Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO C H
POSCAR found : 4 types and 424 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
creating 32 CUFFT plans with grid size 84 x 84 x 84...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.646415562482E+04 0.64642E+04 -0.51800E+05 1704 0.107E+03
DAV: 2 -0.190416908189E+04 -0.83683E+04 -0.81099E+04 2061 0.272E+02
DAV: 3 -0.269607918938E+04 -0.79191E+03 -0.78743E+03 2049 0.891E+01
DAV: 4 -0.271349274289E+04 -0.17414E+02 -0.17363E+02 2067 0.141E+01
DAV: 5 -0.271398512530E+04 -0.49238E+00 -0.49187E+00 2103 0.218E+00 0.114E+02
DAV: 6 -0.244585122752E+04 0.26813E+03 -0.93363E+02 1896 0.299E+01 0.555E+01
DAV: 7 -0.243277730256E+04 0.13074E+02 -0.54702E+01 2166 0.751E+00 0.248E+01
DAV: 8 -0.242917469877E+04 0.36026E+01 -0.90927E+00 2058 0.390E+00 0.971E+00
DAV: 9 -0.242868735113E+04 0.48735E+00 -0.18932E+00 2049 0.177E+00 0.186E+00
DAV: 10 -0.242877514769E+04 -0.87797E-01 -0.28379E-01 2040 0.725E-01 0.120E+00
DAV: 11 -0.242879612258E+04 -0.20975E-01 -0.71621E-02 2094 0.410E-01 0.637E-01
DAV: 12 -0.242880695868E+04 -0.10836E-01 -0.32622E-02 1977 0.287E-01 0.282E-01
DAV: 13 -0.242880645022E+04 0.50846E-03 -0.13965E-02 2085 0.191E-01 0.177E-01
DAV: 14 -0.242880561537E+04 0.83485E-03 -0.48421E-03 2049 0.121E-01 0.980E-02
DAV: 15 -0.242880488810E+04 0.72727E-03 -0.97700E-04 2058 0.775E-02 0.601E-02
DAV: 16 -0.242880436075E+04 0.52735E-03 -0.50927E-04 2274 0.752E-02 0.321E-02
DAV: 17 -0.242880429211E+04 0.68642E-04 -0.84394E-04 2076 0.469E-02 0.362E-02
DAV: 18 -0.242880428033E+04 0.11773E-04 -0.14464E-04 2085 0.152E-02 0.305E-02
DAV: 19 -0.242880426402E+04 0.16315E-04 -0.21732E-05 1536 0.889E-03 0.190E-02
DAV: 20 -0.242880426295E+04 0.10663E-05 -0.61781E-05 2004 0.130E-02
1 F= -.24288043E+04 E0= -.24288127E+04 d E =-.242880E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.255E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.255E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242862622215E+04 0.17804E+00 -0.29492E+01 1704 0.658E+00 0.238E+00
DAV: 2 -0.242869072855E+04 -0.64506E-01 -0.10720E+00 2076 0.118E+00 0.100E+00
DAV: 3 -0.242866620860E+04 0.24520E-01 -0.72061E-02 2085 0.406E-01 0.602E-01
DAV: 4 -0.242865618381E+04 0.10025E-01 -0.49700E-02 2112 0.329E-01 0.361E-01
DAV: 5 -0.242864809875E+04 0.80851E-02 -0.21598E-02 2085 0.241E-01 0.316E-01
DAV: 6 -0.242864904209E+04 -0.94334E-03 -0.80193E-03 1905 0.955E-02 0.348E-01
DAV: 7 -0.242864924020E+04 -0.19810E-03 -0.17026E-04 2310 0.128E-02 0.356E-01
DAV: 8 -0.242864998248E+04 -0.74229E-03 -0.17269E-04 2067 0.168E-02 0.380E-01
DAV: 9 -0.242867057964E+04 -0.20597E-01 -0.48583E-02 2013 0.280E-01 0.148E+00
DAV: 10 -0.242869637786E+04 -0.25798E-01 -0.37183E-02 2040 0.226E-01 0.228E+00
DAV: 11 -0.242868683580E+04 0.95421E-02 -0.42247E-03 1914 0.743E-02 0.201E+00
DAV: 12 -0.242866424332E+04 0.22592E-01 -0.29335E-02 1950 0.199E-01 0.119E+00
DAV: 13 -0.242866511429E+04 -0.87098E-03 -0.22668E-01 1968 0.560E-01 0.133E+00
DAV: 14 -0.242871058576E+04 -0.45471E-01 -0.91057E-02 2013 0.359E-01 0.261E+00
DAV: 15 -0.242870609788E+04 0.44879E-02 -0.23277E-03 2040 0.730E-02 0.249E+00
DAV: 16 -0.242870005812E+04 0.60398E-02 -0.21526E-03 2130 0.978E-02 0.230E+00
DAV: 17 -0.242869819240E+04 0.18657E-02 -0.52399E-03 2409 0.219E-01 0.209E+00
DAV: 18 -0.242871190375E+04 -0.13711E-01 -0.10957E-02 2049 0.138E-01 0.235E+00
DAV: 19 -0.242870941267E+04 0.24911E-02 -0.14324E-03 1968 0.453E-02 0.235E+00
DAV: 20 -0.242869520642E+04 0.14206E-01 -0.57864E-03 1959 0.101E-01 0.199E+00
DAV: 21 -0.242869477752E+04 0.42891E-03 -0.68205E-04 2346 0.900E-02 0.208E+00
DAV: 22 -0.242865377609E+04 0.41001E-01 -0.73374E-02 2283 0.479E-01 0.844E-01
DAV: 23 -0.242865122741E+04 0.25487E-02 -0.44626E-02 1995 0.253E-01 0.379E-01
DAV: 24 -0.242864762301E+04 0.36044E-02 -0.11663E-03 2373 0.915E-02 0.480E-01
DAV: 25 -0.242865089753E+04 -0.32745E-02 -0.97013E-04 2256 0.793E-02 0.364E-01
DAV: 26 -0.242865167006E+04 -0.77253E-03 -0.45891E-04 2094 0.332E-02 0.375E-01
DAV: 27 -0.242865184176E+04 -0.17170E-03 -0.16050E-03 2031 0.511E-02 0.258E-01
DAV: 28 -0.242865532806E+04 -0.34863E-02 -0.23742E-03 2211 0.110E-01 0.315E-01
DAV: 29 -0.242865704428E+04 -0.17162E-02 -0.15518E-03 2256 0.842E-02 0.288E-01
DAV: 30 -0.242865757373E+04 -0.52945E-03 -0.14718E-03 2013 0.461E-02 0.258E-01
DAV: 31 -0.242865769157E+04 -0.11784E-03 -0.72402E-05 1941 0.100E-02 0.270E-01
DAV: 32 -0.242865840830E+04 -0.71673E-03 -0.28860E-05 1878 0.278E-02 0.262E-01
DAV: 33 -0.242866041865E+04 -0.20104E-02 -0.77214E-04 2643 0.855E-02 0.239E-01
DAV: 34 -0.242866072056E+04 -0.30191E-03 -0.85052E-04 1950 0.276E-02 0.248E-01
DAV: 35 -0.242866083999E+04 -0.11942E-03 -0.11966E-05 1581 0.524E-03 0.249E-01
DAV: 36 -0.242866048040E+04 0.35958E-03 -0.50074E-06 1455 0.109E-02 0.249E-01
DAV: 37 -0.242866022907E+04 0.25134E-03 -0.14749E-05 1563 0.820E-03 0.248E-01
DAV: 38 -0.242866064021E+04 -0.41115E-03 -0.11967E-05 1536 0.118E-02 0.249E-01
DAV: 39 -0.242866010722E+04 0.53299E-03 -0.23375E-06 1500 0.156E-02 0.246E-01
DAV: 40 -0.242865827702E+04 0.18302E-02 -0.23044E-04 2571 0.591E-02 0.234E-01
DAV: 41 -0.242865752092E+04 0.75611E-03 -0.45341E-04 2031 0.324E-02 0.222E-01
DAV: 42 -0.242865660295E+04 0.91796E-03 -0.87617E-05 2139 0.359E-02 0.219E-01
DAV: 43 -0.242865410037E+04 0.25026E-02 -0.34992E-04 2652 0.861E-02 0.221E-01
DAV: 44 -0.242865016694E+04 0.39334E-02 -0.15766E-03 2337 0.120E-01 0.300E-01
DAV: 45 -0.242865090527E+04 -0.73832E-03 -0.16150E-03 1923 0.385E-02 0.252E-01
DAV: 46 -0.242864678034E+04 0.41249E-02 -0.45455E-04 2571 0.940E-02 0.382E-01
DAV: 47 -0.242865010676E+04 -0.33264E-02 -0.37073E-04 2472 0.755E-02 0.263E-01
DAV: 48 -0.242865049854E+04 -0.39178E-03 -0.10290E-04 1914 0.108E-02 0.256E-01
DAV: 49 -0.242865229417E+04 -0.17956E-02 -0.13345E-04 2364 0.518E-02 0.206E-01
DAV: 50 -0.242865246940E+04 -0.17524E-03 -0.17134E-04 1959 0.139E-02 0.206E-01
DAV: 51 -0.242865199882E+04 0.47058E-03 -0.17182E-05 1635 0.152E-02 0.217E-01
DAV: 52 -0.242864978200E+04 0.22168E-02 -0.23599E-04 2364 0.597E-02 0.277E-01
DAV: 53 -0.242865166891E+04 -0.18869E-02 -0.18262E-04 2265 0.499E-02 0.220E-01
DAV: 54 -0.242865150909E+04 0.15982E-03 -0.26980E-05 1626 0.791E-03 0.227E-01
DAV: 55 -0.242865237893E+04 -0.86985E-03 -0.41596E-05 2022 0.266E-02 0.208E-01
DAV: 56 -0.242865200797E+04 0.37096E-03 -0.15415E-05 1608 0.120E-02 0.219E-01
DAV: 57 -0.242864537571E+04 0.66323E-02 -0.11218E-03 2571 0.144E-01 0.407E-01
DAV: 58 -0.242864578510E+04 -0.40939E-03 -0.11674E-03 1941 0.256E-02 0.372E-01
DAV: 59 -0.242864705345E+04 -0.12684E-02 -0.50858E-05 1797 0.246E-02 0.333E-01
DAV: 60 -0.242865164703E+04 -0.45936E-02 -0.10319E-03 2679 0.115E-01 0.205E-01
DAV: 61 -0.242865469973E+04 -0.30527E-02 -0.22074E-03 2328 0.106E-01 0.182E-01
DAV: 62 -0.242865449737E+04 0.20236E-03 -0.14955E-03 1932 0.378E-02 0.203E-01
DAV: 63 -0.242865509120E+04 -0.59383E-03 -0.26938E-05 1788 0.215E-02 0.197E-01
DAV: 64 -0.242865568582E+04 -0.59462E-03 -0.88312E-05 2211 0.228E-02 0.197E-01
DAV: 65 -0.242865571096E+04 -0.25142E-04 -0.84795E-05 1869 0.876E-03 0.204E-01
DAV: 66 -0.242865695485E+04 -0.12439E-02 -0.82973E-05 2373 0.447E-02 0.201E-01
DAV: 67 -0.242865635058E+04 0.60427E-03 -0.54354E-05 2058 0.235E-02 0.205E-01
DAV: 68 -0.242865630338E+04 0.47199E-04 -0.31111E-05 1824 0.585E-03 0.202E-01
DAV: 69 -0.242865622503E+04 0.78355E-04 -0.27460E-06 1113 0.354E-03 0.202E-01
DAV: 70 -0.242865630006E+04 -0.75026E-04 -0.22758E-06 1041 0.311E-03 0.200E-01
DAV: 71 -0.242865690382E+04 -0.60376E-03 -0.18721E-05 1662 0.215E-02 0.197E-01
DAV: 72 -0.242865546607E+04 0.14377E-02 -0.56355E-05 2094 0.507E-02 0.201E-01
DAV: 73 -0.242865511434E+04 0.35173E-03 -0.14994E-04 1950 0.157E-02 0.197E-01
DAV: 74 -0.242865538106E+04 -0.26671E-03 -0.35092E-05 1923 0.104E-02 0.192E-01
DAV: 75 -0.242865534527E+04 0.35784E-04 -0.25809E-06 1014 0.219E-03 0.193E-01
DAV: 76 -0.242865537244E+04 -0.27172E-04 -0.74347E-07 951 0.123E-03 0.193E-01
DAV: 77 -0.242865661330E+04 -0.12409E-02 -0.87783E-05 2247 0.459E-02 0.184E-01
DAV: 78 -0.242865715676E+04 -0.54346E-03 -0.22133E-04 2013 0.229E-02 0.191E-01
DAV: 79 -0.242865723780E+04 -0.81036E-04 -0.75716E-05 1887 0.907E-03 0.195E-01
DAV: 80 -0.242865754146E+04 -0.30366E-03 -0.48397E-06 1473 0.105E-02 0.195E-01
DAV: 81 -0.242865704690E+04 0.49455E-03 -0.52260E-06 1491 0.166E-02 0.196E-01
DAV: 82 -0.242865328592E+04 0.37610E-02 -0.71225E-04 2652 0.129E-01 0.220E-01
DAV: 83 -0.242865294842E+04 0.33749E-03 -0.14367E-03 1959 0.315E-02 0.203E-01
DAV: 84 -0.242865327588E+04 -0.32746E-03 -0.57202E-05 1941 0.127E-02 0.195E-01
DAV: 85 -0.242865327327E+04 0.26099E-05 -0.84052E-06 1194 0.276E-03
2 F= -.24286533E+04 E0= -.24286677E+04 d E =0.150990E+00
trial-energy change: 0.150990 1 .order 0.150010 -0.255140 0.555161
step: 0.3133(harm= 0.3149) dis= 0.00533 next Energy= -2428.844202 (dE=-0.399E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882685474E+04 -0.17358E+00 -0.13899E+01 1704 0.452E+00 0.163E+00
DAV: 2 -0.242885986581E+04 -0.33011E-01 -0.50405E-01 2067 0.797E-01 0.689E-01
DAV: 3 -0.242884978004E+04 0.10086E-01 -0.32287E-02 2085 0.255E-01 0.413E-01
DAV: 4 -0.242884639309E+04 0.33869E-02 -0.20839E-02 2094 0.196E-01 0.234E-01
DAV: 5 -0.242884516664E+04 0.12265E-02 -0.92968E-03 2058 0.127E-01 0.104E-01
DAV: 6 -0.242884491467E+04 0.25197E-03 -0.23188E-03 2049 0.791E-02 0.853E-02
DAV: 7 -0.242884476030E+04 0.15437E-03 -0.39850E-04 2085 0.366E-02 0.560E-02
DAV: 8 -0.242884461472E+04 0.14558E-03 -0.81550E-05 2013 0.311E-02 0.254E-02
DAV: 9 -0.242884453671E+04 0.78009E-04 -0.12233E-04 2184 0.378E-02 0.138E-02
DAV: 10 -0.242884454016E+04 -0.34503E-05 -0.21983E-04 2049 0.242E-02 0.165E-02
DAV: 11 -0.242884454137E+04 -0.12065E-05 -0.45491E-05 1653 0.771E-03
3 F= -.24288445E+04 E0= -.24288533E+04 d E =-.402784E-01
curvature: -0.16 expect dE=-0.496E-02 dE for cont linesearch -0.757E-06
trial: gam= 0.11924 g(F)= 0.315E-01 g(S)= 0.000E+00 ort = 0.111E-02 (trialstep = 0.863E+00)
search vector abs. value= 0.354E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242884647804E+04 -0.19379E-02 -0.31039E+00 1704 0.214E+00 0.609E-01
DAV: 2 -0.242885273590E+04 -0.62579E-02 -0.98237E-02 2058 0.345E-01 0.310E-01
DAV: 3 -0.242885119835E+04 0.15375E-02 -0.10089E-02 2112 0.105E-01 0.181E-01
DAV: 4 -0.242885075808E+04 0.44027E-03 -0.33040E-03 2031 0.594E-02 0.101E-01
DAV: 5 -0.242885057870E+04 0.17939E-03 -0.96594E-04 2067 0.405E-02 0.367E-02
DAV: 6 -0.242885056655E+04 0.12149E-04 -0.25667E-04 2076 0.260E-02 0.239E-02
DAV: 7 -0.242885056064E+04 0.59109E-05 -0.83379E-05 2040 0.132E-02
4 F= -.24288506E+04 E0= -.24288599E+04 d E =-.601927E-02
trial-energy change: -0.006019 1 .order -0.006104 -0.027314 0.015106
step: 0.5531(harm= 0.5555) dis= 0.00413 next Energy= -2428.853275 (dE=-0.873E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885277451E+04 -0.22080E-02 -0.39978E-01 1704 0.768E-01 0.213E-01
DAV: 2 -0.242885354712E+04 -0.77261E-03 -0.11981E-02 2049 0.122E-01 0.109E-01
DAV: 3 -0.242885338268E+04 0.16444E-03 -0.13877E-03 2112 0.362E-02 0.673E-02
DAV: 4 -0.242885332200E+04 0.60686E-04 -0.42537E-04 2058 0.209E-02 0.372E-02
DAV: 5 -0.242885330222E+04 0.19772E-04 -0.12691E-04 2040 0.137E-02 0.126E-02
DAV: 6 -0.242885330269E+04 -0.47134E-06 -0.27827E-05 1572 0.787E-03
5 F= -.24288533E+04 E0= -.24288625E+04 d E =-.876133E-02
curvature: -0.31 expect dE=-0.675E-02 dE for cont linesearch -0.139E-07
trial: gam= 0.69324 g(F)= 0.217E-01 g(S)= 0.000E+00 ort =-0.398E-04 (trialstep = 0.733E+00)
search vector abs. value= 0.387E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242885844222E+04 -0.51400E-02 -0.23353E+00 1704 0.186E+00 0.427E-01
DAV: 2 -0.242886252188E+04 -0.40797E-02 -0.61374E-02 2058 0.271E-01 0.226E-01
DAV: 3 -0.242886177190E+04 0.74998E-03 -0.59071E-03 2103 0.722E-02 0.136E-01
DAV: 4 -0.242886152806E+04 0.24384E-03 -0.15308E-03 2040 0.404E-02 0.804E-02
DAV: 5 -0.242886142106E+04 0.10700E-03 -0.66299E-04 2049 0.338E-02 0.259E-02
DAV: 6 -0.242886141931E+04 0.17496E-05 -0.16236E-04 2067 0.194E-02 0.184E-02
DAV: 7 -0.242886141396E+04 0.53564E-05 -0.53722E-05 1986 0.112E-02
6 F= -.24288614E+04 E0= -.24288712E+04 d E =-.811126E-02
trial-energy change: -0.008111 1 .order -0.008150 -0.015906 -0.000394
step: 0.7516(harm= 0.7516) dis= 0.00538 next Energy= -2428.861458 (dE=-0.816E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886140990E+04 0.94152E-05 -0.15121E-03 1824 0.480E-02 0.146E-02
DAV: 2 -0.242886141006E+04 -0.16818E-06 -0.50914E-05 1842 0.900E-03
7 F= -.24288614E+04 E0= -.24288713E+04 d E =-.810737E-02
curvature: -0.67 expect dE=-0.124E-01 dE for cont linesearch -0.827E-08
trial: gam= 0.84295 g(F)= 0.186E-01 g(S)= 0.000E+00 ort =-0.219E-04 (trialstep = 0.619E+00)
search vector abs. value= 0.460E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886458948E+04 -0.31796E-02 -0.16488E+00 1704 0.155E+00 0.329E-01
DAV: 2 -0.242886758688E+04 -0.29974E-02 -0.39059E-02 2049 0.220E-01 0.166E-01
DAV: 3 -0.242886720917E+04 0.37772E-03 -0.11023E-03 2076 0.466E-02 0.104E-01
DAV: 4 -0.242886703995E+04 0.16922E-03 -0.88600E-04 2040 0.428E-02 0.446E-02
DAV: 5 -0.242886702328E+04 0.16667E-04 -0.38815E-04 2166 0.237E-02 0.315E-02
DAV: 6 -0.242886701162E+04 0.11659E-04 -0.10911E-04 2031 0.131E-02 0.190E-02
DAV: 7 -0.242886700121E+04 0.10413E-04 -0.24704E-05 1671 0.101E-02 0.969E-03
DAV: 8 -0.242886699426E+04 0.69525E-05 -0.11371E-05 1464 0.813E-03
8 F= -.24288670E+04 E0= -.24288777E+04 d E =-.558419E-02
trial-energy change: -0.005584 1 .order -0.005628 -0.011493 0.000236
step: 0.6065(harm= 0.6068) dis= 0.00585 next Energy= -2428.866997 (dE=-0.559E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886698814E+04 0.13069E-04 -0.69772E-04 1896 0.329E-02 0.812E-03
DAV: 2 -0.242886698801E+04 0.13455E-06 -0.32405E-05 1788 0.734E-03
9 F= -.24288670E+04 E0= -.24288778E+04 d E =-.557794E-02
curvature: -0.75 expect dE=-0.799E-02 dE for cont linesearch -0.106E-06
trial: gam= 0.56262 g(F)= 0.106E-01 g(S)= 0.000E+00 ort =-0.807E-04 (trialstep = 0.617E+00)
search vector abs. value= 0.251E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886950728E+04 -0.25191E-02 -0.89336E-01 1704 0.112E+00 0.240E-01
DAV: 2 -0.242887123042E+04 -0.17231E-02 -0.21648E-02 2049 0.161E-01 0.127E-01
DAV: 3 -0.242887101962E+04 0.21080E-03 -0.11699E-03 2130 0.374E-02 0.830E-02
DAV: 4 -0.242887095049E+04 0.69129E-04 -0.73814E-04 2103 0.260E-02 0.518E-02
DAV: 5 -0.242887091245E+04 0.38041E-04 -0.28159E-04 2067 0.194E-02 0.151E-02
DAV: 6 -0.242887091310E+04 -0.64539E-06 -0.56668E-05 1977 0.108E-02
10 F= -.24288709E+04 E0= -.24288814E+04 d E =-.392509E-02
trial-energy change: -0.003925 1 .order -0.003931 -0.006527 -0.001335
step: 0.7753(harm= 0.7753) dis= 0.00600 next Energy= -2428.871090 (dE=-0.410E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887098036E+04 -0.67905E-04 -0.59130E-02 1716 0.289E-01 0.648E-02
DAV: 2 -0.242887109809E+04 -0.11774E-03 -0.14746E-03 2049 0.421E-02 0.327E-02
DAV: 3 -0.242887108220E+04 0.15891E-04 -0.71073E-05 1743 0.103E-02 0.214E-02
DAV: 4 -0.242887107592E+04 0.62775E-05 -0.53442E-05 1491 0.828E-03
11 F= -.24288711E+04 E0= -.24288814E+04 d E =-.408792E-02
curvature: -0.92 expect dE=-0.101E-01 dE for cont linesearch -0.357E-11
trial: gam= 1.01869 g(F)= 0.110E-01 g(S)= 0.000E+00 ort =-0.312E-06 (trialstep = 0.440E+00)
search vector abs. value= 0.370E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887346484E+04 -0.23826E-02 -0.67181E-01 1704 0.969E-01 0.218E-01
DAV: 2 -0.242887466070E+04 -0.11959E-02 -0.14744E-02 2022 0.131E-01 0.995E-02
DAV: 3 -0.242887452481E+04 0.13590E-03 -0.35040E-04 2076 0.263E-02 0.601E-02
DAV: 4 -0.242887447729E+04 0.47520E-04 -0.30028E-04 2076 0.256E-02 0.246E-02
DAV: 5 -0.242887447665E+04 0.63187E-06 -0.14517E-04 2067 0.122E-02 0.170E-02
DAV: 6 -0.242887447407E+04 0.25870E-05 -0.21270E-05 1284 0.595E-03
12 F= -.24288745E+04 E0= -.24288851E+04 d E =-.339814E-02
trial-energy change: -0.003398 1 .order -0.003393 -0.004825 -0.001960
step: 0.7404(harm= 0.7404) dis= 0.00729 next Energy= -2428.875139 (dE=-0.406E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887467631E+04 -0.19966E-03 -0.31500E-01 1704 0.664E-01 0.151E-01
DAV: 2 -0.242887524490E+04 -0.56859E-03 -0.69750E-03 2049 0.903E-02 0.676E-02
DAV: 3 -0.242887517737E+04 0.67527E-04 -0.16084E-04 2067 0.187E-02 0.407E-02
DAV: 4 -0.242887514866E+04 0.28712E-04 -0.13915E-04 2076 0.194E-02 0.159E-02
DAV: 5 -0.242887514732E+04 0.13318E-05 -0.74588E-05 1950 0.970E-03
13 F= -.24288751E+04 E0= -.24288862E+04 d E =-.407140E-02
curvature: -1.25 expect dE=-0.116E-01 dE for cont linesearch -0.198E-06
trial: gam= 0.83366 g(F)= 0.925E-02 g(S)= 0.000E+00 ort = 0.766E-04 (trialstep = 0.500E+00)
search vector abs. value= 0.351E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887688079E+04 -0.17321E-02 -0.78419E-01 1704 0.105E+00 0.219E-01
DAV: 2 -0.242887830101E+04 -0.14202E-02 -0.17875E-02 2040 0.144E-01 0.114E-01
DAV: 3 -0.242887815092E+04 0.15009E-03 -0.77946E-04 2085 0.310E-02 0.734E-02
DAV: 4 -0.242887810946E+04 0.41460E-04 -0.62816E-04 2184 0.244E-02 0.503E-02
DAV: 5 -0.242887807640E+04 0.33058E-04 -0.30952E-04 2103 0.165E-02 0.157E-02
DAV: 6 -0.242887807484E+04 0.15621E-05 -0.42385E-05 1770 0.916E-03
14 F= -.24288781E+04 E0= -.24288897E+04 d E =-.292751E-02
trial-energy change: -0.002928 1 .order -0.002955 -0.004654 -0.001257
step: 0.6848(harm= 0.6848) dis= 0.00727 next Energy= -2428.878335 (dE=-0.319E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887813368E+04 -0.57279E-04 -0.10749E-01 1704 0.388E-01 0.830E-02
DAV: 2 -0.242887833202E+04 -0.19834E-03 -0.24771E-03 2049 0.537E-02 0.419E-02
DAV: 3 -0.242887830946E+04 0.22559E-04 -0.10695E-04 2076 0.119E-02 0.273E-02
DAV: 4 -0.242887830026E+04 0.91970E-05 -0.91520E-05 1635 0.102E-02
15 F= -.24288783E+04 E0= -.24288903E+04 d E =-.315294E-02
curvature: -1.29 expect dE=-0.953E-02 dE for cont linesearch -0.967E-07
trial: gam= 0.79172 g(F)= 0.738E-02 g(S)= 0.000E+00 ort = 0.513E-04 (trialstep = 0.537E+00)
search vector abs. value= 0.295E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242887978458E+04 -0.14751E-02 -0.64352E-01 1704 0.957E-01 0.214E-01
DAV: 2 -0.242888098975E+04 -0.12052E-02 -0.15669E-02 2049 0.134E-01 0.112E-01
DAV: 3 -0.242888086337E+04 0.12638E-03 -0.10319E-03 2076 0.303E-02 0.741E-02
DAV: 4 -0.242888081801E+04 0.45358E-04 -0.63701E-04 2139 0.222E-02 0.492E-02
DAV: 5 -0.242888079382E+04 0.24194E-04 -0.27800E-04 2049 0.170E-02 0.145E-02
DAV: 6 -0.242888079436E+04 -0.53929E-06 -0.42537E-05 1734 0.869E-03
16 F= -.24288808E+04 E0= -.24288929E+04 d E =-.249409E-02
trial-energy change: -0.002494 1 .order -0.002489 -0.003983 -0.000995
step: 0.7155(harm= 0.7155) dis= 0.00662 next Energy= -2428.880955 (dE=-0.265E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888083434E+04 -0.40523E-04 -0.71488E-02 1704 0.319E-01 0.735E-02
DAV: 2 -0.242888097375E+04 -0.13941E-03 -0.17652E-03 2049 0.450E-02 0.372E-02
DAV: 3 -0.242888095871E+04 0.15042E-04 -0.11072E-04 1905 0.105E-02 0.247E-02
DAV: 4 -0.242888095244E+04 0.62661E-05 -0.76349E-05 1455 0.834E-03
17 F= -.24288810E+04 E0= -.24288930E+04 d E =-.265218E-02
curvature: -1.42 expect dE=-0.969E-02 dE for cont linesearch -0.486E-07
trial: gam= 0.90939 g(F)= 0.682E-02 g(S)= 0.000E+00 ort = 0.317E-04 (trialstep = 0.540E+00)
search vector abs. value= 0.312E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888229273E+04 -0.13340E-02 -0.67177E-01 1704 0.975E-01 0.205E-01
DAV: 2 -0.242888352421E+04 -0.12315E-02 -0.15784E-02 2031 0.134E-01 0.113E-01
DAV: 3 -0.242888340334E+04 0.12088E-03 -0.11045E-03 2085 0.302E-02 0.767E-02
DAV: 4 -0.242888334967E+04 0.53666E-04 -0.66632E-04 2094 0.220E-02 0.486E-02
DAV: 5 -0.242888331240E+04 0.37267E-04 -0.25176E-04 2040 0.189E-02 0.157E-02
DAV: 6 -0.242888330381E+04 0.85908E-05 -0.53710E-05 2013 0.111E-02
18 F= -.24288833E+04 E0= -.24288965E+04 d E =-.235137E-02
trial-energy change: -0.002351 1 .order -0.002378 -0.003698 -0.001058
step: 0.7563(harm= 0.7563) dis= 0.00662 next Energy= -2428.883542 (dE=-0.259E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888331313E+04 -0.72515E-06 -0.10810E-01 1704 0.391E-01 0.866E-02
DAV: 2 -0.242888347956E+04 -0.16643E-03 -0.26695E-03 2031 0.571E-02 0.491E-02
DAV: 3 -0.242888341690E+04 0.62663E-04 -0.27029E-04 2130 0.190E-02 0.398E-02
DAV: 4 -0.242888334909E+04 0.67807E-04 -0.12654E-04 2076 0.161E-02 0.315E-02
DAV: 5 -0.242888326024E+04 0.88853E-04 -0.35716E-05 1887 0.159E-02 0.341E-02
DAV: 6 -0.242888342527E+04 -0.16503E-03 -0.66115E-05 2391 0.334E-02 0.221E-02
DAV: 7 -0.242888350808E+04 -0.82814E-04 -0.27068E-04 2256 0.286E-02 0.190E-02
DAV: 8 -0.242888356367E+04 -0.55588E-04 -0.13296E-04 2166 0.239E-02 0.183E-02
DAV: 9 -0.242888360371E+04 -0.40043E-04 -0.23270E-05 1752 0.230E-02 0.142E-02
DAV: 10 -0.242888364691E+04 -0.43194E-04 -0.74833E-05 2202 0.309E-02 0.122E-02
DAV: 11 -0.242888368289E+04 -0.35985E-04 -0.19571E-04 2013 0.177E-02 0.229E-02
DAV: 12 -0.242888368429E+04 -0.13970E-05 -0.16562E-05 1248 0.400E-03
19 F= -.24288837E+04 E0= -.24288949E+04 d E =-.273185E-02
curvature: -1.73 expect dE=-0.110E-01 dE for cont linesearch -0.488E-05
trial: gam= 0.86518 g(F)= 0.636E-02 g(S)= 0.000E+00 ort = 0.297E-03 (trialstep = 0.583E+00)
search vector abs. value= 0.303E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888450905E+04 -0.82616E-03 -0.80773E-01 1704 0.107E+00 0.238E-01
DAV: 2 -0.242888592389E+04 -0.14148E-02 -0.21015E-02 2040 0.157E-01 0.137E-01
DAV: 3 -0.242888566240E+04 0.26149E-03 -0.26823E-03 2121 0.465E-02 0.985E-02
DAV: 4 -0.242888544991E+04 0.21249E-03 -0.96219E-04 2094 0.323E-02 0.596E-02
DAV: 5 -0.242888505432E+04 0.39559E-03 -0.28541E-04 2247 0.455E-02 0.529E-02
DAV: 6 -0.242888519321E+04 -0.13889E-03 -0.21840E-04 1977 0.187E-02 0.459E-02
DAV: 7 -0.242888522198E+04 -0.28766E-04 -0.33474E-05 1779 0.838E-03 0.441E-02
DAV: 8 -0.242888560258E+04 -0.38060E-03 -0.46744E-04 2688 0.593E-02 0.557E-02
DAV: 9 -0.242888591956E+04 -0.31698E-03 -0.90666E-04 2085 0.518E-02 0.876E-02
DAV: 10 -0.242888596917E+04 -0.49613E-04 -0.32978E-04 1950 0.185E-02 0.106E-01
DAV: 11 -0.242888599377E+04 -0.24595E-04 -0.70634E-06 1509 0.793E-03 0.970E-02
DAV: 12 -0.242888596958E+04 0.24185E-04 -0.30895E-06 1365 0.563E-03 0.102E-01
DAV: 13 -0.242888607692E+04 -0.10734E-03 -0.18332E-05 1797 0.216E-02 0.912E-02
DAV: 14 -0.242888664456E+04 -0.56763E-03 -0.49541E-04 2526 0.858E-02 0.953E-02
DAV: 15 -0.242888644651E+04 0.19804E-03 -0.34332E-04 1950 0.327E-02 0.112E-01
DAV: 16 -0.242888646438E+04 -0.17871E-04 -0.50441E-05 1869 0.608E-03 0.110E-01
DAV: 17 -0.242888656967E+04 -0.10529E-03 -0.33210E-06 1455 0.140E-02 0.109E-01
DAV: 18 -0.242888651981E+04 0.49866E-04 -0.58590E-06 1347 0.602E-03 0.110E-01
DAV: 19 -0.242888632775E+04 0.19206E-03 -0.23723E-05 1761 0.239E-02 0.107E-01
DAV: 20 -0.242888592799E+04 0.39976E-03 -0.40639E-04 2319 0.587E-02 0.982E-02
DAV: 21 -0.242888578685E+04 0.14114E-03 -0.60455E-04 2031 0.387E-02 0.929E-02
DAV: 22 -0.242888582630E+04 -0.39455E-04 -0.17339E-04 1914 0.132E-02 0.826E-02
DAV: 23 -0.242888582810E+04 -0.17914E-05 -0.29433E-06 1068 0.181E-03
20 F= -.24288858E+04 E0= -.24288978E+04 d E =-.214381E-02
trial-energy change: -0.002144 1 .order -0.002157 -0.003861 -0.000453
step: 0.6607(harm= 0.6607) dis= 0.00539 next Energy= -2428.885872 (dE=-0.219E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888581245E+04 0.13859E-04 -0.14267E-02 1716 0.142E-01 0.911E-02
DAV: 2 -0.242888559313E+04 0.21932E-03 -0.83676E-04 2400 0.435E-02 0.596E-02
DAV: 3 -0.242888542874E+04 0.16439E-03 -0.63659E-04 2148 0.344E-02 0.571E-02
DAV: 4 -0.242888525591E+04 0.17282E-03 -0.24743E-04 2238 0.256E-02 0.464E-02
DAV: 5 -0.242888527445E+04 -0.18540E-04 -0.88379E-05 1887 0.885E-03 0.457E-02
DAV: 6 -0.242888545496E+04 -0.18051E-03 -0.78348E-05 2139 0.282E-02 0.415E-02
DAV: 7 -0.242888589768E+04 -0.44272E-03 -0.10300E-03 2535 0.808E-02 0.666E-02
DAV: 8 -0.242888628205E+04 -0.38436E-03 -0.14073E-03 2049 0.534E-02 0.116E-01
DAV: 9 -0.242888642930E+04 -0.14725E-03 -0.20875E-04 2013 0.230E-02 0.131E-01
DAV: 10 -0.242888667275E+04 -0.24346E-03 -0.12309E-04 2229 0.289E-02 0.150E-01
DAV: 11 -0.242888559543E+04 0.10773E-02 -0.78406E-04 2733 0.125E-01 0.113E-01
DAV: 12 -0.242888600065E+04 -0.40522E-03 -0.31486E-04 2022 0.430E-02 0.101E-01
DAV: 13 -0.242888636852E+04 -0.36787E-03 -0.27398E-04 2517 0.489E-02 0.127E-01
DAV: 14 -0.242888665593E+04 -0.28741E-03 -0.46839E-04 2067 0.351E-02 0.152E-01
DAV: 15 -0.242888706431E+04 -0.40838E-03 -0.13598E-04 2634 0.439E-02 0.171E-01
DAV: 16 -0.242888741839E+04 -0.35407E-03 -0.47782E-04 2031 0.342E-02 0.201E-01
DAV: 17 -0.242888758114E+04 -0.16276E-03 -0.12203E-04 2004 0.166E-02 0.217E-01
DAV: 18 -0.242888727280E+04 0.30835E-03 -0.22924E-05 1824 0.221E-02 0.208E-01
DAV: 19 -0.242888707323E+04 0.19957E-03 -0.10676E-04 1995 0.176E-02 0.196E-01
DAV: 20 -0.242888670984E+04 0.36340E-03 -0.98575E-05 2418 0.340E-02 0.180E-01
DAV: 21 -0.242888610896E+04 0.60088E-03 -0.46295E-04 2562 0.672E-02 0.150E-01
DAV: 22 -0.242888576974E+04 0.33921E-03 -0.11253E-03 2184 0.621E-02 0.111E-01
DAV: 23 -0.242888540430E+04 0.36544E-03 -0.37365E-04 2436 0.576E-02 0.978E-02
DAV: 24 -0.242888566599E+04 -0.26169E-03 -0.39387E-04 2067 0.350E-02 0.750E-02
DAV: 25 -0.242888547638E+04 0.18961E-03 0.44904E-06 1590 0.260E-02 0.759E-02
DAV: 26 -0.242888555708E+04 -0.80699E-04 -0.87776E-06 1500 0.109E-02 0.721E-02
DAV: 27 -0.242888545106E+04 0.10602E-03 -0.50631E-06 1518 0.144E-02 0.752E-02
DAV: 28 -0.242888545099E+04 0.70737E-07 -0.22959E-05 1599 0.388E-03
21 F= -.24288855E+04 E0= -.24288991E+04 d E =-.176670E-02
curvature: -1.51 expect dE=-0.984E-02 dE for cont linesearch -0.118E-04
trial: gam= 1.07882 g(F)= 0.652E-02 g(S)= 0.000E+00 ort =-0.486E-03 (trialstep = 0.445E+00)
search vector abs. value= 0.407E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888622302E+04 -0.77196E-03 -0.64170E-01 1704 0.945E-01 0.213E-01
DAV: 2 -0.242888720384E+04 -0.98082E-03 -0.16900E-02 2040 0.139E-01 0.133E-01
DAV: 3 -0.242888689036E+04 0.31349E-03 -0.28287E-03 2157 0.460E-02 0.103E-01
DAV: 4 -0.242888653375E+04 0.35660E-03 -0.83364E-04 2166 0.348E-02 0.786E-02
DAV: 5 -0.242888613804E+04 0.39572E-03 -0.25186E-04 2094 0.310E-02 0.883E-02
DAV: 6 -0.242888686247E+04 -0.72444E-03 -0.34806E-04 2571 0.670E-02 0.538E-02
DAV: 7 -0.242888716914E+04 -0.30666E-03 -0.10672E-03 2202 0.519E-02 0.426E-02
DAV: 8 -0.242888736912E+04 -0.19998E-03 -0.44542E-04 2265 0.416E-02 0.393E-02
DAV: 9 -0.242888752600E+04 -0.15688E-03 -0.84702E-05 2229 0.369E-02 0.364E-02
DAV: 10 -0.242888769285E+04 -0.16685E-03 -0.15834E-04 2148 0.399E-02 0.387E-02
DAV: 11 -0.242888761024E+04 0.82612E-04 -0.22545E-04 2040 0.256E-02 0.486E-02
DAV: 12 -0.242888759664E+04 0.13604E-04 -0.26198E-05 1725 0.508E-03 0.466E-02
DAV: 13 -0.242888760674E+04 -0.10108E-04 -0.24984E-06 1014 0.263E-03 0.454E-02
DAV: 14 -0.242888760332E+04 0.34265E-05 -0.10917E-05 1059 0.484E-03
22 F= -.24288876E+04 E0= -.24288989E+04 d E =-.215233E-02
trial-energy change: -0.002152 1 .order -0.001701 -0.002668 -0.000735
step: 0.5104(harm= 0.6147) dis= 0.00447 next Energy= -2428.887658 (dE=-0.221E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888761923E+04 -0.12485E-04 -0.13762E-02 1716 0.139E-01 0.601E-02
DAV: 2 -0.242888754123E+04 0.77993E-04 -0.71794E-04 2112 0.352E-02 0.377E-02
DAV: 3 -0.242888748491E+04 0.56324E-04 -0.34631E-04 2013 0.192E-02 0.315E-02
DAV: 4 -0.242888741318E+04 0.71730E-04 -0.74368E-05 1950 0.157E-02 0.248E-02
DAV: 5 -0.242888737214E+04 0.41045E-04 -0.48095E-05 1968 0.111E-02 0.254E-02
DAV: 6 -0.242888739116E+04 -0.19020E-04 -0.15118E-05 1419 0.489E-03 0.279E-02
DAV: 7 -0.242888740862E+04 -0.17468E-04 -0.22112E-06 1302 0.405E-03 0.282E-02
DAV: 8 -0.242888776437E+04 -0.35574E-03 -0.36258E-04 2724 0.998E-02 0.349E-02
DAV: 9 -0.242888795735E+04 -0.19298E-03 -0.10220E-03 1986 0.330E-02 0.483E-02
DAV: 10 -0.242888778023E+04 0.17711E-03 -0.12863E-04 2085 0.349E-02 0.459E-02
DAV: 11 -0.242888707333E+04 0.70690E-03 -0.80247E-04 2598 0.124E-01 0.645E-02
DAV: 12 -0.242888678394E+04 0.28939E-03 -0.17193E-03 2049 0.599E-02 0.768E-02
DAV: 13 -0.242888715948E+04 -0.37554E-03 -0.43597E-04 2067 0.446E-02 0.483E-02
DAV: 14 -0.242888741579E+04 -0.25632E-03 -0.30830E-04 2265 0.534E-02 0.297E-02
DAV: 15 -0.242888767254E+04 -0.25674E-03 -0.49385E-04 2301 0.710E-02 0.257E-02
DAV: 16 -0.242888792684E+04 -0.25430E-03 -0.83370E-04 2148 0.515E-02 0.358E-02
DAV: 17 -0.242888831090E+04 -0.38406E-03 -0.11883E-04 2463 0.625E-02 0.522E-02
DAV: 18 -0.242888897446E+04 -0.66356E-03 -0.63225E-04 2283 0.742E-02 0.771E-02
DAV: 19 -0.242888833630E+04 0.63816E-03 -0.65783E-04 2157 0.706E-02 0.753E-02
DAV: 20 -0.242888784027E+04 0.49604E-03 -0.66091E-04 2508 0.723E-02 0.552E-02
DAV: 21 -0.242888787816E+04 -0.37887E-04 -0.47029E-04 1887 0.173E-02 0.391E-02
DAV: 22 -0.242888779355E+04 0.84601E-04 -0.91684E-06 1581 0.169E-02 0.372E-02
DAV: 23 -0.242888753492E+04 0.25863E-03 -0.18944E-04 2544 0.547E-02 0.356E-02
DAV: 24 -0.242888720057E+04 0.33435E-03 -0.50156E-04 2346 0.675E-02 0.474E-02
DAV: 25 -0.242888713579E+04 0.64784E-04 -0.72774E-04 2040 0.320E-02 0.435E-02
DAV: 26 -0.242888710341E+04 0.32377E-04 -0.59578E-05 1878 0.971E-03 0.474E-02
DAV: 27 -0.242888710080E+04 0.26115E-05 -0.59312E-06 1122 0.254E-03
23 F= -.24288871E+04 E0= -.24289017E+04 d E =-.164981E-02
curvature: -1.30 expect dE=-0.638E-02 dE for cont linesearch -0.651E-04
ZBRENT: increasing intervall
opt : 0.6405 next Energy= -2428.887258 (dE=-0.181E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888712062E+04 -0.17207E-04 -0.54753E-02 1704 0.276E-01 0.760E-02
DAV: 2 -0.242888700300E+04 0.11762E-03 -0.15981E-03 2085 0.484E-02 0.619E-02
DAV: 3 -0.242888681853E+04 0.18448E-03 -0.38302E-04 2040 0.246E-02 0.616E-02
DAV: 4 -0.242888691498E+04 -0.96452E-04 -0.71756E-05 1977 0.118E-02 0.593E-02
DAV: 5 -0.242888708270E+04 -0.16773E-03 -0.80658E-05 2085 0.244E-02 0.492E-02
DAV: 6 -0.242888743700E+04 -0.35429E-03 -0.48746E-04 2562 0.725E-02 0.381E-02
DAV: 7 -0.242888774797E+04 -0.31097E-03 -0.11772E-03 2364 0.766E-02 0.516E-02
DAV: 8 -0.242888784842E+04 -0.10045E-03 -0.83826E-04 1923 0.281E-02 0.818E-02
DAV: 9 -0.242888784227E+04 0.61461E-05 -0.85731E-06 1509 0.324E-03
24 F= -.24288878E+04 E0= -.24288989E+04 d E =-.239128E-02
curvature: -3.13 expect dE=-0.214E-01 dE for cont linesearch -0.216E-06
trial: gam= 0.90898 g(F)= 0.682E-02 g(S)= 0.000E+00 ort =-0.530E-04 (trialstep = 0.484E+00)
search vector abs. value= 0.403E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888873170E+04 -0.88328E-03 -0.79719E-01 1704 0.106E+00 0.246E-01
DAV: 2 -0.242888991498E+04 -0.11833E-02 -0.18523E-02 2040 0.153E-01 0.130E-01
DAV: 3 -0.242888967135E+04 0.24363E-03 -0.12714E-03 2049 0.490E-02 0.803E-02
DAV: 4 -0.242888941318E+04 0.25817E-03 -0.26546E-04 2022 0.347E-02 0.548E-02
DAV: 5 -0.242888914653E+04 0.26665E-03 -0.39878E-04 2256 0.391E-02 0.507E-02
DAV: 6 -0.242888916197E+04 -0.15438E-04 -0.24433E-04 1932 0.157E-02 0.503E-02
DAV: 7 -0.242888916059E+04 0.13773E-05 -0.23711E-06 1086 0.179E-03
25 F= -.24288892E+04 E0= -.24289041E+04 d E =-.131832E-02
trial-energy change: -0.001318 1 .order -0.002059 -0.003281 -0.000837
step: 0.6501(harm= 0.6501) dis= 0.00505 next Energy= -2428.890044 (dE=-0.220E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242888910610E+04 0.55867E-04 -0.93636E-02 1716 0.362E-01 0.107E-01
DAV: 2 -0.242888868585E+04 0.42025E-03 -0.21759E-03 2103 0.738E-02 0.102E-01
DAV: 3 -0.242888841430E+04 0.27155E-03 -0.86313E-04 2049 0.361E-02 0.958E-02
DAV: 4 -0.242888830993E+04 0.10437E-03 -0.55662E-05 1806 0.903E-03 0.100E-01
DAV: 5 -0.242888916485E+04 -0.85492E-03 -0.37525E-04 2427 0.556E-02 0.783E-02
DAV: 6 -0.242888966457E+04 -0.49972E-03 -0.10081E-03 2283 0.672E-02 0.624E-02
DAV: 7 -0.242889001500E+04 -0.35043E-03 -0.97593E-04 2112 0.570E-02 0.558E-02
DAV: 8 -0.242889031896E+04 -0.30395E-03 -0.30357E-04 2247 0.504E-02 0.574E-02
DAV: 9 -0.242889062984E+04 -0.31089E-03 -0.36768E-04 2085 0.458E-02 0.633E-02
DAV: 10 -0.242889073768E+04 -0.10784E-03 -0.27683E-04 2049 0.200E-02 0.647E-02
DAV: 11 -0.242889070993E+04 0.27753E-04 -0.10360E-05 1329 0.591E-03 0.651E-02
DAV: 12 -0.242888948745E+04 0.12225E-02 -0.95130E-04 2904 0.160E-01 0.116E-01
DAV: 13 -0.242888963986E+04 -0.15241E-03 -0.22420E-03 1932 0.373E-02 0.121E-01
DAV: 14 -0.242888960977E+04 0.30093E-04 -0.46049E-05 2058 0.872E-03 0.124E-01
DAV: 15 -0.242888958496E+04 0.24802E-04 -0.16351E-05 1419 0.602E-03 0.129E-01
DAV: 16 -0.242888957481E+04 0.10151E-04 -0.25765E-04 2265 0.293E-02 0.184E-01
DAV: 17 -0.242888957960E+04 -0.47838E-05 -0.22638E-04 2040 0.207E-02 0.224E-01
DAV: 18 -0.242888954534E+04 0.34251E-04 -0.49788E-05 1995 0.135E-02 0.195E-01
DAV: 19 -0.242888936636E+04 0.17899E-03 -0.51659E-04 1905 0.258E-02 0.103E-01
DAV: 20 -0.242888897752E+04 0.38884E-03 -0.27042E-04 2067 0.304E-02 0.921E-02
DAV: 21 -0.242888930860E+04 -0.33109E-03 -0.24543E-04 2085 0.247E-02 0.105E-01
DAV: 22 -0.242888977181E+04 -0.46321E-03 -0.29810E-04 2067 0.324E-02 0.163E-01
DAV: 23 -0.242889002025E+04 -0.24843E-03 -0.99923E-04 2859 0.989E-02 0.506E-02
DAV: 24 -0.242889041172E+04 -0.39147E-03 -0.14771E-03 2067 0.611E-02 0.556E-02
DAV: 25 -0.242889075204E+04 -0.34032E-03 -0.13312E-04 2202 0.452E-02 0.583E-02
DAV: 26 -0.242889098885E+04 -0.23681E-03 -0.41808E-04 2058 0.306E-02 0.754E-02
DAV: 27 -0.242889093082E+04 0.58036E-04 -0.85748E-05 1986 0.108E-02 0.814E-02
DAV: 28 -0.242889092463E+04 0.61818E-05 -0.46349E-06 1032 0.211E-03
26 F= -.24288909E+04 E0= -.24289008E+04 d E =-.308236E-02
curvature: -1.94 expect dE=-0.123E-01 dE for cont linesearch -0.512E-04
trial: gam= 0.73783 g(F)= 0.637E-02 g(S)= 0.000E+00 ort = 0.103E-02 (trialstep = 0.518E+00)
search vector abs. value= 0.299E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889180324E+04 -0.87242E-03 -0.70348E-01 1704 0.998E-01 0.236E-01
DAV: 2 -0.242889254848E+04 -0.74525E-03 -0.16892E-02 2049 0.155E-01 0.132E-01
DAV: 3 -0.242889207418E+04 0.47431E-03 -0.16059E-03 2040 0.629E-02 0.854E-02
DAV: 4 -0.242889159671E+04 0.47746E-03 -0.59518E-04 2058 0.513E-02 0.726E-02
DAV: 5 -0.242889106149E+04 0.53522E-03 -0.80798E-04 2337 0.560E-02 0.610E-02
DAV: 6 -0.242889101008E+04 0.51415E-04 -0.52665E-04 1995 0.250E-02 0.649E-02
DAV: 7 -0.242889105036E+04 -0.40285E-04 -0.17045E-05 1437 0.480E-03 0.688E-02
DAV: 8 -0.242889179725E+04 -0.74689E-03 -0.29421E-04 2373 0.535E-02 0.121E-01
DAV: 9 -0.242889304770E+04 -0.12505E-02 -0.11330E-03 2400 0.117E-01 0.192E-01
DAV: 10 -0.242889450828E+04 -0.14606E-02 -0.21843E-03 2211 0.100E-01 0.250E-01
DAV: 11 -0.242889429474E+04 0.21354E-03 -0.19084E-03 1923 0.433E-02 0.189E-01
DAV: 12 -0.242889294439E+04 0.13503E-02 -0.37788E-04 2409 0.846E-02 0.141E-01
DAV: 13 -0.242889139478E+04 0.15496E-02 -0.16868E-03 2364 0.126E-01 0.934E-02
DAV: 14 -0.242889028451E+04 0.11103E-02 -0.24722E-03 2220 0.103E-01 0.110E-01
DAV: 15 -0.242889038535E+04 -0.10084E-03 -0.14450E-03 1914 0.375E-02 0.111E-01
DAV: 16 -0.242889033850E+04 0.46851E-04 -0.19148E-05 1734 0.584E-03 0.112E-01
DAV: 17 -0.242889034937E+04 -0.10863E-04 -0.69511E-06 1122 0.284E-03 0.112E-01
DAV: 18 -0.242889054108E+04 -0.19171E-03 -0.30470E-06 1446 0.119E-02 0.108E-01
DAV: 19 -0.242889119347E+04 -0.65239E-03 -0.13825E-04 2229 0.461E-02 0.116E-01
DAV: 20 -0.242889196039E+04 -0.76692E-03 -0.39073E-04 2175 0.652E-02 0.161E-01
DAV: 21 -0.242889265620E+04 -0.69581E-03 -0.58066E-04 2112 0.593E-02 0.204E-01
DAV: 22 -0.242889264618E+04 0.10019E-04 -0.48995E-04 1905 0.215E-02 0.175E-01
DAV: 23 -0.242889264244E+04 0.37370E-05 -0.72811E-06 1410 0.280E-03
27 F= -.24288926E+04 E0= -.24289035E+04 d E =-.171781E-02
trial-energy change: -0.001718 1 .order -0.002003 -0.003691 -0.000314
step: 0.6494(harm= 0.5657) dis= 0.00333 next Energy= -2428.892678 (dE=-0.175E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889259375E+04 0.52434E-04 -0.45694E-02 1710 0.254E-01 0.191E-01
DAV: 2 -0.242889205001E+04 0.54374E-03 -0.17817E-03 2049 0.541E-02 0.900E-02
DAV: 3 -0.242889141504E+04 0.63497E-03 -0.44175E-04 2337 0.570E-02 0.631E-02
DAV: 4 -0.242889099545E+04 0.41960E-03 -0.64847E-04 2121 0.454E-02 0.655E-02
DAV: 5 -0.242889106583E+04 -0.70384E-04 -0.25463E-04 1914 0.163E-02 0.718E-02
DAV: 6 -0.242889094971E+04 0.11612E-03 -0.25485E-05 1716 0.772E-03 0.671E-02
DAV: 7 -0.242889113976E+04 -0.19006E-03 -0.21013E-04 2391 0.273E-02 0.771E-02
DAV: 8 -0.242889154393E+04 -0.40417E-03 -0.19925E-04 2355 0.395E-02 0.884E-02
DAV: 9 -0.242889429474E+04 -0.27508E-02 -0.42166E-03 2814 0.209E-01 0.276E-01
DAV: 10 -0.242889571738E+04 -0.14226E-02 -0.69650E-03 2013 0.857E-02 0.388E-01
DAV: 11 -0.242889501722E+04 0.70016E-03 -0.30506E-04 2094 0.414E-02 0.383E-01
DAV: 12 -0.242889711902E+04 -0.21018E-02 -0.27203E-04 2706 0.825E-02 0.466E-01
DAV: 13 -0.242889237331E+04 0.47457E-02 -0.22916E-03 3084 0.212E-01 0.279E-01
DAV: 14 -0.242889177150E+04 0.60182E-03 -0.45450E-03 2049 0.901E-02 0.260E-01
DAV: 15 -0.242889221833E+04 -0.44683E-03 -0.66963E-04 1977 0.345E-02 0.236E-01
DAV: 16 -0.242889152192E+04 0.69641E-03 -0.37342E-05 2121 0.528E-02 0.218E-01
DAV: 17 -0.242889128749E+04 0.23443E-03 -0.32082E-04 2067 0.232E-02 0.210E-01
DAV: 18 -0.242889129338E+04 -0.58850E-05 -0.76524E-05 1833 0.891E-03
28 F= -.24288913E+04 E0= -.24289051E+04 d E =-.368744E-03
curvature: 2.40 expect dE= 0.286E-01 dE for cont linesearch 0.306E-03
ZBRENT: interpolating
opt : 0.5488 next Energy= -2428.892652 (dE=-0.173E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889158370E+04 -0.29620E-03 -0.26408E-02 1716 0.195E-01 0.190E-01
DAV: 2 -0.242889060301E+04 0.98069E-03 -0.22339E-03 2724 0.843E-02 0.136E-01
DAV: 3 -0.242888960701E+04 0.99600E-03 -0.25536E-03 2175 0.759E-02 0.152E-01
DAV: 4 -0.242888923958E+04 0.36743E-03 -0.81524E-04 2013 0.335E-02 0.142E-01
DAV: 5 -0.242888919546E+04 0.44118E-04 -0.53984E-05 1815 0.702E-03 0.141E-01
DAV: 6 -0.242888991476E+04 -0.71930E-03 -0.26573E-04 2058 0.251E-02 0.122E-01
DAV: 7 -0.242889171283E+04 -0.17981E-02 -0.18143E-03 2787 0.167E-01 0.107E-01
DAV: 8 -0.242889231424E+04 -0.60142E-03 -0.36878E-03 2004 0.583E-02 0.872E-02
DAV: 9 -0.242889259705E+04 -0.28281E-03 -0.88538E-05 2067 0.221E-02 0.101E-01
DAV: 10 -0.242889267276E+04 -0.75707E-04 -0.78994E-05 1977 0.101E-02 0.981E-02
DAV: 11 -0.242889201656E+04 0.65620E-03 -0.14187E-04 2256 0.535E-02 0.827E-02
DAV: 12 -0.242889049624E+04 0.15203E-02 -0.92846E-04 2328 0.117E-01 0.139E-01
DAV: 13 -0.242888681959E+04 0.36767E-02 -0.23844E-03 2319 0.153E-01 0.309E-01
DAV: 14 -0.242888929318E+04 -0.24736E-02 -0.22748E-03 2040 0.878E-02 0.164E-01
DAV: 15 -0.242888994113E+04 -0.64795E-03 -0.38049E-04 2328 0.357E-02 0.152E-01
DAV: 16 -0.242889076102E+04 -0.81989E-03 -0.32198E-04 2670 0.597E-02 0.137E-01
DAV: 17 -0.242889168693E+04 -0.92591E-03 -0.24766E-04 2454 0.913E-02 0.891E-02
DAV: 18 -0.242889197849E+04 -0.29156E-03 -0.10619E-03 2031 0.343E-02 0.988E-02
DAV: 19 -0.242889193975E+04 0.38733E-04 -0.75011E-05 1950 0.959E-03 0.108E-01
DAV: 20 -0.242889205040E+04 -0.11065E-03 -0.12462E-05 1563 0.123E-02 0.946E-02
DAV: 21 -0.242889252736E+04 -0.47696E-03 -0.13745E-04 2211 0.475E-02 0.752E-02
DAV: 22 -0.242889333461E+04 -0.80726E-03 -0.44221E-04 2337 0.713E-02 0.852E-02
DAV: 23 -0.242889339663E+04 -0.62015E-04 -0.55962E-04 1896 0.200E-02 0.992E-02
DAV: 24 -0.242889342075E+04 -0.24125E-04 -0.65773E-06 1491 0.310E-03 0.992E-02
DAV: 25 -0.242889341815E+04 0.26028E-05 -0.16215E-06 1059 0.123E-03
29 F= -.24288934E+04 E0= -.24289030E+04 d E =-.249351E-02
curvature: -0.07 expect dE=-0.359E-03 dE for cont linesearch -0.991E-06
trial: gam= 0.80305 g(F)= 0.484E-02 g(S)= 0.000E+00 ort = 0.632E-03 (trialstep = 0.524E+00)
search vector abs. value= 0.251E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889438476E+04 -0.96401E-03 -0.58374E-01 1704 0.909E-01 0.214E-01
DAV: 2 -0.242889462656E+04 -0.24181E-03 -0.13960E-02 2049 0.146E-01 0.120E-01
DAV: 3 -0.242889416184E+04 0.46473E-03 -0.25866E-03 2040 0.654E-02 0.895E-02
DAV: 4 -0.242889377097E+04 0.39086E-03 -0.90863E-04 2229 0.427E-02 0.649E-02
DAV: 5 -0.242889309341E+04 0.67756E-03 -0.38516E-04 2292 0.562E-02 0.611E-02
DAV: 6 -0.242889282576E+04 0.26765E-03 -0.59092E-04 2058 0.335E-02 0.635E-02
DAV: 7 -0.242889331388E+04 -0.48811E-03 -0.22483E-04 2328 0.400E-02 0.712E-02
DAV: 8 -0.242889472285E+04 -0.14090E-02 -0.12402E-03 2598 0.143E-01 0.102E-01
DAV: 9 -0.242889519427E+04 -0.47142E-03 -0.23605E-03 1995 0.442E-02 0.120E-01
DAV: 10 -0.242889506461E+04 0.12966E-03 -0.12923E-04 2058 0.149E-02 0.119E-01
DAV: 11 -0.242889439634E+04 0.66826E-03 -0.92218E-05 2265 0.545E-02 0.115E-01
DAV: 12 -0.242889166462E+04 0.27317E-02 -0.17081E-03 2634 0.199E-01 0.186E-01
DAV: 13 -0.242889118768E+04 0.47694E-03 -0.35644E-03 1995 0.621E-02 0.199E-01
DAV: 14 -0.242889148476E+04 -0.29708E-03 -0.34978E-04 1959 0.215E-02 0.181E-01
DAV: 15 -0.242889189740E+04 -0.41263E-03 -0.28906E-05 1752 0.224E-02 0.161E-01
DAV: 16 -0.242889304721E+04 -0.11498E-02 -0.42447E-04 2823 0.857E-02 0.115E-01
DAV: 17 -0.242889343006E+04 -0.38285E-03 -0.95642E-04 2040 0.388E-02 0.120E-01
DAV: 18 -0.242889345492E+04 -0.24863E-04 -0.14744E-04 1914 0.121E-02 0.125E-01
DAV: 19 -0.242889351812E+04 -0.63201E-04 -0.20698E-06 1428 0.603E-03 0.123E-01
DAV: 20 -0.242889354982E+04 -0.31700E-04 -0.12674E-05 1158 0.411E-03 0.127E-01
DAV: 21 -0.242889355043E+04 -0.60524E-06 -0.41312E-06 960 0.230E-03
30 F= -.24288936E+04 E0= -.24289061E+04 d E =-.132277E-03
trial-energy change: -0.000132 1 .order -0.001896 -0.002803 -0.000989
step: 0.8095(harm= 0.8095) dis= 0.00357 next Energy= -2428.895584 (dE=-0.217E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889355373E+04 -0.39097E-05 -0.17381E-01 1704 0.496E-01 0.167E-01
DAV: 2 -0.242889303912E+04 0.51461E-03 -0.53843E-03 2094 0.103E-01 0.104E-01
DAV: 3 -0.242889237340E+04 0.66572E-03 -0.23601E-03 2040 0.671E-02 0.108E-01
DAV: 4 -0.242889201684E+04 0.35656E-03 -0.49861E-04 2103 0.293E-02 0.108E-01
DAV: 5 -0.242889270892E+04 -0.69208E-03 -0.14550E-04 2292 0.352E-02 0.906E-02
DAV: 6 -0.242889388540E+04 -0.11765E-02 -0.15720E-03 2688 0.114E-01 0.801E-02
DAV: 7 -0.242889461719E+04 -0.73179E-03 -0.23607E-03 2031 0.721E-02 0.971E-02
DAV: 8 -0.242889489935E+04 -0.28216E-03 -0.58899E-04 2058 0.312E-02 0.986E-02
DAV: 9 -0.242889576760E+04 -0.86825E-03 -0.22764E-04 2418 0.633E-02 0.114E-01
DAV: 10 -0.242889465915E+04 0.11085E-02 -0.25498E-04 2472 0.806E-02 0.101E-01
DAV: 11 -0.242889136992E+04 0.32892E-02 -0.32579E-03 2742 0.216E-01 0.171E-01
DAV: 12 -0.242888742603E+04 0.39439E-02 -0.65926E-03 2121 0.146E-01 0.310E-01
DAV: 13 -0.242888866384E+04 -0.12378E-02 -0.29469E-03 1932 0.561E-02 0.252E-01
DAV: 14 -0.242888877601E+04 -0.11217E-03 -0.81756E-05 1986 0.971E-03 0.248E-01
DAV: 15 -0.242888845784E+04 0.31818E-03 -0.25023E-05 1599 0.810E-03 0.260E-01
DAV: 16 -0.242888790725E+04 0.55059E-03 -0.39446E-04 2004 0.262E-02 0.295E-01
DAV: 17 -0.242888797043E+04 -0.63181E-04 -0.15281E-04 2049 0.189E-02 0.304E-01
DAV: 18 -0.242888940289E+04 -0.14325E-02 -0.18989E-04 2238 0.397E-02 0.253E-01
DAV: 19 -0.242888957342E+04 -0.17052E-03 -0.20053E-04 1932 0.148E-02 0.268E-01
DAV: 20 -0.242888977677E+04 -0.20335E-03 -0.32985E-05 2022 0.160E-02 0.245E-01
DAV: 21 -0.242888988902E+04 -0.11226E-03 -0.44068E-05 2004 0.174E-02 0.231E-01
DAV: 22 -0.242889013420E+04 -0.24518E-03 -0.34892E-05 1941 0.106E-02 0.219E-01
DAV: 23 -0.242889113781E+04 -0.10036E-02 -0.11703E-04 2256 0.375E-02 0.172E-01
DAV: 24 -0.242889263886E+04 -0.15010E-02 -0.41502E-04 2625 0.936E-02 0.118E-01
DAV: 25 -0.242889342423E+04 -0.78537E-03 -0.15045E-03 2040 0.634E-02 0.144E-01
DAV: 26 -0.242889348360E+04 -0.59373E-04 -0.44089E-04 1887 0.215E-02 0.163E-01
DAV: 27 -0.242889358474E+04 -0.10114E-03 -0.48181E-06 1455 0.722E-03 0.161E-01
DAV: 28 -0.242889349465E+04 0.90089E-04 -0.15905E-06 1293 0.686E-03 0.161E-01
DAV: 29 -0.242889380439E+04 -0.30974E-03 -0.80985E-05 2427 0.440E-02 0.163E-01
DAV: 30 -0.242889402438E+04 -0.21998E-03 -0.32054E-04 2310 0.360E-02 0.155E-01
DAV: 31 -0.242889418941E+04 -0.16504E-03 -0.19864E-04 2022 0.256E-02 0.145E-01
DAV: 32 -0.242889439061E+04 -0.20119E-03 -0.46006E-05 2256 0.270E-02 0.143E-01
DAV: 33 -0.242889457551E+04 -0.18490E-03 -0.57939E-05 1950 0.244E-02 0.132E-01
DAV: 34 -0.242889476435E+04 -0.18884E-03 -0.72089E-05 2004 0.217E-02 0.122E-01
DAV: 35 -0.242889496449E+04 -0.20014E-03 -0.92257E-05 2013 0.197E-02 0.130E-01
DAV: 36 -0.242889504784E+04 -0.83355E-04 -0.49227E-05 1941 0.105E-02 0.138E-01
DAV: 37 -0.242889518773E+04 -0.13989E-03 -0.57342E-06 1500 0.126E-02 0.136E-01
DAV: 38 -0.242889552224E+04 -0.33451E-03 -0.58668E-05 2031 0.282E-02 0.137E-01
DAV: 39 -0.242889625253E+04 -0.73029E-03 -0.19362E-04 2274 0.515E-02 0.149E-01
DAV: 40 -0.242889608664E+04 0.16589E-03 -0.22041E-04 1941 0.172E-02 0.161E-01
DAV: 41 -0.242889599574E+04 0.90901E-04 -0.75352E-06 1464 0.702E-03 0.161E-01
DAV: 42 -0.242889599853E+04 -0.27920E-05 -0.85383E-06 1041 0.294E-03
31 F= -.24288960E+04 E0= -.24289054E+04 d E =-.258038E-02
curvature: -1.90 expect dE=-0.107E-01 dE for cont linesearch -0.108E-04
trial: gam= 1.14792 g(F)= 0.565E-02 g(S)= 0.000E+00 ort = 0.379E-03 (trialstep = 0.368E+00)
search vector abs. value= 0.396E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889701322E+04 -0.10175E-02 -0.44136E-01 1704 0.792E-01 0.226E-01
DAV: 2 -0.242889661836E+04 0.39486E-03 -0.12215E-02 2121 0.146E-01 0.139E-01
DAV: 3 -0.242889616936E+04 0.44900E-03 -0.45110E-03 2022 0.749E-02 0.106E-01
DAV: 4 -0.242889570099E+04 0.46837E-03 -0.11489E-03 2211 0.465E-02 0.639E-02
DAV: 5 -0.242889497333E+04 0.72766E-03 -0.34879E-04 2247 0.575E-02 0.640E-02
DAV: 6 -0.242889498913E+04 -0.15797E-04 -0.49606E-04 1941 0.209E-02 0.620E-02
DAV: 7 -0.242889497989E+04 0.92351E-05 -0.90616E-06 1482 0.347E-03
32 F= -.24288950E+04 E0= -.24289091E+04 d E =0.101864E-02
trial-energy change: 0.001019 1 .order -0.001669 -0.002239 -0.001099
step: 0.7236(harm= 0.7236) dis= 0.00417 next Energy= -2428.898198 (dE=-0.220E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889442134E+04 0.56779E-03 -0.41242E-01 1704 0.767E-01 0.186E-01
DAV: 2 -0.242889382667E+04 0.59467E-03 -0.10030E-02 2058 0.134E-01 0.159E-01
DAV: 3 -0.242889281054E+04 0.10161E-02 -0.21700E-03 2049 0.621E-02 0.170E-01
DAV: 4 -0.242889374110E+04 -0.93056E-03 -0.46844E-04 2139 0.351E-02 0.147E-01
DAV: 5 -0.242889546372E+04 -0.17226E-02 -0.13627E-03 2679 0.115E-01 0.100E-01
DAV: 6 -0.242889634188E+04 -0.87816E-03 -0.40629E-03 2040 0.853E-02 0.104E-01
DAV: 7 -0.242889728372E+04 -0.94184E-03 -0.67526E-04 2625 0.892E-02 0.990E-02
DAV: 8 -0.242889917777E+04 -0.18941E-02 -0.14953E-03 2373 0.131E-01 0.140E-01
DAV: 9 -0.242889900115E+04 0.17662E-03 -0.22376E-03 1932 0.484E-02 0.170E-01
DAV: 10 -0.242889868505E+04 0.31610E-03 -0.71076E-05 2040 0.207E-02 0.157E-01
DAV: 11 -0.242889596127E+04 0.27238E-02 -0.26876E-03 3093 0.197E-01 0.101E-01
DAV: 12 -0.242889523772E+04 0.72355E-03 -0.67600E-03 2067 0.120E-01 0.125E-01
DAV: 13 -0.242889507168E+04 0.16604E-03 -0.16593E-03 2013 0.461E-02 0.160E-01
DAV: 14 -0.242889488173E+04 0.18995E-03 -0.54725E-05 2040 0.123E-02 0.162E-01
DAV: 15 -0.242889513281E+04 -0.25108E-03 -0.19289E-05 1815 0.152E-02 0.159E-01
DAV: 16 -0.242889743013E+04 -0.22973E-02 -0.19477E-03 2895 0.246E-01 0.121E-01
DAV: 17 -0.242889916095E+04 -0.17308E-02 -0.70203E-03 2049 0.109E-01 0.127E-01
DAV: 18 -0.242889968375E+04 -0.52280E-03 -0.16322E-03 2031 0.454E-02 0.135E-01
DAV: 19 -0.242890030052E+04 -0.61677E-03 -0.86546E-05 2211 0.295E-02 0.146E-01
DAV: 20 -0.242890081488E+04 -0.51436E-03 -0.11898E-04 2157 0.240E-02 0.156E-01
DAV: 21 -0.242889721940E+04 0.35955E-02 -0.16156E-03 2571 0.186E-01 0.108E-01
DAV: 22 -0.242889642070E+04 0.79870E-03 -0.32409E-03 2040 0.846E-02 0.856E-02
DAV: 23 -0.242889580938E+04 0.61133E-03 -0.10444E-03 2355 0.666E-02 0.830E-02
DAV: 24 -0.242889576867E+04 0.40705E-04 -0.42733E-04 1968 0.218E-02 0.813E-02
DAV: 25 -0.242889583710E+04 -0.68431E-04 -0.11087E-05 1491 0.898E-03 0.817E-02
DAV: 26 -0.242889571242E+04 0.12469E-03 -0.68433E-05 2031 0.120E-02 0.990E-02
DAV: 27 -0.242889503303E+04 0.67938E-03 -0.93220E-05 2274 0.475E-02 0.135E-01
DAV: 28 -0.242889472314E+04 0.30990E-03 -0.24308E-04 1986 0.226E-02 0.144E-01
DAV: 29 -0.242889476403E+04 -0.40889E-04 -0.61387E-05 1860 0.801E-03 0.135E-01
DAV: 30 -0.242889479612E+04 -0.32092E-04 -0.10982E-06 1032 0.245E-03 0.135E-01
DAV: 31 -0.242889499155E+04 -0.19544E-03 -0.32313E-06 1464 0.124E-02 0.129E-01
DAV: 32 -0.242889551835E+04 -0.52680E-03 -0.12679E-04 2310 0.384E-02 0.121E-01
DAV: 33 -0.242889603039E+04 -0.51204E-03 -0.23914E-04 2283 0.444E-02 0.113E-01
DAV: 34 -0.242889618667E+04 -0.15628E-03 -0.29904E-04 2004 0.200E-02 0.125E-01
DAV: 35 -0.242889632366E+04 -0.13699E-03 -0.38039E-06 1509 0.126E-02 0.120E-01
DAV: 36 -0.242889643245E+04 -0.10878E-03 -0.25097E-05 1716 0.108E-02 0.118E-01
DAV: 37 -0.242889647552E+04 -0.43071E-04 -0.22429E-05 1563 0.609E-03 0.122E-01
DAV: 38 -0.242889649511E+04 -0.19597E-04 -0.15899E-06 1032 0.239E-03 0.122E-01
DAV: 39 -0.242889653086E+04 -0.35747E-04 -0.93793E-07 1239 0.348E-03 0.121E-01
DAV: 40 -0.242889651442E+04 0.16442E-04 -0.14637E-06 978 0.191E-03 0.123E-01
DAV: 41 -0.242889650510E+04 0.93229E-05 -0.17838E-07 924 0.804E-04
33 F= -.24288965E+04 E0= -.24289083E+04 d E =-.506567E-03
curvature: -2.36 expect dE=-0.133E-01 dE for cont linesearch -0.179E-04
trial: gam= 0.89432 g(F)= 0.563E-02 g(S)= 0.000E+00 ort = 0.549E-03 (trialstep = 0.439E+00)
search vector abs. value= 0.383E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889731458E+04 -0.80016E-03 -0.57614E-01 1704 0.905E-01 0.227E-01
DAV: 2 -0.242889773303E+04 -0.41846E-03 -0.14990E-02 2058 0.144E-01 0.136E-01
DAV: 3 -0.242889722751E+04 0.50552E-03 -0.29543E-03 2040 0.637E-02 0.114E-01
DAV: 4 -0.242889665065E+04 0.57686E-03 -0.11172E-03 2238 0.465E-02 0.927E-02
DAV: 5 -0.242889621920E+04 0.43145E-03 -0.38180E-04 2031 0.311E-02 0.101E-01
DAV: 6 -0.242889726184E+04 -0.10426E-02 -0.41482E-04 2508 0.732E-02 0.774E-02
DAV: 7 -0.242889802645E+04 -0.76461E-03 -0.16479E-03 2436 0.861E-02 0.732E-02
DAV: 8 -0.242889885715E+04 -0.83070E-03 -0.13312E-03 2346 0.882E-02 0.852E-02
DAV: 9 -0.242889994557E+04 -0.10884E-02 -0.70442E-04 2247 0.898E-02 0.111E-01
DAV: 10 -0.242889870936E+04 0.12362E-02 -0.13880E-03 2121 0.100E-01 0.102E-01
DAV: 11 -0.242889738370E+04 0.13257E-02 -0.19410E-03 2418 0.121E-01 0.961E-02
DAV: 12 -0.242889691226E+04 0.47144E-03 -0.25043E-03 2085 0.693E-02 0.899E-02
DAV: 13 -0.242889544105E+04 0.14712E-02 -0.39780E-04 2832 0.860E-02 0.159E-01
DAV: 14 -0.242889646332E+04 -0.10223E-02 -0.36544E-04 2283 0.530E-02 0.109E-01
DAV: 15 -0.242889604303E+04 0.42029E-03 -0.10640E-04 1995 0.252E-02 0.125E-01
DAV: 16 -0.242889640185E+04 -0.35883E-03 -0.48139E-05 2067 0.240E-02 0.107E-01
DAV: 17 -0.242889729743E+04 -0.89558E-03 -0.35697E-04 2787 0.711E-02 0.739E-02
DAV: 18 -0.242889788882E+04 -0.59138E-03 -0.76901E-04 2319 0.592E-02 0.735E-02
DAV: 19 -0.242889816659E+04 -0.27777E-03 -0.49701E-04 2049 0.324E-02 0.834E-02
DAV: 20 -0.242889824713E+04 -0.80541E-04 -0.63619E-05 1896 0.107E-02 0.870E-02
DAV: 21 -0.242889824914E+04 -0.20141E-05 -0.90389E-06 1113 0.321E-03
34 F= -.24288982E+04 E0= -.24289099E+04 d E =-.174404E-02
trial-energy change: -0.001744 1 .order -0.001761 -0.002691 -0.000830
step: 0.6354(harm= 0.6354) dis= 0.00369 next Energy= -2428.898451 (dE=-0.195E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889820631E+04 0.40813E-04 -0.11464E-01 1704 0.404E-01 0.125E-01
DAV: 2 -0.242889790731E+04 0.29900E-03 -0.36474E-03 2112 0.816E-02 0.834E-02
DAV: 3 -0.242889759262E+04 0.31469E-03 -0.15314E-03 2022 0.481E-02 0.746E-02
DAV: 4 -0.242889724165E+04 0.35097E-03 -0.33721E-04 2229 0.330E-02 0.679E-02
DAV: 5 -0.242889753816E+04 -0.29651E-03 -0.13328E-04 2076 0.238E-02 0.630E-02
DAV: 6 -0.242889830845E+04 -0.77028E-03 -0.85526E-04 2859 0.916E-02 0.607E-02
DAV: 7 -0.242889922828E+04 -0.91983E-03 -0.21809E-03 2400 0.986E-02 0.903E-02
DAV: 8 -0.242889923633E+04 -0.80564E-05 -0.12234E-03 1923 0.338E-02 0.114E-01
DAV: 9 -0.242889945710E+04 -0.22077E-03 -0.15087E-04 2112 0.219E-02 0.994E-02
DAV: 10 -0.242889969600E+04 -0.23890E-03 -0.81862E-04 2004 0.300E-02 0.120E-01
DAV: 11 -0.242889955322E+04 0.14278E-03 -0.18806E-04 1950 0.144E-02 0.105E-01
DAV: 12 -0.242889955284E+04 0.37697E-06 -0.52020E-06 1221 0.271E-03
35 F= -.24288996E+04 E0= -.24289095E+04 d E =-.304775E-02
curvature: -1.99 expect dE=-0.125E-01 dE for cont linesearch -0.477E-05
trial: gam= 1.21671 g(F)= 0.627E-02 g(S)= 0.000E+00 ort =-0.303E-03 (trialstep = 0.295E+00)
search vector abs. value= 0.622E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889991929E+04 -0.36607E-03 -0.40893E-01 1704 0.768E-01 0.193E-01
DAV: 2 -0.242889998286E+04 -0.63568E-04 -0.12003E-02 2085 0.127E-01 0.122E-01
DAV: 3 -0.242889956695E+04 0.41590E-03 -0.30809E-03 2058 0.517E-02 0.908E-02
DAV: 4 -0.242889909422E+04 0.47273E-03 -0.65394E-04 2121 0.452E-02 0.639E-02
DAV: 5 -0.242889813585E+04 0.95838E-03 -0.40502E-04 2526 0.747E-02 0.776E-02
DAV: 6 -0.242889913577E+04 -0.99992E-03 -0.42354E-04 2454 0.774E-02 0.556E-02
DAV: 7 -0.242889971103E+04 -0.57526E-03 -0.10094E-03 2463 0.616E-02 0.648E-02
DAV: 8 -0.242890090483E+04 -0.11938E-02 -0.78805E-04 2400 0.107E-01 0.895E-02
DAV: 9 -0.242890022991E+04 0.67492E-03 -0.10229E-03 2085 0.635E-02 0.978E-02
DAV: 10 -0.242890064341E+04 -0.41350E-03 -0.10210E-04 2022 0.306E-02 0.932E-02
DAV: 11 -0.242890097782E+04 -0.33441E-03 -0.18888E-04 2040 0.289E-02 0.114E-01
DAV: 12 -0.242889971491E+04 0.12629E-02 -0.11025E-03 2949 0.118E-01 0.970E-02
DAV: 13 -0.242889777062E+04 0.19443E-02 -0.53527E-03 2751 0.196E-01 0.169E-01
DAV: 14 -0.242889827719E+04 -0.50657E-03 -0.47588E-03 1914 0.633E-02 0.226E-01
DAV: 15 -0.242889853076E+04 -0.25356E-03 -0.76694E-05 2157 0.306E-02 0.208E-01
DAV: 16 -0.242890088255E+04 -0.23518E-02 -0.82269E-03 3057 0.354E-01 0.986E-02
DAV: 17 -0.242890450462E+04 -0.36221E-02 -0.18385E-02 2031 0.163E-01 0.239E-01
DAV: 18 -0.242890619104E+04 -0.16864E-02 -0.28363E-03 2139 0.753E-02 0.313E-01
DAV: 19 -0.242890620044E+04 -0.93954E-05 -0.30267E-04 1923 0.185E-02 0.326E-01
DAV: 20 -0.242890656196E+04 -0.36152E-03 -0.52058E-06 1536 0.117E-02 0.333E-01
DAV: 21 -0.242890573322E+04 0.82874E-03 -0.15270E-05 1599 0.252E-02 0.315E-01
DAV: 22 -0.242890176578E+04 0.39674E-02 -0.22210E-03 3075 0.157E-01 0.207E-01
DAV: 23 -0.242889875655E+04 0.30092E-02 -0.70789E-03 2553 0.222E-01 0.106E-01
DAV: 24 -0.242889846463E+04 0.29192E-03 -0.94868E-03 2049 0.132E-01 0.108E-01
DAV: 25 -0.242889787557E+04 0.58906E-03 -0.11483E-03 2049 0.639E-02 0.146E-01
DAV: 26 -0.242889682017E+04 0.10554E-02 -0.10558E-03 2301 0.706E-02 0.202E-01
DAV: 27 -0.242889682733E+04 -0.71599E-05 -0.55542E-04 1905 0.248E-02 0.219E-01
DAV: 28 -0.242889686274E+04 -0.35412E-04 -0.52322E-06 1392 0.305E-03 0.219E-01
DAV: 29 -0.242889686150E+04 0.12401E-05 -0.19390E-06 1023 0.156E-03
36 F= -.24288969E+04 E0= -.24289172E+04 d E =0.269134E-02
trial-energy change: 0.002691 1 .order -0.001070 -0.001739 -0.000400
step: 0.3825(harm= 0.3825) dis= 0.00270 next Energy= -2428.900682 (dE=-0.113E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889738303E+04 -0.52029E-03 -0.36580E-02 1734 0.231E-01 0.221E-01
DAV: 2 -0.242889467868E+04 0.27044E-02 -0.37345E-03 2193 0.840E-02 0.217E-01
DAV: 3 -0.242889370417E+04 0.97451E-03 -0.88726E-04 2040 0.345E-02 0.238E-01
DAV: 4 -0.242889666263E+04 -0.29585E-02 -0.31075E-03 2859 0.103E-01 0.175E-01
DAV: 5 -0.242889873609E+04 -0.20735E-02 -0.32572E-03 2571 0.134E-01 0.156E-01
DAV: 6 -0.242889940464E+04 -0.66855E-03 -0.27196E-03 1977 0.564E-02 0.164E-01
DAV: 7 -0.242889965856E+04 -0.25392E-03 -0.20204E-04 2157 0.306E-02 0.142E-01
DAV: 8 -0.242890064076E+04 -0.98219E-03 -0.75471E-04 2508 0.941E-02 0.121E-01
DAV: 9 -0.242890222602E+04 -0.15853E-02 -0.18290E-03 2310 0.115E-01 0.140E-01
DAV: 10 -0.242890073675E+04 0.14893E-02 -0.10971E-03 2220 0.107E-01 0.116E-01
DAV: 11 -0.242889749941E+04 0.32373E-02 -0.40418E-03 2940 0.240E-01 0.153E-01
DAV: 12 -0.242889841295E+04 -0.91354E-03 -0.36116E-03 1923 0.562E-02 0.139E-01
DAV: 13 -0.242889768487E+04 0.72807E-03 -0.33734E-04 2013 0.373E-02 0.137E-01
DAV: 14 -0.242889612548E+04 0.15594E-02 -0.44747E-04 2247 0.607E-02 0.198E-01
DAV: 15 -0.242889695564E+04 -0.83016E-03 -0.27756E-04 1986 0.331E-02 0.157E-01
DAV: 16 -0.242889828403E+04 -0.13284E-02 -0.42602E-04 2454 0.624E-02 0.116E-01
DAV: 17 -0.242889976919E+04 -0.14852E-02 -0.11032E-03 2265 0.935E-02 0.153E-01
DAV: 18 -0.242890048466E+04 -0.71546E-03 -0.12794E-03 1977 0.364E-02 0.210E-01
DAV: 19 -0.242890058403E+04 -0.99372E-04 -0.45387E-05 2085 0.162E-02 0.212E-01
DAV: 20 -0.242890060900E+04 -0.24968E-04 -0.33900E-05 1770 0.573E-03 0.211E-01
DAV: 21 -0.242890057727E+04 0.31722E-04 -0.18221E-06 1059 0.165E-03 0.208E-01
DAV: 22 -0.242890052178E+04 0.55491E-04 -0.20476E-06 1041 0.243E-03 0.205E-01
DAV: 23 -0.242890026318E+04 0.25861E-03 -0.28482E-04 1941 0.209E-02 0.170E-01
DAV: 24 -0.242890026388E+04 -0.70463E-06 -0.34075E-05 1572 0.682E-03
37 F= -.24289003E+04 E0= -.24289119E+04 d E =-.711037E-03
curvature: -2.02 expect dE=-0.997E-02 dE for cont linesearch -0.116E-03
ZBRENT: increasing intervall
opt : 0.5585 next Energy= -2428.900692 (dE=-0.114E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890030878E+04 -0.45603E-04 -0.14632E-01 1704 0.460E-01 0.184E-01
DAV: 2 -0.242889974272E+04 0.56606E-03 -0.60416E-03 2103 0.928E-02 0.103E-01
DAV: 3 -0.242889923896E+04 0.50376E-03 -0.20118E-03 2211 0.528E-02 0.961E-02
DAV: 4 -0.242889877295E+04 0.46602E-03 -0.79571E-04 2157 0.421E-02 0.772E-02
DAV: 5 -0.242889863669E+04 0.13626E-03 -0.26154E-04 2022 0.197E-02 0.774E-02
DAV: 6 -0.242889865185E+04 -0.15162E-04 -0.18466E-05 1419 0.442E-03 0.774E-02
DAV: 7 -0.242889937303E+04 -0.72118E-03 -0.14173E-04 2409 0.527E-02 0.768E-02
DAV: 8 -0.242890099140E+04 -0.16184E-02 -0.16545E-03 2580 0.133E-01 0.124E-01
DAV: 9 -0.242890381773E+04 -0.28263E-02 -0.33597E-03 2328 0.161E-01 0.208E-01
DAV: 10 -0.242890052179E+04 0.32959E-02 -0.39272E-03 2148 0.189E-01 0.129E-01
DAV: 11 -0.242889913447E+04 0.13873E-02 -0.33258E-03 2382 0.114E-01 0.106E-01
DAV: 12 -0.242889882160E+04 0.31286E-03 -0.16048E-03 2049 0.520E-02 0.106E-01
DAV: 13 -0.242889809594E+04 0.72566E-03 -0.92958E-05 2427 0.459E-02 0.127E-01
DAV: 14 -0.242889978095E+04 -0.16850E-02 -0.39514E-04 2472 0.123E-01 0.964E-02
DAV: 15 -0.242890078776E+04 -0.10068E-02 -0.16046E-03 2292 0.928E-02 0.101E-01
DAV: 16 -0.242890091034E+04 -0.12258E-03 -0.11560E-03 1905 0.309E-02 0.901E-02
DAV: 17 -0.242890108671E+04 -0.17637E-03 -0.14815E-05 1608 0.125E-02 0.932E-02
DAV: 18 -0.242890203168E+04 -0.94497E-03 -0.23328E-04 2634 0.640E-02 0.106E-01
DAV: 19 -0.242890394920E+04 -0.19175E-02 -0.94133E-04 2382 0.104E-01 0.147E-01
DAV: 20 -0.242890253292E+04 0.14163E-02 -0.73622E-04 2067 0.730E-02 0.131E-01
DAV: 21 -0.242890154835E+04 0.98457E-03 -0.53567E-04 2634 0.605E-02 0.109E-01
DAV: 22 -0.242890208665E+04 -0.53830E-03 -0.14244E-04 2013 0.316E-02 0.114E-01
DAV: 23 -0.242890190976E+04 0.17689E-03 -0.22325E-05 1617 0.118E-02 0.112E-01
DAV: 24 -0.242890162482E+04 0.28494E-03 -0.20808E-05 1608 0.188E-02 0.107E-01
DAV: 25 -0.242890068748E+04 0.93734E-03 -0.25140E-04 2571 0.666E-02 0.937E-02
DAV: 26 -0.242890004003E+04 0.64745E-03 -0.73271E-04 2238 0.586E-02 0.812E-02
DAV: 27 -0.242889860761E+04 0.14324E-02 -0.40136E-04 2535 0.111E-01 0.106E-01
DAV: 28 -0.242889848097E+04 0.12665E-03 -0.18729E-03 1986 0.422E-02 0.109E-01
DAV: 29 -0.242889842932E+04 0.51651E-04 -0.60128E-05 1995 0.815E-03 0.112E-01
DAV: 30 -0.242889836415E+04 0.65164E-04 -0.67278E-06 1293 0.548E-03 0.115E-01
DAV: 31 -0.242889830926E+04 0.54898E-04 -0.46148E-06 1158 0.399E-03 0.116E-01
DAV: 32 -0.242889820263E+04 0.10662E-03 -0.24545E-06 1356 0.682E-03 0.120E-01
DAV: 33 -0.242889822709E+04 -0.24453E-04 -0.45302E-06 1023 0.251E-03 0.119E-01
DAV: 34 -0.242889823105E+04 -0.39615E-05 -0.68958E-07 951 0.787E-04
38 F= -.24288982E+04 E0= -.24289144E+04 d E =0.132180E-02
curvature: -7.41 expect dE=-0.719E-01 dE for cont linesearch -0.507E-04
trial: gam= 1.45889 g(F)= 0.970E-02 g(S)= 0.000E+00 ort =-0.652E-03 (trialstep = 0.154E+00)
search vector abs. value= 0.140E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889896261E+04 -0.73552E-03 -0.24904E-01 1704 0.598E-01 0.164E-01
DAV: 2 -0.242889812982E+04 0.83279E-03 -0.70495E-03 2094 0.104E-01 0.151E-01
DAV: 3 -0.242889728546E+04 0.84436E-03 -0.12996E-03 2049 0.454E-02 0.165E-01
DAV: 4 -0.242889902485E+04 -0.17394E-02 -0.14652E-03 2490 0.779E-02 0.129E-01
DAV: 5 -0.242890009015E+04 -0.10653E-02 -0.17532E-03 2373 0.932E-02 0.979E-02
DAV: 6 -0.242890114360E+04 -0.10534E-02 -0.20480E-03 2355 0.101E-01 0.998E-02
DAV: 7 -0.242890195503E+04 -0.81143E-03 -0.13077E-03 2067 0.692E-02 0.111E-01
DAV: 8 -0.242890261493E+04 -0.65990E-03 -0.30529E-04 2634 0.486E-02 0.126E-01
DAV: 9 -0.242890071743E+04 0.18975E-02 -0.10702E-03 2445 0.138E-01 0.135E-01
DAV: 10 -0.242889695177E+04 0.37657E-02 -0.40632E-03 2481 0.205E-01 0.251E-01
DAV: 11 -0.242890081698E+04 -0.38652E-02 -0.32470E-03 2427 0.219E-01 0.888E-02
DAV: 12 -0.242890167953E+04 -0.86255E-03 -0.19658E-03 2130 0.615E-02 0.108E-01
DAV: 13 -0.242890256205E+04 -0.88252E-03 -0.51734E-04 2400 0.693E-02 0.126E-01
DAV: 14 -0.242890433784E+04 -0.17758E-02 -0.57442E-04 2481 0.108E-01 0.159E-01
DAV: 15 -0.242890432536E+04 0.12478E-04 -0.14403E-03 1905 0.345E-02 0.191E-01
DAV: 16 -0.242890428615E+04 0.39213E-04 -0.22845E-05 1707 0.502E-03 0.191E-01
DAV: 17 -0.242890411101E+04 0.17514E-03 -0.31273E-06 1401 0.851E-03 0.189E-01
DAV: 18 -0.242890408811E+04 0.22895E-04 -0.10952E-05 1158 0.327E-03 0.184E-01
DAV: 19 -0.242890427216E+04 -0.18404E-03 -0.13154E-06 1356 0.889E-03 0.188E-01
DAV: 20 -0.242890581102E+04 -0.15389E-02 -0.29899E-04 2607 0.683E-02 0.227E-01
DAV: 21 -0.242890545897E+04 0.35205E-03 -0.27057E-04 1959 0.188E-02 0.236E-01
DAV: 22 -0.242890553382E+04 -0.74856E-04 -0.37345E-05 1824 0.681E-03 0.244E-01
DAV: 23 -0.242890565444E+04 -0.12062E-03 -0.38036E-06 1221 0.570E-03 0.245E-01
DAV: 24 -0.242890564763E+04 0.68027E-05 -0.34251E-06 978 0.234E-03
39 F= -.24289056E+04 E0= -.24289143E+04 d E =-.741659E-02
trial-energy change: -0.007417 1 .order -0.000990 -0.001349 -0.000631
step: 0.1565(harm= 0.2894) dis= 0.00155 next Energy= -2428.905653 (dE=-0.742E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890589080E+04 -0.23637E-03 -0.65174E-05 1968 0.133E-02 0.246E-01
DAV: 2 -0.242890299325E+04 0.28976E-02 -0.67942E-03 2895 0.147E-01 0.140E-01
DAV: 3 -0.242890228887E+04 0.70437E-03 -0.82519E-03 2040 0.936E-02 0.128E-01
DAV: 4 -0.242890154904E+04 0.73983E-03 -0.18201E-03 2058 0.613E-02 0.649E-02
DAV: 5 -0.242890073619E+04 0.81285E-03 -0.61017E-04 2166 0.670E-02 0.515E-02
DAV: 6 -0.242889856374E+04 0.21724E-02 -0.88048E-04 2571 0.143E-01 0.121E-01
DAV: 7 -0.242890291143E+04 -0.43477E-02 -0.21100E-03 2751 0.329E-01 0.898E-02
DAV: 8 -0.242890304686E+04 -0.13543E-03 -0.32721E-03 1959 0.428E-02 0.116E-01
DAV: 9 -0.242890521408E+04 -0.21672E-02 -0.69770E-04 2346 0.105E-01 0.135E-01
DAV: 10 -0.242890494644E+04 0.26764E-03 -0.46831E-04 1968 0.209E-02 0.141E-01
DAV: 11 -0.242890804686E+04 -0.31004E-02 -0.77362E-04 2607 0.114E-01 0.196E-01
DAV: 12 -0.242891067138E+04 -0.26245E-02 -0.18778E-03 2247 0.780E-02 0.250E-01
DAV: 13 -0.242890934595E+04 0.13254E-02 -0.12644E-03 2040 0.506E-02 0.265E-01
DAV: 14 -0.242890903977E+04 0.30618E-03 -0.14928E-04 2103 0.151E-02 0.272E-01
DAV: 15 -0.242890920028E+04 -0.16052E-03 -0.34923E-05 1797 0.691E-03 0.274E-01
DAV: 16 -0.242890920896E+04 -0.86810E-05 -0.15323E-06 996 0.132E-03
40 F= -.24289092E+04 E0= -.24289175E+04 d E =-.109779E-01
curvature: -0.08 expect dE=-0.748E-03 dE for cont linesearch -0.889E-05
ZBRENT: increasing intervall
opt : 0.1614 next Energy= -2428.909227 (dE=-0.110E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890946291E+04 -0.26263E-03 -0.25081E-04 1950 0.201E-02 0.279E-01
DAV: 2 -0.242890501711E+04 0.44458E-02 -0.80971E-03 2904 0.164E-01 0.164E-01
DAV: 3 -0.242890366602E+04 0.13511E-02 -0.10781E-02 2085 0.112E-01 0.149E-01
DAV: 4 -0.242890240417E+04 0.12619E-02 -0.28616E-03 2112 0.837E-02 0.763E-02
DAV: 5 -0.242890106040E+04 0.13438E-02 -0.87052E-04 2193 0.101E-01 0.509E-02
DAV: 6 -0.242889903136E+04 0.20290E-02 -0.12413E-03 2292 0.151E-01 0.108E-01
DAV: 7 -0.242890107775E+04 -0.20464E-02 -0.14227E-03 2265 0.145E-01 0.586E-02
DAV: 8 -0.242889906539E+04 0.20124E-02 -0.10534E-04 2382 0.151E-01 0.119E-01
DAV: 9 -0.242889976605E+04 -0.70066E-03 -0.77643E-04 2022 0.473E-02 0.129E-01
DAV: 10 -0.242890087311E+04 -0.11071E-02 -0.53682E-04 2787 0.939E-02 0.123E-01
DAV: 11 -0.242890495286E+04 -0.40798E-02 -0.29130E-03 2544 0.290E-01 0.161E-01
DAV: 12 -0.242890690072E+04 -0.19479E-02 -0.10819E-02 1986 0.914E-02 0.268E-01
DAV: 13 -0.242891372494E+04 -0.68242E-02 -0.24354E-03 3021 0.196E-01 0.359E-01
DAV: 14 -0.242891227371E+04 0.14512E-02 -0.15940E-03 2022 0.476E-02 0.381E-01
DAV: 15 -0.242891128231E+04 0.99140E-03 -0.12965E-04 2175 0.297E-02 0.374E-01
DAV: 16 -0.242891092621E+04 0.35610E-03 -0.18973E-04 2031 0.169E-02 0.354E-01
DAV: 17 -0.242891061576E+04 0.31045E-03 -0.13684E-05 1419 0.916E-03 0.346E-01
DAV: 18 -0.242890716388E+04 0.34519E-02 -0.92674E-04 2985 0.100E-01 0.274E-01
DAV: 19 -0.242890567487E+04 0.14890E-02 -0.16888E-03 2040 0.686E-02 0.225E-01
DAV: 20 -0.242890609315E+04 -0.41828E-03 -0.52580E-04 1932 0.256E-02 0.215E-01
DAV: 21 -0.242890559908E+04 0.49406E-03 -0.10844E-05 1563 0.188E-02 0.206E-01
DAV: 22 -0.242890246780E+04 0.31313E-02 -0.17833E-03 3012 0.152E-01 0.132E-01
DAV: 23 -0.242890099157E+04 0.14762E-02 -0.33493E-03 2274 0.127E-01 0.941E-02
DAV: 24 -0.242890090867E+04 0.82900E-04 -0.24603E-03 2031 0.555E-02 0.804E-02
DAV: 25 -0.242890074818E+04 0.16049E-03 -0.70260E-05 2049 0.175E-02 0.813E-02
DAV: 26 -0.242890070362E+04 0.44565E-04 -0.36798E-05 1842 0.703E-03 0.809E-02
DAV: 27 -0.242890035981E+04 0.34381E-03 -0.21700E-05 1833 0.279E-02 0.835E-02
DAV: 28 -0.242889887053E+04 0.14893E-02 -0.48587E-04 2508 0.978E-02 0.138E-01
DAV: 29 -0.242889872421E+04 0.14632E-03 -0.91416E-04 1932 0.257E-02 0.132E-01
DAV: 30 -0.242889895252E+04 -0.22831E-03 -0.42962E-05 1977 0.135E-02 0.119E-01
DAV: 31 -0.242889879515E+04 0.15736E-03 -0.29666E-06 1428 0.901E-03 0.128E-01
DAV: 32 -0.242889893530E+04 -0.14015E-03 -0.27613E-07 1338 0.800E-03 0.120E-01
DAV: 33 -0.242889914309E+04 -0.20779E-03 -0.15236E-05 1626 0.132E-02 0.111E-01
DAV: 34 -0.242889896581E+04 0.17728E-03 -0.16914E-05 1671 0.106E-02 0.122E-01
DAV: 35 -0.242889886324E+04 0.10257E-03 -0.56439E-06 1455 0.570E-03 0.126E-01
DAV: 36 -0.242889887844E+04 -0.15195E-04 -0.30813E-06 978 0.209E-03 0.124E-01
DAV: 37 -0.242889900950E+04 -0.13106E-03 -0.65152E-07 1338 0.722E-03 0.118E-01
DAV: 38 -0.242889906131E+04 -0.51817E-04 -0.61873E-06 1293 0.339E-03 0.116E-01
DAV: 39 -0.242889915719E+04 -0.95880E-04 -0.11606E-05 1446 0.756E-03 0.113E-01
DAV: 40 -0.242889881108E+04 0.34611E-03 -0.22391E-05 1797 0.193E-02 0.132E-01
DAV: 41 -0.242889881970E+04 -0.86171E-05 -0.14111E-05 1410 0.323E-03
41 F= -.24288988E+04 E0= -.24289161E+04 d E =-.588650E-03
curvature: -0.17 expect dE=-0.128E-02 dE for cont linesearch -0.444E-04
ZBRENT: increasing intervall
opt : 0.1712 next Energy= -2428.898901 (dE=-0.670E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889899581E+04 -0.18473E-03 -0.99257E-04 1734 0.385E-02 0.124E-01
DAV: 2 -0.242889713167E+04 0.18641E-02 -0.21329E-03 2850 0.799E-02 0.181E-01
DAV: 3 -0.242889901152E+04 -0.18798E-02 -0.93771E-04 2562 0.650E-02 0.162E-01
DAV: 4 -0.242890032096E+04 -0.13094E-02 -0.49978E-03 2814 0.116E-01 0.847E-02
DAV: 5 -0.242890069058E+04 -0.36961E-03 -0.16384E-03 1968 0.378E-02 0.113E-01
DAV: 6 -0.242890088801E+04 -0.19743E-03 -0.11641E-04 2256 0.182E-02 0.124E-01
DAV: 7 -0.242890090608E+04 -0.18075E-04 -0.67682E-05 1896 0.912E-03 0.139E-01
DAV: 8 -0.242890076791E+04 0.13817E-03 -0.37131E-05 1914 0.198E-02 0.162E-01
DAV: 9 -0.242890038429E+04 0.38362E-03 -0.39913E-04 2121 0.597E-02 0.244E-01
DAV: 10 -0.242890093916E+04 -0.55487E-03 -0.41615E-04 2139 0.813E-02 0.152E-01
DAV: 11 -0.242890166869E+04 -0.72953E-03 -0.60416E-04 2265 0.752E-02 0.118E-01
DAV: 12 -0.242890307065E+04 -0.14020E-02 -0.10816E-03 2265 0.106E-01 0.136E-01
DAV: 13 -0.242890048091E+04 0.25897E-02 -0.16780E-03 2481 0.194E-01 0.150E-01
DAV: 14 -0.242889930635E+04 0.11746E-02 -0.36109E-03 2193 0.973E-02 0.126E-01
DAV: 15 -0.242889935466E+04 -0.48306E-04 -0.16788E-03 1887 0.397E-02 0.104E-01
DAV: 16 -0.242888989518E+04 0.94595E-02 -0.27473E-03 2760 0.246E-01 0.432E-01
DAV: 17 -0.242889007652E+04 -0.18134E-03 -0.38924E-03 1950 0.452E-02 0.396E-01
DAV: 18 -0.242889025799E+04 -0.18147E-03 -0.66036E-05 1950 0.850E-03 0.390E-01
DAV: 19 -0.242889312554E+04 -0.28676E-02 -0.69328E-04 2337 0.553E-02 0.317E-01
DAV: 20 -0.242889794615E+04 -0.48206E-02 -0.30617E-03 2634 0.148E-01 0.128E-01
DAV: 21 -0.242889948472E+04 -0.15386E-02 -0.31021E-03 2049 0.831E-02 0.960E-02
DAV: 22 -0.242889860360E+04 0.88112E-03 -0.79867E-04 2085 0.647E-02 0.139E-01
DAV: 23 -0.242889865493E+04 -0.51339E-04 -0.25510E-04 1878 0.128E-02 0.130E-01
DAV: 24 -0.242889880320E+04 -0.14826E-03 -0.38835E-06 1410 0.864E-03 0.123E-01
DAV: 25 -0.242889934730E+04 -0.54410E-03 -0.41536E-05 1977 0.302E-02 0.104E-01
DAV: 26 -0.242889944901E+04 -0.10171E-03 -0.75964E-05 1923 0.777E-03 0.106E-01
DAV: 27 -0.242889919322E+04 0.25579E-03 -0.66622E-06 1536 0.166E-02 0.116E-01
DAV: 28 -0.242889942950E+04 -0.23628E-03 -0.49452E-06 1509 0.139E-02 0.107E-01
DAV: 29 -0.242889867353E+04 0.75597E-03 -0.54115E-05 2166 0.389E-02 0.136E-01
DAV: 30 -0.242889907862E+04 -0.40509E-03 -0.59966E-05 1995 0.197E-02 0.119E-01
DAV: 31 -0.242889915569E+04 -0.77073E-04 -0.20635E-05 1644 0.470E-03 0.120E-01
DAV: 32 -0.242889911096E+04 0.44730E-04 -0.42990E-05 1779 0.749E-03 0.116E-01
DAV: 33 -0.242889906467E+04 0.46293E-04 -0.98836E-06 1347 0.382E-03 0.116E-01
DAV: 34 -0.242889954963E+04 -0.48497E-03 -0.34832E-04 2679 0.413E-02 0.104E-01
DAV: 35 -0.242889945742E+04 0.92213E-04 -0.20817E-04 1986 0.153E-02 0.118E-01
DAV: 36 -0.242889939554E+04 0.61884E-04 -0.85472E-06 1437 0.506E-03 0.120E-01
DAV: 37 -0.242889938272E+04 0.12811E-04 -0.59147E-06 906 0.269E-03 0.119E-01
DAV: 38 -0.242889942482E+04 -0.42094E-04 -0.46282E-07 897 0.282E-03 0.117E-01
DAV: 39 -0.242889962300E+04 -0.19818E-03 -0.15092E-04 1923 0.173E-02 0.133E-01
DAV: 40 -0.242889955580E+04 0.67193E-04 -0.35324E-05 1779 0.791E-03 0.142E-01
DAV: 41 -0.242889971095E+04 -0.15515E-03 -0.61936E-06 1410 0.102E-02 0.141E-01
DAV: 42 -0.242889972550E+04 -0.14549E-04 -0.30904E-05 1554 0.518E-03 0.150E-01
DAV: 43 -0.242889960826E+04 0.11724E-03 -0.53419E-07 1311 0.773E-03 0.155E-01
DAV: 44 -0.242889960071E+04 0.75530E-05 -0.10665E-05 1401 0.455E-03
42 F= -.24288996E+04 E0= -.24289152E+04 d E =-.136966E-02
curvature: -0.31 expect dE=-0.204E-02 dE for cont linesearch -0.689E-04
ZBRENT: increasing intervall
opt : 0.1907 next Energy= -2428.899701 (dE=-0.147E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889983548E+04 -0.22722E-03 -0.39826E-03 1716 0.762E-02 0.157E-01
DAV: 2 -0.242889815078E+04 0.16847E-02 -0.31034E-03 2814 0.922E-02 0.154E-01
DAV: 3 -0.242889776449E+04 0.38629E-03 -0.13579E-03 1995 0.380E-02 0.148E-01
DAV: 4 -0.242889750287E+04 0.26162E-03 -0.86777E-05 2031 0.122E-02 0.162E-01
DAV: 5 -0.242890009020E+04 -0.25873E-02 -0.15679E-03 2256 0.108E-01 0.141E-01
DAV: 6 -0.242890071513E+04 -0.62494E-03 -0.24985E-03 2364 0.846E-02 0.108E-01
DAV: 7 -0.242890043658E+04 0.27855E-03 -0.79438E-04 2049 0.423E-02 0.965E-02
DAV: 8 -0.242890020503E+04 0.23155E-03 -0.14013E-04 2103 0.250E-02 0.102E-01
DAV: 9 -0.242890084621E+04 -0.64118E-03 -0.20749E-04 2508 0.715E-02 0.833E-02
DAV: 10 -0.242890239198E+04 -0.15458E-02 -0.28111E-03 2823 0.157E-01 0.111E-01
DAV: 11 -0.242890270762E+04 -0.31564E-03 -0.29233E-03 1905 0.472E-02 0.155E-01
DAV: 12 -0.242890273372E+04 -0.26095E-04 -0.92192E-05 2031 0.938E-03 0.171E-01
DAV: 13 -0.242890265257E+04 0.81150E-04 -0.51353E-06 1365 0.685E-03 0.174E-01
DAV: 14 -0.242890269933E+04 -0.46756E-04 -0.23650E-04 2031 0.197E-02 0.217E-01
DAV: 15 -0.242890253936E+04 0.15997E-03 -0.83604E-04 2049 0.674E-02 0.307E-01
DAV: 16 -0.242890307893E+04 -0.53958E-03 -0.10331E-03 2067 0.395E-02 0.385E-01
DAV: 17 -0.242890287638E+04 0.20256E-03 -0.15943E-04 2112 0.285E-02 0.394E-01
DAV: 18 -0.242890287338E+04 0.29942E-05 -0.12138E-04 1905 0.117E-02 0.384E-01
DAV: 19 -0.242890292886E+04 -0.55477E-04 -0.14288E-06 1059 0.220E-03 0.386E-01
DAV: 20 -0.242890301299E+04 -0.84131E-04 -0.32236E-06 1005 0.343E-03 0.390E-01
DAV: 21 -0.242890303803E+04 -0.25034E-04 -0.17226E-06 1464 0.945E-03 0.382E-01
DAV: 22 -0.242890368395E+04 -0.64592E-03 -0.33823E-04 2085 0.290E-02 0.457E-01
DAV: 23 -0.242890362390E+04 0.60048E-04 -0.44784E-05 1941 0.823E-03 0.459E-01
DAV: 24 -0.242890361673E+04 0.71754E-05 -0.57787E-06 1131 0.260E-03
43 F= -.24289036E+04 E0= -.24289165E+04 d E =-.538568E-02
curvature: -0.44 expect dE=-0.328E-02 dE for cont linesearch -0.620E-04
ZBRENT: increasing intervall
opt : 0.2296 next Energy= -2428.903743 (dE=-0.551E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890375224E+04 -0.12834E-03 -0.15923E-02 1704 0.151E-01 0.459E-01
DAV: 2 -0.242889910349E+04 0.46487E-02 -0.17653E-02 2157 0.193E-01 0.217E-01
DAV: 3 -0.242889724397E+04 0.18595E-02 -0.10955E-02 2013 0.125E-01 0.275E-01
DAV: 4 -0.242889557770E+04 0.16663E-02 -0.31907E-03 2121 0.609E-02 0.254E-01
DAV: 5 -0.242889773051E+04 -0.21528E-02 -0.72211E-04 2274 0.604E-02 0.161E-01
DAV: 6 -0.242889998485E+04 -0.22543E-02 -0.44380E-03 2715 0.155E-01 0.979E-02
DAV: 7 -0.242890088750E+04 -0.90266E-03 -0.37559E-03 2040 0.741E-02 0.128E-01
DAV: 8 -0.242890099747E+04 -0.10997E-03 -0.27675E-04 2013 0.189E-02 0.125E-01
DAV: 9 -0.242890126939E+04 -0.27192E-03 -0.90684E-05 2121 0.278E-02 0.105E-01
DAV: 10 -0.242890229210E+04 -0.10227E-02 -0.54958E-04 2247 0.865E-02 0.109E-01
DAV: 11 -0.242890075772E+04 0.15344E-02 -0.36113E-04 2679 0.134E-01 0.111E-01
DAV: 12 -0.242890052601E+04 0.23171E-03 -0.89486E-04 2040 0.340E-02 0.105E-01
DAV: 13 -0.242890030607E+04 0.21993E-03 -0.18910E-04 2418 0.239E-02 0.111E-01
DAV: 14 -0.242889899904E+04 0.13070E-02 -0.15364E-04 2571 0.779E-02 0.157E-01
DAV: 15 -0.242889982242E+04 -0.82338E-03 -0.15051E-04 2202 0.497E-02 0.118E-01
DAV: 16 -0.242890019938E+04 -0.37696E-03 -0.29338E-04 2517 0.487E-02 0.856E-02
DAV: 17 -0.242890069197E+04 -0.49258E-03 -0.46702E-04 2427 0.527E-02 0.731E-02
DAV: 18 -0.242890117258E+04 -0.48062E-03 -0.22691E-04 2193 0.489E-02 0.723E-02
DAV: 19 -0.242890142373E+04 -0.25115E-03 -0.41567E-04 2040 0.286E-02 0.805E-02
DAV: 20 -0.242890142550E+04 -0.17676E-05 -0.32185E-05 1491 0.517E-03
44 F= -.24289014E+04 E0= -.24289126E+04 d E =-.319445E-02
curvature: -0.90 expect dE=-0.482E-02 dE for cont linesearch -0.836E-04
ZBRENT: increasing intervall
opt : 0.3076 next Energy= -2428.901643 (dE=-0.341E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890152926E+04 -0.10552E-03 -0.63720E-02 1704 0.303E-01 0.978E-02
DAV: 2 -0.242890115846E+04 0.37080E-03 -0.21660E-03 2112 0.651E-02 0.757E-02
DAV: 3 -0.242890087574E+04 0.28272E-03 -0.99405E-04 2049 0.385E-02 0.661E-02
DAV: 4 -0.242890046079E+04 0.41495E-03 -0.17012E-04 2256 0.376E-02 0.634E-02
DAV: 5 -0.242890116076E+04 -0.69996E-03 -0.22520E-04 2409 0.620E-02 0.586E-02
DAV: 6 -0.242890188006E+04 -0.71930E-03 -0.10084E-03 2427 0.793E-02 0.663E-02
DAV: 7 -0.242890264454E+04 -0.76448E-03 -0.12634E-03 2238 0.695E-02 0.928E-02
DAV: 8 -0.242890200393E+04 0.64061E-03 -0.78956E-04 2094 0.563E-02 0.104E-01
DAV: 9 -0.242890115291E+04 0.85102E-03 -0.56288E-04 2409 0.813E-02 0.108E-01
DAV: 10 -0.242889918062E+04 0.19723E-02 -0.16484E-03 2526 0.144E-01 0.159E-01
DAV: 11 -0.242890012566E+04 -0.94504E-03 -0.17034E-03 1986 0.568E-02 0.104E-01
DAV: 12 -0.242890003713E+04 0.88528E-04 -0.10917E-04 1878 0.136E-02 0.109E-01
DAV: 13 -0.242890049826E+04 -0.46113E-03 -0.65570E-05 2238 0.349E-02 0.896E-02
DAV: 14 -0.242890148615E+04 -0.98789E-03 -0.45718E-04 2445 0.980E-02 0.805E-02
DAV: 15 -0.242890227360E+04 -0.78745E-03 -0.11944E-03 2103 0.677E-02 0.119E-01
DAV: 16 -0.242890230823E+04 -0.34629E-04 -0.59423E-04 1914 0.233E-02 0.109E-01
DAV: 17 -0.242890236475E+04 -0.56520E-04 -0.12626E-05 1527 0.466E-03 0.115E-01
DAV: 18 -0.242890247839E+04 -0.11364E-03 -0.44022E-05 1995 0.187E-02 0.108E-01
DAV: 19 -0.242890337768E+04 -0.89928E-03 -0.14749E-04 2607 0.701E-02 0.120E-01
DAV: 20 -0.242890374133E+04 -0.36365E-03 -0.53456E-04 2031 0.274E-02 0.139E-01
DAV: 21 -0.242890379846E+04 -0.57139E-04 -0.63299E-05 1950 0.852E-03 0.139E-01
DAV: 22 -0.242890381655E+04 -0.18086E-04 -0.14683E-06 1113 0.155E-03 0.140E-01
DAV: 23 -0.242890380040E+04 0.16151E-04 -0.77313E-07 996 0.113E-03 0.139E-01
DAV: 24 -0.242890308260E+04 0.71780E-03 -0.14644E-04 2130 0.411E-02 0.120E-01
DAV: 25 -0.242890255826E+04 0.52434E-03 -0.39653E-04 2049 0.416E-02 0.142E-01
DAV: 26 -0.242890248060E+04 0.77663E-04 -0.21734E-04 1995 0.157E-02 0.141E-01
DAV: 27 -0.242890240676E+04 0.73840E-04 -0.32805E-05 1806 0.770E-03 0.130E-01
DAV: 28 -0.242890234346E+04 0.63297E-04 -0.38229E-06 1410 0.654E-03 0.134E-01
DAV: 29 -0.242890212146E+04 0.22201E-03 -0.15564E-05 1653 0.184E-02 0.132E-01
DAV: 30 -0.242890112380E+04 0.99765E-03 -0.35247E-04 2670 0.864E-02 0.131E-01
DAV: 31 -0.242890056389E+04 0.55992E-03 -0.10587E-03 2121 0.599E-02 0.128E-01
DAV: 32 -0.242890077244E+04 -0.20856E-03 -0.46839E-04 1968 0.244E-02 0.102E-01
DAV: 33 -0.242890078325E+04 -0.10806E-04 -0.16223E-05 1518 0.376E-03 0.103E-01
DAV: 34 -0.242890086315E+04 -0.79904E-04 -0.26288E-06 1410 0.754E-03 0.979E-02
DAV: 35 -0.242890082019E+04 0.42961E-04 -0.19706E-06 1167 0.431E-03 0.101E-01
DAV: 36 -0.242890070937E+04 0.11082E-03 -0.77100E-06 1428 0.110E-02 0.117E-01
DAV: 37 -0.242890013029E+04 0.57908E-03 -0.21082E-04 2193 0.510E-02 0.200E-01
DAV: 38 -0.242890002801E+04 0.10227E-03 -0.20347E-04 1950 0.136E-02 0.201E-01
DAV: 39 -0.242890003899E+04 -0.10980E-04 -0.13180E-05 1446 0.378E-03 0.197E-01
DAV: 40 -0.242890012355E+04 -0.84560E-04 -0.69908E-07 1239 0.563E-03 0.194E-01
DAV: 41 -0.242890018491E+04 -0.61355E-04 -0.54594E-06 1320 0.437E-03 0.195E-01
DAV: 42 -0.242890016062E+04 0.24289E-04 -0.78708E-06 1293 0.415E-03 0.207E-01
DAV: 43 -0.242890005062E+04 0.11000E-03 -0.57997E-06 1374 0.595E-03 0.199E-01
DAV: 44 -0.242889983795E+04 0.21267E-03 -0.50233E-05 1878 0.132E-02 0.183E-01
DAV: 45 -0.242889991172E+04 -0.73769E-04 -0.18221E-05 1545 0.622E-03 0.176E-01
DAV: 46 -0.242889970108E+04 0.21064E-03 -0.88775E-07 1446 0.124E-02 0.179E-01
DAV: 47 -0.242889946841E+04 0.23267E-03 -0.26981E-05 1734 0.139E-02 0.191E-01
DAV: 48 -0.242889949313E+04 -0.24719E-04 -0.19926E-05 1491 0.421E-03 0.187E-01
DAV: 49 -0.242889953700E+04 -0.43870E-04 -0.12061E-06 951 0.255E-03 0.188E-01
DAV: 50 -0.242889952285E+04 0.14155E-04 -0.81294E-07 924 0.122E-03 0.187E-01
DAV: 51 -0.242889989251E+04 -0.36967E-03 -0.12312E-05 1635 0.218E-02 0.170E-01
DAV: 52 -0.242890097681E+04 -0.10843E-02 -0.38570E-04 2670 0.924E-02 0.121E-01
DAV: 53 -0.242890144902E+04 -0.47221E-03 -0.88371E-04 2031 0.492E-02 0.110E-01
DAV: 54 -0.242890159203E+04 -0.14301E-03 -0.34747E-04 2040 0.220E-02 0.122E-01
DAV: 55 -0.242890159911E+04 -0.70789E-05 -0.12332E-05 1293 0.353E-03
45 F= -.24289016E+04 E0= -.24289130E+04 d E =-.336806E-02
curvature: -2.34 expect dE=-0.139E-01 dE for cont linesearch -0.841E-04
ZBRENT: increasing intervall
opt : 0.4635 next Energy= -2428.901736 (dE=-0.351E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890126296E+04 0.32907E-03 -0.25486E-01 1704 0.605E-01 0.173E-01
DAV: 2 -0.242890108406E+04 0.17891E-03 -0.80038E-03 2058 0.113E-01 0.110E-01
DAV: 3 -0.242890077300E+04 0.31106E-03 -0.28322E-03 2022 0.565E-02 0.892E-02
DAV: 4 -0.242890035890E+04 0.41410E-03 -0.66948E-04 2256 0.374E-02 0.707E-02
DAV: 5 -0.242890021683E+04 0.14208E-03 -0.25920E-04 2031 0.191E-02 0.717E-02
DAV: 6 -0.242890022924E+04 -0.12417E-04 -0.18204E-05 1446 0.435E-03 0.718E-02
DAV: 7 -0.242890023943E+04 -0.10189E-04 -0.35115E-06 1041 0.260E-03 0.711E-02
DAV: 8 -0.242890130937E+04 -0.10699E-02 -0.75129E-04 2076 0.586E-02 0.167E-01
DAV: 9 -0.242890237231E+04 -0.10629E-02 -0.97178E-04 2454 0.118E-01 0.226E-01
DAV: 10 -0.242890355893E+04 -0.11866E-02 -0.30244E-03 2391 0.121E-01 0.236E-01
DAV: 11 -0.242890289340E+04 0.66553E-03 -0.27945E-03 2013 0.657E-02 0.154E-01
DAV: 12 -0.242890134818E+04 0.15452E-02 -0.12337E-03 2868 0.140E-01 0.138E-01
DAV: 13 -0.242889866991E+04 0.26783E-02 -0.38532E-03 2499 0.189E-01 0.171E-01
DAV: 14 -0.242889932399E+04 -0.65408E-03 -0.34712E-03 1914 0.543E-02 0.170E-01
DAV: 15 -0.242889928411E+04 0.39881E-04 -0.71174E-05 2067 0.846E-03 0.165E-01
DAV: 16 -0.242889924751E+04 0.36598E-04 -0.35111E-06 1212 0.300E-03 0.167E-01
DAV: 17 -0.242890023083E+04 -0.98331E-03 -0.32371E-04 2625 0.763E-02 0.115E-01
DAV: 18 -0.242890108608E+04 -0.85526E-03 -0.16549E-03 2517 0.103E-01 0.946E-02
DAV: 19 -0.242890149451E+04 -0.40842E-03 -0.11831E-03 2031 0.401E-02 0.101E-01
DAV: 20 -0.242890163320E+04 -0.13869E-03 -0.89764E-05 2085 0.183E-02 0.961E-02
DAV: 21 -0.242890176068E+04 -0.12748E-03 -0.52788E-05 1896 0.159E-02 0.967E-02
DAV: 22 -0.242890201703E+04 -0.25635E-03 -0.26320E-05 1896 0.286E-02 0.940E-02
DAV: 23 -0.242890238708E+04 -0.37005E-03 -0.20110E-04 2220 0.383E-02 0.101E-01
DAV: 24 -0.242890292452E+04 -0.53743E-03 -0.29161E-04 2445 0.492E-02 0.114E-01
DAV: 25 -0.242890290120E+04 0.23314E-04 -0.33663E-04 1905 0.180E-02 0.110E-01
DAV: 26 -0.242890286188E+04 0.39321E-04 -0.44944E-06 1338 0.394E-03 0.109E-01
DAV: 27 -0.242890286258E+04 -0.70070E-06 -0.34718E-06 978 0.197E-03
46 F= -.24289029E+04 E0= -.24289125E+04 d E =-.463153E-02
curvature: -3.82 expect dE=-0.372E-01 dE for cont linesearch -0.228E-04
trial: gam= 0.92269 g(F)= 0.973E-02 g(S)= 0.000E+00 ort =-0.915E-03 (trialstep = 0.216E+00)
search vector abs. value= 0.127E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890347571E+04 -0.61383E-03 -0.45671E-01 1704 0.808E-01 0.187E-01
DAV: 2 -0.242890354048E+04 -0.64777E-04 -0.10440E-02 2049 0.130E-01 0.104E-01
DAV: 3 -0.242890307889E+04 0.46160E-03 -0.19105E-03 2040 0.650E-02 0.794E-02
DAV: 4 -0.242890268999E+04 0.38889E-03 -0.64478E-04 2247 0.427E-02 0.623E-02
DAV: 5 -0.242890202946E+04 0.66053E-03 -0.29445E-04 2310 0.545E-02 0.659E-02
DAV: 6 -0.242890192279E+04 0.10667E-03 -0.47248E-04 1995 0.231E-02 0.672E-02
DAV: 7 -0.242890216638E+04 -0.24358E-03 -0.65398E-05 2094 0.175E-02 0.731E-02
DAV: 8 -0.242890348277E+04 -0.13164E-02 -0.87445E-04 2616 0.114E-01 0.133E-01
DAV: 9 -0.242890718573E+04 -0.37030E-02 -0.40117E-03 2436 0.237E-01 0.257E-01
DAV: 10 -0.242890337678E+04 0.38090E-02 -0.42697E-03 2310 0.232E-01 0.126E-01
DAV: 11 -0.242890286693E+04 0.50985E-03 -0.19011E-03 2193 0.578E-02 0.950E-02
DAV: 12 -0.242890207732E+04 0.78961E-03 -0.46618E-04 2580 0.755E-02 0.963E-02
DAV: 13 -0.242889637708E+04 0.57002E-02 -0.19150E-03 2643 0.212E-01 0.327E-01
DAV: 14 -0.242889904431E+04 -0.26672E-02 -0.28614E-03 1977 0.745E-02 0.198E-01
DAV: 15 -0.242889893162E+04 0.11269E-03 -0.26661E-04 1941 0.157E-02 0.205E-01
DAV: 16 -0.242889936317E+04 -0.43155E-03 -0.28588E-05 1734 0.135E-02 0.186E-01
DAV: 17 -0.242889951189E+04 -0.14871E-03 -0.16932E-05 1590 0.570E-03 0.183E-01
DAV: 18 -0.242889976078E+04 -0.24889E-03 -0.11036E-05 1689 0.152E-02 0.172E-01
DAV: 19 -0.242889959302E+04 0.16776E-03 -0.48376E-05 1950 0.103E-02 0.180E-01
DAV: 20 -0.242889919610E+04 0.39692E-03 -0.12249E-05 1518 0.139E-02 0.199E-01
DAV: 21 -0.242889923956E+04 -0.43467E-04 -0.16407E-05 1392 0.424E-03 0.195E-01
DAV: 22 -0.242889938799E+04 -0.14842E-03 -0.14477E-06 1311 0.596E-03 0.188E-01
DAV: 23 -0.242889940450E+04 -0.16516E-04 -0.40838E-06 924 0.202E-03 0.188E-01
DAV: 24 -0.242889930538E+04 0.99123E-04 -0.14107E-06 1059 0.488E-03 0.193E-01
DAV: 25 -0.242889937105E+04 -0.65670E-04 -0.12951E-06 924 0.281E-03 0.190E-01
DAV: 26 -0.242889944568E+04 -0.74626E-04 -0.22867E-06 1095 0.425E-03 0.187E-01
DAV: 27 -0.242889780190E+04 0.16438E-02 -0.47601E-04 2130 0.498E-02 0.276E-01
DAV: 28 -0.242889835702E+04 -0.55512E-03 -0.20638E-04 2004 0.237E-02 0.256E-01
DAV: 29 -0.242889840829E+04 -0.51263E-04 -0.72484E-05 1950 0.866E-03 0.261E-01
DAV: 30 -0.242889843350E+04 -0.25210E-04 -0.25354E-06 978 0.257E-03 0.263E-01
DAV: 31 -0.242889843222E+04 0.12776E-05 -0.13961E-06 951 0.131E-03
47 F= -.24288984E+04 E0= -.24289224E+04 d E =0.443036E-02
trial-energy change: 0.004430 1 .order -0.001278 -0.001919 -0.000637
step: 0.3232(harm= 0.3232) dis= 0.00317 next Energy= -2428.904299 (dE=-0.144E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889845837E+04 -0.24877E-04 -0.11251E-01 1704 0.401E-01 0.284E-01
DAV: 2 -0.242888923449E+04 0.92239E-02 -0.13359E-02 2661 0.191E-01 0.405E-01
DAV: 3 -0.242889579156E+04 -0.65571E-02 -0.53577E-03 2130 0.108E-01 0.351E-01
DAV: 4 -0.242889898970E+04 -0.31981E-02 -0.12507E-02 2760 0.141E-01 0.210E-01
DAV: 5 -0.242890170503E+04 -0.27153E-02 -0.36702E-03 2373 0.172E-01 0.214E-01
DAV: 6 -0.242890515938E+04 -0.34544E-02 -0.46566E-03 2301 0.160E-01 0.261E-01
DAV: 7 -0.242890731738E+04 -0.21580E-02 -0.36926E-03 2013 0.965E-02 0.304E-01
DAV: 8 -0.242890738213E+04 -0.64750E-04 -0.59457E-04 2049 0.291E-02 0.306E-01
DAV: 9 -0.242890711449E+04 0.26764E-03 -0.82585E-05 2202 0.212E-02 0.290E-01
DAV: 10 -0.242890524363E+04 0.18709E-02 -0.20612E-03 2607 0.172E-01 0.184E-01
DAV: 11 -0.242890624628E+04 -0.10027E-02 -0.62613E-03 2067 0.117E-01 0.184E-01
DAV: 12 -0.242890719517E+04 -0.94889E-03 -0.20239E-03 2076 0.624E-02 0.216E-01
DAV: 13 -0.242890707283E+04 0.12234E-03 -0.30308E-04 1959 0.193E-02 0.213E-01
DAV: 14 -0.242890654756E+04 0.52527E-03 -0.17487E-04 2454 0.522E-02 0.210E-01
DAV: 15 -0.242890813423E+04 -0.15867E-02 -0.11857E-02 2949 0.365E-01 0.410E-01
DAV: 16 -0.242890862383E+04 -0.48959E-03 -0.14283E-02 1986 0.122E-01 0.553E-01
DAV: 17 -0.242890503339E+04 0.35904E-02 -0.16610E-03 2643 0.156E-01 0.485E-01
DAV: 18 -0.242890058216E+04 0.44512E-02 -0.42792E-03 2301 0.174E-01 0.529E-01
DAV: 19 -0.242890057791E+04 0.42481E-05 -0.36300E-03 1896 0.548E-02 0.535E-01
DAV: 20 -0.242890085353E+04 -0.27562E-03 0.34332E-05 2445 0.418E-02 0.488E-01
DAV: 21 -0.242890059884E+04 0.25469E-03 -0.20523E-03 2481 0.113E-01 0.354E-01
DAV: 22 -0.242890035661E+04 0.24223E-03 -0.18551E-03 2076 0.964E-02 0.277E-01
DAV: 23 -0.242890001994E+04 0.33667E-03 -0.17467E-03 2157 0.762E-02 0.247E-01
DAV: 24 -0.242890000080E+04 0.19141E-04 -0.44696E-04 2031 0.337E-02 0.243E-01
DAV: 25 -0.242890004990E+04 -0.49108E-04 -0.76689E-05 1977 0.121E-02 0.240E-01
DAV: 26 -0.242890019987E+04 -0.14997E-03 -0.15157E-06 1437 0.111E-02 0.238E-01
DAV: 27 -0.242890131858E+04 -0.11187E-02 -0.15502E-04 2922 0.108E-01 0.249E-01
DAV: 28 -0.242890163251E+04 -0.31393E-03 -0.14170E-03 1977 0.358E-02 0.272E-01
DAV: 29 -0.242890169002E+04 -0.57511E-04 -0.40003E-05 1950 0.744E-03 0.271E-01
DAV: 30 -0.242890181936E+04 -0.12934E-03 -0.33576E-06 1374 0.676E-03 0.264E-01
DAV: 31 -0.242890212695E+04 -0.30760E-03 -0.52038E-05 1968 0.212E-02 0.240E-01
DAV: 32 -0.242890231672E+04 -0.18976E-03 -0.60228E-05 1950 0.105E-02 0.237E-01
DAV: 33 -0.242890283549E+04 -0.51877E-03 -0.53865E-05 2031 0.256E-02 0.231E-01
DAV: 34 -0.242890286000E+04 -0.24513E-04 -0.88610E-05 1878 0.864E-03 0.240E-01
DAV: 35 -0.242890281548E+04 0.44527E-04 -0.28786E-06 1473 0.104E-02 0.231E-01
DAV: 36 -0.242890324673E+04 -0.43125E-03 -0.76238E-05 2382 0.795E-02 0.178E-01
DAV: 37 -0.242890360575E+04 -0.35903E-03 -0.75243E-04 2139 0.520E-02 0.171E-01
DAV: 38 -0.242890360193E+04 0.38204E-05 -0.49324E-04 2040 0.281E-02 0.165E-01
DAV: 39 -0.242890356751E+04 0.34422E-04 -0.68584E-05 2310 0.294E-02 0.141E-01
DAV: 40 -0.242890381115E+04 -0.24364E-03 -0.10517E-04 2436 0.290E-02 0.132E-01
DAV: 41 -0.242890415937E+04 -0.34822E-03 -0.18886E-04 2355 0.518E-02 0.107E-01
DAV: 42 -0.242890465102E+04 -0.49165E-03 -0.48621E-04 2085 0.422E-02 0.109E-01
DAV: 43 -0.242890478360E+04 -0.13258E-03 -0.28082E-04 2022 0.188E-02 0.123E-01
DAV: 44 -0.242890479272E+04 -0.91252E-05 -0.11625E-05 1275 0.373E-03
48 F= -.24289048E+04 E0= -.24289147E+04 d E =-.193014E-02
curvature: -2.32 expect dE=-0.124E-01 dE for cont linesearch -0.280E-03
ZBRENT: increasing intervall
opt : 0.5377 next Energy= -2428.905842 (dE=-0.298E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890452132E+04 0.26228E-03 -0.45036E-01 1704 0.803E-01 0.197E-01
DAV: 2 -0.242890429287E+04 0.22845E-03 -0.10833E-02 2058 0.137E-01 0.124E-01
DAV: 3 -0.242890376745E+04 0.52542E-03 -0.31927E-03 2031 0.726E-02 0.980E-02
DAV: 4 -0.242890327110E+04 0.49635E-03 -0.10395E-03 2274 0.461E-02 0.729E-02
DAV: 5 -0.242890251505E+04 0.75606E-03 -0.29618E-04 2229 0.505E-02 0.808E-02
DAV: 6 -0.242890331096E+04 -0.79591E-03 -0.27478E-04 2283 0.556E-02 0.665E-02
DAV: 7 -0.242890415128E+04 -0.84032E-03 -0.11500E-03 2472 0.821E-02 0.698E-02
DAV: 8 -0.242890633715E+04 -0.21859E-02 -0.25700E-03 2571 0.162E-01 0.134E-01
DAV: 9 -0.242890423555E+04 0.21016E-02 -0.25910E-03 2247 0.146E-01 0.137E-01
DAV: 10 -0.242890397479E+04 0.26075E-03 -0.17228E-03 2031 0.445E-02 0.865E-02
DAV: 11 -0.242890325613E+04 0.71867E-03 -0.44004E-04 2985 0.704E-02 0.841E-02
DAV: 12 -0.242890122636E+04 0.20298E-02 -0.13659E-03 2517 0.132E-01 0.153E-01
DAV: 13 -0.242890318700E+04 -0.19606E-02 -0.14436E-03 2328 0.119E-01 0.866E-02
DAV: 14 -0.242890373046E+04 -0.54346E-03 -0.12022E-03 2337 0.547E-02 0.765E-02
DAV: 15 -0.242890405026E+04 -0.31980E-03 -0.39119E-04 2166 0.335E-02 0.775E-02
DAV: 16 -0.242890478860E+04 -0.73834E-03 -0.21905E-04 2616 0.628E-02 0.870E-02
DAV: 17 -0.242890560649E+04 -0.81789E-03 -0.77680E-04 2319 0.627E-02 0.115E-01
DAV: 18 -0.242890690639E+04 -0.12999E-02 -0.69236E-04 2418 0.828E-02 0.153E-01
DAV: 19 -0.242890566789E+04 0.12385E-02 -0.85749E-04 2121 0.731E-02 0.148E-01
DAV: 20 -0.242890538885E+04 0.27904E-03 -0.41630E-04 2049 0.245E-02 0.131E-01
DAV: 21 -0.242890521638E+04 0.17247E-03 -0.85213E-05 2283 0.160E-02 0.121E-01
DAV: 22 -0.242890532137E+04 -0.10499E-03 -0.18396E-05 1563 0.803E-03 0.121E-01
DAV: 23 -0.242890543720E+04 -0.11583E-03 -0.17943E-05 1617 0.824E-03 0.125E-01
DAV: 24 -0.242890481771E+04 0.61949E-03 -0.46978E-05 2076 0.436E-02 0.118E-01
DAV: 25 -0.242890361051E+04 0.12072E-02 -0.68890E-04 2652 0.944E-02 0.108E-01
DAV: 26 -0.242890377043E+04 -0.15991E-03 -0.84395E-04 1905 0.243E-02 0.898E-02
DAV: 27 -0.242890378631E+04 -0.15887E-04 -0.14636E-05 1563 0.412E-03 0.898E-02
DAV: 28 -0.242890380230E+04 -0.15984E-04 -0.18221E-06 1059 0.194E-03 0.899E-02
DAV: 29 -0.242890379227E+04 0.10030E-04 -0.55683E-07 1005 0.117E-03 0.901E-02
DAV: 30 -0.242890380468E+04 -0.12416E-04 -0.13615E-07 969 0.112E-03 0.901E-02
DAV: 31 -0.242890374280E+04 0.61889E-04 -0.14433E-07 1185 0.518E-03 0.907E-02
DAV: 32 -0.242890379135E+04 -0.48552E-04 0.62778E-09 1104 0.391E-03 0.899E-02
DAV: 33 -0.242890377219E+04 0.19156E-04 -0.57002E-08 924 0.182E-03 0.900E-02
DAV: 34 -0.242890365361E+04 0.11858E-03 -0.39694E-06 1455 0.106E-02 0.905E-02
DAV: 35 -0.242890354869E+04 0.10492E-03 -0.30130E-05 1779 0.103E-02 0.888E-02
DAV: 36 -0.242890351213E+04 0.36556E-04 -0.15113E-05 1401 0.507E-03 0.883E-02
DAV: 37 -0.242890358763E+04 -0.75497E-04 -0.10543E-06 1275 0.664E-03 0.868E-02
DAV: 38 -0.242890351823E+04 0.69396E-04 -0.16797E-06 1266 0.537E-03 0.885E-02
DAV: 39 -0.242890362762E+04 -0.10939E-03 -0.91074E-07 1347 0.101E-02 0.869E-02
DAV: 40 -0.242890370220E+04 -0.74577E-04 -0.27351E-05 1689 0.815E-03 0.893E-02
DAV: 41 -0.242890372077E+04 -0.18575E-04 -0.84048E-06 1023 0.346E-03 0.899E-02
DAV: 42 -0.242890375253E+04 -0.31761E-04 -0.11867E-06 1113 0.313E-03 0.898E-02
DAV: 43 -0.242890373769E+04 0.14841E-04 -0.13228E-06 924 0.164E-03 0.906E-02
DAV: 44 -0.242890374054E+04 -0.28488E-05 -0.34974E-07 870 0.719E-04
49 F= -.24289037E+04 E0= -.24289159E+04 d E =-.877959E-03
curvature: -8.70 expect dE=-0.583E-01 dE for cont linesearch -0.757E-06
trial: gam= 0.50893 g(F)= 0.670E-02 g(S)= 0.000E+00 ort = 0.105E-03 (trialstep = 0.280E+00)
search vector abs. value= 0.398E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890468755E+04 -0.94986E-03 -0.23959E-01 1704 0.590E-01 0.161E-01
DAV: 2 -0.242890425080E+04 0.43675E-03 -0.62450E-03 2076 0.107E-01 0.111E-01
DAV: 3 -0.242890344350E+04 0.80730E-03 -0.18979E-03 2022 0.646E-02 0.114E-01
DAV: 4 -0.242890335875E+04 0.84750E-04 -0.41729E-04 1941 0.225E-02 0.115E-01
DAV: 5 -0.242890337387E+04 -0.15120E-04 -0.97927E-06 1437 0.309E-03 0.115E-01
DAV: 6 -0.242890412386E+04 -0.74999E-03 -0.62530E-04 2499 0.422E-02 0.129E-01
DAV: 7 -0.242890528538E+04 -0.11615E-02 -0.11249E-03 2355 0.891E-02 0.156E-01
DAV: 8 -0.242890721636E+04 -0.19310E-02 -0.23724E-03 2346 0.134E-01 0.277E-01
DAV: 9 -0.242890853163E+04 -0.13153E-02 -0.34456E-03 2049 0.740E-02 0.326E-01
DAV: 10 -0.242890861779E+04 -0.86168E-04 -0.43597E-04 1932 0.206E-02 0.304E-01
DAV: 11 -0.242890857614E+04 0.41658E-04 -0.14424E-05 1518 0.467E-03 0.302E-01
DAV: 12 -0.242890467760E+04 0.38985E-02 -0.36030E-03 2391 0.221E-01 0.245E-01
DAV: 13 -0.242890463857E+04 0.39032E-04 -0.37566E-03 1968 0.513E-02 0.216E-01
DAV: 14 -0.242890450035E+04 0.13821E-03 -0.17525E-04 2103 0.159E-02 0.207E-01
DAV: 15 -0.242890444246E+04 0.57896E-04 -0.11251E-05 1464 0.548E-03 0.208E-01
DAV: 16 -0.242890489574E+04 -0.45328E-03 -0.54194E-05 2130 0.348E-02 0.181E-01
DAV: 17 -0.242890613706E+04 -0.12413E-02 -0.52187E-04 2292 0.118E-01 0.143E-01
DAV: 18 -0.242890696384E+04 -0.82678E-03 -0.15400E-03 2067 0.651E-02 0.156E-01
DAV: 19 -0.242890717757E+04 -0.21373E-03 -0.58551E-04 2013 0.269E-02 0.165E-01
DAV: 20 -0.242890594675E+04 0.12308E-02 -0.17957E-04 2517 0.888E-02 0.167E-01
DAV: 21 -0.242890284533E+04 0.31014E-02 -0.29337E-03 2625 0.192E-01 0.208E-01
DAV: 22 -0.242890190527E+04 0.94006E-03 -0.58959E-03 2004 0.885E-02 0.227E-01
DAV: 23 -0.242890244825E+04 -0.54298E-03 -0.57770E-04 1968 0.300E-02 0.211E-01
DAV: 24 -0.242890217319E+04 0.27506E-03 -0.22478E-05 1671 0.115E-02 0.223E-01
DAV: 25 -0.242890232440E+04 -0.15121E-03 -0.10811E-05 1401 0.997E-03 0.210E-01
DAV: 26 -0.242890271822E+04 -0.39382E-03 -0.65345E-05 2103 0.275E-02 0.175E-01
DAV: 27 -0.242890395602E+04 -0.12378E-02 -0.16343E-04 2445 0.704E-02 0.121E-01
DAV: 28 -0.242890514518E+04 -0.11892E-02 -0.79949E-04 2418 0.997E-02 0.994E-02
DAV: 29 -0.242890603915E+04 -0.89397E-03 -0.18778E-03 2193 0.826E-02 0.961E-02
DAV: 30 -0.242890568679E+04 0.35236E-03 -0.82452E-04 2031 0.432E-02 0.100E-01
DAV: 31 -0.242890512946E+04 0.55732E-03 -0.22880E-04 2391 0.475E-02 0.106E-01
DAV: 32 -0.242890530700E+04 -0.17754E-03 -0.15583E-04 1932 0.168E-02 0.950E-02
DAV: 33 -0.242890688458E+04 -0.15776E-02 -0.40603E-04 2733 0.129E-01 0.100E-01
DAV: 34 -0.242890785242E+04 -0.96784E-03 -0.16665E-03 2058 0.639E-02 0.127E-01
DAV: 35 -0.242890804773E+04 -0.19531E-03 -0.60106E-04 1986 0.255E-02 0.145E-01
DAV: 36 -0.242890800324E+04 0.44488E-04 -0.99001E-06 1374 0.409E-03 0.146E-01
DAV: 37 -0.242890797882E+04 0.24420E-04 -0.18607E-06 1032 0.196E-03 0.145E-01
DAV: 38 -0.242890791472E+04 0.64100E-04 -0.42171E-07 1149 0.374E-03 0.144E-01
DAV: 39 -0.242890779736E+04 0.11736E-03 -0.55002E-06 1383 0.711E-03 0.140E-01
DAV: 40 -0.242890754165E+04 0.25571E-03 -0.28193E-05 1851 0.166E-02 0.133E-01
DAV: 41 -0.242890720137E+04 0.34027E-03 -0.48822E-05 2022 0.228E-02 0.125E-01
DAV: 42 -0.242890712418E+04 0.77188E-04 -0.95927E-05 1995 0.110E-02 0.118E-01
DAV: 43 -0.242890712945E+04 -0.52698E-05 -0.38928E-06 1059 0.193E-03
50 F= -.24289071E+04 E0= -.24289169E+04 d E =-.338891E-02
trial-energy change: -0.003389 1 .order -0.001476 -0.001893 -0.001059
step: 0.6361(harm= 0.6361) dis= 0.00348 next Energy= -2428.905889 (dE=-0.215E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890682640E+04 0.29778E-03 -0.38597E-01 1704 0.748E-01 0.202E-01
DAV: 2 -0.242890655374E+04 0.27266E-03 -0.99509E-03 2067 0.133E-01 0.116E-01
DAV: 3 -0.242890592523E+04 0.62852E-03 -0.25560E-03 2040 0.713E-02 0.947E-02
DAV: 4 -0.242890535296E+04 0.57227E-03 -0.92930E-04 2247 0.479E-02 0.781E-02
DAV: 5 -0.242890459060E+04 0.76236E-03 -0.26663E-04 2202 0.479E-02 0.879E-02
DAV: 6 -0.242890582297E+04 -0.12324E-02 -0.48110E-04 2472 0.835E-02 0.727E-02
DAV: 7 -0.242890680115E+04 -0.97818E-03 -0.16945E-03 2445 0.885E-02 0.789E-02
DAV: 8 -0.242890938390E+04 -0.25828E-02 -0.18350E-03 2436 0.169E-01 0.135E-01
DAV: 9 -0.242890431146E+04 0.50724E-02 -0.49770E-03 2625 0.307E-01 0.138E-01
DAV: 10 -0.242890640408E+04 -0.20926E-02 -0.48377E-04 2805 0.123E-01 0.927E-02
DAV: 11 -0.242891327243E+04 -0.68683E-02 -0.55600E-03 3039 0.345E-01 0.239E-01
DAV: 12 -0.242891544884E+04 -0.21764E-02 -0.11691E-02 1959 0.892E-02 0.341E-01
DAV: 13 -0.242891545572E+04 -0.68813E-05 -0.36967E-04 2076 0.189E-02 0.352E-01
DAV: 14 -0.242891877465E+04 -0.33189E-02 -0.53688E-04 2751 0.815E-02 0.402E-01
DAV: 15 -0.242890883764E+04 0.99370E-02 -0.49565E-03 3066 0.284E-01 0.246E-01
DAV: 16 -0.242890386139E+04 0.49762E-02 -0.17963E-02 2544 0.316E-01 0.148E-01
DAV: 17 -0.242890092291E+04 0.29385E-02 -0.17175E-02 2049 0.208E-01 0.253E-01
DAV: 18 -0.242890175153E+04 -0.82862E-03 -0.46153E-03 1932 0.677E-02 0.238E-01
DAV: 19 -0.242890207413E+04 -0.32260E-03 -0.76516E-05 2085 0.136E-02 0.227E-01
DAV: 20 -0.242890270145E+04 -0.62732E-03 -0.39921E-05 1959 0.226E-02 0.205E-01
DAV: 21 -0.242890322470E+04 -0.52325E-03 -0.16183E-04 2130 0.256E-02 0.184E-01
DAV: 22 -0.242890261879E+04 0.60591E-03 -0.10548E-04 2184 0.238E-02 0.205E-01
DAV: 23 -0.242890060200E+04 0.20168E-02 -0.53136E-04 2661 0.653E-02 0.284E-01
DAV: 24 -0.242890259494E+04 -0.19929E-02 -0.46140E-04 2382 0.593E-02 0.220E-01
DAV: 25 -0.242890277859E+04 -0.18365E-03 -0.10725E-04 1923 0.801E-03 0.220E-01
DAV: 26 -0.242890287831E+04 -0.99715E-04 -0.24176E-06 1338 0.348E-03 0.218E-01
DAV: 27 -0.242890256270E+04 0.31560E-03 -0.58390E-06 1464 0.129E-02 0.230E-01
DAV: 28 -0.242890211841E+04 0.44429E-03 -0.27719E-05 1689 0.115E-02 0.235E-01
DAV: 29 -0.242890174244E+04 0.37598E-03 -0.24199E-04 2112 0.252E-02 0.266E-01
DAV: 30 -0.242890091931E+04 0.82313E-03 -0.81901E-05 2076 0.254E-02 0.289E-01
DAV: 31 -0.242890083263E+04 0.86675E-04 -0.10547E-04 1923 0.104E-02 0.295E-01
DAV: 32 -0.242890086687E+04 -0.34241E-04 -0.10150E-06 1014 0.170E-03 0.294E-01
DAV: 33 -0.242890109122E+04 -0.22435E-03 -0.30156E-06 1293 0.583E-03 0.288E-01
DAV: 34 -0.242890240325E+04 -0.13120E-02 -0.22145E-04 2445 0.460E-02 0.241E-01
DAV: 35 -0.242890253906E+04 -0.13581E-03 -0.22117E-04 1914 0.125E-02 0.235E-01
DAV: 36 -0.242890262557E+04 -0.86503E-04 -0.22701E-06 1356 0.320E-03 0.232E-01
DAV: 37 -0.242890263346E+04 -0.78908E-05 -0.20071E-06 1023 0.146E-03
51 F= -.24289026E+04 E0= -.24289240E+04 d E =0.110708E-02
curvature: -1.87 expect dE=-0.253E-01 dE for cont linesearch -0.343E-04
trial: gam= 2.07833 g(F)= 0.135E-01 g(S)= 0.000E+00 ort =-0.853E-03 (trialstep = 0.769E-01)
search vector abs. value= 0.182E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890329222E+04 -0.66665E-03 -0.78002E-02 1704 0.335E-01 0.233E-01
DAV: 2 -0.242889897312E+04 0.43191E-02 -0.49044E-03 2229 0.107E-01 0.289E-01
DAV: 3 -0.242890094586E+04 -0.19727E-02 -0.10439E-03 2022 0.476E-02 0.251E-01
DAV: 4 -0.242890272570E+04 -0.17798E-02 -0.59028E-03 2679 0.736E-02 0.201E-01
DAV: 5 -0.242890448261E+04 -0.17569E-02 -0.35533E-03 2265 0.103E-01 0.149E-01
DAV: 6 -0.242890594163E+04 -0.14590E-02 -0.16364E-03 2148 0.884E-02 0.142E-01
DAV: 7 -0.242890660877E+04 -0.66714E-03 -0.12587E-03 2040 0.557E-02 0.156E-01
DAV: 8 -0.242890695014E+04 -0.34137E-03 -0.12123E-04 2211 0.337E-02 0.143E-01
DAV: 9 -0.242890767447E+04 -0.72433E-03 -0.23652E-04 2580 0.639E-02 0.136E-01
DAV: 10 -0.242890937250E+04 -0.16980E-02 -0.11038E-03 2472 0.115E-01 0.169E-01
DAV: 11 -0.242890720442E+04 0.21681E-02 -0.11890E-03 2427 0.136E-01 0.149E-01
DAV: 12 -0.242890460840E+04 0.25960E-02 -0.36649E-03 2742 0.176E-01 0.154E-01
DAV: 13 -0.242890355686E+04 0.10515E-02 -0.40695E-03 2058 0.858E-02 0.178E-01
DAV: 14 -0.242890086638E+04 0.26905E-02 -0.56611E-04 2742 0.879E-02 0.278E-01
DAV: 15 -0.242890555116E+04 -0.46848E-02 -0.36382E-03 2508 0.222E-01 0.826E-02
DAV: 16 -0.242890561338E+04 -0.62218E-04 -0.16233E-03 1941 0.375E-02 0.102E-01
DAV: 17 -0.242890590979E+04 -0.29641E-03 -0.16743E-04 2094 0.277E-02 0.829E-02
DAV: 18 -0.242890563246E+04 0.27733E-03 -0.31928E-05 1950 0.243E-02 0.898E-02
DAV: 19 -0.242890597993E+04 -0.34747E-03 -0.75914E-06 1770 0.284E-02 0.800E-02
DAV: 20 -0.242890662017E+04 -0.64024E-03 -0.25932E-04 2481 0.578E-02 0.755E-02
DAV: 21 -0.242890706687E+04 -0.44670E-03 -0.50482E-04 2067 0.415E-02 0.832E-02
DAV: 22 -0.242890714321E+04 -0.76335E-04 -0.26634E-04 1932 0.167E-02 0.914E-02
DAV: 23 -0.242890714088E+04 0.23288E-05 -0.43992E-06 1113 0.220E-03
52 F= -.24289071E+04 E0= -.24289179E+04 d E =-.450742E-02
trial-energy change: -0.004507 1 .order -0.000561 -0.000901 -0.000222
step: 0.0776(harm= 0.1021) dis= 0.00089 next Energy= -2428.907142 (dE=-0.451E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890714581E+04 -0.26018E-05 -0.70219E-06 996 0.322E-03 0.930E-02
DAV: 2 -0.242890645878E+04 0.68703E-03 -0.11126E-03 2751 0.595E-02 0.739E-02
DAV: 3 -0.242890609125E+04 0.36753E-03 -0.10892E-03 2085 0.403E-02 0.684E-02
DAV: 4 -0.242890542907E+04 0.66217E-03 -0.22498E-04 2391 0.520E-02 0.734E-02
DAV: 5 -0.242890828987E+04 -0.28608E-02 -0.21051E-03 2661 0.232E-01 0.990E-02
DAV: 6 -0.242890610464E+04 0.21852E-02 -0.10063E-03 2796 0.182E-01 0.767E-02
DAV: 7 -0.242890341865E+04 0.26860E-02 -0.28944E-03 2724 0.159E-01 0.168E-01
DAV: 8 -0.242890750143E+04 -0.40828E-02 -0.29048E-03 2940 0.304E-01 0.740E-02
DAV: 9 -0.242890971238E+04 -0.22110E-02 -0.71900E-03 2058 0.122E-01 0.146E-01
DAV: 10 -0.242891523271E+04 -0.55203E-02 -0.37213E-03 2742 0.216E-01 0.252E-01
DAV: 11 -0.242891526832E+04 -0.35608E-04 -0.61002E-03 1905 0.692E-02 0.304E-01
DAV: 12 -0.242891510523E+04 0.16309E-03 -0.10685E-04 2121 0.109E-02 0.301E-01
DAV: 13 -0.242891504327E+04 0.61959E-04 -0.31857E-06 1185 0.271E-03 0.299E-01
DAV: 14 -0.242891503187E+04 0.11402E-04 -0.10283E-06 1050 0.130E-03 0.299E-01
DAV: 15 -0.242891379566E+04 0.12362E-02 -0.85633E-05 2310 0.359E-02 0.280E-01
DAV: 16 -0.242890842900E+04 0.53667E-02 -0.31644E-03 3048 0.204E-01 0.178E-01
DAV: 17 -0.242890812016E+04 0.30884E-03 -0.56470E-03 1977 0.772E-02 0.111E-01
DAV: 18 -0.242890759181E+04 0.52835E-03 -0.47655E-04 2553 0.484E-02 0.953E-02
DAV: 19 -0.242890746437E+04 0.12745E-03 -0.37785E-04 2031 0.247E-02 0.894E-02
DAV: 20 -0.242890722349E+04 0.24088E-03 -0.18638E-05 1743 0.211E-02 0.879E-02
DAV: 21 -0.242890694728E+04 0.27621E-03 -0.10157E-04 2121 0.247E-02 0.833E-02
DAV: 22 -0.242890606297E+04 0.88431E-03 -0.31582E-04 2706 0.788E-02 0.910E-02
DAV: 23 -0.242890628524E+04 -0.22227E-03 -0.45557E-04 1923 0.235E-02 0.962E-02
DAV: 24 -0.242890628279E+04 0.24525E-05 -0.27238E-05 1662 0.504E-03
53 F= -.24289063E+04 E0= -.24289188E+04 d E =-.364933E-02
curvature: -0.04 expect dE=-0.263E-03 dE for cont linesearch -0.380E-05
ZBRENT: increasing intervall
opt : 0.0790 next Energy= -2428.906290 (dE=-0.366E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890630245E+04 -0.17207E-04 -0.26974E-05 1365 0.638E-03 0.942E-02
DAV: 2 -0.242890570239E+04 0.60006E-03 -0.58278E-04 2463 0.392E-02 0.737E-02
DAV: 3 -0.242890523638E+04 0.46601E-03 -0.40762E-04 2184 0.345E-02 0.807E-02
DAV: 4 -0.242890544897E+04 -0.21259E-03 -0.13504E-04 1959 0.170E-02 0.794E-02
DAV: 5 -0.242890554676E+04 -0.97789E-04 -0.23291E-04 1995 0.204E-02 0.816E-02
DAV: 6 -0.242890705385E+04 -0.15071E-02 -0.90279E-04 2904 0.131E-01 0.926E-02
DAV: 7 -0.242890956280E+04 -0.25089E-02 -0.46201E-03 2391 0.161E-01 0.173E-01
DAV: 8 -0.242890685036E+04 0.27124E-02 -0.28475E-03 2391 0.169E-01 0.145E-01
DAV: 9 -0.242890507231E+04 0.17780E-02 -0.49580E-03 2625 0.147E-01 0.107E-01
DAV: 10 -0.242890333751E+04 0.17348E-02 -0.34129E-03 2445 0.117E-01 0.168E-01
DAV: 11 -0.242890481865E+04 -0.14811E-02 -0.13919E-03 2094 0.745E-02 0.110E-01
DAV: 12 -0.242890508445E+04 -0.26579E-03 -0.67484E-04 2022 0.287E-02 0.989E-02
DAV: 13 -0.242890546751E+04 -0.38306E-03 -0.37241E-04 2409 0.380E-02 0.972E-02
DAV: 14 -0.242890596293E+04 -0.49543E-03 -0.61828E-05 2067 0.420E-02 0.853E-02
DAV: 15 -0.242890691702E+04 -0.95408E-03 -0.47152E-04 2706 0.889E-02 0.890E-02
DAV: 16 -0.242890739772E+04 -0.48071E-03 -0.13002E-03 2049 0.449E-02 0.119E-01
DAV: 17 -0.242890744370E+04 -0.45976E-04 -0.15582E-04 1941 0.125E-02 0.128E-01
DAV: 18 -0.242890744887E+04 -0.51707E-05 -0.32607E-06 1149 0.177E-03
54 F= -.24289074E+04 E0= -.24289179E+04 d E =-.481541E-02
curvature: -0.08 expect dE=-0.515E-03 dE for cont linesearch -0.286E-05
ZBRENT: increasing intervall
opt : 0.0818 next Energy= -2428.907452 (dE=-0.482E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890739119E+04 0.52514E-04 -0.99789E-05 1797 0.131E-02 0.132E-01
DAV: 2 -0.242890653757E+04 0.85362E-03 -0.19828E-03 2697 0.767E-02 0.882E-02
DAV: 3 -0.242890612146E+04 0.41611E-03 -0.21313E-03 2076 0.540E-02 0.852E-02
DAV: 4 -0.242890551609E+04 0.60537E-03 -0.53703E-04 2364 0.491E-02 0.716E-02
DAV: 5 -0.242890627015E+04 -0.75406E-03 -0.33212E-04 2301 0.575E-02 0.634E-02
DAV: 6 -0.242891085616E+04 -0.45860E-02 -0.64274E-03 2913 0.317E-01 0.180E-01
DAV: 7 -0.242890702428E+04 0.38319E-02 -0.40512E-03 2562 0.231E-01 0.121E-01
DAV: 8 -0.242890628065E+04 0.74363E-03 -0.23825E-03 2463 0.776E-02 0.906E-02
DAV: 9 -0.242890599379E+04 0.28686E-03 -0.66909E-04 2067 0.389E-02 0.827E-02
DAV: 10 -0.242890483034E+04 0.11635E-02 -0.30283E-04 2598 0.834E-02 0.115E-01
DAV: 11 -0.242890495596E+04 -0.12562E-03 -0.61293E-04 1905 0.201E-02 0.102E-01
DAV: 12 -0.242890499312E+04 -0.37162E-04 -0.13314E-05 1509 0.545E-03 0.100E-01
DAV: 13 -0.242890543486E+04 -0.44173E-03 -0.28935E-05 1950 0.270E-02 0.880E-02
DAV: 14 -0.242890654693E+04 -0.11121E-02 -0.50218E-04 2112 0.670E-02 0.124E-01
DAV: 15 -0.242890601752E+04 0.52941E-03 -0.23086E-04 2031 0.386E-02 0.101E-01
DAV: 16 -0.242890678251E+04 -0.76499E-03 -0.89520E-05 2103 0.547E-02 0.120E-01
DAV: 17 -0.242890643816E+04 0.34435E-03 -0.18757E-04 2031 0.227E-02 0.985E-02
DAV: 18 -0.242890426428E+04 0.21739E-02 -0.29217E-03 2085 0.135E-01 0.217E-01
DAV: 19 -0.242890358015E+04 0.68413E-03 -0.17729E-03 2076 0.534E-02 0.303E-01
DAV: 20 -0.242890429680E+04 -0.71665E-03 -0.51067E-04 2058 0.406E-02 0.226E-01
DAV: 21 -0.242890504484E+04 -0.74804E-03 -0.12521E-04 2166 0.370E-02 0.200E-01
DAV: 22 -0.242890530239E+04 -0.25756E-03 -0.12451E-04 2004 0.247E-02 0.171E-01
DAV: 23 -0.242890546873E+04 -0.16634E-03 -0.94031E-05 2022 0.223E-02 0.135E-01
DAV: 24 -0.242890517397E+04 0.29477E-03 -0.57073E-05 2193 0.205E-02 0.135E-01
DAV: 25 -0.242890512630E+04 0.47670E-04 -0.53256E-05 1968 0.765E-03 0.131E-01
DAV: 26 -0.242890515414E+04 -0.27841E-04 -0.28132E-06 996 0.267E-03 0.128E-01
DAV: 27 -0.242890516366E+04 -0.95202E-05 -0.64335E-07 951 0.963E-04
55 F= -.24289052E+04 E0= -.24289205E+04 d E =-.253020E-02
curvature: -0.08 expect dE=-0.577E-03 dE for cont linesearch -0.140E-04
ZBRENT: increasing intervall
opt : 0.0874 next Energy= -2428.905211 (dE=-0.258E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890519932E+04 -0.45178E-04 -0.40781E-04 1707 0.242E-02 0.126E-01
DAV: 2 -0.242890375231E+04 0.14470E-02 -0.19746E-03 2778 0.810E-02 0.145E-01
DAV: 3 -0.242890438795E+04 -0.63564E-03 -0.62769E-04 2040 0.293E-02 0.130E-01
DAV: 4 -0.242890632812E+04 -0.19402E-02 -0.50893E-03 2877 0.152E-01 0.107E-01
DAV: 5 -0.242890756404E+04 -0.12359E-02 -0.40911E-03 2040 0.924E-02 0.172E-01
DAV: 6 -0.242890690794E+04 0.65611E-03 -0.89673E-04 2094 0.569E-02 0.184E-01
DAV: 7 -0.242890717057E+04 -0.26263E-03 -0.61962E-05 1833 0.191E-02 0.178E-01
DAV: 8 -0.242890737597E+04 -0.20540E-03 -0.13786E-05 1518 0.153E-02 0.181E-01
DAV: 9 -0.242890720075E+04 0.17521E-03 -0.22390E-05 1662 0.129E-02 0.183E-01
DAV: 10 -0.242890828461E+04 -0.10839E-02 -0.23512E-04 2715 0.736E-02 0.207E-01
DAV: 11 -0.242889920628E+04 0.90783E-02 -0.70477E-03 2976 0.391E-01 0.382E-01
DAV: 12 -0.242890392379E+04 -0.47175E-02 -0.53658E-03 2049 0.134E-01 0.157E-01
DAV: 13 -0.242890493314E+04 -0.10094E-02 -0.87831E-04 2364 0.563E-02 0.113E-01
DAV: 14 -0.242890406618E+04 0.86697E-03 -0.31632E-04 2355 0.511E-02 0.155E-01
DAV: 15 -0.242890324746E+04 0.81871E-03 -0.43494E-04 2301 0.386E-02 0.184E-01
DAV: 16 -0.242890392591E+04 -0.67845E-03 -0.15565E-04 2301 0.301E-02 0.148E-01
DAV: 17 -0.242890427030E+04 -0.34439E-03 -0.93689E-05 2094 0.180E-02 0.136E-01
DAV: 18 -0.242890499115E+04 -0.72085E-03 -0.15634E-04 2472 0.444E-02 0.109E-01
DAV: 19 -0.242890525494E+04 -0.26379E-03 -0.37040E-04 2013 0.235E-02 0.119E-01
DAV: 20 -0.242890527750E+04 -0.22566E-04 -0.34371E-05 1635 0.595E-03 0.121E-01
DAV: 21 -0.242890530018E+04 -0.22677E-04 -0.10751E-06 1059 0.185E-03 0.120E-01
DAV: 22 -0.242890526142E+04 0.38759E-04 -0.13889E-06 1032 0.305E-03 0.124E-01
DAV: 23 -0.242890523594E+04 0.25479E-04 -0.11026E-06 951 0.203E-03 0.123E-01
DAV: 24 -0.242890542914E+04 -0.19319E-03 -0.33263E-06 1482 0.135E-02 0.119E-01
DAV: 25 -0.242890562030E+04 -0.19117E-03 -0.61080E-05 1842 0.152E-02 0.119E-01
DAV: 26 -0.242890580731E+04 -0.18701E-03 -0.22648E-05 1734 0.163E-02 0.114E-01
DAV: 27 -0.242890603262E+04 -0.22531E-03 -0.48451E-05 1977 0.201E-02 0.112E-01
DAV: 28 -0.242890606035E+04 -0.27721E-04 -0.62007E-05 1878 0.802E-03 0.119E-01
DAV: 29 -0.242890602717E+04 0.33173E-04 -0.98615E-07 978 0.320E-03 0.122E-01
DAV: 30 -0.242890604280E+04 -0.15630E-04 -0.17204E-06 951 0.172E-03 0.124E-01
DAV: 31 -0.242890605431E+04 -0.11508E-04 -0.76546E-07 924 0.135E-03 0.125E-01
DAV: 32 -0.242890609645E+04 -0.42141E-04 -0.93789E-06 1077 0.387E-03 0.133E-01
DAV: 33 -0.242890604033E+04 0.56122E-04 -0.28400E-05 1896 0.998E-03 0.155E-01
DAV: 34 -0.242890595755E+04 0.82780E-04 -0.12205E-05 1464 0.876E-03 0.166E-01
DAV: 35 -0.242890591416E+04 0.43393E-04 -0.19643E-05 1446 0.467E-03 0.156E-01
DAV: 36 -0.242890610574E+04 -0.19159E-03 -0.19677E-05 1689 0.186E-02 0.136E-01
DAV: 37 -0.242890618748E+04 -0.81734E-04 -0.53029E-05 1968 0.105E-02 0.121E-01
DAV: 38 -0.242890632784E+04 -0.14036E-03 -0.12542E-05 1554 0.127E-02 0.120E-01
DAV: 39 -0.242890638048E+04 -0.52646E-04 -0.27175E-05 1815 0.678E-03 0.122E-01
DAV: 40 -0.242890639999E+04 -0.19504E-04 -0.24748E-06 1050 0.245E-03 0.122E-01
DAV: 41 -0.242890639501E+04 0.49760E-05 -0.78701E-07 978 0.102E-03
56 F= -.24289064E+04 E0= -.24289186E+04 d E =-.376156E-02
curvature: -0.28 expect dE=-0.173E-02 dE for cont linesearch -0.184E-04
ZBRENT: increasing intervall
opt : 0.0985 next Energy= -2428.906410 (dE=-0.378E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890645882E+04 -0.58833E-04 -0.16312E-03 1734 0.485E-02 0.119E-01
DAV: 2 -0.242890572100E+04 0.73782E-03 -0.13434E-03 2760 0.657E-02 0.914E-02
DAV: 3 -0.242890522323E+04 0.49777E-03 -0.12947E-03 2085 0.484E-02 0.948E-02
DAV: 4 -0.242890491506E+04 0.30818E-03 -0.32521E-04 2112 0.270E-02 0.941E-02
DAV: 5 -0.242890514434E+04 -0.22929E-03 -0.90293E-05 2049 0.139E-02 0.879E-02
DAV: 6 -0.242890731139E+04 -0.21670E-02 -0.25520E-03 2958 0.201E-01 0.100E-01
DAV: 7 -0.242890750926E+04 -0.19787E-03 -0.31948E-03 1923 0.452E-02 0.128E-01
DAV: 8 -0.242890766575E+04 -0.15649E-03 -0.16518E-04 2301 0.149E-02 0.140E-01
DAV: 9 -0.242890747482E+04 0.19093E-03 -0.12499E-05 1581 0.130E-02 0.137E-01
DAV: 10 -0.242890574894E+04 0.17259E-02 -0.18906E-03 2985 0.138E-01 0.104E-01
DAV: 11 -0.242890364742E+04 0.21015E-02 -0.76444E-03 2427 0.174E-01 0.205E-01
DAV: 12 -0.242890626779E+04 -0.26204E-02 -0.64181E-03 2787 0.234E-01 0.843E-02
DAV: 13 -0.242890741229E+04 -0.11445E-02 -0.68460E-03 2004 0.866E-02 0.152E-01
DAV: 14 -0.242890836122E+04 -0.94893E-03 -0.85225E-04 2499 0.639E-02 0.199E-01
DAV: 15 -0.242890892064E+04 -0.55942E-03 -0.65177E-04 2031 0.404E-02 0.234E-01
DAV: 16 -0.242890921157E+04 -0.29093E-03 -0.12052E-04 2121 0.185E-02 0.247E-01
DAV: 17 -0.242890942475E+04 -0.21318E-03 -0.58671E-05 1914 0.130E-02 0.260E-01
DAV: 18 -0.242890921403E+04 0.21072E-03 -0.16083E-05 1563 0.104E-02 0.258E-01
DAV: 19 -0.242890875345E+04 0.46058E-03 -0.74258E-05 2085 0.245E-02 0.245E-01
DAV: 20 -0.242890876104E+04 -0.75889E-05 -0.72305E-05 1860 0.734E-03
57 F= -.24289088E+04 E0= -.24289184E+04 d E =-.612759E-02
curvature: -0.24 expect dE=-0.174E-02 dE for cont linesearch -0.170E-05
trial: gam= 0.30860 g(F)= 0.738E-02 g(S)= 0.000E+00 ort = 0.114E-02 (trialstep = 0.812E-01)
search vector abs. value= 0.254E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890849792E+04 0.25554E-03 -0.15030E-02 1959 0.157E-01 0.231E-01
DAV: 2 -0.242890715916E+04 0.13388E-02 -0.80312E-03 2085 0.127E-01 0.120E-01
DAV: 3 -0.242890682001E+04 0.33914E-03 -0.51201E-03 2031 0.676E-02 0.109E-01
DAV: 4 -0.242890629512E+04 0.52489E-03 -0.12812E-03 2157 0.427E-02 0.662E-02
DAV: 5 -0.242890593177E+04 0.36335E-03 -0.34717E-04 2031 0.324E-02 0.709E-02
DAV: 6 -0.242890674732E+04 -0.81555E-03 -0.23360E-04 2346 0.642E-02 0.678E-02
DAV: 7 -0.242890974640E+04 -0.29991E-02 -0.45038E-03 2787 0.247E-01 0.119E-01
DAV: 8 -0.242890848614E+04 0.12603E-02 -0.30888E-03 2031 0.105E-01 0.121E-01
DAV: 9 -0.242890773633E+04 0.74981E-03 -0.87510E-04 2517 0.639E-02 0.882E-02
DAV: 10 -0.242890712035E+04 0.61598E-03 -0.17623E-03 2445 0.839E-02 0.853E-02
DAV: 11 -0.242890546524E+04 0.16551E-02 -0.95260E-04 2832 0.140E-01 0.137E-01
DAV: 12 -0.242890493502E+04 0.53023E-03 -0.33694E-03 2031 0.691E-02 0.185E-01
DAV: 13 -0.242890506144E+04 -0.12642E-03 -0.30841E-04 1950 0.179E-02 0.194E-01
DAV: 14 -0.242890460882E+04 0.45262E-03 -0.55420E-05 2139 0.274E-02 0.219E-01
DAV: 15 -0.242890536799E+04 -0.75917E-03 -0.31881E-04 2526 0.619E-02 0.157E-01
DAV: 16 -0.242890581240E+04 -0.44440E-03 -0.17461E-03 2148 0.643E-02 0.102E-01
DAV: 17 -0.242890648832E+04 -0.67593E-03 -0.51567E-04 2382 0.627E-02 0.825E-02
DAV: 18 -0.242890676057E+04 -0.27224E-03 -0.72672E-04 2031 0.331E-02 0.760E-02
DAV: 19 -0.242890693191E+04 -0.17134E-03 -0.19965E-05 1725 0.156E-02 0.752E-02
DAV: 20 -0.242890739955E+04 -0.46764E-03 -0.18674E-04 2544 0.440E-02 0.806E-02
DAV: 21 -0.242890840246E+04 -0.10029E-02 -0.65785E-04 2544 0.853E-02 0.109E-01
DAV: 22 -0.242890842529E+04 -0.22831E-04 -0.91424E-04 1923 0.271E-02 0.134E-01
DAV: 23 -0.242890847265E+04 -0.47359E-04 -0.12353E-05 1590 0.503E-03 0.132E-01
DAV: 24 -0.242890847829E+04 -0.56337E-05 -0.29744E-06 1086 0.160E-03
58 F= -.24289085E+04 E0= -.24289184E+04 d E =0.282756E-03
ZBRENT: can't locate minimum, use default step
trial-energy change: 0.000283 1 .order -0.000568 -0.000628 -0.000509
step: 0.3250(harm= 0.4287) dis= 0.00134 next Energy= -2428.910418 (dE=-0.166E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890931776E+04 -0.84511E-03 -0.13749E-01 1704 0.452E-01 0.179E-01
DAV: 2 -0.242890848889E+04 0.82887E-03 -0.57476E-03 2355 0.114E-01 0.111E-01
DAV: 3 -0.242890802720E+04 0.46169E-03 -0.36917E-03 2022 0.693E-02 0.938E-02
DAV: 4 -0.242890749850E+04 0.52869E-03 -0.84850E-04 2184 0.468E-02 0.640E-02
DAV: 5 -0.242890683669E+04 0.66182E-03 -0.30935E-04 2256 0.501E-02 0.724E-02
DAV: 6 -0.242890834946E+04 -0.15128E-02 -0.63415E-04 2553 0.123E-01 0.629E-02
DAV: 7 -0.242891015850E+04 -0.18090E-02 -0.34015E-03 2463 0.139E-01 0.104E-01
DAV: 8 -0.242890901689E+04 0.11416E-02 -0.13960E-03 2076 0.858E-02 0.102E-01
DAV: 9 -0.242890792000E+04 0.10969E-02 -0.14056E-03 2823 0.943E-02 0.756E-02
DAV: 10 -0.242890516897E+04 0.27510E-02 -0.33018E-03 2850 0.194E-01 0.162E-01
DAV: 11 -0.242890560154E+04 -0.43257E-03 -0.39241E-03 1914 0.558E-02 0.177E-01
DAV: 12 -0.242890523347E+04 0.36807E-03 -0.42757E-05 1977 0.142E-02 0.181E-01
DAV: 13 -0.242890477078E+04 0.46269E-03 -0.16320E-04 2553 0.278E-02 0.208E-01
DAV: 14 -0.242890506396E+04 -0.29317E-03 -0.21683E-04 1959 0.146E-02 0.221E-01
DAV: 15 -0.242890459880E+04 0.46515E-03 -0.22518E-05 1608 0.113E-02 0.222E-01
DAV: 16 -0.242890567857E+04 -0.10798E-02 -0.25287E-04 2103 0.247E-02 0.243E-01
DAV: 17 -0.242890810151E+04 -0.24229E-02 -0.76640E-04 2526 0.115E-01 0.270E-01
DAV: 18 -0.242890951944E+04 -0.14179E-02 -0.19316E-03 2319 0.111E-01 0.298E-01
DAV: 19 -0.242891023788E+04 -0.71844E-03 -0.20531E-03 2049 0.629E-02 0.275E-01
DAV: 20 -0.242891029205E+04 -0.54171E-04 -0.33528E-04 1914 0.176E-02 0.259E-01
DAV: 21 -0.242891012537E+04 0.16669E-03 -0.57413E-06 1473 0.895E-03 0.254E-01
DAV: 22 -0.242890972189E+04 0.40348E-03 -0.13720E-04 1986 0.129E-02 0.221E-01
DAV: 23 -0.242890968127E+04 0.40616E-04 -0.11815E-05 1572 0.100E-02 0.225E-01
DAV: 24 -0.242890960671E+04 0.74561E-04 -0.21896E-05 1563 0.766E-03 0.228E-01
DAV: 25 -0.242890949752E+04 0.10919E-03 -0.38787E-05 1878 0.764E-03 0.224E-01
DAV: 26 -0.242890950067E+04 -0.31526E-05 -0.43812E-06 978 0.235E-03
59 F= -.24289095E+04 E0= -.24289202E+04 d E =-.739629E-03
curvature: -0.64 expect dE=-0.187E-02 dE for cont linesearch -0.771E-04
ZBRENT: extrapolating
opt : 0.4193 next Energy= -2428.909583 (dE=-0.822E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890947624E+04 0.21281E-04 -0.20518E-02 1716 0.175E-01 0.231E-01
DAV: 2 -0.242890832569E+04 0.11505E-02 -0.27115E-03 2040 0.655E-02 0.103E-01
DAV: 3 -0.242890759970E+04 0.72599E-03 -0.85631E-04 2202 0.580E-02 0.835E-02
DAV: 4 -0.242890718866E+04 0.41103E-03 -0.92637E-04 2130 0.409E-02 0.740E-02
DAV: 5 -0.242890718858E+04 0.80647E-07 -0.25525E-04 1914 0.156E-02 0.800E-02
DAV: 6 -0.242890739771E+04 -0.20913E-03 -0.15405E-05 1662 0.122E-02 0.901E-02
DAV: 7 -0.242890911092E+04 -0.17132E-02 -0.11317E-03 2247 0.101E-01 0.214E-01
DAV: 8 -0.242891159693E+04 -0.24860E-02 -0.25631E-03 2130 0.112E-01 0.353E-01
DAV: 9 -0.242890808513E+04 0.35118E-02 -0.46288E-03 2094 0.166E-01 0.109E-01
DAV: 10 -0.242890539839E+04 0.26867E-02 -0.43182E-03 2274 0.156E-01 0.238E-01
DAV: 11 -0.242890773224E+04 -0.23338E-02 -0.18971E-03 2130 0.139E-01 0.868E-02
DAV: 12 -0.242891103723E+04 -0.33050E-02 -0.32247E-03 2319 0.195E-01 0.253E-01
DAV: 13 -0.242891381234E+04 -0.27751E-02 -0.42854E-03 2094 0.110E-01 0.338E-01
DAV: 14 -0.242891407936E+04 -0.26701E-03 -0.16641E-03 1896 0.395E-02 0.304E-01
DAV: 15 -0.242891422831E+04 -0.14895E-03 -0.26821E-05 1896 0.577E-03 0.315E-01
DAV: 16 -0.242891387322E+04 0.35509E-03 -0.14754E-04 2013 0.139E-02 0.293E-01
DAV: 17 -0.242891295434E+04 0.91888E-03 -0.78360E-05 2049 0.295E-02 0.264E-01
DAV: 18 -0.242891162619E+04 0.13281E-02 -0.26982E-04 2130 0.494E-02 0.224E-01
DAV: 19 -0.242890797966E+04 0.36465E-02 -0.21664E-03 2499 0.197E-01 0.143E-01
DAV: 20 -0.242890548827E+04 0.24914E-02 -0.49191E-03 2139 0.159E-01 0.182E-01
DAV: 21 -0.242890519005E+04 0.29822E-03 -0.35442E-03 1995 0.635E-02 0.174E-01
DAV: 22 -0.242890513866E+04 0.51388E-04 -0.13242E-04 2022 0.111E-02 0.173E-01
DAV: 23 -0.242890538774E+04 -0.24907E-03 -0.63852E-06 1473 0.111E-02 0.156E-01
DAV: 24 -0.242890551157E+04 -0.12384E-03 -0.21446E-05 1671 0.749E-03 0.149E-01
DAV: 25 -0.242890572600E+04 -0.21442E-03 -0.33783E-05 1752 0.130E-02 0.145E-01
DAV: 26 -0.242890585550E+04 -0.12950E-03 -0.21819E-05 1644 0.856E-03 0.140E-01
DAV: 27 -0.242890624717E+04 -0.39167E-03 -0.13506E-05 1680 0.214E-02 0.119E-01
DAV: 28 -0.242890746326E+04 -0.12161E-02 -0.32055E-04 2418 0.858E-02 0.758E-02
DAV: 29 -0.242890829576E+04 -0.83250E-03 -0.80346E-04 2148 0.669E-02 0.956E-02
DAV: 30 -0.242890866605E+04 -0.37029E-03 -0.65534E-04 2031 0.334E-02 0.999E-02
DAV: 31 -0.242890875088E+04 -0.84834E-04 -0.52148E-05 1761 0.809E-03 0.102E-01
DAV: 32 -0.242890898526E+04 -0.23438E-03 -0.10135E-05 1572 0.167E-02 0.108E-01
DAV: 33 -0.242891044679E+04 -0.14615E-02 -0.43738E-04 2373 0.873E-02 0.165E-01
DAV: 34 -0.242891002883E+04 0.41797E-03 -0.33836E-04 1950 0.272E-02 0.137E-01
DAV: 35 -0.242890931613E+04 0.71269E-03 -0.76772E-05 2094 0.411E-02 0.115E-01
DAV: 36 -0.242890899096E+04 0.32517E-03 -0.12903E-04 2004 0.228E-02 0.103E-01
DAV: 37 -0.242890776836E+04 0.12226E-02 -0.29879E-04 2508 0.869E-02 0.915E-02
DAV: 38 -0.242890729342E+04 0.47494E-03 -0.78469E-04 2022 0.439E-02 0.931E-02
DAV: 39 -0.242890697164E+04 0.32178E-03 -0.26592E-04 2283 0.301E-02 0.973E-02
DAV: 40 -0.242890698028E+04 -0.86415E-05 -0.84413E-05 1896 0.855E-03
60 F= -.24289070E+04 E0= -.24289214E+04 d E =0.178076E-02
curvature: -0.69 expect dE=-0.285E-02 dE for cont linesearch -0.160E-06
trial: gam= 0.76779 g(F)= 0.415E-02 g(S)= 0.000E+00 ort = 0.769E-04 (trialstep = 0.149E+00)
search vector abs. value= 0.192E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890740606E+04 -0.43443E-03 -0.32938E-02 1734 0.221E-01 0.105E-01
DAV: 2 -0.242890643680E+04 0.96927E-03 -0.16288E-03 2382 0.713E-02 0.116E-01
DAV: 3 -0.242890683324E+04 -0.39644E-03 -0.52542E-04 2013 0.262E-02 0.108E-01
DAV: 4 -0.242890772299E+04 -0.88975E-03 -0.15373E-03 2733 0.729E-02 0.847E-02
DAV: 5 -0.242890884164E+04 -0.11187E-02 -0.21887E-03 2346 0.954E-02 0.124E-01
DAV: 6 -0.242890942331E+04 -0.58167E-03 -0.15081E-03 2040 0.501E-02 0.168E-01
DAV: 7 -0.242890952914E+04 -0.10583E-03 -0.11902E-04 2004 0.131E-02 0.172E-01
DAV: 8 -0.242890949019E+04 0.38945E-04 -0.10755E-05 1347 0.417E-03 0.175E-01
DAV: 9 -0.242890665253E+04 0.28377E-02 -0.15986E-03 2706 0.178E-01 0.212E-01
DAV: 10 -0.242890773148E+04 -0.10790E-02 -0.12089E-03 2004 0.579E-02 0.144E-01
DAV: 11 -0.242890843214E+04 -0.70066E-03 -0.25929E-04 2589 0.569E-02 0.130E-01
DAV: 12 -0.242890993216E+04 -0.15000E-02 -0.11162E-03 2481 0.123E-01 0.129E-01
DAV: 13 -0.242891068937E+04 -0.75721E-03 -0.19527E-03 2013 0.531E-02 0.172E-01
DAV: 14 -0.242891079157E+04 -0.10219E-03 -0.24552E-04 1959 0.161E-02 0.186E-01
DAV: 15 -0.242891084048E+04 -0.48911E-04 -0.62930E-06 1392 0.376E-03 0.187E-01
DAV: 16 -0.242891080065E+04 0.39827E-04 -0.24092E-06 1059 0.272E-03 0.189E-01
DAV: 17 -0.242891045817E+04 0.34249E-03 -0.11854E-05 1527 0.198E-02 0.186E-01
DAV: 18 -0.242890992131E+04 0.53686E-03 -0.14313E-04 2202 0.341E-02 0.175E-01
DAV: 19 -0.242890938250E+04 0.53881E-03 -0.24683E-04 2265 0.408E-02 0.163E-01
DAV: 20 -0.242890927949E+04 0.10300E-03 -0.25854E-04 1986 0.187E-02 0.147E-01
DAV: 21 -0.242890930939E+04 -0.29898E-04 -0.11778E-05 1248 0.389E-03 0.145E-01
DAV: 22 -0.242890931279E+04 -0.34025E-05 -0.12023E-06 978 0.113E-03
61 F= -.24289093E+04 E0= -.24289200E+04 d E =-.233252E-02
trial-energy change: -0.002333 1 .order -0.000511 -0.000627 -0.000396
step: 0.4039(harm= 0.4039) dis= 0.00139 next Energy= -2428.907830 (dE=-0.850E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890952592E+04 -0.21653E-03 -0.96728E-02 1704 0.378E-01 0.167E-01
DAV: 2 -0.242890881998E+04 0.70594E-03 -0.44676E-03 2211 0.997E-02 0.102E-01
DAV: 3 -0.242890844098E+04 0.37900E-03 -0.29031E-03 2013 0.629E-02 0.919E-02
DAV: 4 -0.242890800022E+04 0.44076E-03 -0.81438E-04 2265 0.392E-02 0.684E-02
DAV: 5 -0.242890787570E+04 0.12452E-03 -0.27088E-04 1995 0.185E-02 0.704E-02
DAV: 6 -0.242890791955E+04 -0.43847E-04 -0.16449E-05 1455 0.580E-03 0.690E-02
DAV: 7 -0.242890827670E+04 -0.35715E-03 -0.73678E-04 2031 0.423E-02 0.961E-02
DAV: 8 -0.242890816885E+04 0.10785E-03 -0.33969E-04 1986 0.213E-02 0.141E-01
DAV: 9 -0.242890952753E+04 -0.13587E-02 -0.14183E-03 2211 0.121E-01 0.104E-01
DAV: 10 -0.242891311608E+04 -0.35886E-02 -0.39823E-03 2382 0.221E-01 0.222E-01
DAV: 11 -0.242890935419E+04 0.37619E-02 -0.27830E-03 2463 0.244E-01 0.143E-01
DAV: 12 -0.242890728800E+04 0.20662E-02 -0.44540E-03 2481 0.161E-01 0.145E-01
DAV: 13 -0.242890756726E+04 -0.27926E-03 -0.21185E-03 1905 0.379E-02 0.155E-01
DAV: 14 -0.242890496033E+04 0.26069E-02 -0.36581E-04 2454 0.974E-02 0.221E-01
DAV: 15 -0.242890672615E+04 -0.17658E-02 -0.28634E-04 2463 0.729E-02 0.130E-01
DAV: 16 -0.242890693227E+04 -0.20612E-03 -0.65020E-04 2013 0.274E-02 0.121E-01
DAV: 17 -0.242890782355E+04 -0.89128E-03 -0.10989E-04 2400 0.534E-02 0.923E-02
DAV: 18 -0.242890845597E+04 -0.63242E-03 -0.37389E-04 2157 0.503E-02 0.923E-02
DAV: 19 -0.242890862194E+04 -0.16597E-03 -0.50513E-04 1986 0.246E-02 0.792E-02
DAV: 20 -0.242890863089E+04 -0.89483E-05 -0.25001E-05 1527 0.482E-03
62 F= -.24289086E+04 E0= -.24289214E+04 d E =-.165061E-02
curvature: -0.92 expect dE=-0.322E-02 dE for cont linesearch -0.965E-04
ZBRENT: increasing intervall
opt : 0.9139 next Energy= -2428.908722 (dE=-0.174E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890792462E+04 0.69732E-03 -0.38685E-01 1704 0.755E-01 0.180E-01
DAV: 2 -0.242890833005E+04 -0.40544E-03 -0.90959E-03 2022 0.111E-01 0.969E-02
DAV: 3 -0.242890790298E+04 0.42708E-03 -0.56419E-04 2094 0.438E-02 0.770E-02
DAV: 4 -0.242890735681E+04 0.54616E-03 -0.53411E-04 2436 0.487E-02 0.780E-02
DAV: 5 -0.242890757289E+04 -0.21608E-03 -0.33777E-04 1977 0.209E-02 0.778E-02
DAV: 6 -0.242890774546E+04 -0.17257E-03 -0.22203E-04 2220 0.246E-02 0.611E-02
DAV: 7 -0.242890853460E+04 -0.78914E-03 -0.12343E-03 2751 0.950E-02 0.770E-02
DAV: 8 -0.242890923539E+04 -0.70079E-03 -0.18974E-03 2049 0.732E-02 0.127E-01
DAV: 9 -0.242890917651E+04 0.58880E-04 -0.58784E-04 1959 0.256E-02 0.148E-01
DAV: 10 -0.242890906101E+04 0.11550E-03 -0.31678E-05 1770 0.115E-02 0.141E-01
DAV: 11 -0.242890960316E+04 -0.54215E-03 -0.10428E-04 2400 0.455E-02 0.169E-01
DAV: 12 -0.242890975956E+04 -0.15640E-03 -0.26048E-04 1986 0.172E-02 0.186E-01
DAV: 13 -0.242890885153E+04 0.90803E-03 -0.34293E-04 2751 0.719E-02 0.135E-01
DAV: 14 -0.242890720189E+04 0.16496E-02 -0.31372E-03 2787 0.159E-01 0.129E-01
DAV: 15 -0.242890670991E+04 0.49198E-03 -0.43526E-03 2022 0.857E-02 0.189E-01
DAV: 16 -0.242890674545E+04 -0.35535E-04 -0.47004E-04 1905 0.221E-02 0.203E-01
DAV: 17 -0.242890672656E+04 0.18885E-04 -0.56514E-06 1383 0.250E-03 0.203E-01
DAV: 18 -0.242890668804E+04 0.38525E-04 -0.79616E-07 1041 0.238E-03 0.205E-01
DAV: 19 -0.242890732823E+04 -0.64019E-03 -0.74301E-05 2202 0.463E-02 0.152E-01
DAV: 20 -0.242890780982E+04 -0.48159E-03 -0.25144E-04 2184 0.374E-02 0.139E-01
DAV: 21 -0.242890837391E+04 -0.56409E-03 -0.13878E-04 2130 0.536E-02 0.134E-01
DAV: 22 -0.242890792220E+04 0.45172E-03 -0.20855E-04 2076 0.488E-02 0.138E-01
DAV: 23 -0.242890780569E+04 0.11651E-03 -0.96664E-05 1950 0.127E-02 0.139E-01
DAV: 24 -0.242890765022E+04 0.15547E-03 -0.11354E-05 1599 0.121E-02 0.142E-01
DAV: 25 -0.242890789744E+04 -0.24722E-03 -0.24482E-05 1905 0.187E-02 0.144E-01
DAV: 26 -0.242890828849E+04 -0.39105E-03 -0.92283E-05 2166 0.331E-02 0.152E-01
DAV: 27 -0.242890876399E+04 -0.47550E-03 -0.29650E-04 2328 0.631E-02 0.144E-01
DAV: 28 -0.242890909417E+04 -0.33018E-03 -0.62436E-04 2049 0.414E-02 0.140E-01
DAV: 29 -0.242890911034E+04 -0.16172E-04 -0.21644E-04 1887 0.144E-02 0.125E-01
DAV: 30 -0.242890917482E+04 -0.64478E-04 -0.47942E-06 1482 0.119E-02 0.120E-01
DAV: 31 -0.242890933600E+04 -0.16118E-03 -0.71396E-05 2085 0.240E-02 0.114E-01
DAV: 32 -0.242890970719E+04 -0.37119E-03 -0.92708E-05 2202 0.407E-02 0.114E-01
DAV: 33 -0.242890921089E+04 0.49630E-03 -0.18205E-04 2256 0.486E-02 0.104E-01
DAV: 34 -0.242890892382E+04 0.28707E-03 -0.20485E-04 2256 0.329E-02 0.101E-01
DAV: 35 -0.242890905536E+04 -0.13154E-03 -0.36427E-05 1968 0.209E-02 0.924E-02
DAV: 36 -0.242890868483E+04 0.37053E-03 -0.21503E-04 2094 0.337E-02 0.754E-02
DAV: 37 -0.242890852586E+04 0.15898E-03 -0.12206E-04 2040 0.208E-02 0.732E-02
DAV: 38 -0.242890834397E+04 0.18189E-03 -0.10878E-04 2175 0.257E-02 0.749E-02
DAV: 39 -0.242890824386E+04 0.10011E-03 -0.11119E-04 2031 0.172E-02 0.796E-02
DAV: 40 -0.242890821794E+04 0.25912E-04 -0.12248E-05 1248 0.473E-03 0.819E-02
DAV: 41 -0.242890804350E+04 0.17445E-03 -0.53844E-06 1581 0.185E-02 0.875E-02
DAV: 42 -0.242890806889E+04 -0.25391E-04 -0.28028E-05 1662 0.467E-03 0.869E-02
DAV: 43 -0.242890813889E+04 -0.70001E-04 -0.12116E-06 1365 0.850E-03 0.816E-02
DAV: 44 -0.242890812673E+04 0.12161E-04 -0.15007E-05 1266 0.359E-03 0.787E-02
DAV: 45 -0.242890801651E+04 0.11022E-03 -0.24582E-06 1401 0.105E-02 0.808E-02
DAV: 46 -0.242890791655E+04 0.99952E-04 -0.16018E-05 1581 0.923E-03 0.819E-02
DAV: 47 -0.242890785607E+04 0.60484E-04 -0.23263E-05 1743 0.821E-03 0.849E-02
DAV: 48 -0.242890775602E+04 0.10005E-03 -0.13584E-06 1374 0.995E-03 0.894E-02
DAV: 49 -0.242890781302E+04 -0.56997E-04 -0.84061E-06 1374 0.590E-03 0.866E-02
DAV: 50 -0.242890778088E+04 0.32134E-04 -0.33185E-07 969 0.331E-03 0.882E-02
DAV: 51 -0.242890786787E+04 -0.86982E-04 -0.13311E-07 1374 0.810E-03 0.838E-02
DAV: 52 -0.242890813828E+04 -0.27041E-03 -0.41565E-05 1995 0.253E-02 0.844E-02
DAV: 53 -0.242890828398E+04 -0.14570E-03 -0.87193E-05 1977 0.158E-02 0.911E-02
DAV: 54 -0.242890843340E+04 -0.14942E-03 -0.69678E-05 2103 0.213E-02 0.845E-02
DAV: 55 -0.242890847002E+04 -0.36627E-04 -0.66047E-05 1914 0.900E-03 0.816E-02
DAV: 56 -0.242890847046E+04 -0.44011E-06 -0.13230E-06 1032 0.121E-03
63 F= -.24289085E+04 E0= -.24289209E+04 d E =-.149018E-02
curvature: -0.87 expect dE=-0.975E-02 dE for cont linesearch -0.152E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6264 next Energy= -2428.908789 (dE=-0.181E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890735554E+04 0.11145E-02 -0.12273E-01 1914 0.436E-01 0.206E-01
DAV: 2 -0.242890576849E+04 0.15871E-02 -0.10291E-02 2049 0.141E-01 0.176E-01
DAV: 3 -0.242890441196E+04 0.13565E-02 -0.27263E-03 2022 0.675E-02 0.211E-01
DAV: 4 -0.242890616455E+04 -0.17526E-02 -0.17213E-03 2400 0.571E-02 0.170E-01
DAV: 5 -0.242890773388E+04 -0.15693E-02 -0.19752E-03 2490 0.107E-01 0.898E-02
DAV: 6 -0.242890854042E+04 -0.80654E-03 -0.29294E-03 2049 0.749E-02 0.916E-02
DAV: 7 -0.242890882499E+04 -0.28457E-03 -0.45081E-04 2031 0.323E-02 0.866E-02
DAV: 8 -0.242890942420E+04 -0.59921E-03 -0.18800E-04 2481 0.603E-02 0.806E-02
DAV: 9 -0.242891025932E+04 -0.83512E-03 -0.65450E-04 2337 0.761E-02 0.960E-02
DAV: 10 -0.242890960844E+04 0.65088E-03 -0.47864E-04 2049 0.601E-02 0.969E-02
DAV: 11 -0.242890960253E+04 0.59085E-05 -0.11458E-04 1896 0.803E-03 0.926E-02
DAV: 12 -0.242890954844E+04 0.54093E-04 -0.22881E-06 1383 0.493E-03 0.922E-02
DAV: 13 -0.242890874063E+04 0.80781E-03 -0.26601E-04 2589 0.743E-02 0.999E-02
DAV: 14 -0.242890598430E+04 0.27563E-02 -0.18090E-03 2562 0.167E-01 0.213E-01
DAV: 15 -0.242890596510E+04 0.19196E-04 -0.32392E-03 1932 0.483E-02 0.196E-01
DAV: 16 -0.242890570397E+04 0.26113E-03 -0.51164E-05 2067 0.128E-02 0.211E-01
DAV: 17 -0.242890610339E+04 -0.39942E-03 -0.31673E-05 1887 0.165E-02 0.184E-01
DAV: 18 -0.242890686868E+04 -0.76529E-03 -0.12903E-04 2301 0.386E-02 0.134E-01
DAV: 19 -0.242890712994E+04 -0.26126E-03 -0.47090E-04 2049 0.282E-02 0.125E-01
DAV: 20 -0.242890718874E+04 -0.58796E-04 -0.12119E-04 1941 0.117E-02 0.129E-01
DAV: 21 -0.242890741068E+04 -0.22195E-03 -0.61923E-06 1536 0.131E-02 0.119E-01
DAV: 22 -0.242890771559E+04 -0.30490E-03 -0.10709E-04 2193 0.208E-02 0.118E-01
DAV: 23 -0.242890767324E+04 0.42346E-04 -0.94152E-05 1968 0.113E-02 0.137E-01
DAV: 24 -0.242890741924E+04 0.25400E-03 -0.27067E-05 1824 0.153E-02 0.133E-01
DAV: 25 -0.242890709835E+04 0.32090E-03 -0.12628E-04 2202 0.213E-02 0.135E-01
DAV: 26 -0.242890713059E+04 -0.32242E-04 -0.50194E-05 1797 0.757E-03 0.133E-01
DAV: 27 -0.242890718939E+04 -0.58796E-04 -0.69976E-06 1347 0.520E-03 0.124E-01
DAV: 28 -0.242890706140E+04 0.12799E-03 -0.98707E-05 2148 0.149E-02 0.124E-01
DAV: 29 -0.242890711132E+04 -0.49926E-04 -0.47338E-05 1797 0.726E-03 0.120E-01
DAV: 30 -0.242890712702E+04 -0.15699E-04 -0.74456E-06 1068 0.317E-03 0.120E-01
DAV: 31 -0.242890713736E+04 -0.10340E-04 -0.17807E-06 915 0.159E-03 0.120E-01
DAV: 32 -0.242890715042E+04 -0.13058E-04 -0.53090E-06 1068 0.285E-03 0.121E-01
DAV: 33 -0.242890766320E+04 -0.51278E-03 -0.34855E-05 1968 0.316E-02 0.981E-02
DAV: 34 -0.242890827801E+04 -0.61481E-03 -0.20891E-04 2238 0.443E-02 0.959E-02
DAV: 35 -0.242890848466E+04 -0.20665E-03 -0.19558E-04 2040 0.183E-02 0.101E-01
DAV: 36 -0.242890848583E+04 -0.11684E-05 -0.35115E-05 1653 0.595E-03
64 F= -.24289085E+04 E0= -.24289222E+04 d E =-.150555E-02
curvature: -0.90 expect dE=-0.493E-02 dE for cont linesearch -0.579E-07
trial: gam= 1.01512 g(F)= 0.546E-02 g(S)= 0.000E+00 ort = 0.351E-04 (trialstep = 0.185E+00)
search vector abs. value= 0.254E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890937339E+04 -0.88873E-03 -0.70340E-02 1704 0.325E-01 0.128E-01
DAV: 2 -0.242890894186E+04 0.43153E-03 -0.20636E-03 2085 0.617E-02 0.766E-02
DAV: 3 -0.242890826281E+04 0.67905E-03 -0.46988E-04 2292 0.508E-02 0.905E-02
DAV: 4 -0.242890922113E+04 -0.95832E-03 -0.46356E-04 2490 0.710E-02 0.702E-02
DAV: 5 -0.242890982569E+04 -0.60456E-03 -0.10692E-03 2409 0.672E-02 0.655E-02
DAV: 6 -0.242891054003E+04 -0.71435E-03 -0.10143E-03 2364 0.756E-02 0.832E-02
DAV: 7 -0.242891084378E+04 -0.30375E-03 -0.93824E-04 2031 0.358E-02 0.104E-01
DAV: 8 -0.242891084890E+04 -0.51114E-05 -0.35130E-05 1662 0.694E-03
65 F= -.24289108E+04 E0= -.24289211E+04 d E =-.236306E-02
trial-energy change: -0.002363 1 .order -0.000873 -0.001019 -0.000727
step: 0.6472(harm= 0.6472) dis= 0.00258 next Energy= -2428.910264 (dE=-0.178E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891054823E+04 0.29556E-03 -0.43495E-01 1704 0.808E-01 0.253E-01
DAV: 2 -0.242891045069E+04 0.97537E-04 -0.12598E-02 2049 0.150E-01 0.126E-01
DAV: 3 -0.242890996515E+04 0.48554E-03 -0.23228E-03 2031 0.730E-02 0.841E-02
DAV: 4 -0.242890937931E+04 0.58584E-03 -0.25653E-04 2085 0.431E-02 0.788E-02
DAV: 5 -0.242890941735E+04 -0.38044E-04 -0.31345E-04 1923 0.172E-02 0.769E-02
DAV: 6 -0.242890959996E+04 -0.18261E-03 -0.37204E-05 1644 0.159E-02 0.723E-02
DAV: 7 -0.242890978357E+04 -0.18361E-03 -0.93668E-04 1950 0.313E-02 0.105E-01
DAV: 8 -0.242891064411E+04 -0.86054E-03 -0.20261E-03 2157 0.644E-02 0.208E-01
DAV: 9 -0.242891087174E+04 -0.22763E-03 -0.64840E-04 2004 0.288E-02 0.243E-01
DAV: 10 -0.242891106118E+04 -0.18944E-03 -0.31410E-05 1851 0.157E-02 0.254E-01
DAV: 11 -0.242891272450E+04 -0.16633E-02 -0.10443E-03 2841 0.109E-01 0.374E-01
DAV: 12 -0.242891300358E+04 -0.27908E-03 -0.15664E-03 1950 0.329E-02 0.419E-01
DAV: 13 -0.242891258925E+04 0.41433E-03 -0.38233E-05 1986 0.244E-02 0.401E-01
DAV: 14 -0.242891229586E+04 0.29339E-03 -0.14727E-04 1968 0.196E-02 0.378E-01
DAV: 15 -0.242891237808E+04 -0.82222E-04 -0.32712E-05 1743 0.729E-03 0.377E-01
DAV: 16 -0.242891140067E+04 0.97741E-03 -0.22369E-04 2607 0.686E-02 0.321E-01
DAV: 17 -0.242891043091E+04 0.96977E-03 -0.10574E-03 2328 0.724E-02 0.274E-01
DAV: 18 -0.242891028029E+04 0.15062E-03 -0.85873E-04 2022 0.326E-02 0.239E-01
DAV: 19 -0.242891052401E+04 -0.24372E-03 -0.47784E-05 2040 0.195E-02 0.236E-01
DAV: 20 -0.242891047841E+04 0.45605E-04 -0.20090E-05 1527 0.561E-03 0.240E-01
DAV: 21 -0.242891059045E+04 -0.11205E-03 -0.37697E-06 1356 0.817E-03 0.242E-01
DAV: 22 -0.242891123477E+04 -0.64432E-03 -0.18678E-04 2481 0.564E-02 0.267E-01
DAV: 23 -0.242891137848E+04 -0.14371E-03 -0.35741E-04 1977 0.186E-02 0.282E-01
DAV: 24 -0.242891136150E+04 0.16982E-04 -0.22307E-05 1527 0.486E-03 0.286E-01
DAV: 25 -0.242891136179E+04 -0.29776E-06 -0.11585E-06 1005 0.110E-03
66 F= -.24289114E+04 E0= -.24289231E+04 d E =-.287596E-02
curvature: -1.49 expect dE=-0.117E-01 dE for cont linesearch -0.609E-04
ZBRENT: interpolating
opt : 0.5521 next Energy= -2428.911410 (dE=-0.292E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891137383E+04 -0.12333E-04 -0.18506E-02 1704 0.166E-01 0.292E-01
DAV: 2 -0.242891002364E+04 0.13502E-02 -0.65994E-03 2346 0.105E-01 0.179E-01
DAV: 3 -0.242890950777E+04 0.51587E-03 -0.74310E-03 2085 0.780E-02 0.174E-01
DAV: 4 -0.242890824576E+04 0.12620E-02 -0.28376E-03 2364 0.700E-02 0.127E-01
DAV: 5 -0.242890885462E+04 -0.60886E-03 -0.59922E-04 2022 0.336E-02 0.983E-02
DAV: 6 -0.242891034502E+04 -0.14904E-02 -0.31112E-03 2823 0.143E-01 0.109E-01
DAV: 7 -0.242891131555E+04 -0.97053E-03 -0.40138E-03 2058 0.846E-02 0.160E-01
DAV: 8 -0.242891152827E+04 -0.21272E-03 -0.41938E-04 2031 0.324E-02 0.152E-01
DAV: 9 -0.242891174755E+04 -0.21928E-03 -0.10126E-04 2022 0.213E-02 0.156E-01
DAV: 10 -0.242891107767E+04 0.66989E-03 -0.16712E-04 2274 0.580E-02 0.166E-01
DAV: 11 -0.242891048157E+04 0.59610E-03 -0.56289E-04 2274 0.544E-02 0.156E-01
DAV: 12 -0.242891016904E+04 0.31253E-03 -0.53175E-04 2031 0.389E-02 0.142E-01
DAV: 13 -0.242890864665E+04 0.15224E-02 -0.39167E-04 2778 0.104E-01 0.184E-01
DAV: 14 -0.242890960736E+04 -0.96070E-03 -0.32424E-04 2301 0.589E-02 0.120E-01
DAV: 15 -0.242891009367E+04 -0.48631E-03 -0.16575E-04 2346 0.436E-02 0.104E-01
DAV: 16 -0.242891099166E+04 -0.89799E-03 -0.47203E-04 2697 0.969E-02 0.921E-02
DAV: 17 -0.242891159907E+04 -0.60741E-03 -0.12451E-03 2085 0.582E-02 0.113E-01
DAV: 18 -0.242891155331E+04 0.45766E-04 -0.33483E-04 1923 0.188E-02 0.125E-01
DAV: 19 -0.242891150017E+04 0.53143E-04 -0.75119E-06 1428 0.540E-03 0.123E-01
DAV: 20 -0.242891148726E+04 0.12907E-04 -0.79461E-06 1041 0.319E-03 0.118E-01
DAV: 21 -0.242891160836E+04 -0.12110E-03 -0.22630E-06 1446 0.107E-02 0.116E-01
DAV: 22 -0.242891214983E+04 -0.54147E-03 -0.10142E-04 2238 0.441E-02 0.117E-01
DAV: 23 -0.242891304183E+04 -0.89199E-03 -0.39132E-04 2328 0.620E-02 0.132E-01
DAV: 24 -0.242891275781E+04 0.28402E-03 -0.30433E-04 1941 0.237E-02 0.140E-01
DAV: 25 -0.242891256936E+04 0.18845E-03 -0.20869E-05 1653 0.127E-02 0.135E-01
DAV: 26 -0.242891251184E+04 0.57518E-04 -0.34697E-05 1806 0.697E-03 0.128E-01
DAV: 27 -0.242891252574E+04 -0.13896E-04 -0.22734E-06 978 0.185E-03 0.127E-01
DAV: 28 -0.242891233442E+04 0.19132E-03 -0.31749E-06 1491 0.125E-02 0.124E-01
DAV: 29 -0.242891091011E+04 0.14243E-02 -0.65566E-04 2832 0.110E-01 0.971E-02
DAV: 30 -0.242891090726E+04 0.28461E-05 -0.12309E-03 1941 0.293E-02 0.705E-02
DAV: 31 -0.242891079115E+04 0.11611E-03 -0.14682E-05 1635 0.132E-02 0.711E-02
DAV: 32 -0.242891079264E+04 -0.14872E-05 -0.32779E-05 1662 0.568E-03
67 F= -.24289108E+04 E0= -.24289223E+04 d E =-.230681E-02
curvature: -1.19 expect dE=-0.662E-02 dE for cont linesearch -0.557E-06
trial: gam= 0.95503 g(F)= 0.558E-02 g(S)= 0.000E+00 ort = 0.109E-03 (trialstep = 0.227E+00)
search vector abs. value= 0.289E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891158341E+04 -0.79226E-03 -0.12120E-01 1704 0.424E-01 0.120E-01
DAV: 2 -0.242891119538E+04 0.38804E-03 -0.31083E-03 2121 0.817E-02 0.834E-02
DAV: 3 -0.242891067383E+04 0.52155E-03 -0.11136E-03 2049 0.547E-02 0.811E-02
DAV: 4 -0.242891043698E+04 0.23685E-03 -0.37262E-04 2058 0.272E-02 0.825E-02
DAV: 5 -0.242891074345E+04 -0.30646E-03 -0.57266E-05 2013 0.189E-02 0.796E-02
DAV: 6 -0.242891196460E+04 -0.12212E-02 -0.12749E-03 2769 0.110E-01 0.918E-02
DAV: 7 -0.242891292016E+04 -0.95556E-03 -0.21628E-03 2076 0.831E-02 0.113E-01
DAV: 8 -0.242891280565E+04 0.11452E-03 -0.91167E-04 1959 0.317E-02 0.105E-01
DAV: 9 -0.242891278271E+04 0.22941E-04 -0.15966E-04 2121 0.198E-02 0.116E-01
DAV: 10 -0.242891236871E+04 0.41399E-03 -0.62064E-04 2796 0.671E-02 0.161E-01
DAV: 11 -0.242891212373E+04 0.24499E-03 -0.11266E-03 2049 0.569E-02 0.207E-01
DAV: 12 -0.242891232914E+04 -0.20542E-03 -0.30167E-04 2031 0.265E-02 0.211E-01
DAV: 13 -0.242891150518E+04 0.82396E-03 -0.71629E-04 3012 0.118E-01 0.318E-01
DAV: 14 -0.242889989286E+04 0.11612E-01 -0.11252E-02 2868 0.349E-01 0.618E-01
DAV: 15 -0.242890114555E+04 -0.12527E-02 -0.13436E-02 1914 0.100E-01 0.660E-01
DAV: 16 -0.242889947467E+04 0.16709E-02 -0.81909E-04 2418 0.371E-02 0.683E-01
DAV: 17 -0.242890328589E+04 -0.38112E-02 -0.52854E-03 2859 0.109E-01 0.564E-01
DAV: 18 -0.242890334598E+04 -0.60090E-04 -0.91397E-04 1923 0.258E-02 0.557E-01
DAV: 19 -0.242890784980E+04 -0.45038E-02 -0.32310E-03 2940 0.118E-01 0.433E-01
DAV: 20 -0.242890839826E+04 -0.54846E-03 -0.18236E-03 1959 0.382E-02 0.391E-01
DAV: 21 -0.242890904634E+04 -0.64808E-03 -0.10806E-03 2661 0.667E-02 0.297E-01
DAV: 22 -0.242890970451E+04 -0.65817E-03 -0.10154E-03 2031 0.511E-02 0.244E-01
DAV: 23 -0.242891006452E+04 -0.36001E-03 -0.29347E-04 2247 0.295E-02 0.213E-01
DAV: 24 -0.242891049227E+04 -0.42775E-03 -0.23909E-04 2454 0.399E-02 0.182E-01
DAV: 25 -0.242891080403E+04 -0.31176E-03 -0.34812E-04 2247 0.316E-02 0.155E-01
DAV: 26 -0.242891120278E+04 -0.39875E-03 -0.12238E-04 2472 0.410E-02 0.127E-01
DAV: 27 -0.242891157697E+04 -0.37418E-03 -0.67177E-04 2040 0.435E-02 0.117E-01
DAV: 28 -0.242891174782E+04 -0.17086E-03 -0.27344E-04 2040 0.218E-02 0.115E-01
DAV: 29 -0.242891189875E+04 -0.15092E-03 -0.41289E-05 1959 0.135E-02 0.119E-01
DAV: 30 -0.242891202668E+04 -0.12793E-03 -0.66797E-05 2004 0.124E-02 0.128E-01
DAV: 31 -0.242891209968E+04 -0.73004E-04 -0.12188E-05 1473 0.677E-03 0.131E-01
DAV: 32 -0.242891217282E+04 -0.73133E-04 -0.10693E-05 1311 0.664E-03 0.136E-01
DAV: 33 -0.242891221605E+04 -0.43238E-04 -0.95160E-06 1392 0.594E-03 0.139E-01
DAV: 34 -0.242891224658E+04 -0.30527E-04 -0.52359E-06 1068 0.378E-03 0.140E-01
DAV: 35 -0.242891221294E+04 0.33645E-04 -0.13320E-06 987 0.268E-03 0.139E-01
DAV: 36 -0.242891225817E+04 -0.45238E-04 -0.20232E-06 1302 0.472E-03 0.138E-01
DAV: 37 -0.242891227817E+04 -0.19994E-04 -0.33020E-06 1014 0.230E-03 0.138E-01
DAV: 38 -0.242891232429E+04 -0.46127E-04 -0.19278E-06 1248 0.475E-03 0.140E-01
DAV: 39 -0.242891243068E+04 -0.10638E-03 -0.51707E-06 1509 0.944E-03 0.143E-01
DAV: 40 -0.242891244717E+04 -0.16493E-04 -0.13166E-05 1302 0.390E-03 0.146E-01
DAV: 41 -0.242891242015E+04 0.27023E-04 -0.21749E-06 1059 0.341E-03 0.148E-01
DAV: 42 -0.242891241792E+04 0.22250E-05 -0.85697E-07 897 0.899E-04
68 F= -.24289124E+04 E0= -.24289234E+04 d E =-.162529E-02
trial-energy change: -0.001625 1 .order -0.001012 -0.001290 -0.000734
step: 0.5265(harm= 0.5265) dis= 0.00193 next Energy= -2428.912289 (dE=-0.150E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891252049E+04 -0.10034E-03 -0.21120E-01 1704 0.559E-01 0.198E-01
DAV: 2 -0.242891164434E+04 0.87615E-03 -0.64402E-03 2166 0.125E-01 0.119E-01
DAV: 3 -0.242891074807E+04 0.89627E-03 -0.37106E-03 2067 0.912E-02 0.117E-01
DAV: 4 -0.242891015001E+04 0.59807E-03 -0.10235E-03 2112 0.432E-02 0.113E-01
DAV: 5 -0.242891089396E+04 -0.74396E-03 -0.22310E-04 2121 0.351E-02 0.104E-01
DAV: 6 -0.242891269319E+04 -0.17992E-02 -0.23984E-03 2859 0.147E-01 0.967E-02
DAV: 7 -0.242891403293E+04 -0.13397E-02 -0.39001E-03 2040 0.944E-02 0.134E-01
DAV: 8 -0.242891408596E+04 -0.53037E-04 -0.10649E-03 1905 0.320E-02 0.140E-01
DAV: 9 -0.242891499772E+04 -0.91175E-03 -0.19018E-04 2328 0.470E-02 0.153E-01
DAV: 10 -0.242891894916E+04 -0.39514E-02 -0.21326E-03 2274 0.148E-01 0.253E-01
DAV: 11 -0.242891282845E+04 0.61207E-02 -0.37698E-03 2436 0.256E-01 0.145E-01
DAV: 12 -0.242891148026E+04 0.13482E-02 -0.41707E-03 2148 0.103E-01 0.165E-01
DAV: 13 -0.242891072956E+04 0.75070E-03 -0.13456E-03 2238 0.651E-02 0.215E-01
DAV: 14 -0.242890995462E+04 0.77494E-03 -0.20506E-04 2067 0.476E-02 0.278E-01
DAV: 15 -0.242891023860E+04 -0.28398E-03 -0.49066E-04 1959 0.257E-02 0.219E-01
DAV: 16 -0.242891067462E+04 -0.43602E-03 -0.11685E-04 2013 0.263E-02 0.167E-01
DAV: 17 -0.242891138024E+04 -0.70562E-03 -0.34049E-04 2121 0.457E-02 0.103E-01
DAV: 18 -0.242891369824E+04 -0.23180E-02 -0.23181E-03 2121 0.140E-01 0.215E-01
DAV: 19 -0.242891505680E+04 -0.13586E-02 -0.25514E-03 2067 0.622E-02 0.286E-01
DAV: 20 -0.242891490287E+04 0.15393E-03 -0.47689E-04 1959 0.225E-02 0.252E-01
DAV: 21 -0.242891489672E+04 0.61549E-05 -0.83135E-06 1365 0.302E-03
69 F= -.24289149E+04 E0= -.24289247E+04 d E =-.410408E-02
curvature: -1.34 expect dE=-0.617E-02 dE for cont linesearch -0.956E-05
trial: gam= 0.66404 g(F)= 0.460E-02 g(S)= 0.000E+00 ort = 0.454E-03 (trialstep = 0.287E+00)
search vector abs. value= 0.180E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891585568E+04 -0.95281E-03 -0.12243E-01 1704 0.427E-01 0.275E-01
DAV: 2 -0.242891439978E+04 0.14559E-02 -0.55646E-03 2067 0.951E-02 0.137E-01
DAV: 3 -0.242891330355E+04 0.10962E-02 -0.29375E-03 2211 0.780E-02 0.120E-01
DAV: 4 -0.242891243996E+04 0.86358E-03 -0.23548E-03 2175 0.651E-02 0.863E-02
DAV: 5 -0.242891154082E+04 0.89915E-03 -0.49272E-04 2184 0.602E-02 0.936E-02
DAV: 6 -0.242891307569E+04 -0.15349E-02 -0.57306E-04 2346 0.916E-02 0.889E-02
DAV: 7 -0.242891405364E+04 -0.97796E-03 -0.21204E-03 2436 0.807E-02 0.848E-02
DAV: 8 -0.242891691520E+04 -0.28616E-02 -0.16095E-03 2490 0.166E-01 0.140E-01
DAV: 9 -0.242891518082E+04 0.17344E-02 -0.23899E-03 2094 0.990E-02 0.147E-01
DAV: 10 -0.242891511244E+04 0.68378E-04 -0.14321E-03 1986 0.418E-02 0.118E-01
DAV: 11 -0.242891376576E+04 0.13467E-02 -0.70831E-04 3030 0.100E-01 0.134E-01
DAV: 12 -0.242890919944E+04 0.45663E-02 -0.52287E-03 2823 0.255E-01 0.249E-01
DAV: 13 -0.242891103590E+04 -0.18365E-02 -0.60509E-03 1932 0.796E-02 0.258E-01
DAV: 14 -0.242891212952E+04 -0.10936E-02 -0.10496E-03 2778 0.953E-02 0.191E-01
DAV: 15 -0.242891207794E+04 0.51578E-04 -0.13192E-03 1905 0.339E-02 0.149E-01
DAV: 16 -0.242890970662E+04 0.23713E-02 -0.28003E-04 2535 0.103E-01 0.207E-01
DAV: 17 -0.242890931251E+04 0.39411E-03 -0.68767E-04 1968 0.209E-02 0.208E-01
DAV: 18 -0.242890925603E+04 0.56477E-04 -0.33671E-05 1878 0.587E-03 0.212E-01
DAV: 19 -0.242890911160E+04 0.14443E-03 -0.19384E-06 1275 0.425E-03 0.216E-01
DAV: 20 -0.242890970214E+04 -0.59054E-03 -0.52259E-05 2058 0.258E-02 0.190E-01
DAV: 21 -0.242891105041E+04 -0.13483E-02 -0.87052E-04 2643 0.736E-02 0.145E-01
DAV: 22 -0.242891173572E+04 -0.68531E-03 -0.83409E-04 2040 0.428E-02 0.136E-01
DAV: 23 -0.242891236349E+04 -0.62777E-03 -0.10219E-04 2409 0.402E-02 0.122E-01
DAV: 24 -0.242891313557E+04 -0.77209E-03 -0.36329E-04 2544 0.548E-02 0.120E-01
DAV: 25 -0.242891480668E+04 -0.16711E-02 -0.84747E-04 2733 0.114E-01 0.139E-01
DAV: 26 -0.242891592614E+04 -0.11195E-02 -0.26384E-03 2049 0.697E-02 0.198E-01
DAV: 27 -0.242891600655E+04 -0.80403E-04 -0.39409E-04 1950 0.199E-02 0.208E-01
DAV: 28 -0.242891603776E+04 -0.31215E-04 -0.57044E-06 1338 0.285E-03 0.209E-01
DAV: 29 -0.242891606665E+04 -0.28890E-04 -0.15496E-06 1041 0.205E-03 0.210E-01
DAV: 30 -0.242891628414E+04 -0.21749E-03 -0.37479E-06 1464 0.104E-02 0.214E-01
DAV: 31 -0.242891627116E+04 0.12983E-04 -0.11919E-05 1203 0.292E-03 0.217E-01
DAV: 32 -0.242891625089E+04 0.20270E-04 -0.16985E-06 951 0.191E-03 0.219E-01
DAV: 33 -0.242891623387E+04 0.17013E-04 -0.43364E-06 960 0.252E-03 0.213E-01
DAV: 34 -0.242891623252E+04 0.13501E-05 -0.64067E-07 951 0.856E-04
70 F= -.24289162E+04 E0= -.24289257E+04 d E =-.133581E-02
trial-energy change: -0.001336 1 .order -0.000984 -0.001407 -0.000561
step: 0.3354(harm= 0.4771) dis= 0.00102 next Energy= -2428.916282 (dE=-0.139E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891631352E+04 -0.79644E-04 -0.35185E-03 1734 0.723E-02 0.208E-01
DAV: 2 -0.242891415082E+04 0.21627E-02 -0.47760E-03 2841 0.128E-01 0.121E-01
DAV: 3 -0.242891337331E+04 0.77751E-03 -0.56628E-03 2049 0.881E-02 0.120E-01
DAV: 4 -0.242891249036E+04 0.88295E-03 -0.16115E-03 2247 0.610E-02 0.834E-02
DAV: 5 -0.242891244180E+04 0.48560E-04 -0.56523E-04 1986 0.234E-02 0.868E-02
DAV: 6 -0.242891261423E+04 -0.17242E-03 -0.11037E-05 1590 0.132E-02 0.835E-02
DAV: 7 -0.242891759146E+04 -0.49772E-02 -0.84541E-03 2949 0.306E-01 0.224E-01
DAV: 8 -0.242891954085E+04 -0.19494E-02 -0.12165E-02 1950 0.976E-02 0.346E-01
DAV: 9 -0.242891858451E+04 0.95633E-03 -0.33210E-04 2139 0.328E-02 0.311E-01
DAV: 10 -0.242891330623E+04 0.52783E-02 -0.73950E-03 2814 0.235E-01 0.242E-01
DAV: 11 -0.242891348345E+04 -0.17721E-03 -0.23583E-02 2049 0.211E-01 0.519E-01
DAV: 12 -0.242891360297E+04 -0.11952E-03 -0.32921E-03 1914 0.620E-02 0.514E-01
DAV: 13 -0.242891360024E+04 0.27218E-05 -0.65156E-05 2058 0.801E-03
71 F= -.24289136E+04 E0= -.24289287E+04 d E =0.129647E-02
curvature: -0.39 expect dE=-0.257E-02 dE for cont linesearch -0.294E-04
trial: gam= 0.98890 g(F)= 0.661E-02 g(S)= 0.000E+00 ort = 0.116E-02 (trialstep = 0.201E+00)
search vector abs. value= 0.265E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891448928E+04 -0.88632E-03 -0.10885E-01 1713 0.396E-01 0.509E-01
DAV: 2 -0.242891273106E+04 0.17582E-02 -0.12701E-02 2067 0.111E-01 0.298E-01
DAV: 3 -0.242891140794E+04 0.13231E-02 -0.21515E-02 2634 0.104E-01 0.294E-01
DAV: 4 -0.242890758229E+04 0.38256E-02 -0.49979E-03 2319 0.972E-02 0.248E-01
DAV: 5 -0.242891129801E+04 -0.37157E-02 -0.21278E-03 2553 0.118E-01 0.141E-01
DAV: 6 -0.242891259838E+04 -0.13004E-02 -0.35349E-03 2085 0.854E-02 0.111E-01
DAV: 7 -0.242891364159E+04 -0.10432E-02 -0.12124E-03 2292 0.728E-02 0.116E-01
DAV: 8 -0.242891460334E+04 -0.96175E-03 -0.52104E-04 2319 0.750E-02 0.118E-01
DAV: 9 -0.242891559054E+04 -0.98720E-03 -0.93520E-04 2148 0.700E-02 0.142E-01
DAV: 10 -0.242891526121E+04 0.32933E-03 -0.67025E-04 2013 0.331E-02 0.157E-01
DAV: 11 -0.242891461805E+04 0.64316E-03 -0.19020E-04 2256 0.413E-02 0.140E-01
DAV: 12 -0.242891405452E+04 0.56352E-03 -0.37975E-04 2346 0.443E-02 0.125E-01
DAV: 13 -0.242891223670E+04 0.18178E-02 -0.38511E-04 2805 0.114E-01 0.157E-01
DAV: 14 -0.242891134353E+04 0.89317E-03 -0.19071E-03 2049 0.622E-02 0.170E-01
DAV: 15 -0.242891114703E+04 0.19650E-03 -0.56301E-04 2031 0.267E-02 0.167E-01
DAV: 16 -0.242891111697E+04 0.30060E-04 -0.13435E-05 1401 0.366E-03 0.167E-01
DAV: 17 -0.242891111434E+04 0.26322E-05 -0.13971E-06 1050 0.120E-03
72 F= -.24289111E+04 E0= -.24289293E+04 d E =0.248591E-02
trial-energy change: 0.002486 1 .order -0.001085 -0.001561 -0.000609
step: 0.3297(harm= 0.3297) dis= 0.00144 next Energy= -2428.914879 (dE=-0.128E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891123230E+04 -0.11533E-03 -0.44417E-02 1725 0.253E-01 0.167E-01
DAV: 2 -0.242890836836E+04 0.28639E-02 -0.37608E-03 2481 0.110E-01 0.237E-01
DAV: 3 -0.242891128081E+04 -0.29124E-02 -0.17307E-03 2409 0.845E-02 0.185E-01
DAV: 4 -0.242891270558E+04 -0.14248E-02 -0.65173E-03 2634 0.104E-01 0.118E-01
DAV: 5 -0.242891373108E+04 -0.10255E-02 -0.20715E-03 2103 0.847E-02 0.128E-01
DAV: 6 -0.242891402026E+04 -0.28919E-03 -0.10421E-03 1977 0.357E-02 0.147E-01
DAV: 7 -0.242891401247E+04 0.77965E-05 -0.22891E-05 1599 0.549E-03
73 F= -.24289140E+04 E0= -.24289256E+04 d E =-.412222E-03
curvature: -0.56 expect dE=-0.295E-02 dE for cont linesearch -0.746E-04
ZBRENT: interpolating
opt : 0.2805 next Energy= -2428.914059 (dE=-0.458E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891427961E+04 -0.25935E-03 -0.67426E-03 1770 0.994E-02 0.173E-01
DAV: 2 -0.242891298738E+04 0.12922E-02 -0.30802E-03 2805 0.919E-02 0.118E-01
DAV: 3 -0.242891227167E+04 0.71571E-03 -0.34860E-03 2058 0.695E-02 0.122E-01
DAV: 4 -0.242891136472E+04 0.90695E-03 -0.96593E-04 2247 0.530E-02 0.123E-01
DAV: 5 -0.242891304005E+04 -0.16753E-02 -0.75299E-04 2454 0.944E-02 0.869E-02
DAV: 6 -0.242891480100E+04 -0.17609E-02 -0.36227E-03 2517 0.153E-01 0.105E-01
DAV: 7 -0.242891454020E+04 0.26080E-03 -0.22390E-03 1977 0.541E-02 0.126E-01
DAV: 8 -0.242891467543E+04 -0.13524E-03 -0.11232E-04 1995 0.131E-02 0.126E-01
DAV: 9 -0.242891472877E+04 -0.53335E-04 -0.11116E-05 1419 0.559E-03 0.127E-01
DAV: 10 -0.242891313140E+04 0.15974E-02 -0.56804E-04 2679 0.110E-01 0.137E-01
DAV: 11 -0.242890302216E+04 0.10109E-01 -0.10078E-02 2769 0.324E-01 0.457E-01
DAV: 12 -0.242890808596E+04 -0.50638E-02 -0.81553E-03 1995 0.112E-01 0.317E-01
DAV: 13 -0.242890806685E+04 0.19112E-04 -0.70651E-04 1977 0.255E-02 0.311E-01
DAV: 14 -0.242890832939E+04 -0.26254E-03 -0.26192E-05 1761 0.939E-03 0.304E-01
DAV: 15 -0.242890868919E+04 -0.35980E-03 -0.20225E-05 1644 0.102E-02 0.289E-01
DAV: 16 -0.242890985187E+04 -0.11627E-02 -0.14766E-04 2382 0.374E-02 0.231E-01
DAV: 17 -0.242891084953E+04 -0.99766E-03 -0.44112E-04 2220 0.458E-02 0.175E-01
DAV: 18 -0.242891153023E+04 -0.68071E-03 -0.55929E-04 2049 0.413E-02 0.133E-01
DAV: 19 -0.242891172065E+04 -0.19042E-03 -0.97088E-05 2022 0.153E-02 0.127E-01
DAV: 20 -0.242891192881E+04 -0.20815E-03 -0.20137E-05 1851 0.151E-02 0.121E-01
DAV: 21 -0.242891182310E+04 0.10571E-03 -0.23972E-05 1824 0.912E-03 0.125E-01
DAV: 22 -0.242891201509E+04 -0.19199E-03 0.17751E-06 1473 0.129E-02 0.117E-01
DAV: 23 -0.242891246747E+04 -0.45237E-03 -0.21384E-04 2400 0.347E-02 0.103E-01
DAV: 24 -0.242891260330E+04 -0.13584E-03 -0.19610E-04 2004 0.152E-02 0.106E-01
DAV: 25 -0.242891267364E+04 -0.70337E-04 -0.37750E-06 1428 0.685E-03 0.105E-01
DAV: 26 -0.242891269819E+04 -0.24553E-04 -0.10490E-05 1644 0.117E-02 0.109E-01
DAV: 27 -0.242891255044E+04 0.14775E-03 -0.13694E-06 1563 0.122E-02 0.112E-01
DAV: 28 -0.242891251860E+04 0.31838E-04 -0.13318E-04 2229 0.324E-02 0.145E-01
DAV: 29 -0.242891250285E+04 0.15755E-04 -0.70391E-05 1986 0.117E-02 0.136E-01
DAV: 30 -0.242891237367E+04 0.12918E-03 0.19083E-07 1383 0.898E-03 0.139E-01
DAV: 31 -0.242891236431E+04 0.93596E-05 -0.10041E-05 1176 0.282E-03
74 F= -.24289124E+04 E0= -.24289279E+04 d E =0.123594E-02
curvature: -0.35 expect dE=-0.163E-02 dE for cont linesearch -0.877E-06
trial: gam= 0.47044 g(F)= 0.471E-02 g(S)= 0.000E+00 ort = 0.258E-03 (trialstep = 0.217E+00)
search vector abs. value= 0.108E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891306668E+04 -0.69301E-03 -0.43682E-02 1704 0.254E-01 0.147E-01
DAV: 2 -0.242891219846E+04 0.86822E-03 -0.17384E-03 2229 0.660E-02 0.123E-01
DAV: 3 -0.242891148692E+04 0.71153E-03 -0.77693E-04 2067 0.413E-02 0.140E-01
DAV: 4 -0.242891270155E+04 -0.12146E-02 -0.12070E-03 2436 0.628E-02 0.124E-01
DAV: 5 -0.242891359693E+04 -0.89538E-03 -0.12844E-03 2409 0.898E-02 0.845E-02
DAV: 6 -0.242891425477E+04 -0.65784E-03 -0.17216E-03 2040 0.663E-02 0.932E-02
DAV: 7 -0.242891476328E+04 -0.50851E-03 -0.36331E-04 2166 0.500E-02 0.955E-02
DAV: 8 -0.242891590771E+04 -0.11444E-02 -0.59325E-04 2688 0.927E-02 0.117E-01
DAV: 9 -0.242891668586E+04 -0.77816E-03 -0.13050E-03 2058 0.546E-02 0.151E-01
DAV: 10 -0.242891351450E+04 0.31714E-02 -0.21792E-03 2472 0.217E-01 0.145E-01
DAV: 11 -0.242891133860E+04 0.21759E-02 -0.63547E-03 2337 0.156E-01 0.199E-01
DAV: 12 -0.242891192902E+04 -0.59042E-03 -0.28344E-03 1923 0.507E-02 0.142E-01
DAV: 13 -0.242891127606E+04 0.65296E-03 -0.55962E-05 2049 0.286E-02 0.182E-01
DAV: 14 -0.242891267253E+04 -0.13965E-02 -0.15618E-04 2391 0.715E-02 0.999E-02
DAV: 15 -0.242891344909E+04 -0.77656E-03 -0.56795E-04 2256 0.605E-02 0.748E-02
DAV: 16 -0.242891427316E+04 -0.82407E-03 -0.54874E-04 2328 0.849E-02 0.650E-02
DAV: 17 -0.242891517684E+04 -0.90368E-03 -0.10307E-03 2265 0.846E-02 0.843E-02
DAV: 18 -0.242891535125E+04 -0.17441E-03 -0.10444E-03 1923 0.319E-02 0.948E-02
DAV: 19 -0.242891535875E+04 -0.75016E-05 -0.11981E-05 1572 0.355E-03
75 F= -.24289154E+04 E0= -.24289253E+04 d E =-.299444E-02
trial-energy change: -0.002994 1 .order -0.000530 -0.001048 -0.000011
step: 0.2172(harm= 0.2194) dis= 0.00099 next Energy= -2428.915359 (dE=-0.299E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891537188E+04 -0.20632E-04 -0.15554E-06 1086 0.164E-03 0.954E-02
DAV: 2 -0.242891465140E+04 0.72048E-03 -0.12478E-03 2733 0.620E-02 0.710E-02
DAV: 3 -0.242891431090E+04 0.34050E-03 -0.13771E-03 2067 0.426E-02 0.628E-02
DAV: 4 -0.242891372545E+04 0.58545E-03 -0.30891E-04 2373 0.554E-02 0.547E-02
DAV: 5 -0.242891456232E+04 -0.83687E-03 -0.34577E-04 2346 0.755E-02 0.559E-02
DAV: 6 -0.242891556680E+04 -0.10045E-02 -0.10953E-03 2445 0.920E-02 0.720E-02
DAV: 7 -0.242891256588E+04 0.30009E-02 -0.18959E-03 2823 0.248E-01 0.114E-01
DAV: 8 -0.242891455541E+04 -0.19895E-02 -0.17743E-04 2814 0.159E-01 0.632E-02
DAV: 9 -0.242891386998E+04 0.68543E-03 -0.99653E-05 2220 0.716E-02 0.818E-02
DAV: 10 -0.242891496308E+04 -0.10931E-02 -0.25050E-04 2607 0.104E-01 0.814E-02
DAV: 11 -0.242891657542E+04 -0.16123E-02 -0.18066E-03 2526 0.119E-01 0.131E-01
DAV: 12 -0.242891826325E+04 -0.16878E-02 -0.24968E-03 2121 0.933E-02 0.189E-01
DAV: 13 -0.242891878492E+04 -0.52168E-03 -0.12424E-03 2022 0.397E-02 0.213E-01
DAV: 14 -0.242891874284E+04 0.42084E-04 -0.33020E-05 1599 0.598E-03 0.214E-01
DAV: 15 -0.242891851832E+04 0.22452E-03 -0.25418E-06 1374 0.932E-03 0.209E-01
DAV: 16 -0.242891839661E+04 0.12171E-03 -0.49507E-05 1743 0.766E-03 0.197E-01
DAV: 17 -0.242891842011E+04 -0.23501E-04 -0.42409E-06 1032 0.231E-03 0.196E-01
DAV: 18 -0.242891830955E+04 0.11056E-03 -0.14957E-05 1131 0.620E-03 0.188E-01
DAV: 19 -0.242891847058E+04 -0.16103E-03 -0.81487E-06 1329 0.699E-03 0.189E-01
DAV: 20 -0.242891853737E+04 -0.66786E-04 -0.47899E-06 1311 0.319E-03 0.190E-01
DAV: 21 -0.242891791181E+04 0.62555E-03 -0.31723E-05 1878 0.275E-02 0.178E-01
DAV: 22 -0.242891733005E+04 0.58176E-03 -0.17772E-04 2238 0.299E-02 0.160E-01
DAV: 23 -0.242891695165E+04 0.37840E-03 -0.16316E-04 2130 0.240E-02 0.145E-01
DAV: 24 -0.242891659557E+04 0.35608E-03 -0.31077E-05 1797 0.217E-02 0.138E-01
DAV: 25 -0.242891636951E+04 0.22606E-03 -0.10324E-04 1986 0.173E-02 0.128E-01
DAV: 26 -0.242891561452E+04 0.75499E-03 -0.10544E-04 2409 0.491E-02 0.113E-01
DAV: 27 -0.242891480704E+04 0.80748E-03 -0.44657E-04 2328 0.617E-02 0.997E-02
DAV: 28 -0.242891428101E+04 0.52603E-03 -0.66838E-04 2220 0.545E-02 0.852E-02
DAV: 29 -0.242891392004E+04 0.36096E-03 -0.44378E-04 2238 0.436E-02 0.771E-02
DAV: 30 -0.242891383716E+04 0.82883E-04 -0.18434E-04 2022 0.170E-02 0.764E-02
DAV: 31 -0.242891357757E+04 0.25959E-03 -0.26374E-05 1860 0.232E-02 0.824E-02
DAV: 32 -0.242891389603E+04 -0.31846E-03 -0.20826E-05 1914 0.282E-02 0.731E-02
DAV: 33 -0.242891413459E+04 -0.23857E-03 -0.69907E-05 2085 0.231E-02 0.722E-02
DAV: 34 -0.242891428389E+04 -0.14930E-03 -0.81376E-05 2067 0.169E-02 0.745E-02
DAV: 35 -0.242891474560E+04 -0.46170E-03 -0.43896E-05 2112 0.441E-02 0.746E-02
DAV: 36 -0.242891532722E+04 -0.58163E-03 -0.34646E-04 2283 0.512E-02 0.868E-02
DAV: 37 -0.242891564079E+04 -0.31357E-03 -0.50499E-04 2031 0.297E-02 0.102E-01
DAV: 38 -0.242891569431E+04 -0.53512E-04 -0.65337E-05 1896 0.883E-03 0.103E-01
DAV: 39 -0.242891558342E+04 0.11089E-03 -0.89745E-07 1356 0.783E-03 0.102E-01
DAV: 40 -0.242891527360E+04 0.30982E-03 -0.37309E-05 1914 0.235E-02 0.956E-02
DAV: 41 -0.242891473010E+04 0.54350E-03 -0.15806E-04 2346 0.447E-02 0.881E-02
DAV: 42 -0.242891478598E+04 -0.55882E-04 -0.23029E-04 1905 0.129E-02 0.811E-02
DAV: 43 -0.242891483280E+04 -0.46825E-04 -0.19555E-06 1347 0.443E-03 0.813E-02
DAV: 44 -0.242891484581E+04 -0.13001E-04 -0.33851E-06 987 0.214E-03 0.817E-02
DAV: 45 -0.242891485373E+04 -0.79217E-05 -0.35240E-07 924 0.972E-04
76 F= -.24289149E+04 E0= -.24289254E+04 d E =-.248942E-02
curvature: -0.03 expect dE=-0.133E-03 dE for cont linesearch -0.392E-06
trial: gam= 0.58743 g(F)= 0.428E-02 g(S)= 0.000E+00 ort = 0.369E-03 (trialstep = 0.217E+00)
search vector abs. value= 0.844E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891545658E+04 -0.61077E-03 -0.44137E-02 1722 0.248E-01 0.116E-01
DAV: 2 -0.242891490549E+04 0.55108E-03 -0.21649E-03 2238 0.682E-02 0.744E-02
DAV: 3 -0.242891448541E+04 0.42008E-03 -0.14559E-03 2130 0.500E-02 0.729E-02
DAV: 4 -0.242891406467E+04 0.42074E-03 -0.49504E-04 2220 0.413E-02 0.652E-02
DAV: 5 -0.242891432095E+04 -0.25628E-03 -0.21960E-04 2040 0.222E-02 0.676E-02
DAV: 6 -0.242891521706E+04 -0.89611E-03 -0.59728E-04 2715 0.884E-02 0.695E-02
DAV: 7 -0.242891663157E+04 -0.14145E-02 -0.20571E-03 2391 0.119E-01 0.101E-01
DAV: 8 -0.242891432969E+04 0.23019E-02 -0.20041E-03 2517 0.181E-01 0.909E-02
DAV: 9 -0.242890477068E+04 0.95590E-02 -0.92248E-03 2769 0.313E-01 0.401E-01
DAV: 10 -0.242890998925E+04 -0.52186E-02 -0.64241E-03 2013 0.110E-01 0.223E-01
DAV: 11 -0.242891023038E+04 -0.24113E-03 -0.65982E-04 2022 0.235E-02 0.217E-01
DAV: 12 -0.242890947348E+04 0.75690E-03 -0.19759E-05 1518 0.214E-02 0.249E-01
DAV: 13 -0.242891017976E+04 -0.70628E-03 -0.40316E-05 1788 0.175E-02 0.226E-01
DAV: 14 -0.242891122076E+04 -0.10410E-02 -0.35691E-04 2067 0.289E-02 0.249E-01
DAV: 15 -0.242891068988E+04 0.53088E-03 -0.10012E-04 1977 0.199E-02 0.257E-01
DAV: 16 -0.242891152544E+04 -0.83557E-03 -0.34362E-05 1779 0.265E-02 0.240E-01
DAV: 17 -0.242891284895E+04 -0.13235E-02 -0.23810E-04 2337 0.511E-02 0.245E-01
DAV: 18 -0.242891319733E+04 -0.34837E-03 -0.36003E-04 2022 0.207E-02 0.250E-01
DAV: 19 -0.242891309876E+04 0.98562E-04 -0.32664E-05 1851 0.937E-03 0.255E-01
DAV: 20 -0.242891316964E+04 -0.70876E-04 -0.15333E-05 1410 0.494E-03 0.271E-01
DAV: 21 -0.242891318022E+04 -0.10581E-04 -0.57509E-06 1014 0.343E-03 0.279E-01
DAV: 22 -0.242891328905E+04 -0.10883E-03 -0.22966E-06 1383 0.825E-03 0.270E-01
DAV: 23 -0.242891329554E+04 -0.64885E-05 -0.79189E-06 1095 0.248E-03
77 F= -.24289133E+04 E0= -.24289309E+04 d E =0.155819E-02
trial-energy change: 0.001558 1 .order -0.000563 -0.000975 -0.000151
step: 0.2569(harm= 0.2569) dis= 0.00129 next Energy= -2428.915431 (dE=-0.577E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891338503E+04 -0.95976E-04 -0.14813E-03 1806 0.458E-02 0.263E-01
DAV: 2 -0.242891145452E+04 0.19305E-02 -0.11756E-03 2166 0.627E-02 0.196E-01
DAV: 3 -0.242890849404E+04 0.29605E-02 -0.13335E-03 2346 0.793E-02 0.274E-01
DAV: 4 -0.242891291530E+04 -0.44213E-02 -0.62697E-03 2868 0.154E-01 0.171E-01
DAV: 5 -0.242891379135E+04 -0.87606E-03 -0.39779E-03 2049 0.687E-02 0.129E-01
DAV: 6 -0.242891425694E+04 -0.46559E-03 -0.66204E-04 2121 0.371E-02 0.119E-01
DAV: 7 -0.242891479471E+04 -0.53776E-03 -0.23518E-04 2337 0.462E-02 0.101E-01
DAV: 8 -0.242891605005E+04 -0.12553E-02 -0.78289E-04 2382 0.109E-01 0.101E-01
DAV: 9 -0.242891706038E+04 -0.10103E-02 -0.22514E-03 2049 0.724E-02 0.138E-01
DAV: 10 -0.242891593803E+04 0.11223E-02 -0.73879E-04 2112 0.772E-02 0.138E-01
DAV: 11 -0.242891467317E+04 0.12649E-02 -0.13059E-03 2382 0.102E-01 0.124E-01
DAV: 12 -0.242891311596E+04 0.15572E-02 -0.18421E-03 2418 0.121E-01 0.151E-01
DAV: 13 -0.242891220167E+04 0.91428E-03 -0.23776E-03 2040 0.733E-02 0.175E-01
DAV: 14 -0.242891244576E+04 -0.24409E-03 -0.39193E-04 1986 0.208E-02 0.162E-01
DAV: 15 -0.242891235698E+04 0.88779E-04 -0.10045E-05 1320 0.501E-03 0.166E-01
DAV: 16 -0.242891212241E+04 0.23457E-03 -0.18767E-06 1410 0.103E-02 0.177E-01
DAV: 17 -0.242891400954E+04 -0.18871E-02 -0.28307E-04 2625 0.122E-01 0.896E-02
DAV: 18 -0.242891494664E+04 -0.93710E-03 -0.15758E-03 2283 0.852E-02 0.849E-02
DAV: 19 -0.242891518667E+04 -0.24004E-03 -0.95443E-04 1959 0.309E-02 0.840E-02
DAV: 20 -0.242891512756E+04 0.59111E-04 -0.21133E-05 1617 0.889E-03 0.848E-02
DAV: 21 -0.242891520113E+04 -0.73569E-04 -0.30015E-05 1797 0.756E-03 0.833E-02
DAV: 22 -0.242891557789E+04 -0.37676E-03 -0.40803E-05 2076 0.303E-02 0.839E-02
DAV: 23 -0.242891599549E+04 -0.41759E-03 -0.17205E-04 2202 0.346E-02 0.907E-02
DAV: 24 -0.242891588580E+04 0.10969E-03 -0.11715E-04 1905 0.135E-02 0.907E-02
DAV: 25 -0.242891588048E+04 0.53128E-05 -0.63996E-06 1230 0.241E-03
78 F= -.24289159E+04 E0= -.24289263E+04 d E =-.102676E-02
curvature: -0.24 expect dE=-0.424E-03 dE for cont linesearch -0.493E-04
ZBRENT: increasing intervall
opt : 0.3364 next Energy= -2428.916034 (dE=-0.118E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891593684E+04 -0.51040E-04 -0.59253E-03 1752 0.907E-02 0.962E-02
DAV: 2 -0.242891524693E+04 0.68991E-03 -0.12816E-03 2571 0.565E-02 0.737E-02
DAV: 3 -0.242891486527E+04 0.38165E-03 -0.11403E-03 2112 0.405E-02 0.667E-02
DAV: 4 -0.242891421357E+04 0.65170E-03 -0.30008E-04 2373 0.547E-02 0.661E-02
DAV: 5 -0.242891668531E+04 -0.24717E-02 -0.14884E-03 2625 0.200E-01 0.898E-02
DAV: 6 -0.242891417803E+04 0.25073E-02 -0.10149E-03 2859 0.206E-01 0.854E-02
DAV: 7 -0.242891175369E+04 0.24243E-02 -0.30253E-03 2391 0.132E-01 0.170E-01
DAV: 8 -0.242891607215E+04 -0.43185E-02 -0.40491E-03 2796 0.320E-01 0.743E-02
DAV: 9 -0.242891848384E+04 -0.24117E-02 -0.87368E-03 2040 0.127E-01 0.154E-01
DAV: 10 -0.242892656699E+04 -0.80832E-02 -0.50691E-03 2787 0.279E-01 0.289E-01
DAV: 11 -0.242892636336E+04 0.20363E-03 -0.86806E-03 1905 0.802E-02 0.352E-01
DAV: 12 -0.242892299395E+04 0.33694E-02 -0.55853E-04 2796 0.877E-02 0.306E-01
DAV: 13 -0.242892051573E+04 0.24782E-02 -0.17294E-03 2328 0.874E-02 0.246E-01
DAV: 14 -0.242891771644E+04 0.27993E-02 -0.17731E-03 2490 0.125E-01 0.175E-01
DAV: 15 -0.242891639313E+04 0.13233E-02 -0.36172E-03 2193 0.109E-01 0.102E-01
DAV: 16 -0.242891616611E+04 0.22703E-03 -0.11471E-03 2049 0.434E-02 0.932E-02
DAV: 17 -0.242891559993E+04 0.56618E-03 -0.28790E-04 2661 0.496E-02 0.862E-02
DAV: 18 -0.242891538113E+04 0.21880E-03 -0.46587E-04 2022 0.313E-02 0.903E-02
DAV: 19 -0.242891515621E+04 0.22493E-03 -0.58763E-05 2031 0.234E-02 0.925E-02
DAV: 20 -0.242891443582E+04 0.72039E-03 -0.27619E-04 2724 0.659E-02 0.106E-01
DAV: 21 -0.242891369455E+04 0.74127E-03 -0.80245E-04 2292 0.632E-02 0.126E-01
DAV: 22 -0.242891330625E+04 0.38830E-03 -0.69044E-04 2022 0.380E-02 0.150E-01
DAV: 23 -0.242891344906E+04 -0.14282E-03 -0.90191E-05 2013 0.133E-02 0.149E-01
DAV: 24 -0.242891330269E+04 0.14637E-03 -0.19275E-06 1392 0.961E-03 0.154E-01
DAV: 25 -0.242891373356E+04 -0.43086E-03 -0.14647E-05 1797 0.312E-02 0.138E-01
DAV: 26 -0.242891449598E+04 -0.76242E-03 -0.52251E-04 2463 0.729E-02 0.117E-01
DAV: 27 -0.242891476783E+04 -0.27185E-03 -0.10280E-03 2004 0.370E-02 0.932E-02
DAV: 28 -0.242891509683E+04 -0.32900E-03 -0.53833E-05 2148 0.323E-02 0.876E-02
DAV: 29 -0.242891530039E+04 -0.20356E-03 -0.21801E-04 2139 0.224E-02 0.856E-02
DAV: 30 -0.242891569394E+04 -0.39355E-03 -0.69942E-05 2049 0.361E-02 0.844E-02
DAV: 31 -0.242891581512E+04 -0.12117E-03 -0.18280E-04 1950 0.146E-02 0.859E-02
DAV: 32 -0.242891638439E+04 -0.56927E-03 -0.96081E-05 2418 0.445E-02 0.926E-02
DAV: 33 -0.242891668937E+04 -0.30498E-03 -0.27017E-04 2004 0.245E-02 0.104E-01
DAV: 34 -0.242891678233E+04 -0.92963E-04 -0.97569E-05 2031 0.116E-02 0.107E-01
DAV: 35 -0.242891679118E+04 -0.88507E-05 -0.25540E-06 1095 0.173E-03
79 F= -.24289168E+04 E0= -.24289265E+04 d E =-.193746E-02
curvature: -0.75 expect dE=-0.196E-02 dE for cont linesearch -0.233E-04
trial: gam= 0.33921 g(F)= 0.261E-02 g(S)= 0.000E+00 ort = 0.511E-03 (trialstep = 0.241E+00)
search vector abs. value= 0.393E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891724327E+04 -0.46094E-03 -0.26425E-02 1725 0.196E-01 0.133E-01
DAV: 2 -0.242891612991E+04 0.11134E-02 -0.27550E-03 2598 0.867E-02 0.948E-02
DAV: 3 -0.242891556480E+04 0.56512E-03 -0.25506E-03 2076 0.587E-02 0.815E-02
DAV: 4 -0.242891469169E+04 0.87311E-03 -0.53781E-04 2292 0.657E-02 0.709E-02
DAV: 5 -0.242891531696E+04 -0.62527E-03 -0.45896E-04 2076 0.441E-02 0.725E-02
DAV: 6 -0.242891620419E+04 -0.88723E-03 -0.53568E-04 2571 0.740E-02 0.732E-02
DAV: 7 -0.242891640579E+04 -0.20159E-03 -0.64587E-04 1986 0.240E-02 0.773E-02
DAV: 8 -0.242891682400E+04 -0.41822E-03 -0.32291E-05 1950 0.269E-02 0.825E-02
DAV: 9 -0.242889894330E+04 0.17881E-01 -0.83446E-03 2625 0.506E-01 0.515E-01
DAV: 10 -0.242890996674E+04 -0.11023E-01 -0.15706E-02 2094 0.187E-01 0.248E-01
DAV: 11 -0.242891427512E+04 -0.43084E-02 -0.28140E-03 2769 0.182E-01 0.870E-02
DAV: 12 -0.242891602055E+04 -0.17454E-02 -0.30422E-03 2310 0.110E-01 0.862E-02
DAV: 13 -0.242891958989E+04 -0.35693E-02 -0.18315E-03 2607 0.195E-01 0.144E-01
DAV: 14 -0.242892197127E+04 -0.23814E-02 -0.55648E-03 2040 0.958E-02 0.192E-01
DAV: 15 -0.242892199382E+04 -0.22544E-04 -0.89692E-04 1932 0.285E-02 0.198E-01
DAV: 16 -0.242892195844E+04 0.35374E-04 -0.10838E-05 1527 0.346E-03 0.197E-01
DAV: 17 -0.242892206790E+04 -0.10946E-03 -0.25522E-06 1221 0.346E-03 0.198E-01
DAV: 18 -0.242892104774E+04 0.10202E-02 -0.31611E-04 2040 0.334E-02 0.208E-01
DAV: 19 -0.242892118031E+04 -0.13258E-03 -0.28285E-04 2004 0.179E-02 0.232E-01
DAV: 20 -0.242892086449E+04 0.31583E-03 -0.28773E-05 1887 0.125E-02 0.232E-01
DAV: 21 -0.242892051261E+04 0.35188E-03 -0.25137E-05 1761 0.139E-02 0.224E-01
DAV: 22 -0.242891746717E+04 0.30454E-02 -0.19813E-03 3084 0.147E-01 0.147E-01
DAV: 23 -0.242891681147E+04 0.65570E-03 -0.43616E-03 2040 0.938E-02 0.159E-01
DAV: 24 -0.242891669203E+04 0.11944E-03 -0.96810E-04 2040 0.368E-02 0.192E-01
DAV: 25 -0.242891658642E+04 0.10561E-03 -0.10564E-04 2094 0.185E-02 0.206E-01
DAV: 26 -0.242891640868E+04 0.17774E-03 -0.29249E-05 1761 0.131E-02 0.206E-01
DAV: 27 -0.242891628949E+04 0.11919E-03 -0.34729E-05 1851 0.123E-02 0.212E-01
DAV: 28 -0.242891614484E+04 0.14465E-03 -0.81870E-06 1491 0.135E-02 0.215E-01
DAV: 29 -0.242891579574E+04 0.34909E-03 -0.10559E-04 2373 0.363E-02 0.232E-01
DAV: 30 -0.242891479290E+04 0.10028E-02 -0.21005E-04 2328 0.678E-02 0.242E-01
DAV: 31 -0.242891503319E+04 -0.24029E-03 -0.42197E-04 1923 0.216E-02 0.254E-01
DAV: 32 -0.242891508268E+04 -0.49494E-04 -0.16320E-05 1590 0.717E-03 0.250E-01
DAV: 33 -0.242891508029E+04 0.23966E-05 -0.65559E-06 1032 0.273E-03
80 F= -.24289151E+04 E0= -.24289290E+04 d E =0.171089E-02
trial-energy change: 0.001711 1 .order -0.000308 -0.000672 0.000057
step: 0.2222(harm= 0.2222) dis= 0.00060 next Energy= -2428.917101 (dE=-0.310E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242891504978E+04 0.32900E-04 -0.16148E-04 1725 0.155E-02 0.245E-01
DAV: 2 -0.242891382667E+04 0.12231E-02 -0.11217E-03 2040 0.493E-02 0.142E-01
DAV: 3 -0.242891152981E+04 0.22969E-02 -0.85607E-04 2409 0.906E-02 0.179E-01
DAV: 4 -0.242891425626E+04 -0.27265E-02 -0.19172E-03 2688 0.129E-01 0.113E-01
DAV: 5 -0.242891509737E+04 -0.84111E-03 -0.22366E-03 2112 0.643E-02 0.110E-01
DAV: 6 -0.242891602224E+04 -0.92487E-03 -0.87866E-04 2400 0.697E-02 0.114E-01
DAV: 7 -0.242891693029E+04 -0.90805E-03 -0.64229E-04 2067 0.656E-02 0.131E-01
DAV: 8 -0.242891541547E+04 0.15148E-02 -0.89486E-04 2211 0.101E-01 0.137E-01
DAV: 9 -0.242891288672E+04 0.25287E-02 -0.25551E-03 2463 0.150E-01 0.174E-01
DAV: 10 -0.242891835771E+04 -0.54710E-02 -0.25332E-03 2679 0.342E-01 0.136E-01
DAV: 11 -0.242892300149E+04 -0.46438E-02 -0.95077E-03 2292 0.172E-01 0.236E-01
DAV: 12 -0.242891867719E+04 0.43243E-02 -0.27826E-03 2319 0.163E-01 0.194E-01
DAV: 13 -0.242891836246E+04 0.31473E-03 -0.10925E-03 1959 0.305E-02 0.170E-01
DAV: 14 -0.242891706027E+04 0.13022E-02 -0.32083E-04 2904 0.710E-02 0.143E-01
DAV: 15 -0.242891577472E+04 0.12856E-02 -0.10713E-03 2364 0.863E-02 0.118E-01
DAV: 16 -0.242890856607E+04 0.72086E-02 -0.37195E-03 2859 0.312E-01 0.326E-01
DAV: 17 -0.242890061239E+04 0.79537E-02 -0.17296E-02 2076 0.188E-01 0.481E-01
DAV: 18 -0.242890688414E+04 -0.62717E-02 -0.67442E-03 2067 0.114E-01 0.339E-01
DAV: 19 -0.242890738741E+04 -0.50327E-03 -0.74276E-04 1995 0.229E-02 0.339E-01
DAV: 20 -0.242890779721E+04 -0.40980E-03 -0.23308E-05 1671 0.932E-03 0.328E-01
DAV: 21 -0.242890801570E+04 -0.21850E-03 -0.27448E-05 1725 0.664E-03 0.322E-01
DAV: 22 -0.242890667199E+04 0.13437E-02 -0.68049E-05 1779 0.264E-02 0.369E-01
DAV: 23 -0.242890734455E+04 -0.67256E-03 -0.28608E-05 1518 0.142E-02 0.343E-01
DAV: 24 -0.242890692631E+04 0.41825E-03 -0.33239E-05 1914 0.990E-03 0.361E-01
DAV: 25 -0.242890702632E+04 -0.10001E-03 -0.63180E-06 1104 0.337E-03 0.357E-01
DAV: 26 -0.242890736207E+04 -0.33575E-03 -0.47296E-06 1320 0.657E-03 0.345E-01
DAV: 27 -0.242890842295E+04 -0.10609E-02 -0.85858E-05 1968 0.236E-02 0.308E-01
DAV: 28 -0.242890975761E+04 -0.13347E-02 -0.49698E-04 2211 0.395E-02 0.270E-01
DAV: 29 -0.242890807389E+04 0.16837E-02 -0.26299E-04 2301 0.417E-02 0.340E-01
DAV: 30 -0.242890817448E+04 -0.10060E-03 -0.97592E-05 1869 0.847E-03 0.328E-01
DAV: 31 -0.242890840215E+04 -0.22767E-03 -0.31227E-06 1248 0.561E-03 0.319E-01
DAV: 32 -0.242890814565E+04 0.25650E-03 -0.50874E-06 1293 0.587E-03 0.331E-01
DAV: 33 -0.242891070351E+04 -0.25579E-02 -0.32720E-04 2418 0.659E-02 0.223E-01
DAV: 34 -0.242891143981E+04 -0.73630E-03 -0.37204E-04 2004 0.239E-02 0.205E-01
DAV: 35 -0.242891151529E+04 -0.75475E-04 -0.73213E-05 1842 0.860E-03 0.208E-01
DAV: 36 -0.242891155129E+04 -0.36005E-04 -0.11095E-06 1104 0.147E-03 0.207E-01
DAV: 37 -0.242891151770E+04 0.33590E-04 -0.51551E-07 996 0.147E-03 0.209E-01
DAV: 38 -0.242891137412E+04 0.14358E-03 -0.30160E-06 1356 0.596E-03 0.218E-01
DAV: 39 -0.242891046873E+04 0.90539E-03 -0.23244E-04 2148 0.374E-02 0.287E-01
DAV: 40 -0.242890853832E+04 0.19304E-02 -0.22466E-04 2229 0.458E-02 0.374E-01
DAV: 41 -0.242890835305E+04 0.18527E-03 -0.18935E-04 1923 0.138E-02 0.378E-01
DAV: 42 -0.242890821291E+04 0.14013E-03 -0.64005E-06 1410 0.354E-03 0.380E-01
DAV: 43 -0.242890802454E+04 0.18838E-03 -0.15794E-06 1212 0.390E-03 0.389E-01
DAV: 44 -0.242890803551E+04 -0.10979E-04 -0.22895E-06 1077 0.249E-03 0.393E-01
DAV: 45 -0.242890803247E+04 0.30396E-05 -0.85389E-07 978 0.983E-04
81 F= -.24289080E+04 E0= -.24289368E+04 d E =0.875871E-02
curvature: -0.16 expect dE=-0.324E-02 dE for cont linesearch -0.402E-03
ZBRENT: interpolating
opt : 0.1039 next Energy= -2428.916936 (dE=-0.145E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242890820469E+04 -0.16918E-03 -0.63756E-03 1716 0.965E-02 0.387E-01
DAV: 2 -0.242889182968E+04 0.16375E-01 -0.31025E-02 2886 0.249E-01 0.498E-01
DAV: 3 -0.242889068327E+04 0.11464E-02 -0.79850E-03 1941 0.796E-02 0.475E-01
DAV: 4 -0.242889271852E+04 -0.20352E-02 -0.10358E-02 2418 0.109E-01 0.651E-01
DAV: 5 -0.242889887970E+04 -0.61612E-02 -0.33779E-03 2211 0.956E-02 0.617E-01
DAV: 6 -0.242890820100E+04 -0.93213E-02 -0.13519E-02 2589 0.275E-01 0.369E-01
DAV: 7 -0.242890883650E+04 -0.63550E-03 -0.64863E-03 1950 0.729E-02 0.389E-01
DAV: 8 -0.242890891429E+04 -0.77795E-04 -0.12299E-04 2067 0.114E-02 0.388E-01
DAV: 9 -0.242890915127E+04 -0.23697E-03 -0.25308E-05 1734 0.896E-03 0.391E-01
DAV: 10 -0.242890790504E+04 0.12462E-02 -0.71057E-04 2058 0.372E-02 0.425E-01
DAV: 11 -0.242891214890E+04 -0.42439E-02 -0.13249E-02 2247 0.231E-01 0.103E+00
DAV: 12 -0.242891692962E+04 -0.47807E-02 -0.11266E-02 2175 0.183E-01 0.910E-01
DAV: 13 -0.242891940043E+04 -0.24708E-02 -0.53758E-03 2031 0.959E-02 0.935E-01
DAV: 14 -0.242892147141E+04 -0.20710E-02 -0.45456E-04 2355 0.598E-02 0.944E-01
DAV: 15 -0.242892114478E+04 0.32664E-03 -0.45566E-04 1950 0.234E-02 0.973E-01
DAV: 16 -0.242892154113E+04 -0.39635E-03 -0.42038E-05 1878 0.136E-02 0.100E+00
DAV: 17 -0.242892220566E+04 -0.66453E-03 -0.11353E-04 2400 0.274E-02 0.103E+00
DAV: 18 -0.242891980275E+04 0.24029E-02 -0.31951E-04 2706 0.796E-02 0.971E-01
DAV: 19 -0.242892095825E+04 -0.11555E-02 -0.59066E-05 2391 0.377E-02 0.103E+00
DAV: 20 -0.242892206671E+04 -0.11085E-02 -0.19695E-04 2661 0.367E-02 0.102E+00
DAV: 21 -0.242892413698E+04 -0.20703E-02 -0.84952E-04 2634 0.737E-02 0.108E+00
DAV: 22 -0.242892418036E+04 -0.43378E-04 -0.71630E-04 1905 0.243E-02 0.111E+00
DAV: 23 -0.242892420314E+04 -0.22783E-04 -0.87855E-06 1536 0.387E-03 0.111E+00
DAV: 24 -0.242892414582E+04 0.57320E-04 -0.38586E-05 1878 0.169E-02 0.111E+00
DAV: 25 -0.242892508046E+04 -0.93464E-03 -0.23502E-04 2373 0.476E-02 0.117E+00
DAV: 26 -0.242893139240E+04 -0.63119E-02 -0.27080E-03 2301 0.175E-01 0.138E+00
DAV: 27 -0.242894182439E+04 -0.10432E-01 -0.72175E-03 2382 0.177E-01 0.163E+00
DAV: 28 -0.242893262605E+04 0.91983E-02 -0.36797E-03 2211 0.177E-01 0.154E+00
DAV: 29 -0.242891522390E+04 0.17402E-01 -0.88561E-03 2796 0.358E-01 0.116E+00
DAV: 30 -0.242890841158E+04 0.68123E-02 -0.38460E-02 2040 0.259E-01 0.814E-01
DAV: 31 -0.242890952065E+04 -0.11091E-02 -0.66929E-03 1905 0.848E-02 0.804E-01
DAV: 32 -0.242890798117E+04 0.15395E-02 -0.32243E-02 2499 0.195E-01 0.797E-01
DAV: 33 -0.242890423651E+04 0.37447E-02 -0.85176E-03 2013 0.723E-02 0.637E-01
DAV: 34 -0.242890440709E+04 -0.17058E-03 -0.58951E-04 2004 0.244E-02 0.622E-01
DAV: 35 -0.242890433262E+04 0.74472E-04 -0.94073E-04 2040 0.260E-02 0.606E-01
DAV: 36 -0.242890510595E+04 -0.77333E-03 -0.20568E-04 2049 0.156E-02 0.621E-01
DAV: 37 -0.242890522830E+04 -0.12235E-03 -0.43034E-05 1914 0.765E-03 0.621E-01
DAV: 38 -0.242890546056E+04 -0.23227E-03 -0.92050E-05 1680 0.125E-02 0.617E-01
DAV: 39 -0.242890704717E+04 -0.15866E-02 -0.51193E-04 2238 0.458E-02 0.630E-01
DAV: 40 -0.242890760564E+04 -0.55847E-03 -0.75046E-04 2094 0.310E-02 0.650E-01
DAV: 41 -0.242890747383E+04 0.13180E-03 -0.84283E-05 1905 0.103E-02 0.651E-01
DAV: 42 -0.242890748878E+04 -0.14951E-04 -0.34705E-06 1005 0.199E-03 0.648E-01
DAV: 43 -0.242890665820E+04 0.83059E-03 -0.13565E-03 2202 0.265E-02 0.625E-01
DAV: 44 -0.242890562412E+04 0.10341E-02 -0.36895E-04 2040 0.300E-02 0.589E-01
DAV: 45 -0.242890646231E+04 -0.83819E-03 -0.69047E-05 2094 0.223E-02 0.609E-01
DAV: 46 -0.242891111656E+04 -0.46543E-02 -0.26326E-03 2616 0.117E-01 0.747E-01
DAV: 47 -0.242891680315E+04 -0.56866E-02 -0.93241E-03 2265 0.147E-01 0.909E-01
DAV: 48 -0.242892574182E+04 -0.89387E-02 -0.66849E-03 2256 0.164E-01 0.116E+00
DAV: 49 -0.242892666626E+04 -0.92444E-03 -0.27902E-03 1950 0.596E-02 0.123E+00
DAV: 50 -0.242892764772E+04 -0.98146E-03 -0.86693E-05 2085 0.172E-02 0.125E+00
DAV: 51 -0.242892677879E+04 0.86893E-03 -0.35278E-05 1986 0.131E-02 0.123E+00
DAV: 52 -0.242892837491E+04 -0.15961E-02 -0.14844E-02 2760 0.275E-01 0.130E+00
DAV: 53 -0.242892906939E+04 -0.69448E-03 -0.72774E-03 1896 0.722E-02 0.129E+00
DAV: 54 -0.242892839207E+04 0.67732E-03 -0.11046E-04 2247 0.144E-02 0.128E+00
DAV: 55 -0.242892546415E+04 0.29279E-02 -0.37385E-04 2337 0.445E-02 0.121E+00
DAV: 56 -0.242892275266E+04 0.27115E-02 -0.83535E-04 2076 0.487E-02 0.112E+00
DAV: 57 -0.242892885730E+04 -0.61046E-02 -0.49664E-03 2301 0.108E-01 0.130E+00
DAV: 58 -0.242892084499E+04 0.80123E-02 -0.19693E-03 2697 0.126E-01 0.114E+00
DAV: 59 -0.242891339436E+04 0.74506E-02 -0.62870E-03 2418 0.158E-01 0.962E-01
DAV: 60 -0.242889853727E+04 0.14857E-01 -0.10160E-02 2310 0.293E-01 0.687E-01
DAV: 61 -0.242889846351E+04 0.73761E-04 -0.14087E-02 1932 0.125E-01 0.566E-01
DAV: 62 -0.242889202784E+04 0.64357E-02 -0.24907E-03 3048 0.130E-01 0.541E-01
DAV: 63 -0.242889213352E+04 -0.10568E-03 -0.16023E-03 1959 0.396E-02 0.514E-01
DAV: 64 -0.242889445638E+04 -0.23229E-02 -0.16223E-04 2481 0.422E-02 0.501E-01
DAV: 65 -0.242889752096E+04 -0.30646E-02 -0.62161E-04 2310 0.526E-02 0.488E-01
DAV: 66 -0.242889809129E+04 -0.57033E-03 -0.36881E-04 2175 0.366E-02 0.491E-01
DAV: 67 -0.242889236439E+04 0.57269E-02 -0.14251E-03 2445 0.115E-01 0.514E-01
DAV: 68 -0.242889336867E+04 -0.10043E-02 -0.16051E-03 1941 0.401E-02 0.502E-01
DAV: 69 -0.242889470748E+04 -0.13388E-02 -0.11689E-04 2013 0.192E-02 0.507E-01
DAV: 70 -0.242890158438E+04 -0.68769E-02 -0.21216E-03 2103 0.968E-02 0.561E-01
DAV: 71 -0.242890267002E+04 -0.10856E-02 -0.10477E-03 1977 0.323E-02 0.588E-01
DAV: 72 -0.242889479597E+04 0.78741E-02 -0.19176E-03 2256 0.135E-01 0.518E-01
DAV: 73 -0.242889206266E+04 0.27333E-02 -0.16755E-03 2031 0.442E-02 0.497E-01
DAV: 74 -0.242889320719E+04 -0.11445E-02 -0.18867E-04 2031 0.283E-02 0.483E-01
DAV: 75 -0.242889318093E+04 0.26259E-04 -0.12150E-03 2049 0.492E-02 0.451E-01
DAV: 76 -0.242889320542E+04 -0.24484E-04 -0.51199E-04 2049 0.279E-02 0.447E-01
DAV: 77 -0.242889084021E+04 0.23652E-02 -0.87370E-04 2094 0.415E-02 0.469E-01
DAV: 78 -0.242889127696E+04 -0.43676E-03 -0.13830E-04 1923 0.154E-02 0.464E-01
DAV: 79 -0.242889231867E+04 -0.10417E-02 -0.34919E-04 2130 0.346E-02 0.462E-01
DAV: 80 -0.242889237661E+04 -0.57942E-04 -0.29523E-04 2022 0.197E-02 0.475E-01
DAV: 81 -0.242889300707E+04 -0.63045E-03 -0.79430E-05 2067 0.154E-02 0.484E-01
DAV: 82 -0.242888963553E+04 0.33715E-02 -0.85109E-04 2364 0.684E-02 0.534E-01
DAV: 83 -0.242888849001E+04 0.11455E-02 -0.68509E-04 2022 0.313E-02 0.526E-01
DAV: 84 -0.242888856019E+04 -0.70180E-04 -0.20347E-04 1968 0.151E-02 0.507E-01
DAV: 85 -0.242888948470E+04 -0.92451E-03 -0.67942E-05 2058 0.183E-02 0.484E-01
DAV: 86 -0.242888970873E+04 -0.22403E-03 -0.53062E-05 1914 0.723E-03 0.484E-01
DAV: 87 -0.242889066477E+04 -0.95603E-03 -0.10232E-04 2094 0.179E-02 0.455E-01
DAV: 88 -0.242889339784E+04 -0.27331E-02 -0.22294E-04 2499 0.508E-02 0.435E-01
DAV: 89 -0.242889415777E+04 -0.75993E-03 -0.43432E-04 2022 0.267E-02 0.446E-01
DAV: 90 -0.242889425661E+04 -0.98838E-04 -0.70293E-05 1932 0.959E-03 0.448E-01
DAV: 91 -0.242889422536E+04 0.31250E-04 -0.10944E-05 1275 0.512E-03 0.443E-01
DAV: 92 -0.242889278072E+04 0.14446E-02 -0.28183E-03 2148 0.802E-02 0.447E-01
DAV: 93 -0.242889301298E+04 -0.23225E-03 -0.52700E-04 1932 0.224E-02 0.445E-01
DAV: 94 -0.242889302022E+04 -0.72448E-05 -0.10073E-05 1446 0.368E-03
82 F= -.24288930E+04 E0= -.24289381E+04 d E =0.237710E-01
curvature: -0.06 expect dE=-0.196E-02 dE for cont linesearch -0.166E-03
ZBRENT: interpolating
opt : 0.0468 next Energy= -2428.916856 (dE=-0.653E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242889327886E+04 -0.26588E-03 -0.15363E-03 1824 0.469E-02 0.441E-01
DAV: 2 -0.242887276945E+04 0.20509E-01 -0.18429E-02 3048 0.316E-01 0.496E-01
DAV: 3 -0.242887125432E+04 0.15151E-02 -0.11727E-02 1932 0.102E-01 0.445E-01
DAV: 4 -0.242887348524E+04 -0.22309E-02 -0.90871E-03 2292 0.122E-01 0.615E-01
DAV: 5 -0.242887378364E+04 -0.29840E-03 -0.15125E-03 1977 0.460E-02 0.598E-01
DAV: 6 -0.242888761464E+04 -0.13831E-01 -0.14447E-02 2292 0.277E-01 0.449E-01
DAV: 7 -0.242889789296E+04 -0.10278E-01 -0.16552E-02 2103 0.248E-01 0.552E-01
DAV: 8 -0.242890349396E+04 -0.56010E-02 -0.81721E-03 2085 0.135E-01 0.644E-01
DAV: 9 -0.242890812748E+04 -0.46335E-02 -0.37607E-04 2319 0.916E-02 0.674E-01
DAV: 10 -0.242891545380E+04 -0.73263E-02 -0.98849E-04 2364 0.133E-01 0.732E-01
DAV: 11 -0.242892186247E+04 -0.64087E-02 -0.21159E-03 2202 0.132E-01 0.782E-01
DAV: 12 -0.242892133308E+04 0.52940E-03 -0.12755E-02 2058 0.198E-01 0.704E-01
DAV: 13 -0.242891698813E+04 0.43449E-02 -0.21414E-02 2274 0.328E-01 0.639E-01
DAV: 14 -0.242892943192E+04 -0.12444E-01 -0.14638E-02 2094 0.322E-01 0.646E-01
DAV: 15 -0.242890444692E+04 0.24985E-01 -0.21314E-02 2175 0.599E-01 0.504E-01
DAV: 16 -0.242889477508E+04 0.96718E-02 -0.22780E-02 2157 0.269E-01 0.524E-01
DAV: 17 -0.242889883697E+04 -0.40619E-02 -0.61733E-03 2175 0.191E-01 0.447E-01
DAV: 18 -0.242890731877E+04 -0.84818E-02 -0.13713E-02 2535 0.310E-01 0.361E-01
DAV: 19 -0.242893098437E+04 -0.23666E-01 -0.15236E-02 2778 0.613E-01 0.545E-01
DAV: 20 -0.242891750666E+04 0.13478E-01 -0.21563E-02 2094 0.329E-01 0.585E-01
DAV: 21 -0.242891241735E+04 0.50893E-02 -0.49905E-03 2535 0.143E-01 0.511E-01
DAV: 22 -0.242891244979E+04 -0.32441E-04 -0.24206E-03 1995 0.553E-02 0.449E-01
DAV: 23 -0.242890517641E+04 0.72734E-02 -0.23390E-03 3102 0.191E-01 0.365E-01
DAV: 24 -0.242889132798E+04 0.13848E-01 -0.15968E-02 2760 0.358E-01 0.453E-01
DAV: 25 -0.242889279458E+04 -0.14666E-02 -0.14735E-02 1896 0.116E-01 0.398E-01
DAV: 26 -0.242889029888E+04 0.24957E-02 -0.14951E-04 2139 0.393E-02 0.445E-01
DAV: 27 -0.242889005217E+04 0.24671E-03 -0.40016E-04 1986 0.231E-02 0.445E-01
DAV: 28 -0.242889292967E+04 -0.28775E-02 -0.57565E-04 2157 0.606E-02 0.404E-01
DAV: 29 -0.242889392636E+04 -0.99669E-03 -0.45233E-04 2058 0.330E-02 0.407E-01
DAV: 30 -0.242889067343E+04 0.32529E-02 -0.22001E-04 2652 0.661E-02 0.469E-01
DAV: 31 -0.242888016865E+04 0.10505E-01 -0.17769E-03 2940 0.164E-01 0.616E-01
DAV: 32 -0.242887143219E+04 0.87365E-02 -0.26289E-03 2094 0.113E-01 0.681E-01
DAV: 33 -0.242886981088E+04 0.16213E-02 -0.16192E-03 1977 0.437E-02 0.673E-01
DAV: 34 -0.242886965266E+04 0.15822E-03 -0.38484E-05 1851 0.699E-03 0.673E-01
DAV: 35 -0.242886987632E+04 -0.22366E-03 -0.24686E-05 1410 0.958E-03 0.669E-01
DAV: 36 -0.242886783595E+04 0.20404E-02 -0.92259E-04 2040 0.424E-02 0.668E-01
DAV: 37 -0.242886753262E+04 0.30333E-03 -0.11005E-03 2724 0.937E-02 0.608E-01
DAV: 38 -0.242886112532E+04 0.64073E-02 -0.65116E-03 2355 0.123E-01 0.556E-01
DAV: 39 -0.242886280428E+04 -0.16790E-02 -0.20238E-03 1950 0.489E-02 0.574E-01
DAV: 40 -0.242886289828E+04 -0.93998E-04 -0.11556E-04 2085 0.117E-02 0.580E-01
DAV: 41 -0.242886290203E+04 -0.37530E-05 -0.37164E-06 1140 0.233E-03
83 F= -.24288629E+04 E0= -.24289357E+04 d E =0.538892E-01
curvature: -0.02 expect dE=-0.135E-02 dE for cont linesearch -0.675E-04
ZBRENT: interpolating
opt : 0.0209 next Energy= -2428.916820 (dE=-0.292E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242886314309E+04 -0.24481E-03 -0.31096E-04 1788 0.214E-02 0.577E-01
DAV: 2 -0.242883868809E+04 0.24455E-01 -0.54402E-02 2868 0.392E-01 0.508E-01
DAV: 3 -0.242883371307E+04 0.49750E-02 -0.61985E-02 2121 0.241E-01 0.406E-01
DAV: 4 -0.242883089239E+04 0.28207E-02 -0.29941E-02 2184 0.181E-01 0.336E-01
DAV: 5 -0.242883035819E+04 0.53420E-03 -0.14218E-02 2427 0.136E-01 0.181E-01
DAV: 6 -0.242882878822E+04 0.15700E-02 -0.47836E-03 2031 0.872E-02 0.101E-01
DAV: 7 -0.242882815595E+04 0.63228E-03 -0.19052E-03 2211 0.773E-02 0.731E-02
DAV: 8 -0.242882812971E+04 0.26241E-04 -0.12109E-03 1986 0.364E-02 0.579E-02
DAV: 9 -0.242882804293E+04 0.86778E-04 -0.20566E-04 2094 0.214E-02 0.326E-02
DAV: 10 -0.242882797889E+04 0.64042E-04 -0.71819E-05 1941 0.233E-02 0.193E-02
DAV: 11 -0.242882795892E+04 0.19962E-04 -0.11813E-04 1995 0.174E-02 0.146E-02
DAV: 12 -0.242882795541E+04 0.35097E-05 -0.46498E-05 1797 0.919E-03
84 F= -.24288280E+04 E0= -.24289176E+04 d E =0.888358E-01
curvature: -0.01 expect dE=-0.562E-03 dE for cont linesearch -0.183E-04
ZBRENT: interpolating
opt : 0.0106 next Energy= -2428.827970 (dE= 0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882797654E+04 -0.17614E-04 -0.54791E-05 1959 0.115E-02 0.679E-03
DAV: 2 -0.242882797543E+04 0.11056E-05 -0.10123E-05 1212 0.498E-03
85 F= -.24288280E+04 E0= -.24289177E+04 d E =0.888158E-01
curvature: -0.01 expect dE=-0.435E-03 dE for cont linesearch -0.135E-04
ZBRENT: bisectioning
opt : 0.0053 next Energy= -2428.827989 (dE= 0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882798893E+04 -0.12396E-04 -0.16334E-05 1113 0.514E-03 0.527E-03
DAV: 2 -0.242882798851E+04 0.42545E-06 -0.39455E-06 978 0.260E-03
86 F= -.24288280E+04 E0= -.24289178E+04 d E =0.888027E-01
curvature: -0.01 expect dE=-0.451E-03 dE for cont linesearch -0.136E-04
ZBRENT: bisectioning
opt : 0.0026 next Energy= -2428.827995 (dE= 0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882799485E+04 -0.59168E-05 -0.60354E-06 960 0.289E-03 0.330E-03
DAV: 2 -0.242882799462E+04 0.22975E-06 -0.21268E-06 1086 0.185E-03
87 F= -.24288280E+04 E0= -.24289178E+04 d E =0.887966E-01
curvature: -0.00 expect dE=-0.229E-03 dE for cont linesearch -0.679E-05
ZBRENT: bisectioning
opt : 0.0013 next Energy= -2428.827998 (dE= 0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882799777E+04 -0.29228E-05 -0.22745E-06 933 0.169E-03 0.210E-03
DAV: 2 -0.242882799759E+04 0.17864E-06 -0.70970E-07 942 0.128E-03
88 F= -.24288280E+04 E0= -.24289178E+04 d E =0.887936E-01
curvature: -0.00 expect dE=-0.116E-03 dE for cont linesearch -0.343E-05
ZBRENT: bisectioning
opt : 0.0007 next Energy= -2428.827999 (dE= 0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882799919E+04 -0.14126E-05 -0.77435E-07 924 0.987E-04 0.149E-03
DAV: 2 -0.242882799908E+04 0.10832E-06 -0.40054E-07 951 0.952E-04
89 F= -.24288280E+04 E0= -.24289178E+04 d E =0.887921E-01
curvature: -0.00 expect dE=-0.581E-04 dE for cont linesearch -0.172E-05
ZBRENT: bisectioning
opt : 0.0003 next Energy= -2428.828000 (dE= 0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882799986E+04 -0.67518E-06 -0.37070E-07 897 0.644E-04 0.102E-03
DAV: 2 -0.242882799979E+04 0.70111E-07 -0.14214E-07 897 0.664E-04
90 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887914E-01
curvature: -0.00 expect dE=-0.291E-04 dE for cont linesearch -0.856E-06
ZBRENT: bisectioning
opt : 0.0002 next Energy= -2428.828000 (dE= 0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800017E+04 -0.31167E-06 -0.15852E-07 897 0.437E-04 0.784E-04
DAV: 2 -0.242882800013E+04 0.39334E-07 -0.11071E-07 924 0.531E-04
91 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887910E-01
curvature: -0.00 expect dE=-0.146E-04 dE for cont linesearch -0.428E-06
ZBRENT: bisectioning
opt : 0.0001 next Energy= -2428.828000 (dE= 0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800033E+04 -0.16153E-06 -0.10145E-07 897 0.325E-04 0.548E-04
DAV: 2 -0.242882800031E+04 0.24869E-07 -0.35776E-08 897 0.368E-04
92 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887909E-01
curvature: -0.00 expect dE=-0.728E-05 dE for cont linesearch -0.214E-06
ZBRENT: bisectioning
opt : 0.0000 next Energy= -2428.828000 (dE= 0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800042E+04 -0.81476E-07 -0.44267E-08 897 0.235E-04 0.444E-04
DAV: 2 -0.242882800040E+04 0.13868E-07 -0.38899E-08 897 0.313E-04
93 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887908E-01
curvature: -0.00 expect dE=-0.365E-05 dE for cont linesearch -0.107E-06
ZBRENT: bisectioning
opt : 0.0000 next Energy= -2428.828000 (dE= 0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800045E+04 -0.29744E-07 -0.34637E-08 897 0.185E-04 0.305E-04
DAV: 2 -0.242882800044E+04 0.88912E-08 -0.98627E-09 897 0.207E-04
94 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: -0.00 expect dE=-0.182E-05 dE for cont linesearch -0.535E-07
ZBRENT: bisectioning
opt : 0.0000 next Energy= -2428.828000 (dE= 0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800046E+04 -0.12224E-07 -0.13712E-08 897 0.137E-04 0.264E-04
DAV: 2 -0.242882800045E+04 0.51077E-08 -0.16484E-08 897 0.190E-04
95 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: -0.00 expect dE=-0.912E-06 dE for cont linesearch -0.267E-07
ZBRENT: bisectioning
opt : 0.0000 next Energy= -2428.828000 (dE= 0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800046E+04 -0.63301E-08 -0.13322E-08 897 0.112E-04 0.172E-04
DAV: 2 -0.242882800046E+04 0.32014E-08 -0.27859E-09 897 0.117E-04
96 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: -0.00 expect dE=-0.456E-06 dE for cont linesearch -0.134E-07
ZBRENT: bisectioning
opt : 0.0000 next Energy= -2428.828000 (dE= 0.888E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800048E+04 -0.13009E-07 -0.44004E-09 897 0.856E-05 0.164E-04
DAV: 2 -0.242882800048E+04 0.21100E-08 -0.82641E-09 897 0.120E-04
97 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: -0.00 expect dE=-0.228E-06 dE for cont linesearch -0.669E-08
ZBRENT: can not reach accuracy
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.53114E-08 -0.58347E-09 897 0.719E-05 0.971E-05
DAV: 2 -0.242882800047E+04 0.17317E-08 -0.82228E-10 897 0.654E-05
98 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.23429E-08 -0.13900E-09 897 0.606E-05 0.106E-04
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.47825E-09 897 0.794E-05
99 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-09 -0.28378E-09 897 0.484E-05 0.533E-05
DAV: 2 -0.242882800047E+04 -0.26193E-09 -0.19697E-10 897 0.353E-05
100 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.26193E-09 -0.35337E-10 897 0.516E-05 0.603E-05
DAV: 2 -0.242882800047E+04 0.17462E-09 -0.21103E-09 870 0.482E-05
101 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.20373E-09 -0.11273E-09 870 0.290E-05 0.270E-05
DAV: 2 -0.242882800047E+04 0.32014E-09 -0.64205E-11 870 0.153E-05
102 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-09 -0.41009E-11 870 0.277E-05 0.972E-06
DAV: 2 -0.242882800047E+04 0.23283E-09 -0.15080E-10 870 0.137E-05
103 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 -0.39202E-11 870 0.704E-06 0.879E-06
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.27536E-11 870 0.554E-06
104 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.71304E-09 -0.90520E-12 870 0.392E-06 0.689E-06
DAV: 2 -0.242882800047E+04 0.18917E-09 -0.27555E-11 870 0.414E-06
105 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 -0.16983E-11 870 0.272E-06 0.480E-06
DAV: 2 -0.242882800047E+04 0.58208E-09 -0.95468E-11 870 0.297E-06
106 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-09 -0.32270E-11 870 0.189E-06 0.349E-06
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.96354E-11 870 0.229E-06
107 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.20373E-09 0.92451E-12 870 0.139E-06 0.250E-06
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.45306E-11 870 0.170E-06
108 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.23283E-09 -0.19712E-11 870 0.105E-06 0.193E-06
DAV: 2 -0.242882800047E+04 0.14552E-09 0.32590E-11 870 0.133E-06
109 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.42201E-09 0.76475E-12 870 0.798E-07 0.141E-06
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.99555E-11 870 0.974E-07
110 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.11449E-11 870 0.605E-07 0.112E-06
DAV: 2 -0.242882800047E+04 -0.13097E-09 0.70763E-12 870 0.789E-07
111 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.35727E-11 870 0.471E-07 0.809E-07
DAV: 2 -0.242882800047E+04 -0.30559E-09 -0.62041E-12 870 0.561E-07
112 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.40745E-09 -0.25275E-11 870 0.357E-07 0.668E-07
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.29125E-11 870 0.476E-07
113 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.40745E-09 -0.23594E-11 870 0.283E-07 0.466E-07
DAV: 2 -0.242882800047E+04 0.72760E-10 -0.27047E-11 870 0.322E-07
114 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.32014E-09 0.37743E-11 870 0.214E-07 0.407E-07
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.31907E-11 870 0.294E-07
115 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.32014E-09 0.63287E-12 870 0.175E-07 0.268E-07
DAV: 2 -0.242882800047E+04 -0.78580E-09 0.30030E-12 870 0.183E-07
116 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.15625E-11 870 0.135E-07 0.258E-07
DAV: 2 -0.242882800047E+04 0.18917E-09 -0.55121E-11 870 0.189E-07
117 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 -0.12836E-11 870 0.114E-07 0.152E-07
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.45320E-11 870 0.103E-07
118 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.40745E-09 0.19483E-12 870 0.964E-08 0.168E-07
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.83725E-11 870 0.126E-07
119 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.61118E-09 -0.20699E-11 870 0.769E-08 0.843E-08
DAV: 2 -0.242882800047E+04 -0.65484E-09 -0.26445E-12 870 0.563E-08
120 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.55297E-09 0.23435E-11 870 0.822E-08 0.973E-08
DAV: 2 -0.242882800047E+04 0.34925E-09 -0.33219E-11 870 0.773E-08
121 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.20373E-09 -0.25773E-11 870 0.467E-08 0.431E-08
DAV: 2 -0.242882800047E+04 0.56752E-09 -0.21502E-12 870 0.248E-08
122 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.20373E-09 0.99127E-13 870 0.458E-08 0.156E-08
DAV: 2 -0.242882800047E+04 0.32014E-09 -0.73489E-12 870 0.223E-08
123 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.34925E-09 0.39609E-12 870 0.116E-08 0.148E-08
DAV: 2 -0.242882800047E+04 0.26193E-09 -0.27894E-11 870 0.943E-09
124 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.22299E-11 870 0.654E-09 0.116E-08
DAV: 2 -0.242882800047E+04 -0.43656E-09 -0.21240E-12 870 0.683E-09
125 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 -0.19608E-11 870 0.480E-09 0.774E-09
DAV: 2 -0.242882800047E+04 0.13097E-09 -0.42544E-11 870 0.538E-09
126 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.14617E-11 870 0.374E-09 0.575E-09
DAV: 2 -0.242882800047E+04 -0.21828E-09 0.90865E-12 870 0.434E-09
127 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.32014E-09 -0.63703E-12 870 0.304E-09 0.416E-09
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.22597E-11 870 0.330E-09
128 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.24974E-11 870 0.248E-09 0.332E-09
DAV: 2 -0.242882800047E+04 -0.23283E-09 -0.32624E-11 870 0.309E-09
129 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.10186E-09 -0.11359E-12 870 0.235E-09 0.245E-09
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.37374E-11 870 0.253E-09
130 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 0.20355E-11 870 0.218E-09 0.215E-09
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.33076E-11 870 0.268E-09
131 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 -0.26632E-12 870 0.262E-09 0.155E-09
DAV: 2 -0.242882800047E+04 0.14552E-10 0.48494E-11 870 0.216E-09
132 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.41654E-12 870 0.224E-09 0.138E-09
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.39017E-11 870 0.234E-09
133 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.12334E-11 870 0.201E-09 0.102E-09
DAV: 2 -0.242882800047E+04 0.11642E-09 0.50737E-12 870 0.181E-09
134 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 0.77073E-12 870 0.181E-09 0.993E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.34417E-11 870 0.182E-09
135 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.18307E-12 870 0.215E-09 0.919E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 0.16260E-11 870 0.207E-09
136 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.13169E-11 870 0.200E-09 0.779E-10
DAV: 2 -0.242882800047E+04 0.26193E-09 -0.71105E-12 870 0.185E-09
137 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 0.27958E-11 870 0.187E-09 0.730E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.41149E-11 870 0.203E-09
138 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.22623E-12 870 0.190E-09 0.675E-10
DAV: 2 -0.242882800047E+04 -0.23283E-09 0.50602E-11 870 0.178E-09
139 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.17462E-09 0.14488E-11 870 0.177E-09 0.667E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 0.18562E-11 870 0.180E-09
140 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.29804E-11 870 0.172E-09 0.671E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.30694E-11 870 0.191E-09
141 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 -0.10797E-13 870 0.179E-09 0.660E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 0.19188E-11 870 0.180E-09
142 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 -0.22011E-11 870 0.207E-09 0.725E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.17762E-11 870 0.181E-09
143 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 0.22407E-11 870 0.201E-09 0.660E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.70518E-11 870 0.174E-09
144 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.97186E-12 870 0.151E-09 0.644E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 0.48680E-11 870 0.204E-09
145 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 0.22197E-11 870 0.190E-09 0.673E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 -0.46961E-11 870 0.184E-09
146 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 0.16846E-11 870 0.191E-09 0.671E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 -0.24081E-11 870 0.198E-09
147 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.21716E-11 870 0.173E-09 0.584E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 0.19279E-11 870 0.212E-09
148 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.10263E-11 870 0.208E-09 0.661E-10
DAV: 2 -0.242882800047E+04 -0.29104E-09 -0.19831E-11 870 0.197E-09
149 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 -0.21176E-11 870 0.204E-09 0.695E-10
DAV: 2 -0.242882800047E+04 -0.29104E-09 -0.20589E-11 870 0.211E-09
150 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.13097E-09 0.89347E-12 870 0.187E-09 0.615E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.24905E-11 870 0.182E-09
151 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 0.13738E-11 870 0.176E-09 0.653E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.29444E-11 870 0.189E-09
152 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.13097E-09 0.74632E-12 870 0.192E-09 0.668E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.23595E-11 870 0.188E-09
153 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.13097E-09 -0.10998E-11 870 0.210E-09 0.723E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.80661E-11 870 0.208E-09
154 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.58648E-12 870 0.192E-09 0.615E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.27574E-11 870 0.179E-09
155 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 -0.80310E-12 870 0.183E-09 0.635E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.33074E-11 870 0.202E-09
156 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 -0.29360E-12 870 0.177E-09 0.589E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.36888E-11 870 0.196E-09
157 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.81950E-13 870 0.210E-09 0.712E-10
DAV: 2 -0.242882800047E+04 0.23283E-09 0.26015E-11 870 0.189E-09
158 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 -0.27615E-12 870 0.181E-09 0.674E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.29882E-11 870 0.200E-09
159 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.12860E-13 870 0.202E-09 0.641E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.16036E-11 870 0.224E-09
160 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.20373E-09 0.82007E-12 870 0.206E-09 0.640E-10
DAV: 2 -0.242882800047E+04 -0.10186E-09 -0.26785E-11 870 0.189E-09
161 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.26193E-09 0.58845E-12 870 0.222E-09 0.746E-10
DAV: 2 -0.242882800047E+04 0.26193E-09 0.16314E-11 870 0.212E-09
162 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.27087E-12 870 0.184E-09 0.623E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 0.12145E-11 870 0.191E-09
163 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.10339E-11 870 0.177E-09 0.687E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.10199E-11 870 0.197E-09
164 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 -0.87214E-12 870 0.200E-09 0.692E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.13832E-11 870 0.186E-09
165 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.17462E-09 0.14688E-11 870 0.193E-09 0.696E-10
DAV: 2 -0.242882800047E+04 0.23283E-09 -0.36783E-11 870 0.224E-09
166 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.18917E-09 0.79397E-12 870 0.174E-09 0.650E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.11040E-11 870 0.189E-09
167 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.32097E-11 870 0.225E-09 0.685E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 -0.96999E-12 870 0.181E-09
168 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 0.15152E-11 870 0.174E-09 0.691E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 0.50500E-11 870 0.195E-09
169 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.97408E-12 870 0.192E-09 0.667E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.90242E-12 870 0.213E-09
170 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.16867E-11 870 0.166E-09 0.682E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.44563E-11 870 0.176E-09
171 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.26477E-11 870 0.200E-09 0.743E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.10234E-11 870 0.205E-09
172 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.36689E-11 870 0.198E-09 0.706E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.19250E-12 870 0.195E-09
173 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 -0.17357E-11 870 0.193E-09 0.685E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.24998E-11 870 0.183E-09
174 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.26193E-09 0.54594E-12 870 0.199E-09 0.719E-10
DAV: 2 -0.242882800047E+04 0.18917E-09 0.19469E-11 870 0.180E-09
175 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-09 -0.40023E-12 870 0.188E-09 0.688E-10
DAV: 2 -0.242882800047E+04 -0.18917E-09 -0.81665E-11 870 0.194E-09
176 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.12583E-11 870 0.186E-09 0.661E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.54339E-11 870 0.184E-09
177 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.12059E-11 870 0.175E-09 0.653E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 -0.99805E-12 870 0.184E-09
178 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.19826E-11 870 0.209E-09 0.730E-10
DAV: 2 -0.242882800047E+04 -0.10186E-09 0.34945E-11 870 0.185E-09
179 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.10186E-09 -0.69541E-12 870 0.189E-09 0.692E-10
DAV: 2 -0.242882800047E+04 -0.10186E-09 0.25846E-11 870 0.181E-09
180 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.15318E-11 870 0.185E-09 0.658E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.28091E-12 870 0.219E-09
181 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.16541E-12 870 0.201E-09 0.609E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.21393E-11 870 0.169E-09
182 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.61963E-12 870 0.212E-09 0.696E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.11060E-11 870 0.206E-09
183 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.12873E-11 870 0.193E-09 0.689E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 0.31169E-11 870 0.173E-09
184 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 0.13670E-11 870 0.214E-09 0.695E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.27837E-11 870 0.197E-09
185 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.11739E-11 870 0.189E-09 0.651E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 0.67921E-11 870 0.182E-09
186 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.21442E-11 870 0.186E-09 0.672E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 -0.37170E-11 870 0.180E-09
187 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 -0.12315E-11 870 0.190E-09 0.688E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 0.20146E-11 870 0.195E-09
188 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.22937E-11 870 0.191E-09 0.692E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.15607E-11 870 0.183E-09
189 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.15099E-11 870 0.188E-09 0.662E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.49441E-12 870 0.197E-09
190 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.20746E-11 870 0.171E-09 0.599E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.48074E-11 870 0.171E-09
191 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 0.12874E-11 870 0.207E-09 0.701E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 0.55100E-11 870 0.194E-09
192 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.10186E-09 -0.71446E-12 870 0.192E-09 0.627E-10
DAV: 2 -0.242882800047E+04 0.23283E-09 0.16169E-11 864 0.193E-09
193 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.26193E-09 -0.20583E-11 852 0.182E-09 0.643E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.38901E-11 852 0.204E-09
194 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.13263E-11 852 0.201E-09 0.721E-10
DAV: 2 -0.242882800047E+04 -0.72760E-10 0.45914E-11 852 0.193E-09
195 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 -0.15920E-11 852 0.178E-09 0.618E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.56802E-12 852 0.186E-09
196 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.17462E-09 0.10019E-11 852 0.196E-09 0.661E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.50268E-12 852 0.179E-09
197 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 -0.84437E-12 852 0.225E-09 0.718E-10
DAV: 2 -0.242882800047E+04 0.23283E-09 -0.58764E-13 852 0.182E-09
198 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 -0.36012E-12 852 0.173E-09 0.649E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.79853E-12 852 0.173E-09
199 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.15521E-11 852 0.179E-09 0.677E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.34129E-11 852 0.206E-09
200 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.19559E-11 852 0.210E-09 0.663E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.18056E-11 852 0.180E-09
201 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.23385E-12 852 0.170E-09 0.667E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 0.24625E-11 852 0.189E-09
202 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.16007E-09 0.15736E-12 852 0.210E-09 0.755E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.18243E-11 852 0.221E-09
203 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 -0.32874E-12 852 0.166E-09 0.641E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.24454E-11 852 0.168E-09
204 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.24817E-11 852 0.180E-09 0.599E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 0.48585E-11 852 0.197E-09
205 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-09 0.77524E-12 852 0.223E-09 0.673E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.11582E-11 852 0.181E-09
206 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 -0.80602E-12 852 0.172E-09 0.698E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.52131E-11 852 0.194E-09
207 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 -0.58301E-12 852 0.190E-09 0.700E-10
DAV: 2 -0.242882800047E+04 -0.10186E-09 0.48648E-12 852 0.194E-09
208 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.98133E-12 852 0.177E-09 0.612E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.64426E-11 852 0.173E-09
209 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 -0.31769E-11 852 0.170E-09 0.640E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.39359E-11 852 0.185E-09
210 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.21894E-12 852 0.199E-09 0.661E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 0.63329E-12 852 0.207E-09
211 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-09 0.44609E-12 852 0.176E-09 0.644E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.53765E-11 852 0.194E-09
212 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.10249E-11 852 0.207E-09 0.692E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.89697E-12 852 0.178E-09
213 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 -0.46151E-12 852 0.199E-09 0.667E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.10255E-10 852 0.193E-09
214 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 -0.13854E-11 852 0.211E-09 0.693E-10
DAV: 2 -0.242882800047E+04 -0.21828E-09 -0.84482E-12 852 0.190E-09
215 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-09 -0.69896E-12 852 0.161E-09 0.640E-10
DAV: 2 -0.242882800047E+04 0.17462E-09 0.50786E-11 852 0.184E-09
216 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 0.21868E-11 852 0.223E-09 0.767E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.17857E-11 852 0.244E-09
217 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.16007E-09 0.16476E-11 852 0.243E-09 0.718E-10
DAV: 2 -0.242882800047E+04 -0.16007E-09 -0.74535E-11 852 0.207E-09
218 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.23283E-09 0.92033E-12 852 0.201E-09 0.662E-10
DAV: 2 -0.242882800047E+04 0.23283E-09 -0.48256E-11 852 0.194E-09
219 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 0.18171E-11 852 0.211E-09 0.652E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.78684E-13 852 0.203E-09
220 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.99309E-12 852 0.197E-09 0.646E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 0.30949E-11 852 0.184E-09
221 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.16446E-11 852 0.208E-09 0.691E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.65436E-12 852 0.186E-09
222 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.19892E-12 852 0.214E-09 0.721E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.18708E-12 852 0.218E-09
223 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.65830E-13 852 0.227E-09 0.770E-10
DAV: 2 -0.242882800047E+04 -0.32014E-09 0.40808E-11 852 0.183E-09
224 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 0.68323E-12 852 0.192E-09 0.716E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 -0.61289E-12 852 0.211E-09
225 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.18185E-11 852 0.193E-09 0.699E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.30836E-11 852 0.182E-09
226 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.86778E-12 852 0.187E-09 0.678E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.48840E-11 852 0.192E-09
227 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.12344E-11 852 0.205E-09 0.712E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.56232E-11 852 0.203E-09
228 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.18107E-11 852 0.199E-09 0.725E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.52395E-12 852 0.197E-09
229 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.74887E-12 852 0.234E-09 0.717E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.62519E-12 852 0.169E-09
230 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 0.73504E-12 852 0.201E-09 0.728E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.84675E-12 852 0.214E-09
231 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.17462E-09 0.18812E-11 852 0.192E-09 0.728E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.32727E-11 852 0.214E-09
232 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.12246E-11 852 0.190E-09 0.683E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.42699E-11 852 0.185E-09
233 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.19194E-11 852 0.193E-09 0.758E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.17846E-11 852 0.181E-09
234 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.50553E-13 852 0.203E-09 0.687E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.35671E-11 852 0.204E-09
235 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.40056E-13 852 0.211E-09 0.671E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 0.66051E-11 852 0.195E-09
236 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.11561E-11 852 0.215E-09 0.747E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.99491E-12 852 0.204E-09
237 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.25094E-11 852 0.197E-09 0.683E-10
DAV: 2 -0.242882800047E+04 0.17462E-09 0.62148E-11 852 0.193E-09
238 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 0.96832E-12 852 0.188E-09 0.665E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.69574E-12 852 0.168E-09
239 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.14357E-11 852 0.169E-09 0.622E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.63353E-11 852 0.193E-09
240 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 -0.19701E-11 852 0.212E-09 0.645E-10
DAV: 2 -0.242882800047E+04 0.20373E-09 0.80687E-11 852 0.157E-09
241 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 -0.20149E-11 852 0.175E-09 0.670E-10
DAV: 2 -0.242882800047E+04 -0.10186E-09 -0.16540E-11 852 0.200E-09
242 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 -0.18775E-11 852 0.190E-09 0.626E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 0.37747E-11 852 0.185E-09
243 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.18917E-09 -0.93488E-12 852 0.207E-09 0.679E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.35591E-11 852 0.200E-09
244 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.32762E-12 852 0.176E-09 0.626E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.52619E-11 852 0.212E-09
245 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.18923E-11 852 0.223E-09 0.689E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.34036E-12 852 0.219E-09
246 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.19466E-11 852 0.213E-09 0.670E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 0.43522E-11 852 0.195E-09
247 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 -0.15139E-11 852 0.186E-09 0.619E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.36388E-11 852 0.199E-09
248 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.17351E-12 852 0.191E-09 0.727E-10
DAV: 2 -0.242882800047E+04 -0.17462E-09 0.34769E-11 852 0.217E-09
249 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.31485E-12 852 0.204E-09 0.659E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.62458E-11 852 0.191E-09
250 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.18866E-11 852 0.198E-09 0.674E-10
DAV: 2 -0.242882800047E+04 0.17462E-09 0.14693E-11 852 0.198E-09
251 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.14109E-11 852 0.199E-09 0.693E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.13134E-11 852 0.220E-09
252 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.23938E-12 852 0.190E-09 0.727E-10
DAV: 2 -0.242882800047E+04 -0.23283E-09 -0.59503E-11 852 0.186E-09
253 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.13097E-09 -0.84838E-12 852 0.200E-09 0.702E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.86288E-11 852 0.207E-09
254 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.45316E-12 852 0.235E-09 0.748E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 -0.58670E-13 852 0.208E-09
255 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.70540E-12 852 0.193E-09 0.730E-10
DAV: 2 -0.242882800047E+04 0.21828E-09 -0.35795E-11 852 0.203E-09
256 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.30559E-09 0.17618E-11 852 0.209E-09 0.717E-10
DAV: 2 -0.242882800047E+04 -0.23283E-09 -0.26991E-11 852 0.222E-09
257 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.24738E-09 0.30066E-12 852 0.200E-09 0.729E-10
DAV: 2 -0.242882800047E+04 0.13097E-09 -0.16750E-12 852 0.216E-09
258 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.19858E-11 852 0.210E-09 0.688E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.35155E-11 852 0.188E-09
259 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 0.70395E-12 852 0.194E-09 0.709E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.15836E-11 852 0.223E-09
260 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.26763E-13 852 0.213E-09 0.669E-10
DAV: 2 -0.242882800047E+04 -0.10186E-09 0.10266E-12 852 0.191E-09
261 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 0.39312E-12 852 0.198E-09 0.669E-10
DAV: 2 -0.242882800047E+04 -0.72760E-10 -0.68946E-12 852 0.212E-09
262 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 0.94290E-12 852 0.205E-09 0.680E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.13518E-11 852 0.204E-09
263 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.54935E-13 852 0.194E-09 0.694E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 0.46134E-12 852 0.177E-09
264 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.27729E-11 852 0.183E-09 0.687E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 0.19235E-11 852 0.197E-09
265 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.27649E-09 0.23705E-11 852 0.185E-09 0.678E-10
DAV: 2 -0.242882800047E+04 0.16007E-09 0.23751E-11 852 0.193E-09
266 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 0.22362E-11 852 0.211E-09 0.716E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.36288E-11 852 0.205E-09
267 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.69077E-12 852 0.190E-09 0.630E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.39840E-12 852 0.179E-09
268 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.81667E-12 852 0.188E-09 0.662E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.17149E-11 852 0.188E-09
269 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 -0.22761E-12 852 0.205E-09 0.757E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.59092E-11 852 0.182E-09
270 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.81964E-12 852 0.176E-09 0.685E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.56650E-11 852 0.207E-09
271 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.20373E-09 -0.74358E-12 852 0.209E-09 0.644E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.27726E-11 852 0.159E-09
272 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.23283E-09 0.20514E-13 852 0.197E-09 0.698E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.64867E-12 852 0.211E-09
273 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.91080E-12 852 0.187E-09 0.748E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 0.28776E-11 852 0.202E-09
274 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.11975E-11 852 0.197E-09 0.645E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.22830E-11 852 0.202E-09
275 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.35535E-12 852 0.181E-09 0.660E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.39643E-11 852 0.182E-09
276 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 -0.16235E-11 852 0.167E-09 0.653E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.93367E-11 852 0.184E-09
277 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 0.12825E-11 852 0.206E-09 0.694E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.43528E-12 852 0.192E-09
278 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.13624E-12 852 0.197E-09 0.624E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.58853E-11 852 0.201E-09
279 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.10186E-09 0.10233E-11 852 0.208E-09 0.652E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.26645E-12 852 0.184E-09
280 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 -0.28527E-13 852 0.170E-09 0.682E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 0.59413E-11 852 0.189E-09
281 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.15623E-11 852 0.193E-09 0.731E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.29946E-11 852 0.194E-09
282 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 -0.18116E-11 852 0.182E-09 0.601E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.46417E-11 852 0.172E-09
283 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.10744E-11 852 0.175E-09 0.673E-10
DAV: 2 -0.242882800047E+04 -0.72760E-10 -0.50117E-11 852 0.189E-09
284 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 0.13165E-11 852 0.161E-09 0.625E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.67718E-11 852 0.182E-09
285 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.29532E-11 852 0.179E-09 0.617E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.56081E-11 852 0.212E-09
286 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.72070E-12 852 0.188E-09 0.653E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.31978E-11 852 0.194E-09
287 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.12507E-11 852 0.181E-09 0.649E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.18956E-11 852 0.204E-09
288 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 0.78247E-12 852 0.193E-09 0.647E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.65351E-12 852 0.202E-09
289 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.13153E-11 852 0.184E-09 0.648E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 0.26310E-11 852 0.180E-09
290 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.14707E-11 852 0.192E-09 0.652E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.47484E-11 852 0.179E-09
291 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 -0.12435E-11 852 0.184E-09 0.649E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.28853E-12 852 0.182E-09
292 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.11705E-11 852 0.195E-09 0.719E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 0.39918E-11 852 0.231E-09
293 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.69650E-12 852 0.182E-09 0.701E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.34593E-11 852 0.194E-09
294 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 0.17166E-11 852 0.198E-09 0.606E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.37330E-11 852 0.207E-09
295 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.18038E-11 852 0.207E-09 0.673E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 -0.89149E-11 852 0.208E-09
296 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 -0.13615E-11 852 0.215E-09 0.716E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.11784E-11 852 0.190E-09
297 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.21828E-09 -0.44783E-12 852 0.183E-09 0.694E-10
DAV: 2 -0.242882800047E+04 0.13097E-09 -0.19941E-11 852 0.183E-09
298 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.21828E-09 -0.18709E-11 852 0.169E-09 0.625E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 0.51751E-12 852 0.196E-09
299 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.11447E-11 852 0.212E-09 0.649E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.20160E-11 852 0.198E-09
300 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.18093E-12 852 0.215E-09 0.689E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.54327E-12 852 0.213E-09
301 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.17462E-09 0.31113E-11 852 0.182E-09 0.618E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.47003E-11 852 0.196E-09
302 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 0.30757E-12 852 0.193E-09 0.713E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.10123E-10 852 0.215E-09
303 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.17462E-09 0.22282E-12 852 0.183E-09 0.673E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.39285E-11 852 0.175E-09
304 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.15366E-11 852 0.202E-09 0.707E-10
DAV: 2 -0.242882800047E+04 0.13097E-09 -0.13081E-11 852 0.205E-09
305 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 0.15685E-11 852 0.200E-09 0.720E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.21242E-11 852 0.166E-09
306 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.17752E-11 852 0.173E-09 0.636E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.62051E-11 852 0.185E-09
307 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 -0.10011E-11 852 0.193E-09 0.644E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.14252E-11 852 0.216E-09
308 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.13097E-09 -0.12728E-11 852 0.222E-09 0.666E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.15275E-11 852 0.218E-09
309 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.12493E-11 852 0.219E-09 0.698E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.58539E-12 852 0.198E-09
310 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.80792E-12 852 0.216E-09 0.761E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.14761E-11 852 0.202E-09
311 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.31708E-11 852 0.181E-09 0.599E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.39687E-11 852 0.170E-09
312 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 -0.70113E-12 852 0.203E-09 0.790E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 -0.47463E-11 852 0.212E-09
313 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.10377E-12 852 0.233E-09 0.782E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.48208E-11 852 0.218E-09
314 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 -0.13740E-11 852 0.185E-09 0.644E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.55251E-11 852 0.194E-09
315 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.30077E-12 852 0.191E-09 0.610E-10
DAV: 2 -0.242882800047E+04 -0.26193E-09 0.21256E-12 852 0.202E-09
316 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.17462E-09 -0.91216E-12 852 0.215E-09 0.679E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 -0.32978E-11 852 0.201E-09
317 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 -0.10076E-11 852 0.197E-09 0.675E-10
DAV: 2 -0.242882800047E+04 0.30559E-09 -0.89333E-11 852 0.186E-09
318 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.31697E-11 852 0.205E-09 0.665E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 -0.51517E-11 852 0.197E-09
319 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.24488E-11 852 0.179E-09 0.602E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.18531E-11 852 0.165E-09
320 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 -0.73832E-12 852 0.205E-09 0.695E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 -0.57191E-12 852 0.211E-09
321 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.84898E-12 852 0.188E-09 0.636E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.16108E-11 852 0.184E-09
322 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.10186E-09 -0.82161E-12 852 0.160E-09 0.615E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.59411E-11 852 0.215E-09
323 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.16007E-09 0.41476E-11 852 0.184E-09 0.616E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.25107E-11 852 0.178E-09
324 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.12388E-11 852 0.197E-09 0.711E-10
DAV: 2 -0.242882800047E+04 0.17462E-09 -0.52674E-11 852 0.178E-09
325 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 0.45784E-13 852 0.188E-09 0.646E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.39186E-12 852 0.174E-09
326 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.20759E-11 852 0.172E-09 0.637E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.88809E-11 852 0.205E-09
327 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.18904E-11 852 0.196E-09 0.729E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.33856E-11 852 0.216E-09
328 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.22255E-11 852 0.187E-09 0.662E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.22256E-11 852 0.201E-09
329 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.16171E-11 852 0.201E-09 0.728E-10
DAV: 2 -0.242882800047E+04 -0.10186E-09 -0.25841E-11 852 0.197E-09
330 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 -0.11832E-11 852 0.185E-09 0.719E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.79053E-11 852 0.198E-09
331 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 -0.17023E-12 852 0.186E-09 0.649E-10
DAV: 2 -0.242882800047E+04 -0.72760E-10 0.70517E-12 852 0.182E-09
332 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 -0.95713E-13 852 0.223E-09 0.728E-10
DAV: 2 -0.242882800047E+04 0.29104E-09 -0.37180E-11 852 0.188E-09
333 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.65473E-12 852 0.199E-09 0.644E-10
DAV: 2 -0.242882800047E+04 0.17462E-09 -0.11114E-11 852 0.177E-09
334 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.23888E-12 852 0.167E-09 0.668E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.19539E-11 852 0.186E-09
335 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.20373E-09 0.21706E-11 852 0.186E-09 0.717E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.67996E-12 852 0.218E-09
336 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.15275E-11 852 0.213E-09 0.707E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.28792E-11 852 0.193E-09
337 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.43824E-12 852 0.203E-09 0.672E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.76281E-11 852 0.195E-09
338 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 -0.54695E-12 852 0.215E-09 0.711E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.40061E-11 852 0.210E-09
339 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.56663E-12 852 0.202E-09 0.662E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.13971E-11 852 0.179E-09
340 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.31601E-12 852 0.173E-09 0.686E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.30249E-13 852 0.197E-09
341 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 0.34216E-12 852 0.175E-09 0.686E-10
DAV: 2 -0.242882800047E+04 -0.23283E-09 0.20035E-11 852 0.208E-09
342 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.21828E-09 0.34862E-12 852 0.184E-09 0.640E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.10042E-10 852 0.179E-09
343 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.20123E-11 852 0.168E-09 0.639E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 -0.85041E-11 852 0.185E-09
344 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 -0.10794E-11 852 0.199E-09 0.669E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.20077E-11 852 0.207E-09
345 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 0.16187E-11 852 0.223E-09 0.713E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.59175E-12 852 0.166E-09
346 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.19707E-12 852 0.163E-09 0.629E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 0.49845E-12 852 0.194E-09
347 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.67164E-13 852 0.183E-09 0.667E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.40274E-11 852 0.235E-09
348 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.26463E-12 852 0.237E-09 0.711E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.26201E-11 852 0.212E-09
349 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 -0.92784E-12 852 0.205E-09 0.648E-10
DAV: 2 -0.242882800047E+04 0.20373E-09 -0.99288E-12 852 0.191E-09
350 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.28060E-12 852 0.205E-09 0.681E-10
DAV: 2 -0.242882800047E+04 0.30559E-09 -0.38145E-11 852 0.198E-09
351 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 0.13997E-11 852 0.205E-09 0.655E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.51241E-11 852 0.184E-09
352 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.11256E-11 852 0.192E-09 0.710E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.45826E-11 852 0.187E-09
353 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.10657E-11 852 0.189E-09 0.642E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.10196E-11 852 0.181E-09
354 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 0.30930E-11 852 0.184E-09 0.676E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.75639E-12 852 0.193E-09
355 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 -0.67915E-13 852 0.193E-09 0.748E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 0.10493E-11 852 0.218E-09
356 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.86902E-12 852 0.204E-09 0.708E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.46985E-11 852 0.184E-09
357 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.20157E-12 852 0.218E-09 0.786E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 -0.33901E-11 852 0.247E-09
358 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 0.55897E-12 852 0.214E-09 0.703E-10
DAV: 2 -0.242882800047E+04 0.16007E-09 -0.51501E-11 852 0.181E-09
359 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 0.12220E-11 852 0.196E-09 0.668E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.71352E-11 852 0.193E-09
360 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.94319E-12 852 0.204E-09 0.712E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.36275E-11 852 0.201E-09
361 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 0.61503E-12 852 0.187E-09 0.702E-10
DAV: 2 -0.242882800047E+04 0.16007E-09 -0.29024E-12 852 0.191E-09
362 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 -0.54328E-13 852 0.178E-09 0.726E-10
DAV: 2 -0.242882800047E+04 -0.72760E-10 -0.65759E-11 852 0.197E-09
363 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.41951E-12 852 0.194E-09 0.726E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 -0.93033E-12 852 0.210E-09
364 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.21828E-09 -0.20517E-11 852 0.212E-09 0.749E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.12694E-11 852 0.199E-09
365 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 0.58567E-13 852 0.193E-09 0.707E-10
DAV: 2 -0.242882800047E+04 0.18917E-09 -0.62954E-11 852 0.170E-09
366 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 0.84360E-12 852 0.168E-09 0.644E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 0.18034E-11 852 0.187E-09
367 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.11359E-11 852 0.193E-09 0.668E-10
DAV: 2 -0.242882800047E+04 -0.23283E-09 -0.74182E-12 852 0.171E-09
368 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.78433E-12 852 0.164E-09 0.644E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.40383E-11 852 0.176E-09
369 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.23834E-11 852 0.196E-09 0.710E-10
DAV: 2 -0.242882800047E+04 -0.17462E-09 -0.33247E-11 852 0.191E-09
370 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.13627E-11 852 0.185E-09 0.611E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 -0.39015E-11 852 0.205E-09
371 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.89166E-12 852 0.225E-09 0.695E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.71360E-11 852 0.178E-09
372 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.31217E-11 852 0.206E-09 0.639E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.28715E-11 852 0.197E-09
373 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 0.50006E-12 852 0.181E-09 0.614E-10
DAV: 2 -0.242882800047E+04 -0.18917E-09 0.14170E-11 852 0.186E-09
374 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.21828E-09 -0.50096E-12 852 0.214E-09 0.682E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.63105E-11 852 0.168E-09
375 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.74987E-12 852 0.191E-09 0.661E-10
DAV: 2 -0.242882800047E+04 0.23283E-09 0.45973E-11 852 0.177E-09
376 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.26193E-09 0.19034E-12 852 0.199E-09 0.699E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.62873E-13 852 0.207E-09
377 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-09 -0.10461E-11 852 0.167E-09 0.612E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.28539E-11 852 0.184E-09
378 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 -0.13843E-11 852 0.201E-09 0.666E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 -0.27789E-11 852 0.203E-09
379 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.20845E-11 852 0.210E-09 0.644E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.28024E-11 852 0.206E-09
380 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.48381E-12 852 0.193E-09 0.712E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.49407E-12 852 0.215E-09
381 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.13097E-09 0.21056E-11 852 0.186E-09 0.650E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.61634E-11 852 0.172E-09
382 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 -0.32001E-11 852 0.173E-09 0.715E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 0.45260E-12 852 0.178E-09
383 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.20373E-09 -0.92055E-13 852 0.204E-09 0.681E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.68460E-12 852 0.202E-09
384 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.48518E-12 852 0.205E-09 0.617E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.33748E-11 852 0.176E-09
385 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.20373E-09 -0.10043E-11 852 0.194E-09 0.701E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.26799E-11 852 0.184E-09
386 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.13416E-11 852 0.177E-09 0.679E-10
DAV: 2 -0.242882800047E+04 0.20373E-09 -0.22115E-11 852 0.208E-09
387 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.20373E-09 0.12153E-11 852 0.217E-09 0.683E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.40224E-11 852 0.195E-09
388 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.87337E-12 852 0.197E-09 0.676E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.50111E-11 852 0.183E-09
389 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 0.80476E-12 852 0.204E-09 0.656E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.67265E-12 852 0.199E-09
390 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.18917E-09 0.13747E-11 852 0.185E-09 0.637E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 0.61590E-13 852 0.186E-09
391 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.96099E-12 852 0.178E-09 0.602E-10
DAV: 2 -0.242882800047E+04 0.13097E-09 -0.23791E-11 852 0.194E-09
392 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 -0.19331E-11 852 0.187E-09 0.733E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.32777E-11 852 0.195E-09
393 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.44305E-12 852 0.211E-09 0.730E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.47190E-11 852 0.212E-09
394 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.61159E-12 852 0.211E-09 0.700E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 0.39597E-11 852 0.209E-09
395 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.58359E-12 852 0.207E-09 0.624E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.13003E-11 852 0.188E-09
396 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 0.34589E-11 852 0.187E-09 0.638E-10
DAV: 2 -0.242882800047E+04 -0.10186E-09 0.24262E-11 852 0.215E-09
397 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.21828E-09 0.73261E-12 852 0.205E-09 0.693E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 0.79380E-11 852 0.185E-09
398 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.18917E-09 0.41340E-11 852 0.188E-09 0.739E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 0.14576E-11 852 0.208E-09
399 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.13097E-09 -0.15356E-11 852 0.210E-09 0.717E-10
DAV: 2 -0.242882800047E+04 0.18917E-09 0.39900E-11 852 0.218E-09
400 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.25940E-11 852 0.180E-09 0.686E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.11869E-11 852 0.186E-09
401 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.18917E-09 0.92959E-12 852 0.194E-09 0.669E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 0.99055E-12 852 0.199E-09
402 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.21828E-09 0.31408E-11 852 0.173E-09 0.615E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.10677E-11 852 0.173E-09
403 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.43959E-12 852 0.184E-09 0.619E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.30529E-11 852 0.207E-09
404 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 -0.31528E-12 852 0.181E-09 0.620E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.43867E-12 852 0.157E-09
405 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.21660E-11 852 0.184E-09 0.656E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.88513E-12 852 0.189E-09
406 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 -0.38279E-12 852 0.185E-09 0.643E-10
DAV: 2 -0.242882800047E+04 -0.16007E-09 0.26909E-11 852 0.199E-09
407 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.18917E-09 -0.26097E-12 852 0.207E-09 0.703E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.61468E-11 852 0.188E-09
408 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.23283E-09 0.12244E-11 852 0.200E-09 0.758E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.11152E-11 852 0.210E-09
409 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.17673E-11 852 0.206E-09 0.683E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.49925E-11 852 0.184E-09
410 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.30650E-12 852 0.190E-09 0.671E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 0.33139E-11 852 0.192E-09
411 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 0.10266E-11 852 0.195E-09 0.697E-10
DAV: 2 -0.242882800047E+04 -0.18917E-09 0.23242E-11 852 0.204E-09
412 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 -0.24681E-11 852 0.197E-09 0.672E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.53278E-12 852 0.194E-09
413 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.34483E-11 852 0.203E-09 0.720E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.28487E-11 852 0.209E-09
414 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.82009E-12 852 0.211E-09 0.670E-10
DAV: 2 -0.242882800047E+04 -0.72760E-10 -0.31063E-12 852 0.180E-09
415 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 -0.52868E-12 852 0.191E-09 0.648E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.81937E-12 852 0.209E-09
416 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.10601E-11 852 0.215E-09 0.675E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.14277E-11 852 0.203E-09
417 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 -0.68456E-12 852 0.176E-09 0.655E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.42677E-11 852 0.198E-09
418 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.25802E-11 852 0.172E-09 0.636E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 0.88840E-11 852 0.160E-09
419 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 -0.75854E-12 852 0.186E-09 0.691E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 0.68847E-14 852 0.206E-09
420 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.34542E-11 852 0.183E-09 0.651E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 -0.82565E-11 852 0.193E-09
421 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 -0.13554E-11 852 0.202E-09 0.604E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.34644E-11 852 0.202E-09
422 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.11033E-11 852 0.190E-09 0.669E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.34419E-11 852 0.197E-09
423 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.30816E-11 852 0.206E-09 0.686E-10
DAV: 2 -0.242882800047E+04 0.18917E-09 0.31567E-12 852 0.198E-09
424 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 0.49636E-12 852 0.208E-09 0.706E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.62217E-12 852 0.182E-09
425 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.10299E-12 852 0.191E-09 0.724E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.82741E-11 852 0.176E-09
426 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.16007E-09 0.38217E-12 852 0.192E-09 0.610E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.26959E-13 852 0.192E-09
427 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.13097E-09 0.13305E-11 852 0.215E-09 0.693E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.40240E-11 852 0.213E-09
428 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.26399E-11 852 0.182E-09 0.696E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.41053E-11 852 0.191E-09
429 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 0.19708E-11 852 0.187E-09 0.633E-10
DAV: 2 -0.242882800047E+04 0.20373E-09 0.38867E-11 852 0.169E-09
430 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 -0.14542E-11 852 0.203E-09 0.754E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 0.12010E-11 852 0.179E-09
431 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.62740E-12 852 0.202E-09 0.748E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.92595E-13 852 0.216E-09
432 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.54226E-12 852 0.197E-09 0.668E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 -0.23158E-12 852 0.199E-09
433 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 -0.20978E-11 852 0.193E-09 0.678E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.24549E-11 852 0.229E-09
434 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.27649E-09 0.15666E-11 852 0.186E-09 0.693E-10
DAV: 2 -0.242882800047E+04 -0.18917E-09 0.49247E-11 852 0.187E-09
435 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.21828E-09 -0.51008E-12 852 0.204E-09 0.656E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.40143E-11 852 0.195E-09
436 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.10303E-11 852 0.210E-09 0.725E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.30150E-11 852 0.207E-09
437 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 -0.27403E-12 852 0.190E-09 0.667E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.41627E-12 852 0.199E-09
438 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.12347E-12 852 0.193E-09 0.603E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 0.46967E-12 852 0.211E-09
439 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.52271E-12 852 0.195E-09 0.672E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.71962E-11 852 0.177E-09
440 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.79177E-12 852 0.185E-09 0.597E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.49315E-11 852 0.214E-09
441 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.28700E-13 852 0.222E-09 0.708E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.66468E-11 852 0.209E-09
442 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 -0.97994E-12 852 0.219E-09 0.734E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 0.59714E-11 852 0.213E-09
443 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.20373E-09 0.67052E-12 852 0.204E-09 0.669E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.18794E-11 852 0.178E-09
444 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 -0.18842E-11 852 0.214E-09 0.699E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 0.40140E-12 852 0.193E-09
445 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 0.19960E-11 852 0.178E-09 0.721E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 0.39689E-11 852 0.202E-09
446 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.18321E-11 852 0.187E-09 0.706E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.10623E-10 852 0.208E-09
447 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.16002E-11 852 0.201E-09 0.719E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.46015E-12 852 0.193E-09
448 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 -0.75886E-13 852 0.213E-09 0.767E-10
DAV: 2 -0.242882800047E+04 -0.18917E-09 -0.11930E-11 852 0.209E-09
449 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.68169E-12 852 0.206E-09 0.722E-10
DAV: 2 -0.242882800047E+04 0.23283E-09 -0.32850E-11 852 0.209E-09
450 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.14343E-11 852 0.211E-09 0.783E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.64365E-12 852 0.218E-09
451 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.18917E-09 -0.60666E-12 852 0.219E-09 0.793E-10
DAV: 2 -0.242882800047E+04 -0.24738E-09 0.10983E-11 852 0.227E-09
452 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.21828E-09 -0.98633E-12 852 0.174E-09 0.677E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 -0.23687E-11 852 0.175E-09
453 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.95917E-13 852 0.165E-09 0.695E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.59694E-11 852 0.186E-09
454 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.10300E-11 852 0.187E-09 0.673E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.19386E-11 852 0.174E-09
455 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 -0.87367E-12 852 0.183E-09 0.643E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.13916E-11 852 0.191E-09
456 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.32192E-12 852 0.214E-09 0.674E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.19490E-13 852 0.180E-09
457 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.98767E-12 852 0.189E-09 0.702E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.40621E-11 852 0.181E-09
458 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.15163E-11 852 0.203E-09 0.721E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.99272E-11 852 0.193E-09
459 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 -0.20459E-11 852 0.201E-09 0.647E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.43755E-11 852 0.213E-09
460 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.63583E-13 852 0.201E-09 0.642E-10
DAV: 2 -0.242882800047E+04 0.17462E-09 0.34922E-11 852 0.181E-09
461 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 0.42904E-12 852 0.178E-09 0.703E-10
DAV: 2 -0.242882800047E+04 -0.17462E-09 -0.27188E-11 852 0.189E-09
462 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.53875E-12 852 0.178E-09 0.662E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.65301E-11 852 0.195E-09
463 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.17017E-11 852 0.180E-09 0.660E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.20469E-11 852 0.184E-09
464 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.72411E-12 852 0.203E-09 0.709E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.36202E-11 852 0.170E-09
465 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.76389E-12 852 0.178E-09 0.746E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.21696E-11 852 0.177E-09
466 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.11531E-11 852 0.194E-09 0.713E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.40663E-11 852 0.190E-09
467 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.14322E-11 852 0.186E-09 0.653E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.32065E-11 852 0.187E-09
468 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.45100E-12 852 0.191E-09 0.662E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.45454E-11 852 0.202E-09
469 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 -0.16183E-11 852 0.163E-09 0.675E-10
DAV: 2 -0.242882800047E+04 -0.10186E-09 -0.54675E-11 852 0.182E-09
470 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 -0.13032E-11 852 0.183E-09 0.642E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.50109E-11 852 0.183E-09
471 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.24554E-12 852 0.187E-09 0.691E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.75807E-11 852 0.190E-09
472 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 -0.15866E-11 852 0.196E-09 0.661E-10
DAV: 2 -0.242882800047E+04 -0.26193E-09 0.23139E-11 852 0.187E-09
473 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-09 -0.57986E-12 852 0.193E-09 0.653E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.13654E-11 852 0.206E-09
474 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 0.93804E-12 852 0.170E-09 0.652E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 0.67644E-11 852 0.182E-09
475 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 -0.68986E-12 852 0.207E-09 0.711E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 -0.83165E-11 852 0.207E-09
476 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.17769E-11 852 0.164E-09 0.691E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.39231E-11 852 0.173E-09
477 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 -0.26682E-12 852 0.178E-09 0.625E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 0.47776E-11 852 0.194E-09
478 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.10020E-11 852 0.190E-09 0.586E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.74087E-11 852 0.155E-09
479 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.10909E-11 852 0.177E-09 0.696E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.22096E-11 852 0.193E-09
480 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.20809E-11 852 0.192E-09 0.719E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 -0.37094E-11 852 0.199E-09
481 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.68911E-12 852 0.216E-09 0.750E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.20851E-11 852 0.188E-09
482 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.12833E-11 852 0.192E-09 0.656E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.37553E-11 852 0.176E-09
483 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 -0.11955E-11 852 0.191E-09 0.644E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 -0.14660E-11 852 0.196E-09
484 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 0.80693E-12 852 0.189E-09 0.650E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.14732E-11 852 0.214E-09
485 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.11461E-11 852 0.193E-09 0.655E-10
DAV: 2 -0.242882800047E+04 0.18917E-09 -0.14408E-11 852 0.198E-09
486 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 0.34928E-12 852 0.168E-09 0.659E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.19990E-11 852 0.184E-09
487 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-09 0.13641E-11 852 0.189E-09 0.715E-10
DAV: 2 -0.242882800047E+04 0.23283E-09 0.39278E-11 852 0.194E-09
488 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 0.13490E-11 852 0.183E-09 0.654E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.49436E-11 852 0.194E-09
489 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.13759E-11 852 0.221E-09 0.718E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.53210E-11 852 0.196E-09
490 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.93760E-12 852 0.208E-09 0.668E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.27267E-13 852 0.196E-09
491 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.40615E-12 852 0.211E-09 0.698E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 0.22136E-11 852 0.161E-09
492 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 -0.68710E-12 852 0.170E-09 0.670E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.11834E-11 852 0.178E-09
493 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.30165E-13 852 0.220E-09 0.702E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 0.18125E-11 852 0.214E-09
494 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.10186E-09 -0.14049E-11 852 0.182E-09 0.672E-10
DAV: 2 -0.242882800047E+04 0.17462E-09 0.25212E-11 852 0.181E-09
495 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 -0.33657E-12 852 0.203E-09 0.689E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 -0.26451E-11 852 0.194E-09
496 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.75799E-12 852 0.213E-09 0.690E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.42514E-12 852 0.184E-09
497 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.69797E-12 852 0.192E-09 0.750E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.44616E-11 852 0.207E-09
498 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.30245E-12 852 0.201E-09 0.711E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.32751E-11 852 0.196E-09
499 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 -0.25165E-12 852 0.191E-09 0.645E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.23483E-11 852 0.186E-09
500 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.13407E-11 852 0.195E-09 0.681E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 -0.14696E-11 852 0.195E-09
501 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.91802E-12 852 0.192E-09 0.697E-10
DAV: 2 -0.242882800047E+04 0.20373E-09 -0.54243E-11 852 0.203E-09
502 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 -0.26591E-11 852 0.197E-09 0.698E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.11637E-11 852 0.206E-09
503 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.13097E-09 -0.19422E-12 852 0.200E-09 0.666E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.21428E-11 852 0.211E-09
504 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 0.27538E-11 852 0.217E-09 0.701E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.31245E-11 852 0.189E-09
505 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.14514E-11 852 0.190E-09 0.699E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.36175E-11 852 0.180E-09
506 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.21828E-09 0.19946E-11 852 0.183E-09 0.764E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 -0.45723E-11 852 0.197E-09
507 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.26193E-09 0.11712E-11 852 0.210E-09 0.756E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.14474E-11 852 0.195E-09
508 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.15242E-11 852 0.176E-09 0.668E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.34976E-11 852 0.187E-09
509 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.20373E-09 -0.11142E-12 852 0.182E-09 0.575E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 0.12072E-11 852 0.174E-09
510 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 -0.11692E-12 852 0.164E-09 0.638E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.63974E-11 852 0.182E-09
511 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.10946E-11 852 0.177E-09 0.654E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 0.20601E-11 852 0.184E-09
512 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 -0.57670E-13 852 0.179E-09 0.677E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.53239E-11 852 0.186E-09
513 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 -0.18293E-11 852 0.203E-09 0.692E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 -0.37395E-11 852 0.183E-09
514 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 -0.16090E-11 852 0.178E-09 0.699E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.77235E-11 852 0.204E-09
515 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.85248E-12 852 0.193E-09 0.721E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.28031E-12 852 0.184E-09
516 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 0.18733E-11 852 0.190E-09 0.731E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.12550E-11 852 0.193E-09
517 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-09 -0.16011E-11 852 0.193E-09 0.725E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 -0.20728E-12 852 0.210E-09
518 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 -0.63435E-12 852 0.189E-09 0.715E-10
DAV: 2 -0.242882800047E+04 0.16007E-09 -0.79404E-12 852 0.201E-09
519 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 -0.70996E-12 852 0.194E-09 0.732E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.12840E-11 852 0.223E-09
520 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.75114E-12 852 0.231E-09 0.769E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.14460E-11 852 0.206E-09
521 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.10965E-11 852 0.177E-09 0.645E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.13545E-11 852 0.183E-09
522 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 0.22572E-11 852 0.191E-09 0.728E-10
DAV: 2 -0.242882800047E+04 -0.20373E-09 -0.34022E-11 852 0.188E-09
523 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-09 0.36662E-12 852 0.201E-09 0.671E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.27549E-11 852 0.186E-09
524 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.13994E-11 852 0.190E-09 0.666E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.13459E-11 852 0.188E-09
525 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.95005E-12 852 0.187E-09 0.680E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.86729E-12 852 0.190E-09
526 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 -0.29178E-12 852 0.190E-09 0.671E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.34273E-11 852 0.188E-09
527 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.21828E-09 0.13656E-11 852 0.190E-09 0.720E-10
DAV: 2 -0.242882800047E+04 0.17462E-09 0.31520E-11 852 0.183E-09
528 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.30559E-09 -0.40529E-12 852 0.176E-09 0.680E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.20942E-11 852 0.204E-09
529 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 0.26228E-13 852 0.200E-09 0.644E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.15591E-10 852 0.173E-09
530 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.10983E-11 852 0.175E-09 0.599E-10
DAV: 2 -0.242882800047E+04 -0.72760E-10 0.68745E-11 852 0.158E-09
531 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 -0.11682E-11 852 0.192E-09 0.701E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.88034E-11 852 0.201E-09
532 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 0.11362E-11 852 0.208E-09 0.664E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.10864E-10 852 0.202E-09
533 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-09 0.14355E-11 852 0.239E-09 0.730E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.42251E-11 852 0.230E-09
534 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 0.80116E-13 852 0.184E-09 0.620E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.23500E-11 852 0.182E-09
535 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.12950E-11 852 0.193E-09 0.721E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.42730E-11 852 0.211E-09
536 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 0.15899E-11 852 0.185E-09 0.720E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 0.89153E-12 852 0.196E-09
537 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.28711E-11 852 0.188E-09 0.645E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.51499E-11 852 0.190E-09
538 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.32462E-11 852 0.182E-09 0.619E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 0.46830E-11 852 0.188E-09
539 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.20373E-09 -0.24438E-12 852 0.194E-09 0.651E-10
DAV: 2 -0.242882800047E+04 0.34925E-09 -0.13482E-11 852 0.186E-09
540 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.18917E-09 -0.80349E-12 852 0.190E-09 0.697E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.18020E-11 852 0.214E-09
541 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.32649E-12 852 0.217E-09 0.704E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.19116E-12 852 0.235E-09
542 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.17462E-09 0.11923E-11 852 0.178E-09 0.623E-10
DAV: 2 -0.242882800047E+04 0.13097E-09 0.49582E-11 852 0.173E-09
543 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.26193E-09 0.60522E-12 852 0.211E-09 0.725E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.84753E-12 852 0.201E-09
544 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.77756E-12 852 0.188E-09 0.600E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.24190E-11 852 0.184E-09
545 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.17462E-09 0.24064E-11 852 0.201E-09 0.704E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.29327E-11 852 0.206E-09
546 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.10186E-09 0.15337E-11 852 0.184E-09 0.687E-10
DAV: 2 -0.242882800047E+04 0.13097E-09 -0.28000E-11 852 0.192E-09
547 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 0.19752E-11 852 0.185E-09 0.655E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 0.18104E-11 852 0.183E-09
548 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 -0.17359E-11 852 0.188E-09 0.658E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 0.25231E-11 852 0.187E-09
549 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.17462E-09 0.13177E-11 852 0.186E-09 0.713E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.48141E-12 852 0.192E-09
550 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.73867E-12 852 0.170E-09 0.603E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 -0.73264E-12 852 0.195E-09
551 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 0.14216E-11 852 0.173E-09 0.687E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.77961E-11 852 0.202E-09
552 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.13382E-12 852 0.204E-09 0.665E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.30698E-11 852 0.205E-09
553 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.17069E-11 852 0.192E-09 0.664E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 0.21865E-11 852 0.188E-09
554 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.47059E-12 852 0.196E-09 0.646E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 0.20566E-11 852 0.196E-09
555 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 0.15185E-11 852 0.180E-09 0.634E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 -0.36162E-11 852 0.183E-09
556 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.21828E-09 0.17090E-11 852 0.206E-09 0.728E-10
DAV: 2 -0.242882800047E+04 -0.10186E-09 -0.86712E-11 852 0.210E-09
557 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.17807E-11 852 0.172E-09 0.629E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.24793E-11 852 0.192E-09
558 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 -0.84916E-13 852 0.206E-09 0.677E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.17955E-11 852 0.214E-09
559 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.33319E-12 852 0.211E-09 0.698E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.14584E-11 852 0.199E-09
560 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 -0.97130E-12 852 0.205E-09 0.702E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.69662E-12 852 0.184E-09
561 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.62575E-13 852 0.177E-09 0.664E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.70770E-12 852 0.201E-09
562 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.29871E-12 852 0.185E-09 0.695E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.37636E-11 852 0.205E-09
563 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.12707E-11 852 0.192E-09 0.664E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.12236E-11 852 0.208E-09
564 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 -0.67355E-12 852 0.205E-09 0.677E-10
DAV: 2 -0.242882800047E+04 0.16007E-09 -0.40350E-11 852 0.207E-09
565 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.24046E-11 852 0.170E-09 0.672E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 -0.10233E-10 852 0.206E-09
566 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.93011E-13 852 0.205E-09 0.741E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.72168E-12 852 0.215E-09
567 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.10845E-11 852 0.203E-09 0.720E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.46236E-11 852 0.224E-09
568 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.22942E-12 852 0.175E-09 0.620E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.98606E-12 852 0.200E-09
569 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.28124E-11 852 0.190E-09 0.684E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.36756E-11 852 0.193E-09
570 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.30901E-12 852 0.197E-09 0.705E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.26028E-11 852 0.181E-09
571 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 -0.17006E-12 852 0.175E-09 0.729E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 0.30020E-11 852 0.221E-09
572 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.11657E-11 852 0.203E-09 0.677E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.13427E-10 852 0.166E-09
573 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.63603E-12 852 0.206E-09 0.743E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.38145E-11 852 0.203E-09
574 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.21153E-11 852 0.190E-09 0.659E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.28154E-11 852 0.205E-09
575 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.56399E-13 852 0.200E-09 0.616E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.79096E-12 852 0.190E-09
576 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.66127E-12 852 0.180E-09 0.652E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.31545E-11 852 0.198E-09
577 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 0.82010E-12 852 0.194E-09 0.638E-10
DAV: 2 -0.242882800047E+04 -0.72760E-10 -0.74059E-11 852 0.197E-09
578 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 -0.87204E-13 852 0.209E-09 0.701E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.24201E-12 852 0.193E-09
579 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 -0.10766E-11 852 0.229E-09 0.781E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.20610E-11 852 0.210E-09
580 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.28745E-11 852 0.201E-09 0.706E-10
DAV: 2 -0.242882800047E+04 0.21828E-09 -0.89931E-11 852 0.199E-09
581 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.26193E-09 -0.57128E-12 852 0.206E-09 0.730E-10
DAV: 2 -0.242882800047E+04 -0.20373E-09 0.44594E-11 852 0.175E-09
582 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.20373E-09 -0.12141E-11 852 0.221E-09 0.774E-10
DAV: 2 -0.242882800047E+04 0.24738E-09 0.16221E-11 852 0.195E-09
583 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.49125E-12 852 0.206E-09 0.729E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.17341E-11 852 0.195E-09
584 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.14592E-11 852 0.181E-09 0.637E-10
DAV: 2 -0.242882800047E+04 0.20373E-09 -0.45587E-11 852 0.169E-09
585 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.20373E-09 0.90603E-12 852 0.220E-09 0.742E-10
DAV: 2 -0.242882800047E+04 -0.18917E-09 -0.54270E-12 852 0.229E-09
586 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.42633E-12 852 0.207E-09 0.707E-10
DAV: 2 -0.242882800047E+04 -0.10186E-09 -0.19611E-11 852 0.194E-09
587 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 -0.89771E-12 852 0.185E-09 0.665E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.31049E-12 852 0.171E-09
588 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.19976E-11 852 0.184E-09 0.680E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.49261E-11 852 0.215E-09
589 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.87858E-13 852 0.173E-09 0.637E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.12551E-11 852 0.198E-09
590 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.13206E-13 852 0.195E-09 0.612E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 0.19921E-12 852 0.191E-09
591 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.18917E-09 0.93825E-13 852 0.170E-09 0.636E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.13144E-11 852 0.186E-09
592 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.14492E-11 852 0.186E-09 0.712E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.80060E-11 852 0.201E-09
593 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 -0.61540E-12 852 0.181E-09 0.738E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.20604E-11 852 0.229E-09
594 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.11049E-11 852 0.214E-09 0.717E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.16043E-11 852 0.206E-09
595 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.22771E-11 852 0.174E-09 0.662E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 0.11391E-11 852 0.182E-09
596 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.10186E-09 0.14585E-11 852 0.205E-09 0.755E-10
DAV: 2 -0.242882800047E+04 0.13097E-09 -0.51961E-11 852 0.210E-09
597 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.10107E-11 852 0.204E-09 0.681E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.41955E-11 852 0.175E-09
598 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.12934E-11 852 0.168E-09 0.606E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.17875E-11 852 0.196E-09
599 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 0.25696E-11 852 0.191E-09 0.625E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.23531E-11 852 0.200E-09
600 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.89194E-13 852 0.201E-09 0.648E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.16976E-11 852 0.210E-09
601 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 0.61099E-12 852 0.191E-09 0.658E-10
DAV: 2 -0.242882800047E+04 -0.16007E-09 0.37874E-11 852 0.174E-09
602 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.62102E-13 852 0.180E-09 0.656E-10
DAV: 2 -0.242882800047E+04 -0.17462E-09 0.17152E-11 852 0.183E-09
603 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.53126E-12 852 0.177E-09 0.654E-10
DAV: 2 -0.242882800047E+04 -0.20373E-09 0.27407E-11 852 0.202E-09
604 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.25472E-11 852 0.195E-09 0.657E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.44711E-11 852 0.209E-09
605 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.26070E-11 852 0.208E-09 0.677E-10
DAV: 2 -0.242882800047E+04 0.18917E-09 0.44213E-12 852 0.200E-09
606 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 0.20942E-12 852 0.210E-09 0.663E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 0.57144E-11 852 0.194E-09
607 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.20373E-09 0.34875E-12 852 0.196E-09 0.718E-10
DAV: 2 -0.242882800047E+04 0.13097E-09 -0.25914E-11 852 0.186E-09
608 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.20508E-11 852 0.169E-09 0.698E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.75526E-11 852 0.193E-09
609 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.24738E-09 0.97287E-12 852 0.192E-09 0.681E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 0.56445E-11 852 0.187E-09
610 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 0.15782E-11 852 0.180E-09 0.591E-10
DAV: 2 -0.242882800047E+04 -0.17462E-09 0.42123E-11 852 0.177E-09
611 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 -0.34718E-12 852 0.216E-09 0.747E-10
DAV: 2 -0.242882800047E+04 -0.18917E-09 0.21380E-11 852 0.213E-09
612 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.23283E-09 0.12245E-11 852 0.235E-09 0.689E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 -0.36562E-11 852 0.200E-09
613 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.15865E-12 852 0.189E-09 0.642E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.58255E-11 852 0.169E-09
614 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.54966E-12 852 0.184E-09 0.678E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.49132E-11 852 0.183E-09
615 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.11718E-11 852 0.192E-09 0.744E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.16341E-11 852 0.204E-09
616 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.35509E-12 852 0.170E-09 0.660E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.60699E-11 852 0.187E-09
617 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 0.64011E-12 852 0.216E-09 0.678E-10
DAV: 2 -0.242882800047E+04 0.16007E-09 0.50979E-11 852 0.221E-09
618 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.20373E-09 0.35702E-15 852 0.209E-09 0.681E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 0.98509E-12 852 0.190E-09
619 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.20373E-09 -0.15318E-11 852 0.205E-09 0.698E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.61770E-13 852 0.203E-09
620 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.11241E-11 852 0.194E-09 0.674E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.26070E-11 852 0.186E-09
621 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 0.17298E-11 852 0.198E-09 0.671E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.38951E-11 852 0.196E-09
622 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.31327E-12 852 0.194E-09 0.660E-10
DAV: 2 -0.242882800047E+04 0.17462E-09 0.94665E-12 852 0.205E-09
623 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.28909E-12 852 0.181E-09 0.637E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 0.42157E-11 852 0.186E-09
624 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.10548E-12 852 0.185E-09 0.664E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.56946E-11 852 0.203E-09
625 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 -0.20488E-12 852 0.187E-09 0.635E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 0.60753E-12 852 0.179E-09
626 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 -0.55371E-13 852 0.204E-09 0.655E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.56863E-11 852 0.200E-09
627 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.11752E-11 852 0.198E-09 0.685E-10
DAV: 2 -0.242882800047E+04 0.16007E-09 0.12591E-11 852 0.223E-09
628 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 -0.34785E-12 852 0.192E-09 0.722E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.11726E-12 852 0.192E-09
629 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 0.18451E-11 852 0.183E-09 0.636E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 0.52200E-13 852 0.189E-09
630 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 0.39478E-12 852 0.184E-09 0.630E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 -0.28385E-11 852 0.186E-09
631 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 0.19793E-11 852 0.205E-09 0.706E-10
DAV: 2 -0.242882800047E+04 -0.21828E-09 -0.36420E-11 852 0.218E-09
632 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.23283E-09 0.52909E-12 852 0.175E-09 0.597E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.59353E-11 852 0.183E-09
633 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 -0.33932E-12 852 0.178E-09 0.614E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.54298E-12 852 0.196E-09
634 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 0.18975E-11 852 0.176E-09 0.596E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.56321E-12 852 0.191E-09
635 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.52977E-12 852 0.202E-09 0.726E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 -0.18011E-11 852 0.192E-09
636 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 -0.97198E-12 852 0.191E-09 0.709E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.39464E-11 852 0.176E-09
637 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.24738E-09 0.23537E-11 852 0.198E-09 0.714E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.50840E-11 852 0.190E-09
638 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.20373E-09 -0.45134E-12 852 0.202E-09 0.702E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 -0.86505E-12 852 0.203E-09
639 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.76903E-12 852 0.199E-09 0.708E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.56911E-11 852 0.172E-09
640 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.10124E-12 852 0.188E-09 0.691E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 0.23167E-11 852 0.195E-09
641 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.12539E-11 852 0.196E-09 0.725E-10
DAV: 2 -0.242882800047E+04 0.18917E-09 0.41373E-11 852 0.206E-09
642 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 0.91271E-12 852 0.190E-09 0.698E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 -0.63523E-11 852 0.192E-09
643 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.39306E-12 852 0.177E-09 0.676E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 -0.11711E-11 852 0.204E-09
644 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.13066E-11 852 0.215E-09 0.682E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.11792E-12 852 0.214E-09
645 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 -0.72302E-12 852 0.203E-09 0.645E-10
DAV: 2 -0.242882800047E+04 0.17462E-09 -0.62692E-11 852 0.205E-09
646 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.20373E-09 -0.33399E-12 852 0.191E-09 0.595E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.11986E-11 852 0.179E-09
647 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.30081E-11 852 0.189E-09 0.651E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.16382E-11 852 0.194E-09
648 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.10004E-11 852 0.195E-09 0.658E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 -0.11506E-12 852 0.211E-09
649 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.24874E-11 852 0.214E-09 0.651E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 0.69286E-13 852 0.196E-09
650 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 -0.16705E-11 852 0.217E-09 0.713E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.40684E-11 852 0.200E-09
651 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.21437E-11 852 0.228E-09 0.718E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 -0.11791E-11 852 0.211E-09
652 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 -0.12790E-11 852 0.191E-09 0.650E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.94079E-12 852 0.176E-09
653 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 -0.10125E-11 852 0.209E-09 0.692E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.23687E-12 852 0.204E-09
654 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.18917E-09 -0.52385E-12 852 0.208E-09 0.720E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.25341E-11 852 0.224E-09
655 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 -0.47925E-12 852 0.176E-09 0.662E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 -0.73350E-11 852 0.211E-09
656 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.10186E-09 0.20260E-11 852 0.214E-09 0.726E-10
DAV: 2 -0.242882800047E+04 0.29104E-09 -0.22648E-11 852 0.193E-09
657 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 -0.52255E-13 852 0.188E-09 0.673E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 0.40200E-12 852 0.205E-09
658 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 -0.73166E-13 852 0.195E-09 0.680E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.47148E-11 852 0.159E-09
659 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 -0.37425E-13 852 0.170E-09 0.741E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.57385E-11 852 0.198E-09
660 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.10186E-09 0.27576E-11 852 0.223E-09 0.713E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.96827E-12 852 0.228E-09
661 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.16007E-09 0.14188E-11 852 0.215E-09 0.708E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 0.22336E-11 852 0.192E-09
662 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.13097E-09 -0.13814E-11 852 0.213E-09 0.729E-10
DAV: 2 -0.242882800047E+04 0.17462E-09 -0.26122E-11 852 0.230E-09
663 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.18917E-09 0.51978E-12 852 0.192E-09 0.623E-10
DAV: 2 -0.242882800047E+04 -0.14552E-09 -0.57383E-11 852 0.201E-09
664 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.26193E-09 -0.17693E-11 852 0.201E-09 0.659E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.13564E-11 852 0.202E-09
665 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 0.18706E-11 852 0.175E-09 0.601E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.66164E-11 852 0.182E-09
666 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 -0.52457E-12 852 0.203E-09 0.697E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.69807E-11 852 0.193E-09
667 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.21934E-12 852 0.207E-09 0.649E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.18053E-11 852 0.184E-09
668 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.25977E-13 852 0.185E-09 0.703E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.14298E-11 852 0.177E-09
669 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 0.63891E-13 852 0.186E-09 0.742E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.45681E-13 852 0.182E-09
670 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.17576E-13 852 0.176E-09 0.639E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.37524E-12 852 0.192E-09
671 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.20341E-12 852 0.172E-09 0.685E-10
DAV: 2 -0.242882800047E+04 -0.72760E-10 -0.84968E-11 852 0.192E-09
672 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 0.14939E-11 852 0.168E-09 0.688E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.30787E-11 852 0.173E-09
673 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.64455E-12 852 0.197E-09 0.609E-10
DAV: 2 -0.242882800047E+04 0.18917E-09 -0.80765E-11 852 0.178E-09
674 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 0.32925E-12 852 0.199E-09 0.765E-10
DAV: 2 -0.242882800047E+04 -0.21828E-09 -0.44492E-11 852 0.204E-09
675 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.17462E-09 0.15807E-11 852 0.200E-09 0.756E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.44378E-11 852 0.202E-09
676 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 0.41887E-12 852 0.213E-09 0.725E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.32890E-11 852 0.226E-09
677 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.48576E-12 852 0.199E-09 0.678E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.62003E-11 852 0.208E-09
678 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 -0.43308E-12 852 0.196E-09 0.740E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.33900E-11 852 0.227E-09
679 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-09 -0.16895E-12 852 0.202E-09 0.671E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 -0.13114E-11 852 0.190E-09
680 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.16743E-11 852 0.204E-09 0.682E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.29035E-11 852 0.171E-09
681 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 0.59675E-12 852 0.179E-09 0.659E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.35649E-11 852 0.179E-09
682 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.55324E-12 852 0.187E-09 0.649E-10
DAV: 2 -0.242882800047E+04 0.20373E-09 0.25858E-11 852 0.176E-09
683 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.17596E-11 852 0.188E-09 0.706E-10
DAV: 2 -0.242882800047E+04 0.20373E-09 -0.22076E-11 852 0.212E-09
684 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.23283E-09 0.13750E-11 852 0.203E-09 0.696E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.11070E-11 852 0.216E-09
685 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 -0.66133E-12 852 0.205E-09 0.637E-10
DAV: 2 -0.242882800047E+04 -0.16007E-09 0.27407E-12 852 0.174E-09
686 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.26193E-09 -0.73828E-12 852 0.201E-09 0.701E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.78514E-11 852 0.202E-09
687 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 0.47097E-12 852 0.179E-09 0.620E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.36898E-11 852 0.171E-09
688 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.10186E-09 0.23331E-11 852 0.194E-09 0.695E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.81516E-11 852 0.203E-09
689 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.36130E-13 852 0.205E-09 0.697E-10
DAV: 2 -0.242882800047E+04 0.17462E-09 -0.33358E-11 852 0.200E-09
690 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 0.96894E-12 852 0.191E-09 0.621E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 0.51375E-12 852 0.196E-09
691 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.15482E-12 852 0.194E-09 0.696E-10
DAV: 2 -0.242882800047E+04 -0.10186E-09 -0.60442E-11 852 0.204E-09
692 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.12342E-11 852 0.180E-09 0.638E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.19111E-11 852 0.211E-09
693 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 -0.69875E-12 852 0.218E-09 0.632E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.32648E-11 852 0.186E-09
694 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.12844E-11 852 0.190E-09 0.699E-10
DAV: 2 -0.242882800047E+04 -0.17462E-09 -0.70408E-12 852 0.208E-09
695 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.25147E-11 852 0.177E-09 0.635E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.85479E-12 852 0.179E-09
696 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 -0.12789E-13 852 0.193E-09 0.697E-10
DAV: 2 -0.242882800047E+04 -0.17462E-09 0.95668E-11 852 0.197E-09
697 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.11611E-11 852 0.193E-09 0.691E-10
DAV: 2 -0.242882800047E+04 -0.72760E-10 0.71576E-12 852 0.162E-09
698 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.12344E-11 852 0.181E-09 0.716E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 0.39769E-11 852 0.210E-09
699 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.23035E-12 852 0.246E-09 0.820E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.14123E-11 852 0.212E-09
700 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 0.65400E-13 852 0.197E-09 0.700E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.26901E-11 852 0.214E-09
701 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 -0.81762E-12 852 0.191E-09 0.644E-10
DAV: 2 -0.242882800047E+04 0.26193E-09 -0.11359E-11 852 0.195E-09
702 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.92259E-12 852 0.182E-09 0.630E-10
DAV: 2 -0.242882800047E+04 0.17462E-09 0.21145E-11 852 0.178E-09
703 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 0.16440E-11 852 0.172E-09 0.605E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 0.33960E-11 852 0.181E-09
704 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.10065E-11 852 0.209E-09 0.726E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.20135E-11 852 0.250E-09
705 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.32106E-11 852 0.201E-09 0.621E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.64202E-11 852 0.202E-09
706 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.21966E-12 852 0.194E-09 0.700E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 -0.29587E-11 852 0.204E-09
707 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.67732E-12 852 0.186E-09 0.661E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 -0.59767E-11 852 0.191E-09
708 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 0.43653E-12 852 0.161E-09 0.702E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.17622E-11 852 0.176E-09
709 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.17462E-09 -0.19254E-11 852 0.207E-09 0.696E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.12981E-10 852 0.195E-09
710 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.17462E-09 -0.21759E-13 852 0.193E-09 0.646E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.67899E-11 852 0.174E-09
711 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 0.54109E-12 852 0.186E-09 0.641E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.13892E-11 852 0.209E-09
712 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.93267E-12 852 0.168E-09 0.627E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 0.27247E-11 852 0.189E-09
713 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-09 0.13867E-11 852 0.191E-09 0.652E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 0.37219E-11 852 0.175E-09
714 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.23283E-09 0.29471E-12 852 0.179E-09 0.651E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 0.32223E-11 852 0.176E-09
715 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.20584E-11 852 0.204E-09 0.680E-10
DAV: 2 -0.242882800047E+04 -0.13097E-09 0.22683E-11 852 0.209E-09
716 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.13097E-09 -0.86650E-12 852 0.218E-09 0.622E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.41449E-11 852 0.200E-09
717 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 -0.47378E-13 852 0.190E-09 0.633E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.54031E-11 852 0.212E-09
718 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.64755E-12 852 0.195E-09 0.651E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.21257E-11 852 0.164E-09
719 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.24839E-11 852 0.206E-09 0.702E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.29877E-11 852 0.200E-09
720 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 0.58162E-12 852 0.211E-09 0.770E-10
DAV: 2 -0.242882800047E+04 0.13097E-09 0.66513E-11 852 0.210E-09
721 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.62593E-12 852 0.223E-09 0.678E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.15968E-11 852 0.164E-09
722 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 0.12946E-12 852 0.173E-09 0.686E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.19322E-11 852 0.197E-09
723 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 0.35391E-12 852 0.182E-09 0.623E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.47535E-11 852 0.165E-09
724 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 0.28072E-11 852 0.184E-09 0.652E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.21049E-11 852 0.180E-09
725 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 -0.14603E-11 852 0.177E-09 0.655E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.54289E-12 852 0.187E-09
726 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.12236E-12 852 0.204E-09 0.719E-10
DAV: 2 -0.242882800047E+04 0.13097E-09 0.21638E-11 852 0.177E-09
727 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 -0.11869E-11 852 0.186E-09 0.738E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.59587E-11 852 0.190E-09
728 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-09 -0.17312E-11 852 0.183E-09 0.669E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 0.45245E-14 852 0.171E-09
729 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.72760E-10 0.13621E-11 852 0.178E-09 0.672E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.21421E-11 852 0.173E-09
730 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.85987E-12 852 0.170E-09 0.615E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 0.13850E-11 852 0.201E-09
731 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.48790E-12 852 0.210E-09 0.678E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.29385E-11 852 0.173E-09
732 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.10798E-11 852 0.175E-09 0.659E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.31739E-11 852 0.176E-09
733 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 0.35840E-12 852 0.208E-09 0.706E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.14282E-11 852 0.206E-09
734 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.10815E-11 852 0.188E-09 0.639E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.22056E-11 852 0.189E-09
735 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.16007E-09 0.24560E-11 852 0.181E-09 0.704E-10
DAV: 2 -0.242882800047E+04 0.16007E-09 0.53424E-11 852 0.191E-09
736 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.13097E-09 -0.85702E-12 852 0.179E-09 0.687E-10
DAV: 2 -0.242882800047E+04 0.26193E-09 0.47339E-11 852 0.183E-09
737 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.26193E-09 -0.99226E-12 852 0.190E-09 0.699E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.11542E-12 852 0.172E-09
738 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 0.96791E-12 852 0.219E-09 0.761E-10
DAV: 2 -0.242882800047E+04 -0.14552E-10 -0.75706E-12 852 0.213E-09
739 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.10186E-09 0.32990E-11 852 0.209E-09 0.720E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.42004E-11 852 0.245E-09
740 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.12429E-12 852 0.194E-09 0.677E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.38330E-11 852 0.206E-09
741 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 0.15000E-12 852 0.185E-09 0.672E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 -0.11617E-11 852 0.180E-09
742 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-09 -0.73315E-12 852 0.176E-09 0.706E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 -0.64586E-11 852 0.201E-09
743 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 -0.29058E-11 852 0.199E-09 0.665E-10
DAV: 2 -0.242882800047E+04 0.13097E-09 0.35968E-11 852 0.208E-09
744 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.52463E-12 852 0.192E-09 0.692E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.14037E-11 852 0.209E-09
745 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.14552E-10 -0.39518E-12 852 0.185E-09 0.649E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 -0.34299E-11 852 0.182E-09
746 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.12677E-12 852 0.177E-09 0.600E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.49133E-11 852 0.205E-09
747 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 -0.10079E-11 852 0.201E-09 0.695E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 0.16346E-11 852 0.206E-09
748 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 0.57607E-12 852 0.160E-09 0.631E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.11934E-11 852 0.203E-09
749 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.11480E-11 852 0.197E-09 0.735E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.13487E-11 852 0.197E-09
750 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 -0.18242E-11 852 0.173E-09 0.646E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 0.17086E-11 852 0.196E-09
751 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.22410E-11 852 0.203E-09 0.705E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 -0.20336E-11 852 0.185E-09
752 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.30793E-11 852 0.176E-09 0.673E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 0.91601E-12 852 0.192E-09
753 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.20373E-09 -0.76918E-12 852 0.200E-09 0.704E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.29591E-11 852 0.184E-09
754 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 0.24737E-11 852 0.216E-09 0.724E-10
DAV: 2 -0.242882800047E+04 -0.16007E-09 0.10870E-11 852 0.210E-09
755 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 -0.10542E-11 852 0.234E-09 0.705E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.24714E-11 852 0.218E-09
756 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.87311E-10 -0.13350E-11 852 0.202E-09 0.689E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 0.15433E-11 852 0.186E-09
757 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.23687E-11 852 0.200E-09 0.746E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.34798E-11 852 0.197E-09
758 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.72760E-10 0.64951E-12 852 0.192E-09 0.628E-10
DAV: 2 -0.242882800047E+04 0.27649E-09 0.52565E-11 852 0.198E-09
759 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 0.80876E-12 852 0.181E-09 0.694E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.26131E-11 852 0.175E-09
760 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 0.13514E-11 852 0.200E-09 0.716E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 0.22034E-11 852 0.187E-09
761 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.19569E-11 852 0.169E-09 0.616E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.14171E-11 852 0.201E-09
762 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.20373E-09 -0.29375E-12 852 0.188E-09 0.656E-10
DAV: 2 -0.242882800047E+04 -0.43656E-10 -0.19911E-11 852 0.190E-09
763 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.28380E-11 852 0.201E-09 0.646E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.41891E-11 852 0.191E-09
764 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.13809E-11 852 0.188E-09 0.625E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 0.20751E-11 852 0.184E-09
765 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.58208E-10 0.79559E-12 852 0.192E-09 0.676E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.13177E-11 852 0.198E-09
766 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.17946E-12 852 0.181E-09 0.613E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.10523E-11 852 0.183E-09
767 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.90640E-12 852 0.205E-09 0.687E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.16424E-11 852 0.203E-09
768 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.34994E-12 852 0.185E-09 0.676E-10
DAV: 2 -0.242882800047E+04 0.00000E+00 0.27215E-11 852 0.220E-09
769 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.38213E-13 852 0.192E-09 0.619E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.75054E-11 852 0.182E-09
770 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.17883E-12 852 0.218E-09 0.778E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.24614E-11 852 0.169E-09
771 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 -0.21893E-11 852 0.200E-09 0.747E-10
DAV: 2 -0.242882800047E+04 0.14552E-10 -0.27816E-12 852 0.187E-09
772 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.00000E+00 0.77338E-12 852 0.181E-09 0.665E-10
DAV: 2 -0.242882800047E+04 0.14552E-09 0.43632E-11 852 0.198E-09
773 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.15263E-11 852 0.202E-09 0.698E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.43103E-12 852 0.203E-09
774 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 -0.11028E-11 852 0.173E-09 0.613E-10
DAV: 2 -0.242882800047E+04 0.43656E-10 -0.53505E-11 852 0.170E-09
775 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 -0.29121E-11 852 0.177E-09 0.662E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.45707E-11 852 0.194E-09
776 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 0.12828E-11 852 0.196E-09 0.678E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.57726E-11 852 0.187E-09
777 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 0.26639E-11 852 0.221E-09 0.700E-10
DAV: 2 -0.242882800047E+04 0.20373E-09 -0.10627E-11 852 0.204E-09
778 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 -0.19710E-11 852 0.199E-09 0.747E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.64953E-11 852 0.185E-09
779 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 0.65517E-12 852 0.172E-09 0.716E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.61041E-11 852 0.200E-09
780 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.60986E-12 852 0.183E-09 0.630E-10
DAV: 2 -0.242882800047E+04 0.11642E-09 -0.21395E-11 852 0.220E-09
781 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.19950E-11 852 0.205E-09 0.646E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 -0.35030E-11 852 0.193E-09
782 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.43656E-10 -0.13423E-11 852 0.221E-09 0.796E-10
DAV: 2 -0.242882800047E+04 0.87311E-10 0.51605E-11 852 0.224E-09
783 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 0.60788E-12 852 0.203E-09 0.700E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 0.42420E-11 852 0.207E-09
784 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.13097E-09 0.78286E-12 852 0.185E-09 0.697E-10
DAV: 2 -0.242882800047E+04 -0.58208E-10 -0.73611E-12 852 0.182E-09
785 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 0.48524E-12 852 0.192E-09 0.702E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 -0.47939E-11 852 0.206E-09
786 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.10186E-09 0.38812E-12 852 0.200E-09 0.698E-10
DAV: 2 -0.242882800047E+04 -0.29104E-10 -0.32566E-11 852 0.196E-09
787 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.14552E-10 -0.17180E-11 852 0.197E-09 0.656E-10
DAV: 2 -0.242882800047E+04 0.10186E-09 -0.35347E-11 852 0.208E-09
788 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.43656E-10 -0.40939E-12 852 0.191E-09 0.597E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.34500E-11 852 0.183E-09
789 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.20373E-09 0.61446E-12 852 0.193E-09 0.625E-10
DAV: 2 -0.242882800047E+04 -0.24738E-09 -0.15603E-11 852 0.212E-09
790 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.24738E-09 0.10302E-11 852 0.231E-09 0.682E-10
DAV: 2 -0.242882800047E+04 -0.72760E-10 0.29579E-11 852 0.222E-09
791 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 -0.12123E-12 852 0.205E-09 0.640E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.43849E-14 852 0.180E-09
792 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.58208E-10 -0.52112E-12 852 0.199E-09 0.707E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.11393E-13 852 0.221E-09
793 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.28811E-11 852 0.170E-09 0.636E-10
DAV: 2 -0.242882800047E+04 0.72760E-10 0.67632E-11 852 0.187E-09
794 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.11642E-09 -0.55403E-12 852 0.213E-09 0.677E-10
DAV: 2 -0.242882800047E+04 0.58208E-10 -0.48201E-11 852 0.194E-09
795 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.29104E-10 -0.84477E-12 852 0.192E-09 0.581E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 0.27953E-11 852 0.173E-09
796 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.11642E-09 0.13111E-11 852 0.199E-09 0.632E-10
DAV: 2 -0.242882800047E+04 -0.11642E-09 0.19296E-11 852 0.195E-09
797 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 -0.87311E-10 0.14319E-11 852 0.172E-09 0.676E-10
DAV: 2 -0.242882800047E+04 0.29104E-10 -0.72099E-12 852 0.198E-09
798 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.29104E-10 0.15472E-11 852 0.185E-09 0.679E-10
DAV: 2 -0.242882800047E+04 0.16007E-09 0.12258E-11 852 0.174E-09
799 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.242882800047E+04 0.13097E-09 0.40996E-12 852 0.193E-09 0.706E-10
DAV: 2 -0.242882800047E+04 -0.87311E-10 -0.20946E-11 852 0.179E-09
800 F= -.24288280E+04 E0= -.24289179E+04 d E =0.887907E-01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: accuracy reached
opt : 0.0000 next Energy= 0.000000 (dE= 0.243E+04)