+00 dE for cont linesearch -0.258E-04
trial: gam= 0.98598 g(F)= 0.269E+00 g(S)= 0.000E+00 ort = 0.523E-02 (trialstep = 0.243E+00)
search vector abs. value= 0.161E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205107049221E+03 -0.30555E-01 -0.10016E+01 736 0.940E+00 0.637E-01
DAV: 2 -0.205133375482E+03 -0.26326E-01 -0.29559E-01 832 0.141E+00 0.392E-01
DAV: 3 -0.205132145206E+03 0.12303E-02 -0.57776E-03 920 0.269E-01 0.262E-01
DAV: 4 -0.205131783983E+03 0.36122E-03 -0.49127E-03 864 0.252E-01 0.858E-02
DAV: 5 -0.205131860782E+03 -0.76799E-04 -0.11754E-03 864 0.104E-01 0.522E-02
DAV: 6 -0.205131910198E+03 -0.49416E-04 -0.59943E-04 880 0.850E-02 0.278E-02
DAV: 7 -0.205131911554E+03 -0.13557E-05 -0.79865E-05 800 0.322E-02
19 F= -.20513191E+03 E0= -.20513383E+03 d E =-.554142E-01
trial-energy change: -0.055414 1 .order -0.055357 -0.066676 -0.044039
step: 0.7159(harm= 0.7159) dis= 0.09725 next Energy= -205.174692 (dE=-0.982E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205068787522E+03 0.63123E-01 -0.38000E+01 736 0.181E+01 0.130E+00
DAV: 2 -0.205177039585E+03 -0.10825E+00 -0.12297E+00 832 0.277E+00 0.776E-01
DAV: 3 -0.205172591383E+03 0.44482E-02 -0.24800E-02 912 0.542E-01 0.529E-01
DAV: 4 -0.205171020137E+03 0.15712E-02 -0.24562E-02 872 0.552E-01 0.197E-01
DAV: 5 -0.205171212559E+03 -0.19242E-03 -0.53535E-03 840 0.211E-01 0.139E-01
DAV: 6 -0.205171201011E+03 0.11548E-04 -0.31334E-03 960 0.191E-01 0.514E-02
DAV: 7 -0.205171251957E+03 -0.50947E-04 -0.47497E-04 832 0.659E-02 0.296E-02
DAV: 8 -0.205171318701E+03 -0.66744E-04 -0.17511E-04 888 0.398E-02 0.219E-02
DAV: 9 -0.205171363101E+03 -0.44400E-04 -0.20831E-05 692 0.207E-02 0.846E-03
DAV: 10 -0.205171397713E+03 -0.34612E-04 -0.28506E-05 780 0.185E-02 0.460E-03
DAV: 11 -0.205171412116E+03 -0.14403E-04 -0.40056E-06 504 0.680E-03 0.350E-03
DAV: 12 -0.205171442715E+03 -0.30599E-04 -0.33338E-06 544 0.513E-03 0.143E-03
DAV: 13 -0.205171460645E+03 -0.17930E-04 -0.22895E-06 560 0.352E-03 0.115E-03
DAV: 14 -0.205171467596E+03 -0.69515E-05 -0.46023E-07 524 0.204E-03
20 F= -.20517147E+03 E0= -.20517308E+03 d E =-.949702E-01
curvature: -2.09 expect dE=-0.654E+00 dE for cont linesearch -0.674E-03
trial: gam= 1.22805 g(F)= 0.312E+00 g(S)= 0.000E+00 ort =-0.227E-01 (trialstep = 0.202E+00)
search vector abs. value= 0.268E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205186647296E+03 -0.15187E-01 -0.12683E+01 736 0.103E+01 0.732E-01
DAV: 2 -0.205219840493E+03 -0.33193E-01 -0.37013E-01 828 0.154E+00 0.406E-01
DAV: 3 -0.205218594243E+03 0.12463E-02 -0.62619E-03 928 0.261E-01 0.273E-01
DAV: 4 -0.205218070628E+03 0.52361E-03 -0.53724E-03 872 0.269E-01 0.807E-02
DAV: 5 -0.205218220108E+03 -0.14948E-03 -0.17440E-03 824 0.121E-01 0.669E-02
DAV: 6 -0.205218207306E+03 0.12801E-04 -0.48588E-04 920 0.832E-02 0.294E-02
DAV: 7 -0.205218230876E+03 -0.23569E-04 -0.88536E-05 820 0.297E-02 0.162E-02
DAV: 8 -0.205218252858E+03 -0.21982E-04 -0.14315E-05 644 0.128E-02 0.626E-03
DAV: 9 -0.205218271190E+03 -0.18332E-04 -0.59811E-06 536 0.864E-03 0.291E-03
DAV: 10 -0.205218282867E+03 -0.11677E-04 -0.25895E-06 516 0.608E-03 0.166E-03
DAV: 11 -0.205218292969E+03 -0.10102E-04 -0.22146E-06 536 0.487E-03 0.214E-03
DAV: 12 -0.205218296946E+03 -0.39768E-05 -0.59561E-07 496 0.354E-03
21 F= -.20521830E+03 E0= -.20521983E+03 d E =-.468293E-01
trial-energy change: -0.046829 1 .order -0.046786 -0.057564 -0.036009
step: 0.5406(harm= 0.5406) dis= 0.09558 next Energy= -205.248332 (dE=-0.769E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205152651436E+03 0.65642E-01 -0.35360E+01 736 0.170E+01 0.126E+00
DAV: 2 -0.205251614653E+03 -0.98963E-01 -0.11122E+00 832 0.258E+00 0.695E-01
DAV: 3 -0.205247786618E+03 0.38280E-02 -0.18873E-02 912 0.452E-01 0.473E-01
DAV: 4 -0.205246363123E+03 0.14235E-02 -0.20694E-02 864 0.510E-01 0.168E-01
DAV: 5 -0.205246625751E+03 -0.26263E-03 -0.55721E-03 824 0.215E-01 0.138E-01
DAV: 6 -0.205246486813E+03 0.13894E-03 -0.18617E-03 912 0.153E-01 0.497E-02
DAV: 7 -0.205246556523E+03 -0.69710E-04 -0.33547E-04 844 0.554E-02 0.255E-02
DAV: 8 -0.205246614027E+03 -0.57505E-04 -0.46767E-05 772 0.223E-02 0.105E-02
DAV: 9 -0.205246656564E+03 -0.42536E-04 -0.13206E-05 660 0.129E-02 0.525E-03
DAV: 10 -0.205246691529E+03 -0.34966E-04 -0.57368E-06 584 0.894E-03 0.232E-03
DAV: 11 -0.205246719220E+03 -0.27690E-04 -0.54607E-06 560 0.712E-03 0.313E-03
DAV: 12 -0.205246729727E+03 -0.10507E-04 -0.14065E-06 504 0.567E-03 0.137E-03
DAV: 13 -0.205246747196E+03 -0.17469E-04 -0.35239E-06 532 0.529E-03 0.263E-03
DAV: 14 -0.205246757027E+03 -0.98314E-05 -0.15357E-06 560 0.409E-03
22 F= -.20524676E+03 E0= -.20524824E+03 d E =-.752894E-01
curvature: -2.54 expect dE=-0.717E+00 dE for cont linesearch -0.232E-03
trial: gam= 0.41058 g(F)= 0.282E+00 g(S)= 0.000E+00 ort =-0.156E-01 (trialstep = 0.270E+00)
search vector abs. value= 0.720E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205283783696E+03 -0.37036E-01 -0.65632E+00 736 0.756E+00 0.541E-01
DAV: 2 -0.205303627564E+03 -0.19844E-01 -0.21804E-01 828 0.121E+00 0.357E-01
DAV: 3 -0.205302166876E+03 0.14607E-02 -0.52485E-03 1016 0.273E-01 0.219E-01
DAV: 4 -0.205301809003E+03 0.35787E-03 -0.27894E-03 880 0.173E-01 0.765E-02
DAV: 5 -0.205301856335E+03 -0.47332E-04 -0.70167E-04 944 0.984E-02 0.253E-02
DAV: 6 -0.205301892446E+03 -0.36111E-04 -0.15256E-04 848 0.365E-02 0.198E-02
DAV: 7 -0.205301902459E+03 -0.10012E-04 -0.24960E-05 628 0.203E-02 0.149E-02
DAV: 8 -0.205301922602E+03 -0.20143E-04 -0.13526E-05 600 0.118E-02 0.687E-03
DAV: 9 -0.205301931422E+03 -0.88198E-05 -0.42308E-06 508 0.904E-03
23 F= -.20530193E+03 E0= -.20530338E+03 d E =-.551744E-01
trial-energy change: -0.055174 1 .order -0.055104 -0.074388 -0.035820
step: 0.5209(harm= 0.5209) dis= 0.03692 next Energy= -205.318495 (dE=-0.717E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205302973914E+03 -0.10513E-02 -0.56555E+00 736 0.698E+00 0.499E-01
DAV: 2 -0.205319808708E+03 -0.16835E-01 -0.18528E-01 828 0.111E+00 0.333E-01
DAV: 3 -0.205318522531E+03 0.12862E-02 -0.45612E-03 1016 0.256E-01 0.205E-01
DAV: 4 -0.205318185001E+03 0.33753E-03 -0.23692E-03 880 0.160E-01 0.721E-02
DAV: 5 -0.205318229401E+03 -0.44401E-04 -0.59685E-04 928 0.898E-02 0.233E-02
DAV: 6 -0.205318265037E+03 -0.35636E-04 -0.13211E-04 824 0.340E-02 0.185E-02
DAV: 7 -0.205318275104E+03 -0.10067E-04 -0.19369E-05 616 0.184E-02 0.139E-02
DAV: 8 -0.205318297963E+03 -0.22859E-04 -0.13472E-05 560 0.116E-02 0.652E-03
DAV: 9 -0.205318307131E+03 -0.91683E-05 -0.35697E-06 520 0.856E-03
24 F= -.20531831E+03 E0= -.20531972E+03 d E =-.715501E-01
curvature: -0.68 expect dE=-0.143E+00 dE for cont linesearch -0.441E-05
trial: gam= 0.81202 g(F)= 0.211E+00 g(S)= 0.000E+00 ort =-0.216E-02 (trialstep = 0.320E+00)
search vector abs. value= 0.682E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205337148841E+03 -0.18851E-01 -0.87343E+00 736 0.912E+00 0.813E-01
DAV: 2 -0.205364239462E+03 -0.27091E-01 -0.31222E-01 824 0.154E+00 0.384E-01
DAV: 3 -0.205362554636E+03 0.16848E-02 -0.67930E-03 920 0.275E-01 0.258E-01
DAV: 4 -0.205361828687E+03 0.72595E-03 -0.90480E-03 880 0.320E-01 0.108E-01
DAV: 5 -0.205361784208E+03 0.44479E-04 -0.18282E-03 840 0.144E-01 0.867E-02
DAV: 6 -0.205361729078E+03 0.55130E-04 -0.11420E-03 960 0.116E-01 0.305E-02
DAV: 7 -0.205361741581E+03 -0.12503E-04 -0.13749E-04 852 0.357E-02 0.202E-02
DAV: 8 -0.205361752032E+03 -0.10451E-04 -0.22835E-05 676 0.169E-02 0.787E-03
DAV: 9 -0.205361762123E+03 -0.10091E-04 -0.74775E-06 540 0.889E-03 0.374E-03
DAV: 10 -0.205361773497E+03 -0.11374E-04 -0.42172E-06 516 0.727E-03 0.229E-03
DAV: 11 -0.205361782042E+03 -0.85449E-05 -0.11464E-06 500 0.407E-03
25 F= -.20536178E+03 E0= -.20536310E+03 d E =-.434749E-01
trial-energy change: -0.043475 1 .order -0.043060 -0.066876 -0.019244
step: 0.4409(harm= 0.4496) dis= 0.04043 next Energy= -205.365430 (dE=-0.471E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205361877515E+03 -0.10402E-03 -0.12434E+00 736 0.344E+00 0.310E-01
DAV: 2 -0.205365728862E+03 -0.38513E-02 -0.44181E-02 832 0.576E-01 0.145E-01
DAV: 3 -0.205365488636E+03 0.24023E-03 -0.96701E-04 912 0.103E-01 0.953E-02
DAV: 4 -0.205365376566E+03 0.11207E-03 -0.10244E-03 880 0.108E-01 0.347E-02
DAV: 5 -0.205365379154E+03 -0.25873E-05 -0.23814E-04 832 0.509E-02 0.276E-02
DAV: 6 -0.205365378089E+03 0.10647E-05 -0.13543E-04 920 0.399E-02 0.115E-02
DAV: 7 -0.205365380444E+03 -0.23553E-05 -0.15258E-05 588 0.125E-02
26 F= -.20536538E+03 E0= -.20536667E+03 d E =-.470733E-01
curvature: -0.73 expect dE=-0.645E-01 dE for cont linesearch -0.207E-05
trial: gam= 0.46149 g(F)= 0.883E-01 g(S)= 0.000E+00 ort =-0.139E-02 (trialstep = 0.344E+00)
search vector abs. value= 0.232E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205384573425E+03 -0.19195E-01 -0.25989E+00 736 0.469E+00 0.349E-01
DAV: 2 -0.205390807707E+03 -0.62343E-02 -0.71986E-02 828 0.723E-01 0.188E-01
DAV: 3 -0.205390421056E+03 0.38665E-03 -0.14383E-03 936 0.128E-01 0.121E-01
DAV: 4 -0.205390244105E+03 0.17695E-03 -0.84854E-04 888 0.106E-01 0.342E-02
DAV: 5 -0.205390264632E+03 -0.20527E-04 -0.29017E-04 848 0.539E-02 0.238E-02
DAV: 6 -0.205390273877E+03 -0.92448E-05 -0.92116E-05 864 0.328E-02
27 F= -.20539027E+03 E0= -.20539153E+03 d E =-.248934E-01
trial-energy change: -0.024893 1 .order -0.024929 -0.030189 -0.019669
step: 0.9882(harm= 0.9882) dis= 0.04943 next Energy= -205.408696 (dE=-0.433E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205386192106E+03 0.40725E-02 -0.90622E+00 736 0.881E+00 0.680E-01
DAV: 2 -0.205408937795E+03 -0.22746E-01 -0.26619E-01 828 0.138E+00 0.354E-01
DAV: 3 -0.205407568684E+03 0.13691E-02 -0.54074E-03 912 0.245E-01 0.227E-01
DAV: 4 -0.205407009775E+03 0.55891E-03 -0.31318E-03 896 0.205E-01 0.686E-02
DAV: 5 -0.205407105761E+03 -0.95987E-04 -0.10455E-03 832 0.101E-01 0.481E-02
DAV: 6 -0.205407144600E+03 -0.38839E-04 -0.34943E-04 904 0.634E-02 0.275E-02
DAV: 7 -0.205407178900E+03 -0.34300E-04 -0.32797E-05 728 0.231E-02 0.159E-02
DAV: 8 -0.205407243021E+03 -0.64120E-04 -0.25074E-05 708 0.150E-02 0.600E-03
DAV: 9 -0.205407281692E+03 -0.38671E-04 -0.55354E-06 588 0.905E-03 0.406E-03
DAV: 10 -0.205407334828E+03 -0.53136E-04 -0.94185E-06 612 0.110E-02 0.382E-03
DAV: 11 -0.205407380585E+03 -0.45756E-04 -0.63110E-06 624 0.649E-03 0.319E-03
DAV: 12 -0.205407409190E+03 -0.28605E-04 -0.50986E-06 608 0.704E-03 0.126E-03
DAV: 13 -0.205407419520E+03 -0.10330E-04 -0.21411E-06 544 0.414E-03 0.183E-03
DAV: 14 -0.205407425613E+03 -0.60934E-05 -0.76232E-07 520 0.319E-03
28 F= -.20540743E+03 E0= -.20540862E+03 d E =-.420452E-01
curvature: -1.31 expect dE=-0.106E+00 dE for cont linesearch -0.123E-03
trial: gam= 0.87391 g(F)= 0.808E-01 g(S)= 0.000E+00 ort =-0.468E-02 (trialstep = 0.440E+00)
search vector abs. value= 0.250E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205413439549E+03 -0.60200E-02 -0.43894E+00 736 0.662E+00 0.513E-01
DAV: 2 -0.205426137673E+03 -0.12698E-01 -0.14419E-01 832 0.108E+00 0.283E-01
DAV: 3 -0.205425259779E+03 0.87789E-03 -0.41587E-03 984 0.238E-01 0.178E-01
DAV: 4 -0.205424957853E+03 0.30193E-03 -0.13647E-03 888 0.133E-01 0.609E-02
DAV: 5 -0.205425004342E+03 -0.46489E-04 -0.51632E-04 888 0.747E-02 0.268E-02
DAV: 6 -0.205425031402E+03 -0.27060E-04 -0.13975E-04 848 0.388E-02 0.203E-02
DAV: 7 -0.205425042898E+03 -0.11496E-04 -0.11235E-05 528 0.128E-02 0.138E-02
DAV: 8 -0.205425069261E+03 -0.26363E-04 -0.18890E-05 664 0.132E-02 0.461E-03
DAV: 9 -0.205425080437E+03 -0.11176E-04 -0.21998E-06 512 0.631E-03 0.273E-03
DAV: 10 -0.205425093620E+03 -0.13183E-04 -0.41201E-06 540 0.704E-03 0.262E-03
DAV: 11 -0.205425102992E+03 -0.93713E-05 -0.13979E-06 536 0.321E-03
29 F= -.20542510E+03 E0= -.20542630E+03 d E =-.176774E-01
trial-energy change: -0.017677 1 .order -0.017865 -0.033720 -0.002011
step: 0.4685(harm= 0.4674) dis= 0.01700 next Energy= -205.425169 (dE=-0.177E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205425124981E+03 -0.31361E-04 -0.19012E-02 752 0.436E-01 0.340E-02
DAV: 2 -0.205425178404E+03 -0.53423E-04 -0.60705E-04 832 0.704E-02 0.180E-02
DAV: 3 -0.205425175496E+03 0.29077E-05 -0.17965E-05 644 0.156E-02
30 F= -.20542518E+03 E0= -.20542637E+03 d E =-.177499E-01
curvature: -0.76 expect dE=-0.343E-01 dE for cont linesearch -0.326E-07
trial: gam= 0.51121 g(F)= 0.451E-01 g(S)= 0.000E+00 ort =-0.104E-03 (trialstep = 0.445E+00)
search vector abs. value= 0.110E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205432571737E+03 -0.73933E-02 -0.19119E+00 736 0.427E+00 0.337E-01
DAV: 2 -0.205438847632E+03 -0.62759E-02 -0.70952E-02 856 0.732E-01 0.195E-01
DAV: 3 -0.205438434445E+03 0.41319E-03 -0.19948E-03 928 0.156E-01 0.130E-01
DAV: 4 -0.205438225426E+03 0.20902E-03 -0.11028E-03 864 0.111E-01 0.467E-02
DAV: 5 -0.205438229079E+03 -0.36522E-05 -0.29971E-04 944 0.591E-02 0.257E-02
DAV: 6 -0.205438232939E+03 -0.38602E-05 -0.13632E-04 872 0.409E-02 0.142E-02
DAV: 7 -0.205438233288E+03 -0.34931E-06 -0.17363E-05 616 0.135E-02
31 F= -.20543823E+03 E0= -.20543944E+03 d E =-.130578E-01
trial-energy change: -0.013058 1 .order -0.012995 -0.020083 -0.005907
step: 0.6243(harm= 0.6309) dis= 0.01790 next Energy= -205.439424 (dE=-0.142E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205438495648E+03 -0.26271E-03 -0.30947E-01 736 0.173E+00 0.136E-01
DAV: 2 -0.205439553322E+03 -0.10577E-02 -0.11926E-02 856 0.298E-01 0.793E-02
DAV: 3 -0.205439479957E+03 0.73365E-04 -0.33129E-04 920 0.640E-02 0.530E-02
DAV: 4 -0.205439441750E+03 0.38207E-04 -0.17046E-04 872 0.433E-02 0.190E-02
DAV: 5 -0.205439442452E+03 -0.70153E-06 -0.49452E-05 728 0.242E-02
32 F= -.20543944E+03 E0= -.20544066E+03 d E =-.142670E-01
curvature: -0.77 expect dE=-0.410E-01 dE for cont linesearch -0.322E-07
trial: gam= 1.22232 g(F)= 0.531E-01 g(S)= 0.000E+00 ort =-0.679E-04 (trialstep = 0.244E+00)
search vector abs. value= 0.218E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205449155442E+03 -0.97137E-02 -0.70674E-01 736 0.258E+00 0.189E-01
DAV: 2 -0.205450888939E+03 -0.17335E-02 -0.19577E-02 856 0.396E-01 0.107E-01
DAV: 3 -0.205450796418E+03 0.92520E-04 -0.46510E-04 976 0.782E-02 0.682E-02
DAV: 4 -0.205450773100E+03 0.23319E-04 -0.26779E-04 872 0.595E-02 0.211E-02
DAV: 5 -0.205450776594E+03 -0.34946E-05 -0.71157E-05 800 0.296E-02
33 F= -.20545078E+03 E0= -.20545202E+03 d E =-.113341E-01
trial-energy change: -0.011334 1 .order -0.011297 -0.012934 -0.009660
step: 0.9631(harm= 0.9631) dis= 0.03950 next Energy= -205.464996 (dE=-0.256E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205450486924E+03 0.28618E-03 -0.61454E+00 736 0.762E+00 0.564E-01
DAV: 2 -0.205465871831E+03 -0.15385E-01 -0.17461E-01 856 0.118E+00 0.314E-01
DAV: 3 -0.205465110356E+03 0.76148E-03 -0.39780E-03 968 0.225E-01 0.202E-01
DAV: 4 -0.205464828578E+03 0.28178E-03 -0.23136E-03 888 0.175E-01 0.606E-02
DAV: 5 -0.205464874801E+03 -0.46223E-04 -0.64947E-04 864 0.876E-02 0.377E-02
DAV: 6 -0.205464908032E+03 -0.33231E-04 -0.19905E-04 856 0.466E-02 0.214E-02
DAV: 7 -0.205464927944E+03 -0.19912E-04 -0.17659E-05 592 0.188E-02 0.133E-02
DAV: 8 -0.205464965361E+03 -0.37417E-04 -0.19255E-05 640 0.141E-02 0.580E-03
DAV: 9 -0.205464983382E+03 -0.18021E-04 -0.40034E-06 528 0.866E-03 0.352E-03
DAV: 10 -0.205465003298E+03 -0.19917E-04 -0.75641E-06 532 0.986E-03 0.374E-03
DAV: 11 -0.205465016289E+03 -0.12990E-04 -0.21306E-06 520 0.465E-03 0.314E-03
DAV: 12 -0.205465031498E+03 -0.15210E-04 -0.24325E-06 548 0.531E-03 0.154E-03
DAV: 13 -0.205465038879E+03 -0.73810E-05 -0.22489E-06 528 0.483E-03
34 F= -.20546504E+03 E0= -.20546637E+03 d E =-.255964E-01
curvature: -1.98 expect dE=-0.632E-01 dE for cont linesearch -0.266E-05
trial: gam= 0.57043 g(F)= 0.319E-01 g(S)= 0.000E+00 ort =-0.541E-03 (trialstep = 0.388E+00)
search vector abs. value= 0.102E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205471520030E+03 -0.64885E-02 -0.86431E-01 736 0.319E+00 0.260E-01
DAV: 2 -0.205474096968E+03 -0.25769E-02 -0.30516E-02 872 0.537E-01 0.133E-01
DAV: 3 -0.205473949124E+03 0.14784E-03 -0.10056E-03 952 0.113E-01 0.863E-02
DAV: 4 -0.205473881926E+03 0.67198E-04 -0.40073E-04 896 0.792E-02 0.303E-02
DAV: 5 -0.205473891720E+03 -0.97942E-05 -0.13267E-04 856 0.379E-02 0.183E-02
DAV: 6 -0.205473893490E+03 -0.17695E-05 -0.44383E-05 736 0.257E-02
35 F= -.20547389E+03 E0= -.20547523E+03 d E =-.885461E-02
trial-energy change: -0.008855 1 .order -0.008872 -0.012260 -0.005485
step: 0.7014(harm= 0.7014) dis= 0.01661 next Energy= -205.476131 (dE=-0.111E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205474553731E+03 -0.66201E-03 -0.56695E-01 736 0.259E+00 0.213E-01
DAV: 2 -0.205476257304E+03 -0.17036E-02 -0.20189E-02 872 0.437E-01 0.107E-01
DAV: 3 -0.205476159313E+03 0.97991E-04 -0.65396E-04 960 0.916E-02 0.695E-02
DAV: 4 -0.205476119905E+03 0.39407E-04 -0.26690E-04 896 0.637E-02 0.243E-02
DAV: 5 -0.205476130721E+03 -0.10816E-04 -0.82231E-05 768 0.304E-02 0.144E-02
DAV: 6 -0.205476136641E+03 -0.59202E-05 -0.28925E-05 712 0.204E-02
36 F= -.20547614E+03 E0= -.20547749E+03 d E =-.110978E-01
curvature: -1.13 expect dE=-0.395E-01 dE for cont linesearch -0.694E-07
trial: gam= 1.06851 g(F)= 0.349E-01 g(S)= 0.000E+00 ort = 0.791E-04 (trialstep = 0.303E+00)
search vector abs. value= 0.152E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205481291373E+03 -0.51607E-02 -0.69519E-01 736 0.262E+00 0.203E-01
DAV: 2 -0.205483649113E+03 -0.23577E-02 -0.26085E-02 872 0.450E-01 0.131E-01
DAV: 3 -0.205483488159E+03 0.16095E-03 -0.82387E-04 1024 0.106E-01 0.823E-02
DAV: 4 -0.205483456995E+03 0.31164E-04 -0.34711E-04 864 0.636E-02 0.294E-02
DAV: 5 -0.205483468752E+03 -0.11757E-04 -0.95076E-05 832 0.332E-02 0.104E-02
DAV: 6 -0.205483473995E+03 -0.52428E-05 -0.18761E-05 600 0.136E-02
37 F= -.20548347E+03 E0= -.20548481E+03 d E =-.733735E-02
trial-energy change: -0.007337 1 .order -0.007296 -0.010604 -0.003988
step: 0.4760(harm= 0.4863) dis= 0.01427 next Energy= -205.484616 (dE=-0.848E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205484010650E+03 -0.54190E-03 -0.22505E-01 736 0.149E+00 0.117E-01
DAV: 2 -0.205484785830E+03 -0.77518E-03 -0.85549E-03 872 0.257E-01 0.734E-02
DAV: 3 -0.205484733778E+03 0.52051E-04 -0.24856E-04 1032 0.587E-02 0.459E-02
DAV: 4 -0.205484723728E+03 0.10051E-04 -0.11943E-04 848 0.378E-02 0.158E-02
DAV: 5 -0.205484726692E+03 -0.29643E-05 -0.30471E-05 664 0.197E-02
38 F= -.20548473E+03 E0= -.20548606E+03 d E =-.859005E-02
curvature: -1.05 expect dE=-0.171E-01 dE for cont linesearch -0.652E-05
trial: gam= 0.45833 g(F)= 0.162E-01 g(S)= 0.000E+00 ort = 0.970E-03 (trialstep = 0.338E+00)
search vector abs. value= 0.490E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205488110931E+03 -0.33872E-02 -0.27630E-01 736 0.187E+00 0.151E-01
DAV: 2 -0.205489030141E+03 -0.91921E-03 -0.11199E-02 880 0.334E-01 0.798E-02
DAV: 3 -0.205488993627E+03 0.36515E-04 -0.56954E-04 960 0.893E-02 0.493E-02
DAV: 4 -0.205488980117E+03 0.13510E-04 -0.72540E-05 768 0.366E-02 0.237E-02
DAV: 5 -0.205488983655E+03 -0.35386E-05 -0.62235E-05 808 0.276E-02
39 F= -.20548898E+03 E0= -.20549031E+03 d E =-.425696E-02
trial-energy change: -0.004257 1 .order -0.004201 -0.005629 -0.002773
step: 0.6086(harm= 0.6661) dis= 0.01379 next Energy= -205.490123 (dE=-0.540E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205489810911E+03 -0.83079E-03 -0.17806E-01 736 0.150E+00 0.125E-01
DAV: 2 -0.205490392715E+03 -0.58180E-03 -0.72153E-03 888 0.270E-01 0.631E-02
DAV: 3 -0.205490374997E+03 0.17717E-04 -0.39627E-04 944 0.733E-02 0.390E-02
DAV: 4 -0.205490365850E+03 0.91472E-05 -0.45111E-05 696 0.305E-02
40 F= -.20549037E+03 E0= -.20549169E+03 d E =-.563916E-02
curvature: -0.95 expect dE=-0.132E-01 dE for cont linesearch -0.610E-04
trial: gam= 0.79473 g(F)= 0.139E-01 g(S)= 0.000E+00 ort = 0.177E-02 (trialstep = 0.392E+00)
search vector abs. value= 0.476E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205494455343E+03 -0.40803E-02 -0.26355E-01 736 0.181E+00 0.163E-01
DAV: 2 -0.205495290608E+03 -0.83526E-03 -0.98693E-03 880 0.309E-01 0.836E-02
DAV: 3 -0.205495230585E+03 0.60022E-04 -0.33506E-04 976 0.713E-02 0.483E-02
DAV: 4 -0.205495226219E+03 0.43662E-05 -0.16059E-04 864 0.451E-02 0.186E-02
DAV: 5 -0.205495225780E+03 0.43922E-06 -0.36188E-05 680 0.276E-02
41 F= -.20549523E+03 E0= -.20549656E+03 d E =-.485993E-02
trial-energy change: -0.004860 1 .order -0.004840 -0.005997 -0.003683
step: 1.0159(harm= 1.0159) dis= 0.02680 next Energy= -205.498136 (dE=-0.777E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205496262740E+03 -0.10365E-02 -0.66919E-01 736 0.288E+00 0.259E-01
DAV: 2 -0.205498382014E+03 -0.21193E-02 -0.25084E-02 888 0.492E-01 0.131E-01
DAV: 3 -0.205498233066E+03 0.14895E-03 -0.84678E-04 960 0.113E-01 0.766E-02
DAV: 4 -0.205498220831E+03 0.12234E-04 -0.42927E-04 872 0.724E-02 0.302E-02
DAV: 5 -0.205498217322E+03 0.35091E-05 -0.83287E-05 912 0.430E-02
42 F= -.20549822E+03 E0= -.20549957E+03 d E =-.785147E-02
curvature: -1.58 expect dE=-0.193E-01 dE for cont linesearch -0.486E-08
trial: gam= 1.08289 g(F)= 0.122E-01 g(S)= 0.000E+00 ort = 0.121E-04 (trialstep = 0.362E+00)
search vector abs. value= 0.681E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205500635166E+03 -0.24143E-02 -0.28886E-01 736 0.184E+00 0.157E-01
DAV: 2 -0.205501517274E+03 -0.88211E-03 -0.10395E-02 880 0.303E-01 0.816E-02
DAV: 3 -0.205501485179E+03 0.32095E-04 -0.34724E-04 904 0.661E-02 0.504E-02
DAV: 4 -0.205501485621E+03 -0.44279E-06 -0.10058E-04 840 0.361E-02 0.173E-02
DAV: 5 -0.205501490044E+03 -0.44221E-05 -0.30855E-05 696 0.182E-02
43 F= -.20550149E+03 E0= -.20550286E+03 d E =-.327272E-02
trial-energy change: -0.003273 1 .order -0.003269 -0.004409 -0.002129
step: 0.6994(harm= 0.6994) dis= 0.02014 next Energy= -205.502480 (dE=-0.426E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205501857475E+03 -0.37185E-03 -0.25232E-01 736 0.172E+00 0.148E-01
DAV: 2 -0.205502619481E+03 -0.76201E-03 -0.90449E-03 888 0.283E-01 0.752E-02
DAV: 3 -0.205502592621E+03 0.26859E-04 -0.32108E-04 920 0.627E-02 0.461E-02
DAV: 4 -0.205502591610E+03 0.10115E-05 -0.78052E-05 840 0.322E-02
44 F= -.20550259E+03 E0= -.20550398E+03 d E =-.437429E-02
curvature: -1.95 expect dE=-0.364E-01 dE for cont linesearch -0.342E-05
trial: gam= 1.39854 g(F)= 0.186E-01 g(S)= 0.000E+00 ort = 0.346E-03 (trialstep = 0.191E+00)
search vector abs. value= 0.153E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205505051604E+03 -0.24590E-02 -0.23829E-01 736 0.169E+00 0.147E-01
DAV: 2 -0.205505835370E+03 -0.78377E-03 -0.89879E-03 888 0.285E-01 0.683E-02
DAV: 3 -0.205505810742E+03 0.24628E-04 -0.18956E-04 960 0.488E-02 0.433E-02
DAV: 4 -0.205505802924E+03 0.78176E-05 -0.11536E-04 872 0.419E-02 0.108E-02
DAV: 5 -0.205505806408E+03 -0.34838E-05 -0.44234E-05 680 0.211E-02
45 F= -.20550581E+03 E0= -.20550720E+03 d E =-.321480E-02
trial-energy change: -0.003215 1 .order -0.003173 -0.003658 -0.002688
step: 0.5052(harm= 0.7212) dis= 0.01906 next Energy= -205.508198 (dE=-0.561E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205506813900E+03 -0.10110E-02 -0.64234E-01 736 0.277E+00 0.240E-01
DAV: 2 -0.205508955486E+03 -0.21416E-02 -0.24507E-02 888 0.471E-01 0.111E-01
DAV: 3 -0.205508886814E+03 0.68672E-04 -0.51326E-04 960 0.804E-02 0.704E-02
DAV: 4 -0.205508861183E+03 0.25631E-04 -0.29268E-04 888 0.665E-02 0.170E-02
DAV: 5 -0.205508870820E+03 -0.96370E-05 -0.11492E-04 800 0.339E-02 0.154E-02
DAV: 6 -0.205508870749E+03 0.71655E-07 -0.26473E-05 648 0.185E-02
46 F= -.20550887E+03 E0= -.20551028E+03 d E =-.627914E-02
curvature: -2.40 expect dE=-0.202E-01 dE for cont linesearch -0.481E-03
ZBRENT: increasing intervall
opt : 1.1331 next Energy= -205.506996 (dE=-0.440E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.205498556901E+03 0.10314E-01 -0.25669E+00 736 0.554E+00 0.474E-01
DAV: 2 -0.205507090676E+03 -0.85338E-02 -0.97558E-02 888 0.939E-01 0.222E-01