Intel(R) Parallel Studio XE 2018 for Linux*
Copyright (C) 2009-2017 Intel Corporation. All rights reserved.
=========================================================
SLURM job: submitted date = Mon 24 Aug 09:54:06 BST 2020
Executable file:
MPI parallel job.
-------------
Job output begins
-----------------

node030.pri.barkla.alces.network
Print the following environmetal variables:
Job name                     : STO-SNO
Job ID                       : 33938207
Job user                     : msd30
Job array index              : 
Submit directory             : /mnt/lustre/users/msd30/Projects/TCCs/CorrelatedMetals/SrTiO3-SrNbO3/SCAN/6-6/Relaxation
Temporary directory          : /tmp
Submit host                  : login2.pri.barkla.alces.network
Queue/Partition name         : rosseinsky
Node list                    : node[030-031]
Hostname of 1st node         : node030.pri.barkla.alces.network
Number of nodes allocated    : 2 or 2
Number of processes          : 80
Number of processes per node : 40(x2)
Requested tasks per node     : 
Requested CPUs per task      : 
Scheduling priority          : 0
Running parallel job:
 running on   80 total cores
 distrk:  each k-point on   80 cores,    1 groups
 distr:  one band on   10 cores,    8 groups
 using from now: INCAR     
 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 01 2018 10:38:23) complex          
  
 POSCAR found type information on POSCAR  Nb O  Sr Ti
 POSCAR found :  4 types and      62 ions
 scaLAPACK will be used

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ...
 WAVECAR not read
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.434046009356E+04    0.43405E+04   -0.27348E+05 12896   0.173E+03
DAV:   2    -0.174896565139E+04   -0.60894E+04   -0.58290E+04 15096   0.551E+02
DAV:   3    -0.264082247714E+04   -0.89186E+03   -0.88173E+03 17976   0.208E+02
DAV:   4    -0.272676504674E+04   -0.85943E+02   -0.85202E+02 21536   0.646E+01
DAV:   5    -0.273741021419E+04   -0.10645E+02   -0.10567E+02 23024   0.151E+01
DAV:   6    -0.273803352525E+04   -0.62331E+00   -0.59539E+00 21520   0.450E+00
DAV:   7    -0.273811662335E+04   -0.83098E-01   -0.72373E-01 22816   0.102E+00
DAV:   8    -0.273814502546E+04   -0.28402E-01   -0.25601E-01 20872   0.265E-01    0.862E+01
DAV:   9    -0.245281913629E+04    0.28533E+03   -0.41163E+02 18384   0.610E+01    0.418E+01
DAV:  10    -0.246183922003E+04   -0.90201E+01   -0.13056E+02 18224   0.253E+01    0.322E+01
DAV:  11    -0.245737207599E+04    0.44671E+01   -0.27609E+01 18504   0.150E+01    0.155E+01
DAV:  12    -0.245806117411E+04   -0.68910E+00   -0.22771E+01 18144   0.962E+00    0.829E+00
DAV:  13    -0.245658967208E+04    0.14715E+01   -0.77491E+00 17408   0.617E+00    0.436E+00
DAV:  14    -0.245642042904E+04    0.16924E+00   -0.20239E+00 18816   0.301E+00    0.299E+00
DAV:  15    -0.245636345420E+04    0.56975E-01   -0.91566E-01 18504   0.175E+00    0.205E+00
DAV:  16    -0.245630489599E+04    0.58558E-01   -0.51851E-01 17624   0.169E+00    0.136E+00
DAV:  17    -0.245624922390E+04    0.55672E-01   -0.19632E-01 18144   0.105E+00    0.694E-01
DAV:  18    -0.245622862376E+04    0.20600E-01   -0.70298E-02 18264   0.585E-01    0.589E-01
DAV:  19    -0.245620438851E+04    0.24235E-01   -0.26698E-02 17344   0.372E-01    0.420E-01
DAV:  20    -0.245616291158E+04    0.41477E-01   -0.21360E-02 15960   0.458E-01    0.350E-01
DAV:  21    -0.245612966121E+04    0.33250E-01   -0.17884E-02 17528   0.370E-01    0.266E-01
DAV:  22    -0.245611018631E+04    0.19475E-01   -0.86353E-03 17384   0.255E-01    0.259E-01
DAV:  23    -0.245608087412E+04    0.29312E-01   -0.78349E-03 15120   0.282E-01    0.215E-01
DAV:  24    -0.245604018758E+04    0.40687E-01   -0.18031E-02 16096   0.348E-01    0.218E-01
DAV:  25    -0.245602387571E+04    0.16312E-01   -0.11400E-02 18032   0.277E-01    0.213E-01
DAV:  26    -0.245600019976E+04    0.23676E-01   -0.70879E-03 15136   0.214E-01    0.149E-01
DAV:  27    -0.245596239052E+04    0.37809E-01   -0.15830E-02 14968   0.295E-01    0.181E-01
DAV:  28    -0.245595219587E+04    0.10195E-01   -0.60132E-03 18600   0.152E-01    0.149E-01
DAV:  29    -0.245593734582E+04    0.14850E-01   -0.37751E-03 16096   0.146E-01    0.148E-01
DAV:  30    -0.245592761091E+04    0.97349E-02   -0.29001E-03 17128   0.113E-01    0.146E-01
DAV:  31    -0.245591839817E+04    0.92127E-02   -0.17465E-03 16280   0.885E-02    0.124E-01
DAV:  32    -0.245591191570E+04    0.64825E-02   -0.91247E-04 15656   0.774E-02    0.120E-01
DAV:  33    -0.245590102650E+04    0.10889E-01   -0.16416E-03 15728   0.851E-02    0.115E-01
DAV:  34    -0.245589222222E+04    0.88043E-02   -0.15144E-03 15864   0.872E-02    0.104E-01
DAV:  35    -0.245588906102E+04    0.31612E-02   -0.43522E-04 16408   0.525E-02    0.944E-02
DAV:  36    -0.245588454181E+04    0.45192E-02   -0.42837E-04 15264   0.545E-02    0.979E-02
DAV:  37    -0.245588197738E+04    0.25644E-02   -0.20522E-04 15432   0.360E-02    0.101E-01
DAV:  38    -0.245588117916E+04    0.79822E-03   -0.48496E-05 17456   0.150E-02    0.101E-01
DAV:  39    -0.245588127804E+04   -0.98877E-04   -0.13403E-05 15008   0.787E-03    0.101E-01
DAV:  40    -0.245588103323E+04    0.24481E-03   -0.12054E-05 14048   0.742E-03    0.101E-01
DAV:  41    -0.245587898867E+04    0.20446E-02   -0.14224E-04 13536   0.266E-02    0.102E-01
DAV:  42    -0.245587327253E+04    0.57161E-02   -0.41782E-04 13792   0.441E-02    0.114E-01
DAV:  43    -0.245586958883E+04    0.36837E-02   -0.14878E-04 15072   0.305E-02    0.106E-01
DAV:  44    -0.245585267082E+04    0.16918E-01   -0.12418E-03 14936   0.921E-02    0.104E-01
DAV:  45    -0.245583711233E+04    0.15558E-01   -0.15173E-03 15848   0.860E-02    0.100E-01
DAV:  46    -0.245582151582E+04    0.15597E-01   -0.19168E-02 14576   0.132E-01    0.212E-01
DAV:  47    -0.245582137290E+04    0.14292E-03   -0.16771E-03 15960   0.564E-02    0.223E-01
DAV:  48    -0.245582174715E+04   -0.37425E-03   -0.54430E-04 16520   0.229E-02    0.239E-01
DAV:  49    -0.245582556798E+04   -0.38208E-02   -0.89440E-03 14024   0.491E-02    0.359E-01
DAV:  50    -0.245584282974E+04   -0.17262E-01   -0.26325E-02 14720   0.730E-02    0.579E-01
DAV:  51    -0.245586645916E+04   -0.23629E-01   -0.25441E-02 14136   0.126E-01    0.755E-01
DAV:  52    -0.245581945527E+04    0.47004E-01   -0.60863E-01 14448   0.208E-01    0.224E-01
DAV:  53    -0.245581694901E+04    0.25063E-02   -0.68048E-03 14328   0.154E-01    0.292E-01
DAV:  54    -0.245581842772E+04   -0.14787E-02   -0.91704E-03 14728   0.102E-01    0.448E-01
DAV:  55    -0.245581932001E+04   -0.89229E-03   -0.97548E-04 16760   0.534E-02    0.480E-01
DAV:  56    -0.245582135994E+04   -0.20399E-02   -0.60298E-04 15856   0.304E-02    0.518E-01
DAV:  57    -0.245582992147E+04   -0.85615E-02   -0.24106E-02 14104   0.971E-02    0.577E-01
DAV:  58    -0.245582969154E+04    0.22993E-03   -0.11282E-03 13904   0.804E-02    0.578E-01
DAV:  59    -0.245582761479E+04    0.20767E-02   -0.64427E-03 13896   0.113E-01    0.537E-01
DAV:  60    -0.245584126124E+04   -0.13646E-01   -0.12581E-02 14696   0.913E-02    0.631E-01
DAV:  61    -0.245583834904E+04    0.29122E-02   -0.35109E-03 13280   0.908E-02    0.604E-01
DAV:  62    -0.245583941011E+04   -0.10611E-02   -0.17134E-03 13168   0.617E-02    0.617E-01
DAV:  63    -0.245583763652E+04    0.17736E-02   -0.13723E-03 12872   0.658E-02    0.605E-01
DAV:  64    -0.245583152094E+04    0.61156E-02   -0.46168E-03 13520   0.849E-02    0.558E-01
DAV:  65    -0.245582553417E+04    0.59868E-02   -0.67729E-03 13672   0.922E-02    0.506E-01
DAV:  66    -0.245583465198E+04   -0.91178E-02   -0.22267E-02 14488   0.117E-01    0.603E-01
DAV:  67    -0.245583689976E+04   -0.22478E-02   -0.40579E-03 17368   0.654E-02    0.634E-01
DAV:  68    -0.245584043891E+04   -0.35391E-02   -0.13153E-03 14224   0.427E-02    0.690E-01
DAV:  69    -0.245582973250E+04    0.10706E-01   -0.47182E-03 14008   0.485E-02    0.614E-01
DAV:  70    -0.245582679069E+04    0.29418E-02   -0.16965E-02 14160   0.113E-01    0.670E-01
DAV:  71    -0.245583093655E+04   -0.41459E-02   -0.45776E-03 15272   0.101E-01    0.727E-01
DAV:  72    -0.245582447605E+04    0.64605E-02   -0.88003E-03 13520   0.127E-01    0.629E-01
DAV:  73    -0.245581876316E+04    0.57129E-02   -0.11964E-02 14232   0.130E-01    0.530E-01
DAV:  74    -0.245583014730E+04   -0.11384E-01   -0.14876E-02 14696   0.127E-01    0.574E-01
DAV:  75    -0.245583182863E+04   -0.16813E-02   -0.35776E-03 13568   0.881E-02    0.633E-01
DAV:  76    -0.245583734452E+04   -0.55159E-02   -0.36222E-02 13984   0.252E-01    0.801E-01
DAV:  77    -0.245584160258E+04   -0.42581E-02   -0.50379E-03 15768   0.105E-01    0.853E-01
DAV:  78    -0.245584081514E+04    0.78744E-03   -0.73367E-03 13696   0.127E-01    0.870E-01
DAV:  79    -0.245585921277E+04   -0.18398E-01   -0.18632E-02 14504   0.138E-01    0.984E-01
DAV:  80    -0.245585700441E+04    0.22084E-02   -0.75250E-03 13144   0.111E-01    0.100E+00
DAV:  81    -0.245584624753E+04    0.10757E-01   -0.43323E-03 13352   0.730E-02    0.926E-01
DAV:  82    -0.245584417748E+04    0.20701E-02   -0.10435E-03 14992   0.757E-02    0.916E-01
DAV:  83    -0.245584157891E+04    0.25986E-02   -0.68460E-04 13152   0.718E-02    0.902E-01
DAV:  84    -0.245585160916E+04   -0.10030E-01   -0.83400E-03 13504   0.955E-02    0.948E-01
DAV:  85    -0.245585089007E+04    0.71908E-03   -0.46550E-04 15192   0.412E-02    0.938E-01
DAV:  86    -0.245585523388E+04   -0.43438E-02   -0.10442E-03 13912   0.317E-02    0.964E-01
DAV:  87    -0.245585345320E+04    0.17807E-02   -0.46498E-04 13072   0.339E-02    0.950E-01
DAV:  88    -0.245585846971E+04   -0.50165E-02   -0.29363E-03 13832   0.826E-02    0.986E-01
DAV:  89    -0.245584763730E+04    0.10832E-01   -0.24396E-02 14304   0.202E-01    0.837E-01
DAV:  90    -0.245586116818E+04   -0.13531E-01   -0.58062E-02 13432   0.282E-01    0.917E-01
DAV:  91    -0.245586482021E+04   -0.36520E-02   -0.67992E-03 15264   0.131E-01    0.997E-01
DAV:  92    -0.245586907724E+04   -0.42570E-02   -0.35601E-03 14288   0.129E-01    0.101E+00
DAV:  93    -0.245588493203E+04   -0.15855E-01   -0.30756E-02 13456   0.142E-01    0.101E+00
DAV:  94    -0.245582865797E+04    0.56274E-01   -0.43905E-01 16848   0.350E-01    0.953E-01
DAV:  95    -0.245582964277E+04   -0.98480E-03   -0.30832E-03 14448   0.119E-01    0.937E-01
DAV:  96    -0.245582885447E+04    0.78830E-03   -0.62438E-04 16480   0.470E-02    0.935E-01
DAV:  97    -0.245582876400E+04    0.90478E-04   -0.87468E-05 14696   0.212E-02    0.933E-01
DAV:  98    -0.245582913389E+04   -0.36989E-03   -0.16640E-04 13632   0.238E-02    0.928E-01
DAV:  99    -0.245583165840E+04   -0.25245E-02   -0.27057E-02 14136   0.155E-01    0.890E-01
DAV: 100    -0.245582926894E+04    0.23895E-02   -0.15939E-02 16552   0.115E-01    0.903E-01
DAV: 101    -0.245583644427E+04   -0.71753E-02   -0.12548E-02 15464   0.458E-02    0.934E-01
DAV: 102    -0.245582667960E+04    0.97647E-02   -0.17210E-02 15736   0.453E-02    0.861E-01
DAV: 103    -0.245582221422E+04    0.44654E-02   -0.15261E-02 14072   0.755E-02    0.816E-01
DAV: 104    -0.245583361311E+04   -0.11399E-01   -0.44247E-02 13944   0.220E-01    0.784E-01
DAV: 105    -0.245582895527E+04    0.46578E-02   -0.51692E-03 15208   0.115E-01    0.772E-01
DAV: 106    -0.245582962870E+04   -0.67344E-03   -0.10797E-03 14960   0.762E-02    0.773E-01
DAV: 107    -0.245583583321E+04   -0.62045E-02   -0.26485E-03 13280   0.654E-02    0.792E-01
DAV: 108    -0.245583476774E+04    0.10655E-02   -0.34431E-04 13048   0.610E-02    0.788E-01
DAV: 109    -0.245584896532E+04   -0.14198E-01   -0.20019E-02 13696   0.115E-01    0.776E-01
DAV: 110    -0.245584833273E+04    0.63259E-03   -0.95280E-04 13552   0.575E-02    0.779E-01
DAV: 111    -0.245584640536E+04    0.19274E-02   -0.18372E-03 13576   0.687E-02    0.794E-01
DAV: 112    -0.245584306258E+04    0.33428E-02   -0.49449E-04 13344   0.390E-02    0.779E-01
DAV: 113    -0.245586158392E+04   -0.18521E-01   -0.11718E-02 13224   0.684E-02    0.849E-01
DAV: 114    -0.245583577967E+04    0.25804E-01   -0.10192E-02 13816   0.963E-02    0.727E-01
DAV: 115    -0.245590161200E+04   -0.65832E-01   -0.94787E-02 13824   0.102E-01    0.873E-01
DAV: 116    -0.245590257179E+04   -0.95979E-03   -0.30439E-03 14368   0.717E-02    0.882E-01
DAV: 117    -0.245590717750E+04   -0.46057E-02   -0.42282E-04 16824   0.267E-02    0.883E-01
DAV: 118    -0.245590578579E+04    0.13917E-02   -0.45259E-04 15480   0.271E-02    0.896E-01
DAV: 119    -0.245590585385E+04   -0.68062E-04   -0.78680E-04 13376   0.380E-02    0.877E-01
DAV: 120    -0.245587813038E+04    0.27723E-01   -0.81852E-03 14032   0.491E-02    0.868E-01
DAV: 121    -0.245584781854E+04    0.30312E-01   -0.16571E-02 14616   0.656E-02    0.803E-01
DAV: 122    -0.245584971293E+04   -0.18944E-02   -0.11759E-03 13544   0.384E-02    0.803E-01
DAV: 123    -0.245584860158E+04    0.11114E-02   -0.16912E-04 16352   0.172E-02    0.797E-01
DAV: 124    -0.245581875914E+04    0.29842E-01   -0.22389E-02 14168   0.736E-02    0.646E-01
DAV: 125    -0.245581838829E+04    0.37085E-03   -0.11614E-03 14360   0.411E-02    0.635E-01
DAV: 126    -0.245581585701E+04    0.25313E-02   -0.96302E-04 13360   0.356E-02    0.631E-01
DAV: 127    -0.245581490097E+04    0.95604E-03   -0.33854E-04 13904   0.276E-02    0.625E-01
DAV: 128    -0.245581447292E+04    0.42805E-03   -0.17141E-04 13576   0.366E-02    0.622E-01
DAV: 129    -0.245580123030E+04    0.13243E-01   -0.39516E-02 13592   0.901E-02    0.573E-01
DAV: 130    -0.245580239125E+04   -0.11610E-02   -0.26116E-03 13384   0.815E-02    0.581E-01
DAV: 131    -0.245580069084E+04    0.17004E-02   -0.21040E-03 14104   0.745E-02    0.567E-01
DAV: 132    -0.245579750007E+04    0.31908E-02   -0.49833E-03 13616   0.935E-02    0.588E-01
DAV: 133    -0.245579639043E+04    0.11096E-02   -0.17991E-02 14504   0.102E-01    0.599E-01
DAV: 134    -0.245579686521E+04   -0.47478E-03   -0.35201E-02 14232   0.151E-01    0.630E-01
DAV: 135    -0.245579018288E+04    0.66823E-02   -0.54073E-03 15848   0.786E-02    0.601E-01
DAV: 136    -0.245579216206E+04   -0.19792E-02   -0.19593E-03 14688   0.494E-02    0.612E-01
DAV: 137    -0.245578376128E+04    0.84008E-02   -0.10637E-02 13984   0.871E-02    0.593E-01
DAV: 138    -0.245577501759E+04    0.87437E-02   -0.71008E-03 14920   0.736E-02    0.562E-01
DAV: 139    -0.245577397034E+04    0.10472E-02   -0.92079E-03 14552   0.157E-01    0.458E-01
DAV: 140    -0.245577613090E+04   -0.21606E-02   -0.10372E-02 13824   0.103E-01    0.440E-01
DAV: 141    -0.245578354478E+04   -0.74139E-02   -0.36811E-03 13944   0.687E-02    0.449E-01
DAV: 142    -0.245578293728E+04    0.60750E-03   -0.98739E-04 15480   0.352E-02    0.438E-01
DAV: 143    -0.245578159157E+04    0.13457E-02   -0.41872E-04 13448   0.279E-02    0.441E-01
DAV: 144    -0.245577811689E+04    0.34747E-02   -0.72902E-03 13104   0.742E-02    0.462E-01
DAV: 145    -0.245578543478E+04   -0.73179E-02   -0.31835E-03 14528   0.455E-02    0.495E-01
DAV: 146    -0.245578205254E+04    0.33822E-02   -0.58904E-04 13392   0.306E-02    0.482E-01
DAV: 147    -0.245578261074E+04   -0.55821E-03   -0.14111E-04 12856   0.240E-02    0.485E-01
DAV: 148    -0.245578229588E+04    0.31486E-03   -0.19147E-04 12832   0.255E-02    0.481E-01
DAV: 149    -0.245578593726E+04   -0.36414E-02   -0.14984E-01 14136   0.230E-01    0.335E-01
DAV: 150    -0.245579681402E+04   -0.10877E-01   -0.16434E-02 15344   0.958E-02    0.439E-01
DAV: 151    -0.245580020351E+04   -0.33895E-02   -0.24174E-03 14520   0.778E-02    0.460E-01
DAV: 152    -0.245579932315E+04    0.88036E-03   -0.67044E-04 13712   0.505E-02    0.457E-01
DAV: 153    -0.245580085663E+04   -0.15335E-02   -0.42219E-04 13280   0.563E-02    0.462E-01
DAV: 154    -0.245583705001E+04   -0.36193E-01   -0.53207E-02 13152   0.173E-01    0.694E-01
DAV: 155    -0.245580840370E+04    0.28646E-01   -0.13160E-02 12896   0.101E-01    0.603E-01
DAV: 156    -0.245582182865E+04   -0.13425E-01   -0.64048E-03 13280   0.677E-02    0.661E-01
DAV: 157    -0.245581104230E+04    0.10786E-01   -0.46579E-03 13024   0.718E-02    0.621E-01
DAV: 158    -0.245580840434E+04    0.26380E-02   -0.18614E-03 13448   0.578E-02    0.607E-01
DAV: 159    -0.245580336857E+04    0.50358E-02   -0.28543E-03 13128   0.895E-02    0.561E-01
DAV: 160    -0.245579343066E+04    0.99379E-02   -0.67583E-03 13136   0.804E-02    0.533E-01
DAV: 161    -0.245579219136E+04    0.12393E-02   -0.51053E-04 13200   0.563E-02    0.528E-01
DAV: 162    -0.245579312026E+04   -0.92889E-03   -0.69797E-04 13336   0.562E-02    0.544E-01
DAV: 163    -0.245579555420E+04   -0.24339E-02   -0.43600E-04 12824   0.544E-02    0.549E-01
DAV: 164    -0.245580209027E+04   -0.65361E-02   -0.11792E-02 13160   0.153E-01    0.433E-01
DAV: 165    -0.245581282997E+04   -0.10740E-01   -0.44467E-03 14048   0.677E-02    0.478E-01
DAV: 166    -0.245581195316E+04    0.87681E-03   -0.15600E-03 13056   0.576E-02    0.475E-01
DAV: 167    -0.245581354185E+04   -0.15887E-02   -0.73376E-04 12984   0.377E-02    0.487E-01
DAV: 168    -0.245582969264E+04   -0.16151E-01   -0.19223E-02 13568   0.839E-02    0.549E-01
DAV: 169    -0.245581999468E+04    0.96980E-02   -0.11642E-02 13288   0.799E-02    0.509E-01
DAV: 170    -0.245581937923E+04    0.61545E-03   -0.28649E-03 13320   0.676E-02    0.502E-01
DAV: 171    -0.245583440796E+04   -0.15029E-01   -0.19326E-02 14408   0.732E-02    0.573E-01
DAV: 172    -0.245582988239E+04    0.45256E-02   -0.21387E-03 15672   0.488E-02    0.550E-01
DAV: 173    -0.245582981783E+04    0.64555E-04   -0.56272E-04 13336   0.273E-02    0.550E-01
DAV: 174    -0.245582464646E+04    0.51714E-02   -0.59729E-03 13312   0.796E-02    0.536E-01
DAV: 175    -0.245582128451E+04    0.33619E-02   -0.17663E-03 14072   0.475E-02    0.523E-01
DAV: 176    -0.245582009941E+04    0.11851E-02   -0.10884E-02 13144   0.916E-02    0.531E-01
DAV: 177    -0.245581337523E+04    0.67242E-02   -0.44987E-03 15432   0.670E-02    0.495E-01
DAV: 178    -0.245581195029E+04    0.14249E-02   -0.33412E-03 13216   0.833E-02    0.497E-01
DAV: 179    -0.245581009461E+04    0.18557E-02   -0.72469E-03 14008   0.813E-02    0.466E-01
DAV: 180    -0.245580968132E+04    0.41329E-03   -0.14167E-02 13744   0.108E-01    0.453E-01
DAV: 181    -0.245581122783E+04   -0.15465E-02   -0.20316E-02 14784   0.118E-01    0.430E-01
DAV: 182    -0.245580884738E+04    0.23805E-02   -0.32535E-03 13896   0.810E-02    0.401E-01
DAV: 183    -0.245580605548E+04    0.27919E-02   -0.18855E-03 14152   0.528E-02    0.403E-01
DAV: 184    -0.245580508292E+04    0.97256E-03   -0.45463E-03 13016   0.851E-02    0.422E-01
DAV: 185    -0.245580734583E+04   -0.22629E-02   -0.18723E-03 14272   0.564E-02    0.451E-01
DAV: 186    -0.245580799203E+04   -0.64620E-03   -0.13096E-03 12840   0.699E-02    0.443E-01
DAV: 187    -0.245580719156E+04    0.80047E-03   -0.59050E-04 12936   0.436E-02    0.445E-01
DAV: 188    -0.245581272226E+04   -0.55307E-02   -0.49795E-03 13152   0.974E-02    0.512E-01
DAV: 189    -0.245580169590E+04    0.11026E-01   -0.67547E-02 13880   0.152E-01    0.303E-01
DAV: 190    -0.245580651834E+04   -0.48224E-02   -0.49049E-03 15112   0.930E-02    0.337E-01
DAV: 191    -0.245580218636E+04    0.43320E-02   -0.58375E-03 13936   0.842E-02    0.273E-01
DAV: 192    -0.245580256522E+04   -0.37886E-03   -0.79902E-04 14176   0.749E-02    0.267E-01
DAV: 193    -0.245579854748E+04    0.40177E-02   -0.90873E-03 13456   0.870E-02    0.226E-01
DAV: 194    -0.245579907483E+04   -0.52735E-03   -0.62295E-03 13168   0.871E-02    0.227E-01
DAV: 195    -0.245579670493E+04    0.23699E-02   -0.10390E-03 13552   0.460E-02    0.211E-01
DAV: 196    -0.245579376750E+04    0.29374E-02   -0.35436E-02 13808   0.939E-02    0.110E-01
DAV: 197    -0.245579399324E+04   -0.22574E-03   -0.14928E-03 15104   0.529E-02    0.985E-02
DAV: 198    -0.245579425239E+04   -0.25915E-03   -0.17024E-04 17032   0.178E-02    0.101E-01
DAV: 199    -0.245579310453E+04    0.11479E-02   -0.24642E-03 13872   0.426E-02    0.875E-02
DAV: 200    -0.245579271728E+04    0.38725E-03   -0.61307E-04 13480   0.268E-02
   1 F= -.24557927E+04 E0= -.24557608E+04  d E =-.245579E+04
 curvature:   0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
 trial: gam= 0.00000 g(F)=  0.246E-02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.246E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245579451850E+04   -0.14140E-02   -0.85569E-02 13320   0.654E-01    0.146E-01
DAV:   2    -0.245579550518E+04   -0.98669E-03   -0.63805E-03 14688   0.190E-01    0.115E-01
DAV:   3    -0.245579584707E+04   -0.34189E-03   -0.41284E-03 17024   0.124E-01    0.135E-01
DAV:   4    -0.245579618195E+04   -0.33488E-03   -0.24966E-04 16328   0.356E-02    0.117E-01
DAV:   5    -0.245579624615E+04   -0.64201E-04   -0.57396E-05 19304   0.153E-02    0.122E-01
DAV:   6    -0.245579628249E+04   -0.36332E-04   -0.79534E-06 18512   0.507E-03    0.122E-01
DAV:   7    -0.245579623730E+04    0.45190E-04   -0.12903E-04 15880   0.290E-02    0.115E-01
DAV:   8    -0.245579627130E+04   -0.34008E-04   -0.74420E-05 16632   0.228E-02    0.109E-01
DAV:   9    -0.245579652234E+04   -0.25104E-03   -0.14419E-04 16184   0.320E-02    0.109E-01
DAV:  10    -0.245579744156E+04   -0.91922E-03   -0.35428E-04 14728   0.444E-02    0.111E-01
DAV:  11    -0.245579758152E+04   -0.13996E-03   -0.91225E-05 14824   0.190E-02    0.109E-01
DAV:  12    -0.245579665892E+04    0.92259E-03   -0.21863E-04 13864   0.262E-02    0.108E-01
DAV:  13    -0.245579552313E+04    0.11358E-02   -0.24777E-04 14656   0.353E-02    0.103E-01
DAV:  14    -0.245579402665E+04    0.14965E-02   -0.52560E-04 14688   0.510E-02    0.102E-01
DAV:  15    -0.245579251581E+04    0.15108E-02   -0.79842E-04 15168   0.606E-02    0.939E-02
DAV:  16    -0.245579145117E+04    0.10646E-02   -0.65080E-04 16192   0.536E-02    0.786E-02
DAV:  17    -0.245579065466E+04    0.79652E-03   -0.49559E-04 14248   0.447E-02    0.643E-02
DAV:  18    -0.245579028423E+04    0.37042E-03   -0.52266E-04 15440   0.479E-02    0.527E-02
DAV:  19    -0.245579039439E+04   -0.11016E-03   -0.32516E-04 15808   0.371E-02    0.423E-02
DAV:  20    -0.245579043520E+04   -0.40806E-04   -0.22883E-04 14720   0.315E-02    0.378E-02
DAV:  21    -0.245579043810E+04   -0.29047E-05   -0.22031E-04 14528   0.350E-02    0.325E-02
DAV:  22    -0.245579039050E+04    0.47605E-04   -0.38230E-04 13368   0.509E-02    0.261E-02
DAV:  23    -0.245579058188E+04   -0.19138E-03   -0.93234E-04 13480   0.737E-02    0.256E-02
DAV:  24    -0.245579059873E+04   -0.16857E-04   -0.83726E-04 14096   0.787E-02    0.225E-02
DAV:  25    -0.245579079522E+04   -0.19649E-03   -0.52189E-04 16096   0.598E-02    0.182E-02
DAV:  26    -0.245579072820E+04    0.67022E-04   -0.79812E-04 13696   0.853E-02    0.172E-02
DAV:  27    -0.245579073319E+04   -0.49833E-05   -0.50986E-04 14680   0.698E-02    0.177E-02
DAV:  28    -0.245579060733E+04    0.12586E-03   -0.38473E-04 12992   0.737E-02    0.157E-02
DAV:  29    -0.245579070434E+04   -0.97015E-04   -0.35365E-04 12912   0.666E-02    0.145E-02
DAV:  30    -0.245579046336E+04    0.24098E-03   -0.18182E-03 13400   0.236E-01    0.150E-02
DAV:  31    -0.245579071606E+04   -0.25270E-03   -0.12298E-03 13352   0.146E-01    0.141E-02
DAV:  32    -0.245579060442E+04    0.11164E-03   -0.86365E-04 14248   0.128E-01    0.164E-02
DAV:  33    -0.245579027971E+04    0.32471E-03   -0.38607E-04 13208   0.636E-02    0.239E-02
DAV:  34    -0.245579016017E+04    0.11954E-03   -0.31735E-04 13112   0.730E-02    0.244E-02
DAV:  35    -0.245579009100E+04    0.69171E-04   -0.74954E-04 13000   0.112E-01    0.182E-02
DAV:  36    -0.245578998215E+04    0.10885E-03   -0.91312E-04 12944   0.127E-01    0.216E-02
DAV:  37    -0.245578989087E+04    0.91280E-04   -0.50417E-04 12832   0.891E-02    0.193E-02
DAV:  38    -0.245578953493E+04    0.35594E-03   -0.48514E-04 13472   0.863E-02    0.158E-02
DAV:  39    -0.245578950165E+04    0.33285E-04   -0.41196E-04 13600   0.681E-02    0.110E-02
DAV:  40    -0.245578954298E+04   -0.41332E-04   -0.21308E-04 13552   0.426E-02    0.132E-02
DAV:  41    -0.245578954058E+04    0.24027E-05   -0.65796E-05 13768   0.214E-02    0.100E-02
DAV:  42    -0.245578967754E+04   -0.13696E-03   -0.78057E-05 13600   0.217E-02    0.111E-02
DAV:  43    -0.245578973526E+04   -0.57715E-04   -0.60600E-05 14160   0.191E-02    0.107E-02
DAV:  44    -0.245578985876E+04   -0.12350E-03   -0.97123E-05 13232   0.267E-02    0.757E-03
DAV:  45    -0.245578992150E+04   -0.62742E-04   -0.80569E-05 13448   0.232E-02    0.559E-03
DAV:  46    -0.245579003454E+04   -0.11304E-03   -0.44364E-05 14840   0.113E-02    0.474E-03
DAV:  47    -0.245579013674E+04   -0.10220E-03   -0.11420E-04 13464   0.237E-02    0.366E-03
DAV:  48    -0.245579017569E+04   -0.38950E-04   -0.89445E-05 13256   0.199E-02    0.271E-03
DAV:  49    -0.245579021317E+04   -0.37482E-04   -0.22212E-05 14216   0.945E-03    0.193E-03
DAV:  50    -0.245579022820E+04   -0.15035E-04   -0.22434E-05 13568   0.933E-03    0.123E-03
DAV:  51    -0.245579025359E+04   -0.25392E-04   -0.15271E-05 13448   0.804E-03    0.108E-03
DAV:  52    -0.245579026092E+04   -0.73285E-05   -0.12102E-05 13472   0.890E-03    0.622E-04
DAV:  53    -0.245579027115E+04   -0.10224E-04   -0.11886E-05 13568   0.743E-03    0.116E-03
DAV:  54    -0.245579027366E+04   -0.25149E-05   -0.50295E-06 13184   0.463E-03    0.616E-04
DAV:  55    -0.245579027519E+04   -0.15233E-05   -0.44499E-06 13040   0.447E-03    0.641E-04
DAV:  56    -0.245579027691E+04   -0.17264E-05   -0.52447E-06 13016   0.445E-03    0.775E-04
DAV:  57    -0.245579027754E+04   -0.62826E-06   -0.62947E-06 12928   0.462E-03    0.520E-04
DAV:  58    -0.245579027752E+04    0.16757E-07   -0.90307E-06 12920   0.579E-03    0.268E-04
DAV:  59    -0.245579027752E+04   -0.74942E-09   -0.96699E-06 12880   0.559E-03    0.474E-04
DAV:  60    -0.245579027807E+04   -0.54191E-06   -0.11900E-05 12880   0.607E-03    0.355E-04
DAV:  61    -0.245579027806E+04    0.15134E-08   -0.13503E-05 12880   0.615E-03    0.194E-04
DAV:  62    -0.245579027792E+04    0.14183E-06   -0.15377E-05 12872   0.669E-03    0.195E-04
DAV:  63    -0.245579027815E+04   -0.22527E-06   -0.16311E-05 12848   0.660E-03    0.238E-04
DAV:  64    -0.245579027811E+04    0.35885E-07   -0.18505E-05 12840   0.712E-03    0.131E-04
DAV:  65    -0.245579027819E+04   -0.73422E-07   -0.19215E-05 12856   0.708E-03    0.154E-04
DAV:  66    -0.245579027818E+04    0.80036E-08   -0.20684E-05 12848   0.743E-03    0.148E-04
DAV:  67    -0.245579027839E+04   -0.21592E-06   -0.21843E-05 12856   0.749E-03    0.126E-04
DAV:  68    -0.245579027823E+04    0.16660E-06   -0.23260E-05 12848   0.786E-03    0.875E-05
DAV:  69    -0.245579027835E+04   -0.12349E-06   -0.23328E-05 12824   0.772E-03    0.109E-04
DAV:  70    -0.245579027826E+04    0.90993E-07   -0.24173E-05 12824   0.793E-03    0.840E-05
DAV:  71    -0.245579027838E+04   -0.12286E-06   -0.24437E-05 12824   0.791E-03    0.923E-05
DAV:  72    -0.245579027823E+04    0.15346E-06   -0.25054E-05 12824   0.806E-03    0.702E-05
DAV:  73    -0.245579027838E+04   -0.15063E-06   -0.25068E-05 12808   0.800E-03    0.805E-05
DAV:  74    -0.245579027821E+04    0.16674E-06   -0.25321E-05 12792   0.809E-03    0.652E-05
DAV:  75    -0.245579027835E+04   -0.13842E-06   -0.25183E-05 12792   0.802E-03    0.674E-05
DAV:  76    -0.245579027817E+04    0.17888E-06   -0.25107E-05 12792   0.805E-03    0.648E-05
DAV:  77    -0.245579027833E+04   -0.15484E-06   -0.24862E-05 12792   0.798E-03    0.673E-05
DAV:  78    -0.245579027816E+04    0.16672E-06   -0.24805E-05 12792   0.800E-03    0.656E-05
DAV:  79    -0.245579027829E+04   -0.13421E-06   -0.24539E-05 12792   0.794E-03    0.682E-05
DAV:  80    -0.245579027815E+04    0.14147E-06   -0.24468E-05 12792   0.794E-03    0.654E-05
DAV:  81    -0.245579027825E+04   -0.10157E-06   -0.24254E-05 12792   0.788E-03    0.655E-05
DAV:  82    -0.245579027815E+04    0.10959E-06   -0.24128E-05 12792   0.789E-03    0.648E-05
DAV:  83    -0.245579027827E+04   -0.12656E-06   -0.23970E-05 12792   0.785E-03    0.656E-05
DAV:  84    -0.245579027811E+04    0.16479E-06   -0.23886E-05 12792   0.789E-03    0.647E-05
DAV:  85    -0.245579027826E+04   -0.14789E-06   -0.23790E-05 12792   0.785E-03    0.662E-05
DAV:  86    -0.245579027814E+04    0.11502E-06   -0.23710E-05 12792   0.781E-03    0.650E-05
DAV:  87    -0.245579027823E+04   -0.90353E-07   -0.23638E-05 12792   0.777E-03    0.652E-05
DAV:  88    -0.245579027811E+04    0.11735E-06   -0.23572E-05 12776   0.780E-03    0.648E-05
DAV:  89    -0.245579027825E+04   -0.13358E-06   -0.23564E-05 12776   0.778E-03    0.655E-05
DAV:  90    -0.245579027811E+04    0.13613E-06   -0.23522E-05 12776   0.778E-03    0.647E-05
DAV:  91    -0.245579027823E+04   -0.11588E-06   -0.23568E-05 12776   0.775E-03    0.648E-05
DAV:  92    -0.245579027811E+04    0.11939E-06   -0.23504E-05 12776   0.777E-03    0.647E-05
DAV:  93    -0.245579027824E+04   -0.12817E-06   -0.23525E-05 12776   0.775E-03    0.649E-05
DAV:  94    -0.245579027812E+04    0.11227E-06   -0.23483E-05 12776   0.774E-03    0.648E-05
DAV:  95    -0.245579027824E+04   -0.11711E-06   -0.23588E-05 12776   0.773E-03    0.652E-05
DAV:  96    -0.245579027811E+04    0.13413E-06   -0.23598E-05 12776   0.776E-03    0.647E-05
DAV:  97    -0.245579027824E+04   -0.13886E-06   -0.23717E-05 12776   0.778E-03    0.649E-05
DAV:  98    -0.245579027813E+04    0.11695E-06   -0.23659E-05 12776   0.778E-03    0.649E-05
DAV:  99    -0.245579027824E+04   -0.11350E-06   -0.23792E-05 12776   0.776E-03    0.648E-05
DAV: 100    -0.245579027812E+04    0.11920E-06   -0.23790E-05 12776   0.779E-03    0.650E-05
DAV: 101    -0.245579027824E+04   -0.11842E-06   -0.23967E-05 12776   0.778E-03    0.651E-05
DAV: 102    -0.245579027811E+04    0.12601E-06   -0.23906E-05 12776   0.780E-03    0.648E-05
DAV: 103    -0.245579027825E+04   -0.13284E-06   -0.24064E-05 12776   0.780E-03    0.650E-05
DAV: 104    -0.245579027812E+04    0.12575E-06   -0.24016E-05 12776   0.781E-03    0.653E-05
DAV: 105    -0.245579027826E+04   -0.13510E-06   -0.24246E-05 12776   0.783E-03    0.651E-05
DAV: 106    -0.245579027814E+04    0.12031E-06   -0.24185E-05 12776   0.783E-03    0.656E-05
DAV: 107    -0.245579027827E+04   -0.13720E-06   -0.24405E-05 12776   0.782E-03    0.653E-05
DAV: 108    -0.245579027813E+04    0.14358E-06   -0.24314E-05 12776   0.783E-03    0.652E-05
DAV: 109    -0.245579027829E+04   -0.16065E-06   -0.24543E-05 12776   0.784E-03    0.648E-05
DAV: 110    -0.245579027818E+04    0.11116E-06   -0.24473E-05 12776   0.783E-03    0.655E-05
DAV: 111    -0.245579027829E+04   -0.10562E-06   -0.24738E-05 12776   0.785E-03    0.652E-05
DAV: 112    -0.245579027815E+04    0.13903E-06   -0.24603E-05 12776   0.785E-03    0.656E-05
DAV: 113    -0.245579027830E+04   -0.15301E-06   -0.24872E-05 12776   0.787E-03    0.654E-05
DAV: 114    -0.245579027818E+04    0.11620E-06   -0.24721E-05 12776   0.787E-03    0.656E-05
DAV: 115    -0.245579027829E+04   -0.10661E-06   -0.24978E-05 12776   0.788E-03    0.654E-05
DAV: 116    -0.245579027817E+04    0.12188E-06   -0.24794E-05 12776   0.787E-03    0.654E-05
DAV: 117    -0.245579027830E+04   -0.13274E-06   -0.25066E-05 12776   0.789E-03    0.655E-05
DAV: 118    -0.245579027816E+04    0.13561E-06   -0.24866E-05 12776   0.788E-03    0.656E-05
DAV: 119    -0.245579027831E+04   -0.14708E-06   -0.25155E-05 12776   0.789E-03    0.657E-05
DAV: 120    -0.245579027820E+04    0.11156E-06   -0.24946E-05 12776   0.789E-03    0.654E-05
DAV: 121    -0.245579027829E+04   -0.93460E-07   -0.25231E-05 12776   0.791E-03    0.662E-05
DAV: 122    -0.245579027818E+04    0.11686E-06   -0.24985E-05 12776   0.789E-03    0.649E-05
DAV: 123    -0.245579027830E+04   -0.12591E-06   -0.25292E-05 12776   0.792E-03    0.656E-05
DAV: 124    -0.245579027819E+04    0.11775E-06   -0.25058E-05 12776   0.790E-03    0.653E-05
DAV: 125    -0.245579027831E+04   -0.12299E-06   -0.25395E-05 12776   0.792E-03    0.662E-05
DAV: 126    -0.245579027818E+04    0.13119E-06   -0.25132E-05 12776   0.791E-03    0.653E-05
DAV: 127    -0.245579027832E+04   -0.14142E-06   -0.25419E-05 12776   0.794E-03    0.664E-05
DAV: 128    -0.245579027821E+04    0.10734E-06   -0.25137E-05 12776   0.791E-03    0.665E-05
DAV: 129    -0.245579027830E+04   -0.91452E-07   -0.25468E-05 12776   0.794E-03    0.660E-05
DAV: 130    -0.245579027820E+04    0.10566E-06   -0.25191E-05 12776   0.792E-03    0.661E-05
DAV: 131    -0.245579027830E+04   -0.10265E-06   -0.25474E-05 12776   0.793E-03    0.656E-05
DAV: 132    -0.245579027821E+04    0.94071E-07   -0.25199E-05 12776   0.791E-03    0.661E-05
DAV: 133    -0.245579027834E+04   -0.13042E-06   -0.25514E-05 12776   0.794E-03    0.654E-05
DAV: 134    -0.245579027821E+04    0.13068E-06   -0.25237E-05 12776   0.793E-03    0.670E-05
DAV: 135    -0.245579027832E+04   -0.11553E-06   -0.25571E-05 12776   0.794E-03    0.658E-05
DAV: 136    -0.245579027819E+04    0.12702E-06   -0.25260E-05 12776   0.792E-03    0.664E-05
DAV: 137    -0.245579027834E+04   -0.14514E-06   -0.25569E-05 12776   0.794E-03    0.649E-05
DAV: 138    -0.245579027822E+04    0.11890E-06   -0.25297E-05 12776   0.792E-03    0.669E-05
DAV: 139    -0.245579027832E+04   -0.97629E-07   -0.25639E-05 12776   0.795E-03    0.652E-05
DAV: 140    -0.245579027821E+04    0.10913E-06   -0.25331E-05 12776   0.792E-03    0.670E-05
DAV: 141    -0.245579027832E+04   -0.10808E-06   -0.25644E-05 12776   0.795E-03    0.654E-05
DAV: 142    -0.245579027821E+04    0.10280E-06   -0.25340E-05 12776   0.793E-03    0.672E-05
DAV: 143    -0.245579027832E+04   -0.10469E-06   -0.25653E-05 12776   0.795E-03    0.652E-05
DAV: 144    -0.245579027821E+04    0.10447E-06   -0.25350E-05 12776   0.793E-03    0.668E-05
DAV: 145    -0.245579027831E+04   -0.98356E-07   -0.25664E-05 12776   0.796E-03    0.656E-05
DAV: 146    -0.245579027821E+04    0.97411E-07   -0.25338E-05 12776   0.794E-03    0.664E-05
DAV: 147    -0.245579027834E+04   -0.12056E-06   -0.25635E-05 12776   0.795E-03    0.656E-05
DAV: 148    -0.245579027821E+04    0.12341E-06   -0.25312E-05 12776   0.792E-03    0.668E-05
DAV: 149    -0.245579027833E+04   -0.11473E-06   -0.25642E-05 12776   0.795E-03    0.656E-05
DAV: 150    -0.245579027819E+04    0.13655E-06   -0.25310E-05 12776   0.793E-03    0.661E-05
DAV: 151    -0.245579027832E+04   -0.13465E-06   -0.25603E-05 12776   0.795E-03    0.656E-05
DAV: 152    -0.245579027820E+04    0.12540E-06   -0.25277E-05 12776   0.792E-03    0.669E-05
DAV: 153    -0.245579027832E+04   -0.11877E-06   -0.25605E-05 12776   0.795E-03    0.653E-05
DAV: 154    -0.245579027819E+04    0.12355E-06   -0.25284E-05 12776   0.792E-03    0.670E-05
DAV: 155    -0.245579027833E+04   -0.13131E-06   -0.25620E-05 12776   0.794E-03    0.652E-05
DAV: 156    -0.245579027820E+04    0.12256E-06   -0.25292E-05 12776   0.792E-03    0.657E-05
DAV: 157    -0.245579027830E+04   -0.97098E-07   -0.25584E-05 12776   0.794E-03    0.668E-05
DAV: 158    -0.245579027820E+04    0.10370E-06   -0.25221E-05 12776   0.791E-03    0.663E-05
DAV: 159    -0.245579027831E+04   -0.11122E-06   -0.25518E-05 12776   0.793E-03    0.651E-05
DAV: 160    -0.245579027820E+04    0.11244E-06   -0.25203E-05 12776   0.793E-03    0.664E-05
DAV: 161    -0.245579027832E+04   -0.12869E-06   -0.25543E-05 12776   0.796E-03    0.657E-05
DAV: 162    -0.245579027819E+04    0.13438E-06   -0.25180E-05 12776   0.792E-03    0.661E-05
DAV: 163    -0.245579027832E+04   -0.12667E-06   -0.25483E-05 12776   0.794E-03    0.653E-05
DAV: 164    -0.245579027821E+04    0.10333E-06   -0.25136E-05 12776   0.790E-03    0.662E-05
DAV: 165    -0.245579027831E+04   -0.95628E-07   -0.25464E-05 12776   0.793E-03    0.656E-05
DAV: 166    -0.245579027821E+04    0.10257E-06   -0.25112E-05 12776   0.791E-03    0.658E-05
DAV: 167    -0.245579027832E+04   -0.11265E-06   -0.25421E-05 12776   0.792E-03    0.661E-05
DAV: 168    -0.245579027819E+04    0.12851E-06   -0.25070E-05 12776   0.790E-03    0.652E-05
DAV: 169    -0.245579027829E+04   -0.95730E-07   -0.25373E-05 12776   0.792E-03    0.662E-05
DAV: 170    -0.245579027819E+04    0.98240E-07   -0.24992E-05 12776   0.789E-03    0.660E-05
DAV: 171    -0.245579027829E+04   -0.10415E-06   -0.25331E-05 12776   0.791E-03    0.654E-05
DAV: 172    -0.245579027819E+04    0.10303E-06   -0.24999E-05 12776   0.789E-03    0.655E-05
DAV: 173    -0.245579027830E+04   -0.10843E-06   -0.25310E-05 12776   0.791E-03    0.664E-05
DAV: 174    -0.245579027819E+04    0.10560E-06   -0.24936E-05 12776   0.788E-03    0.658E-05
DAV: 175    -0.245579027831E+04   -0.11587E-06   -0.25243E-05 12776   0.790E-03    0.659E-05
DAV: 176    -0.245579027818E+04    0.12381E-06   -0.24889E-05 12776   0.787E-03    0.656E-05
DAV: 177    -0.245579027827E+04   -0.85769E-07   -0.25190E-05 12776   0.788E-03    0.663E-05
DAV: 178    -0.245579027819E+04    0.79308E-07   -0.24832E-05 12776   0.785E-03    0.657E-05
DAV: 179    -0.245579027830E+04   -0.11130E-06   -0.25140E-05 12776   0.788E-03    0.667E-05
DAV: 180    -0.245579027817E+04    0.13416E-06   -0.24783E-05 12776   0.787E-03    0.654E-05
DAV: 181    -0.245579027828E+04   -0.11120E-06   -0.25057E-05 12776   0.786E-03    0.666E-05
DAV: 182    -0.245579027816E+04    0.11707E-06   -0.24709E-05 12776   0.784E-03    0.656E-05
DAV: 183    -0.245579027828E+04   -0.12148E-06   -0.25020E-05 12776   0.786E-03    0.663E-05
DAV: 184    -0.245579027819E+04    0.95293E-07   -0.24664E-05 12776   0.784E-03    0.649E-05
DAV: 185    -0.245579027826E+04   -0.71632E-07   -0.24950E-05 12776   0.785E-03    0.665E-05
DAV: 186    -0.245579027816E+04    0.96210E-07   -0.24600E-05 12776   0.782E-03    0.657E-05
DAV: 187    -0.245579027827E+04   -0.10864E-06   -0.24926E-05 12776   0.785E-03    0.665E-05
DAV: 188    -0.245579027817E+04    0.10218E-06   -0.24585E-05 12776   0.782E-03    0.651E-05
DAV: 189    -0.245579027825E+04   -0.83441E-07   -0.24872E-05 12776   0.783E-03    0.658E-05
DAV: 190    -0.245579027817E+04    0.85616E-07   -0.24555E-05 12776   0.783E-03    0.654E-05
DAV: 191    -0.245579027826E+04   -0.90025E-07   -0.24887E-05 12776   0.786E-03    0.661E-05
DAV: 192    -0.245579027817E+04    0.90979E-07   -0.24539E-05 12768   0.782E-03    0.653E-05
DAV: 193    -0.245579027825E+04   -0.88192E-07   -0.24832E-05 12776   0.783E-03    0.668E-05
DAV: 194    -0.245579027816E+04    0.92368E-07   -0.24500E-05 12760   0.781E-03    0.656E-05
DAV: 195    -0.245579027827E+04   -0.10726E-06   -0.24795E-05 12760   0.782E-03    0.660E-05
DAV: 196    -0.245579027814E+04    0.12477E-06   -0.24495E-05 12760   0.782E-03    0.653E-05
DAV: 197    -0.245579027828E+04   -0.13277E-06   -0.24797E-05 12760   0.785E-03    0.664E-05
DAV: 198    -0.245579027814E+04    0.13672E-06   -0.24456E-05 12760   0.781E-03    0.655E-05
DAV: 199    -0.245579027828E+04   -0.13700E-06   -0.24760E-05 12760   0.783E-03    0.660E-05
DAV: 200    -0.245579027817E+04    0.10489E-06   -0.24454E-05 12760   0.782E-03
   2 F= -.24557903E+04 E0= -.24557588E+04  d E =0.243911E-02
 trial-energy change:    0.002439  1 .order   -0.002092   -0.002464   -0.001719
 step:   3.3070(harm=  3.3070)  dis= 0.00777  next Energy= -2455.796792 (dE=-0.407E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245579079847E+04   -0.52020E-03   -0.45511E-01 13064   0.151E+00    0.269E-01
DAV:   2    -0.245579360196E+04   -0.28035E-02   -0.25717E-02 14136   0.342E-01    0.153E-01
DAV:   3    -0.245579321678E+04    0.38518E-03   -0.51691E-03 18304   0.135E-01    0.130E-01
DAV:   4    -0.245579335821E+04   -0.14143E-03   -0.20963E-03 16096   0.879E-02    0.667E-02
DAV:   5    -0.245579314503E+04    0.21318E-03   -0.65892E-04 16712   0.618E-02    0.614E-02
DAV:   6    -0.245579316761E+04   -0.22578E-04   -0.41745E-04 16184   0.462E-02    0.253E-02
DAV:   7    -0.245579311842E+04    0.49184E-04   -0.92840E-05 15744   0.221E-02    0.174E-02
DAV:   8    -0.245579311527E+04    0.31523E-05   -0.10291E-04 15040   0.220E-02    0.139E-02
DAV:   9    -0.245579308421E+04    0.31054E-04   -0.82167E-05 14080   0.179E-02    0.109E-02
DAV:  10    -0.245579307224E+04    0.11971E-04   -0.13438E-04 13232   0.230E-02    0.107E-02
DAV:  11    -0.245579307977E+04   -0.75239E-05   -0.17722E-04 13408   0.256E-02    0.840E-03
DAV:  12    -0.245579312924E+04   -0.49473E-04   -0.51859E-05 13960   0.158E-02    0.625E-03
DAV:  13    -0.245579314164E+04   -0.12403E-04   -0.55215E-05 13792   0.155E-02    0.442E-03
DAV:  14    -0.245579317990E+04   -0.38262E-04   -0.73567E-05 13808   0.152E-02    0.512E-03
DAV:  15    -0.245579320943E+04   -0.29521E-04   -0.33139E-05 13856   0.104E-02    0.366E-03
DAV:  16    -0.245579319890E+04    0.10528E-04   -0.46835E-05 13312   0.113E-02    0.319E-03
DAV:  17    -0.245579318438E+04    0.14512E-04   -0.54752E-05 13184   0.132E-02    0.326E-03
DAV:  18    -0.245579319693E+04   -0.12548E-04   -0.63694E-05 13160   0.133E-02    0.392E-03
DAV:  19    -0.245579322194E+04   -0.25008E-04   -0.72775E-05 12920   0.135E-02    0.418E-03
DAV:  20    -0.245579322560E+04   -0.36620E-05   -0.70001E-05 12800   0.134E-02    0.401E-03
DAV:  21    -0.245579322369E+04    0.19118E-05   -0.73043E-05 12792   0.134E-02    0.395E-03
DAV:  22    -0.245579321871E+04    0.49799E-05   -0.11230E-04 12800   0.168E-02    0.385E-03
DAV:  23    -0.245579320440E+04    0.14311E-04   -0.10413E-04 13104   0.164E-02    0.405E-03
DAV:  24    -0.245579322848E+04   -0.24077E-04   -0.12750E-04 12816   0.193E-02    0.449E-03
DAV:  25    -0.245579318304E+04    0.45434E-04   -0.21425E-04 13280   0.227E-02    0.755E-03
DAV:  26    -0.245579317680E+04    0.62442E-05   -0.39266E-05 13264   0.933E-03    0.112E-02
DAV:  27    -0.245579317075E+04    0.60464E-05   -0.67182E-06 15936   0.402E-03    0.132E-02
DAV:  28    -0.245579317206E+04   -0.13034E-05   -0.15580E-06 13752   0.204E-03    0.139E-02
DAV:  29    -0.245579317607E+04   -0.40093E-05   -0.13651E-06 12072   0.213E-03    0.136E-02
DAV:  30    -0.245579319696E+04   -0.20891E-04   -0.35979E-05 13232   0.101E-02    0.157E-02
DAV:  31    -0.245579322508E+04   -0.28122E-04   -0.20050E-05 14104   0.657E-03    0.165E-02
DAV:  32    -0.245579322363E+04    0.14448E-05   -0.64201E-06 13304   0.364E-03    0.171E-02
DAV:  33    -0.245579322257E+04    0.10673E-05   -0.80587E-07 14936   0.141E-03    0.172E-02
DAV:  34    -0.245579322455E+04   -0.19823E-05   -0.29263E-07 11728   0.121E-03    0.174E-02
DAV:  35    -0.245579322282E+04    0.17296E-05   -0.10172E-07 11528   0.854E-04    0.173E-02
DAV:  36    -0.245579321540E+04    0.74194E-05   -0.25321E-05 13064   0.707E-03    0.187E-02
DAV:  37    -0.245579319041E+04    0.24995E-04   -0.10618E-05 13392   0.436E-03    0.191E-02
DAV:  38    -0.245579318644E+04    0.39623E-05   -0.11511E-06 13952   0.175E-03    0.192E-02
DAV:  39    -0.245579318501E+04    0.14314E-05   -0.18971E-06 12280   0.235E-03    0.200E-02
DAV:  40    -0.245579318698E+04   -0.19684E-05   -0.22085E-06 12584   0.266E-03    0.200E-02
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DAV: 195    -0.245579328939E+04    0.83404E-06   -0.19623E-04 12768   0.206E-02    0.120E-04
DAV: 196    -0.245579329022E+04   -0.82950E-06   -0.19288E-04 12768   0.205E-02    0.140E-04
DAV: 197    -0.245579328939E+04    0.83376E-06   -0.19614E-04 12768   0.206E-02    0.122E-04
DAV: 198    -0.245579329021E+04   -0.82800E-06   -0.19281E-04 12768   0.205E-02    0.140E-04
DAV: 199    -0.245579328939E+04    0.82505E-06   -0.19609E-04 12768   0.206E-02    0.123E-04
DAV: 200    -0.245579329021E+04   -0.81756E-06   -0.19278E-04 12768   0.205E-02
   3 F= -.24557933E+04 E0= -.24557618E+04  d E =-.572926E-03
 curvature:  -1.65 expect dE=-0.239E-02 dE for cont linesearch -0.562E-03
 ZBRENT: increasing intervall
 opt :   7.9209  next Energy= -2455.793805 (dE=-0.109E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245578383030E+04    0.94591E-02   -0.18181E+00 13136   0.302E+00    0.534E-01
DAV:   2    -0.245579493913E+04   -0.11109E-01   -0.10314E-01 14352   0.683E-01    0.311E-01
DAV:   3    -0.245579410593E+04    0.83320E-03   -0.21599E-02 18432   0.271E-01    0.262E-01
DAV:   4    -0.245579405342E+04    0.52510E-04   -0.82272E-03 16144   0.170E-01    0.134E-01
DAV:   5    -0.245579365318E+04    0.40024E-03   -0.29370E-03 16936   0.127E-01    0.131E-01
DAV:   6    -0.245579348016E+04    0.17302E-03   -0.17608E-03 15528   0.944E-02    0.480E-02
DAV:   7    -0.245579334931E+04    0.13086E-03   -0.54916E-04 14552   0.482E-02    0.333E-02
DAV:   8    -0.245579331976E+04    0.29545E-04   -0.45888E-04 15152   0.432E-02    0.251E-02
DAV:   9    -0.245579326527E+04    0.54488E-04   -0.35270E-04 14312   0.340E-02    0.178E-02
DAV:  10    -0.245579329307E+04   -0.27801E-04   -0.22964E-04 13880   0.287E-02    0.171E-02
DAV:  11    -0.245579332842E+04   -0.35349E-04   -0.22440E-04 13736   0.294E-02    0.128E-02
DAV:  12    -0.245579336722E+04   -0.38797E-04   -0.14996E-04 13992   0.234E-02    0.100E-02
DAV:  13    -0.245579337304E+04   -0.58164E-05   -0.18373E-04 13696   0.256E-02    0.841E-03
DAV:  14    -0.245579341569E+04   -0.42651E-04   -0.17359E-04 13912   0.227E-02    0.983E-03
DAV:  15    -0.245579347321E+04   -0.57518E-04   -0.11874E-04 13848   0.181E-02    0.700E-03
DAV:  16    -0.245579346401E+04    0.91953E-05   -0.16798E-04 13400   0.212E-02    0.575E-03
DAV:  17    -0.245579346983E+04   -0.58221E-05   -0.16113E-04 13400   0.204E-02    0.633E-03
DAV:  18    -0.245579349603E+04   -0.26198E-04   -0.16763E-04 13840   0.196E-02    0.686E-03
DAV:  19    -0.245579352092E+04   -0.24889E-04   -0.17624E-04 13144   0.198E-02    0.696E-03
DAV:  20    -0.245579351595E+04    0.49687E-05   -0.17716E-04 12832   0.198E-02    0.686E-03
DAV:  21    -0.245579351186E+04    0.40902E-05   -0.13298E-04 13136   0.173E-02    0.673E-03
DAV:  22    -0.245579350724E+04    0.46239E-05   -0.14724E-04 12832   0.181E-02    0.677E-03
DAV:  23    -0.245579350797E+04   -0.73791E-06   -0.13840E-04 12832   0.174E-02    0.677E-03
DAV:  24    -0.245579349796E+04    0.10018E-04   -0.16401E-04 12968   0.198E-02    0.715E-03
DAV:  25    -0.245579351758E+04   -0.19626E-04   -0.22999E-04 13008   0.232E-02    0.667E-03
DAV:  26    -0.245579351019E+04    0.73896E-05   -0.22672E-04 12784   0.225E-02    0.667E-03
DAV:  27    -0.245579349842E+04    0.11773E-04   -0.10567E-04 12904   0.164E-02    0.780E-03
DAV:  28    -0.245579351169E+04   -0.13273E-04   -0.10087E-04 13128   0.177E-02    0.837E-03
DAV:  29    -0.245579350025E+04    0.11439E-04   -0.66505E-05 13464   0.140E-02    0.683E-03
DAV:  30    -0.245579342372E+04    0.76528E-04   -0.12002E-04 13200   0.196E-02    0.726E-03
DAV:  31    -0.245579343871E+04   -0.14981E-04   -0.82873E-05 13400   0.176E-02    0.925E-03
DAV:  32    -0.245579348569E+04   -0.46983E-04   -0.67814E-05 14392   0.166E-02    0.553E-03
DAV:  33    -0.245579359611E+04   -0.11042E-03   -0.37872E-04 13280   0.312E-02    0.421E-03
DAV:  34    -0.245579362665E+04   -0.30541E-04   -0.14629E-04 13560   0.215E-02    0.693E-03
DAV:  35    -0.245579361377E+04    0.12873E-04   -0.88415E-05 13304   0.153E-02    0.435E-03
DAV:  36    -0.245579364456E+04   -0.30788E-04   -0.70850E-05 12984   0.149E-02    0.337E-03
DAV:  37    -0.245579364460E+04   -0.40884E-07   -0.24101E-04 12968   0.306E-02    0.294E-03
DAV:  38    -0.245579364207E+04    0.25366E-05   -0.12198E-04 13000   0.187E-02    0.238E-03
DAV:  39    -0.245579364067E+04    0.13918E-05   -0.87412E-05 12872   0.149E-02    0.869E-04
DAV:  40    -0.245579364495E+04   -0.42805E-05   -0.98310E-05 12888   0.160E-02    0.454E-04
DAV:  41    -0.245579364909E+04   -0.41333E-05   -0.12323E-04 12880   0.170E-02    0.640E-04
DAV:  42    -0.245579364997E+04   -0.88118E-06   -0.13646E-04 12792   0.177E-02    0.359E-04
DAV:  43    -0.245579365269E+04   -0.27264E-05   -0.16871E-04 12824   0.199E-02    0.500E-04
DAV:  44    -0.245579365385E+04   -0.11516E-05   -0.19685E-04 12784   0.213E-02    0.176E-04
DAV:  45    -0.245579365533E+04   -0.14795E-05   -0.21938E-04 12800   0.223E-02    0.279E-04
DAV:  46    -0.245579365566E+04   -0.33712E-06   -0.23340E-04 12800   0.229E-02    0.225E-04
DAV:  47    -0.245579365620E+04   -0.53547E-06   -0.24349E-04 12784   0.233E-02    0.111E-04
DAV:  48    -0.245579365676E+04   -0.56230E-06   -0.24964E-04 12792   0.237E-02    0.120E-04
DAV:  49    -0.245579365674E+04    0.21850E-07   -0.25625E-04 12784   0.239E-02    0.122E-04
DAV:  50    -0.245579365802E+04   -0.12782E-05   -0.26517E-04 12784   0.244E-02    0.177E-04
DAV:  51    -0.245579365695E+04    0.10653E-05   -0.27132E-04 12784   0.246E-02    0.831E-05
DAV:  52    -0.245579365858E+04   -0.16240E-05   -0.27408E-04 12784   0.247E-02    0.157E-04
DAV:  53    -0.245579365702E+04    0.15582E-05   -0.27730E-04 12784   0.248E-02    0.154E-04
DAV:  54    -0.245579365909E+04   -0.20722E-05   -0.27965E-04 12784   0.249E-02    0.120E-04
DAV:  55    -0.245579365701E+04    0.20781E-05   -0.28173E-04 12784   0.250E-02    0.187E-04
DAV:  56    -0.245579365938E+04   -0.23654E-05   -0.28272E-04 12784   0.250E-02    0.865E-05
DAV:  57    -0.245579365698E+04    0.23935E-05   -0.28444E-04 12784   0.251E-02    0.156E-04
DAV:  58    -0.245579365957E+04   -0.25897E-05   -0.28473E-04 12784   0.251E-02    0.176E-04
DAV:  59    -0.245579365687E+04    0.27038E-05   -0.28585E-04 12784   0.251E-02    0.130E-04
DAV:  60    -0.245579365976E+04   -0.28944E-05   -0.28618E-04 12784   0.251E-02    0.201E-04
DAV:  61    -0.245579365682E+04    0.29477E-05   -0.28740E-04 12784   0.252E-02    0.135E-04
DAV:  62    -0.245579365999E+04   -0.31771E-05   -0.28829E-04 12784   0.252E-02    0.262E-04
DAV:  63    -0.245579365686E+04    0.31294E-05   -0.29026E-04 12784   0.254E-02    0.920E-05
DAV:  64    -0.245579366007E+04   -0.32066E-05   -0.28996E-04 12784   0.253E-02    0.285E-04
DAV:  65    -0.245579365693E+04    0.31457E-05   -0.29233E-04 12784   0.255E-02    0.704E-05
DAV:  66    -0.245579366011E+04   -0.31842E-05   -0.29126E-04 12784   0.254E-02    0.320E-04
DAV:  67    -0.245579365697E+04    0.31346E-05   -0.29348E-04 12784   0.256E-02    0.513E-05
DAV:  68    -0.245579366008E+04   -0.31019E-05   -0.29178E-04 12768   0.254E-02    0.328E-04
DAV:  69    -0.245579365704E+04    0.30338E-05   -0.29413E-04 12768   0.256E-02    0.515E-05
DAV:  70    -0.245579366006E+04   -0.30199E-05   -0.29241E-04 12768   0.254E-02    0.318E-04
DAV:  71    -0.245579365710E+04    0.29647E-05   -0.29473E-04 12768   0.257E-02    0.537E-05
DAV:  72    -0.245579366001E+04   -0.29154E-05   -0.29258E-04 12768   0.255E-02    0.311E-04
DAV:  73    -0.245579365712E+04    0.28925E-05   -0.29431E-04 12768   0.257E-02    0.509E-05
DAV:  74    -0.245579365987E+04   -0.27534E-05   -0.29130E-04 12768   0.254E-02    0.303E-04
DAV:  75    -0.245579365711E+04    0.27690E-05   -0.29269E-04 12768   0.256E-02    0.515E-05
DAV:  76    -0.245579365972E+04   -0.26119E-05   -0.28936E-04 12768   0.253E-02    0.302E-04
DAV:  77    -0.245579365708E+04    0.26348E-05   -0.29046E-04 12768   0.255E-02    0.525E-05
DAV:  78    -0.245579365954E+04   -0.24532E-05   -0.28700E-04 12768   0.252E-02    0.278E-04
DAV:  79    -0.245579365706E+04    0.24757E-05   -0.28782E-04 12768   0.254E-02    0.528E-05
DAV:  80    -0.245579365935E+04   -0.22888E-05   -0.28445E-04 12768   0.251E-02    0.268E-04
DAV:  81    -0.245579365701E+04    0.23412E-05   -0.28511E-04 12768   0.253E-02    0.542E-05
DAV:  82    -0.245579365918E+04   -0.21695E-05   -0.28191E-04 12768   0.250E-02    0.258E-04
DAV:  83    -0.245579365697E+04    0.22084E-05   -0.28231E-04 12768   0.252E-02    0.558E-05
DAV:  84    -0.245579365895E+04   -0.19789E-05   -0.27916E-04 12768   0.249E-02    0.248E-04
DAV:  85    -0.245579365692E+04    0.20237E-05   -0.27919E-04 12768   0.250E-02    0.565E-05
DAV:  86    -0.245579365876E+04   -0.18347E-05   -0.27654E-04 12768   0.248E-02    0.235E-04
DAV:  87    -0.245579365687E+04    0.18921E-05   -0.27615E-04 12768   0.249E-02    0.593E-05
DAV:  88    -0.245579365862E+04   -0.17546E-05   -0.27422E-04 12768   0.247E-02    0.209E-04
DAV:  89    -0.245579365681E+04    0.18078E-05   -0.27346E-04 12768   0.248E-02    0.618E-05
DAV:  90    -0.245579365850E+04   -0.16839E-05   -0.27224E-04 12768   0.246E-02    0.195E-04
DAV:  91    -0.245579365677E+04    0.17311E-05   -0.27125E-04 12768   0.247E-02    0.624E-05
DAV:  92    -0.245579365840E+04   -0.16362E-05   -0.27082E-04 12768   0.246E-02    0.182E-04
DAV:  93    -0.245579365673E+04    0.16671E-05   -0.26959E-04 12768   0.246E-02    0.601E-05
DAV:  94    -0.245579365832E+04   -0.15853E-05   -0.26948E-04 12768   0.245E-02    0.173E-04
DAV:  95    -0.245579365673E+04    0.15938E-05   -0.26822E-04 12768   0.246E-02    0.592E-05
DAV:  96    -0.245579365822E+04   -0.14936E-05   -0.26866E-04 12768   0.245E-02    0.153E-04
DAV:  97    -0.245579365676E+04    0.14632E-05   -0.26731E-04 12768   0.245E-02    0.587E-05
DAV:  98    -0.245579365821E+04   -0.14550E-05   -0.26895E-04 12768   0.245E-02    0.140E-04
DAV:  99    -0.245579365684E+04    0.13727E-05   -0.26769E-04 12768   0.245E-02    0.599E-05
DAV: 100    -0.245579365818E+04   -0.13393E-05   -0.26961E-04 12768   0.246E-02    0.123E-04
DAV: 101    -0.245579365696E+04    0.12153E-05   -0.26827E-04 12768   0.246E-02    0.676E-05
DAV: 102    -0.245579365857E+04   -0.16076E-05   -0.27634E-04 12768   0.249E-02    0.107E-04
DAV: 103    -0.245579365711E+04    0.14649E-05   -0.27481E-04 12768   0.249E-02    0.962E-05
DAV: 104    -0.245579365864E+04   -0.15298E-05   -0.27884E-04 12768   0.251E-02    0.101E-04
DAV: 105    -0.245579365739E+04    0.12426E-05   -0.27852E-04 12768   0.251E-02    0.109E-04
DAV: 106    -0.245579365875E+04   -0.13546E-05   -0.28342E-04 12768   0.254E-02    0.965E-05
DAV: 107    -0.245579365770E+04    0.10462E-05   -0.28257E-04 12768   0.254E-02    0.140E-04
DAV: 108    -0.245579365888E+04   -0.11801E-05   -0.28808E-04 12768   0.257E-02    0.127E-04
DAV: 109    -0.245579365815E+04    0.73354E-06   -0.28859E-04 12768   0.257E-02    0.173E-04
DAV: 110    -0.245579365885E+04   -0.70438E-06   -0.29238E-04 12768   0.259E-02    0.144E-04
DAV: 111    -0.245579365838E+04    0.47502E-06   -0.29066E-04 12768   0.258E-02    0.168E-04
DAV: 112    -0.245579365891E+04   -0.53033E-06   -0.29539E-04 12768   0.261E-02    0.187E-04
DAV: 113    -0.245579365865E+04    0.25690E-06   -0.29381E-04 12768   0.260E-02    0.236E-04
DAV: 114    -0.245579365866E+04   -0.10106E-07   -0.29557E-04 12768   0.261E-02    0.234E-04
DAV: 115    -0.245579365863E+04    0.28180E-07   -0.29139E-04 12768   0.259E-02    0.223E-04
DAV: 116    -0.245579365838E+04    0.25222E-06   -0.29204E-04 12768   0.259E-02    0.250E-04
DAV: 117    -0.245579365853E+04   -0.14563E-06   -0.28696E-04 12768   0.258E-02    0.228E-04
DAV: 118    -0.245579365831E+04    0.21535E-06   -0.29023E-04 12768   0.259E-02    0.295E-04
DAV: 119    -0.245579365833E+04   -0.19791E-07   -0.28476E-04 12768   0.257E-02    0.223E-04
DAV: 120    -0.245579365812E+04    0.21208E-06   -0.28662E-04 12768   0.257E-02    0.322E-04
DAV: 121    -0.245579365810E+04    0.14137E-07   -0.28073E-04 12768   0.256E-02    0.218E-04
DAV: 122    -0.245579365766E+04    0.44568E-06   -0.27861E-04 12768   0.254E-02    0.391E-04
DAV: 123    -0.245579365792E+04   -0.26357E-06   -0.27330E-04 12768   0.253E-02    0.229E-04
DAV: 124    -0.245579365754E+04    0.38127E-06   -0.27580E-04 12768   0.253E-02    0.417E-04
DAV: 125    -0.245579365793E+04   -0.38704E-06   -0.27194E-04 12768   0.252E-02    0.225E-04
DAV: 126    -0.245579365742E+04    0.51146E-06   -0.27434E-04 12768   0.253E-02    0.446E-04
DAV: 127    -0.245579365786E+04   -0.43997E-06   -0.26964E-04 12768   0.252E-02    0.239E-04
DAV: 128    -0.245579365729E+04    0.56354E-06   -0.27217E-04 12768   0.252E-02    0.469E-04
DAV: 129    -0.245579365786E+04   -0.56306E-06   -0.26802E-04 12768   0.251E-02    0.229E-04
DAV: 130    -0.245579365717E+04    0.69097E-06   -0.27054E-04 12768   0.252E-02    0.480E-04
DAV: 131    -0.245579365789E+04   -0.72126E-06   -0.26661E-04 12768   0.251E-02    0.233E-04
DAV: 132    -0.245579365707E+04    0.81923E-06   -0.26987E-04 12768   0.252E-02    0.489E-04
DAV: 133    -0.245579365792E+04   -0.85487E-06   -0.26605E-04 12768   0.251E-02    0.212E-04
DAV: 134    -0.245579365695E+04    0.97147E-06   -0.26871E-04 12768   0.252E-02    0.499E-04
DAV: 135    -0.245579365803E+04   -0.10798E-05   -0.26531E-04 12768   0.251E-02    0.199E-04
DAV: 136    -0.245579365679E+04    0.12423E-05   -0.26745E-04 12768   0.251E-02    0.528E-04
DAV: 137    -0.245579365785E+04   -0.10625E-05   -0.26202E-04 12768   0.250E-02    0.171E-04
DAV: 138    -0.245579365657E+04    0.12780E-05   -0.26347E-04 12768   0.249E-02    0.514E-04
DAV: 139    -0.245579365769E+04   -0.11132E-05   -0.25786E-04 12768   0.247E-02    0.144E-04
DAV: 140    -0.245579365637E+04    0.13182E-05   -0.25918E-04 12768   0.247E-02    0.515E-04
DAV: 141    -0.245579365754E+04   -0.11683E-05   -0.25402E-04 12768   0.245E-02    0.130E-04
DAV: 142    -0.245579365615E+04    0.13826E-05   -0.25572E-04 12768   0.244E-02    0.493E-04
DAV: 143    -0.245579365763E+04   -0.14721E-05   -0.25325E-04 12768   0.244E-02    0.964E-05
DAV: 144    -0.245579365613E+04    0.14981E-05   -0.25545E-04 12768   0.243E-02    0.503E-04
DAV: 145    -0.245579365755E+04   -0.14204E-05   -0.25143E-04 12768   0.242E-02    0.952E-05
DAV: 146    -0.245579365598E+04    0.15665E-05   -0.25290E-04 12768   0.241E-02    0.505E-04
DAV: 147    -0.245579365671E+04   -0.72567E-06   -0.24102E-04 12768   0.236E-02    0.987E-05
DAV: 148    -0.245579365566E+04    0.10479E-05   -0.23981E-04 12768   0.234E-02    0.373E-04
DAV: 149    -0.245579365651E+04   -0.84960E-06   -0.23418E-04 12768   0.232E-02    0.100E-04
DAV: 150    -0.245579365553E+04    0.98134E-06   -0.23597E-04 12768   0.231E-02    0.331E-04
DAV: 151    -0.245579365649E+04   -0.95902E-06   -0.23222E-04 12768   0.231E-02    0.897E-05
DAV: 152    -0.245579365539E+04    0.10990E-05   -0.23408E-04 12768   0.230E-02    0.306E-04
DAV: 153    -0.245579365640E+04   -0.10161E-05   -0.23012E-04 12768   0.229E-02    0.898E-05
DAV: 154    -0.245579365528E+04    0.11198E-05   -0.23291E-04 12768   0.229E-02    0.274E-04
DAV: 155    -0.245579365645E+04   -0.11624E-05   -0.22971E-04 12768   0.228E-02    0.953E-05
DAV: 156    -0.245579365527E+04    0.11711E-05   -0.23370E-04 12768   0.229E-02    0.234E-04
DAV: 157    -0.245579365643E+04   -0.11508E-05   -0.22962E-04 12768   0.227E-02    0.147E-04
DAV: 158    -0.245579365520E+04    0.12230E-05   -0.23287E-04 12768   0.228E-02    0.158E-04
DAV: 159    -0.245579365655E+04   -0.13470E-05   -0.22965E-04 12768   0.226E-02    0.198E-04
DAV: 160    -0.245579365515E+04    0.13960E-05   -0.23378E-04 12768   0.228E-02    0.949E-05
DAV: 161    -0.245579365674E+04   -0.15897E-05   -0.23057E-04 12768   0.226E-02    0.216E-04
DAV: 162    -0.245579365512E+04    0.16195E-05   -0.23522E-04 12768   0.229E-02    0.685E-05
DAV: 163    -0.245579365693E+04   -0.18068E-05   -0.23184E-04 12768   0.226E-02    0.234E-04
DAV: 164    -0.245579365518E+04    0.17512E-05   -0.23764E-04 12768   0.230E-02    0.593E-05
DAV: 165    -0.245579365715E+04   -0.19752E-05   -0.23448E-04 12768   0.227E-02    0.247E-04
DAV: 166    -0.245579365531E+04    0.18448E-05   -0.24119E-04 12768   0.232E-02    0.588E-05
DAV: 167    -0.245579365733E+04   -0.20242E-05   -0.23739E-04 12768   0.229E-02    0.270E-04
DAV: 168    -0.245579365552E+04    0.18102E-05   -0.24548E-04 12768   0.234E-02    0.588E-05
DAV: 169    -0.245579365751E+04   -0.19858E-05   -0.24180E-04 12768   0.231E-02    0.250E-04
DAV: 170    -0.245579365564E+04    0.18711E-05   -0.24910E-04 12768   0.236E-02    0.620E-05
DAV: 171    -0.245579365762E+04   -0.19797E-05   -0.24478E-04 12768   0.232E-02    0.247E-04
DAV: 172    -0.245579365584E+04    0.17762E-05   -0.25266E-04 12768   0.237E-02    0.640E-05
DAV: 173    -0.245579365758E+04   -0.17417E-05   -0.24681E-04 12768   0.233E-02    0.265E-04
DAV: 174    -0.245579365607E+04    0.15176E-05   -0.25510E-04 12768   0.238E-02    0.657E-05
DAV: 175    -0.245579365759E+04   -0.15208E-05   -0.24932E-04 12768   0.235E-02    0.268E-04
DAV: 176    -0.245579365636E+04    0.12273E-05   -0.25827E-04 12768   0.240E-02    0.755E-05
DAV: 177    -0.245579365770E+04   -0.13378E-05   -0.25375E-04 12768   0.237E-02    0.271E-04
DAV: 178    -0.245579365669E+04    0.10089E-05   -0.26292E-04 12768   0.242E-02    0.801E-05
DAV: 179    -0.245579365783E+04   -0.11425E-05   -0.25862E-04 12768   0.240E-02    0.275E-04
DAV: 180    -0.245579365696E+04    0.87215E-06   -0.26713E-04 12768   0.244E-02    0.828E-05
DAV: 181    -0.245579365795E+04   -0.98759E-06   -0.26296E-04 12768   0.242E-02    0.282E-04
DAV: 182    -0.245579365730E+04    0.64227E-06   -0.27207E-04 12768   0.247E-02    0.790E-05
DAV: 183    -0.245579365822E+04   -0.91067E-06   -0.26950E-04 12768   0.246E-02    0.294E-04
DAV: 184    -0.245579365763E+04    0.58106E-06   -0.27858E-04 12768   0.250E-02    0.806E-05
DAV: 185    -0.245579365842E+04   -0.78154E-06   -0.27518E-04 12768   0.249E-02    0.282E-04
DAV: 186    -0.245579365787E+04    0.54819E-06   -0.28345E-04 12768   0.253E-02    0.790E-05
DAV: 187    -0.245579365866E+04   -0.78782E-06   -0.28026E-04 12768   0.251E-02    0.254E-04
DAV: 188    -0.245579365813E+04    0.52930E-06   -0.28900E-04 12768   0.256E-02    0.850E-05
DAV: 189    -0.245579365892E+04   -0.79351E-06   -0.28609E-04 12768   0.254E-02    0.242E-04
DAV: 190    -0.245579365828E+04    0.64430E-06   -0.29359E-04 12768   0.258E-02    0.795E-05
DAV: 191    -0.245579365899E+04   -0.71225E-06   -0.28823E-04 12768   0.255E-02    0.235E-04
DAV: 192    -0.245579365840E+04    0.59024E-06   -0.29552E-04 12768   0.259E-02    0.808E-05
DAV: 193    -0.245579365913E+04   -0.73083E-06   -0.29100E-04 12768   0.257E-02    0.220E-04
DAV: 194    -0.245579365844E+04    0.68746E-06   -0.29747E-04 12768   0.260E-02    0.794E-05
DAV: 195    -0.245579365913E+04   -0.68727E-06   -0.29162E-04 12768   0.257E-02    0.213E-04
DAV: 196    -0.245579365849E+04    0.63839E-06   -0.29805E-04 12768   0.260E-02    0.787E-05
DAV: 197    -0.245579365905E+04   -0.56417E-06   -0.29250E-04 12768   0.257E-02    0.157E-04
DAV: 198    -0.245579365858E+04    0.47081E-06   -0.30007E-04 12768   0.261E-02    0.882E-05
DAV: 199    -0.245579365920E+04   -0.61700E-06   -0.29603E-04 12768   0.259E-02    0.141E-04
DAV: 200    -0.245579365864E+04    0.55559E-06   -0.30254E-04 12768   0.262E-02
   4 F= -.24557937E+04 E0= -.24557623E+04  d E =-.941363E-03
 curvature:  -1.51 expect dE=-0.635E-02 dE for cont linesearch -0.333E-03
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   5.8630  next Energy= -2455.794417 (dE=-0.170E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245579273760E+04    0.92160E-03   -0.36092E-01 13128   0.135E+00    0.240E-01
DAV:   2    -0.245579455244E+04   -0.18148E-02   -0.20710E-02 14184   0.306E-01    0.139E-01
DAV:   3    -0.245579497053E+04   -0.41809E-03   -0.42648E-03 16808   0.130E-01    0.116E-01
DAV:   4    -0.245579442360E+04    0.54693E-03   -0.20645E-03 14672   0.943E-02    0.609E-02
DAV:   5    -0.245579460172E+04   -0.17811E-03   -0.66382E-04 14656   0.674E-02    0.580E-02
DAV:   6    -0.245579446826E+04    0.13345E-03   -0.41584E-04 14464   0.491E-02    0.204E-02
DAV:   7    -0.245579445610E+04    0.12163E-04   -0.17940E-04 13752   0.264E-02    0.137E-02
DAV:   8    -0.245579442162E+04    0.34481E-04   -0.35897E-04 13320   0.403E-02    0.121E-02
DAV:   9    -0.245579441966E+04    0.19610E-05   -0.22675E-04 13288   0.336E-02    0.791E-03
DAV:  10    -0.245579440364E+04    0.16019E-04   -0.19161E-04 13344   0.267E-02    0.642E-03
DAV:  11    -0.245579439794E+04    0.56962E-05   -0.18753E-04 13176   0.268E-02    0.578E-03
DAV:  12    -0.245579437931E+04    0.18634E-04   -0.21576E-04 13008   0.271E-02    0.430E-03
DAV:  13    -0.245579437117E+04    0.81410E-05   -0.16840E-04 13144   0.246E-02    0.340E-03
DAV:  14    -0.245579435509E+04    0.16074E-04   -0.14316E-04 13232   0.216E-02    0.314E-03
DAV:  15    -0.245579436153E+04   -0.64339E-05   -0.14923E-04 13168   0.220E-02    0.364E-03
DAV:  16    -0.245579434065E+04    0.20878E-04   -0.12688E-04 13392   0.194E-02    0.308E-03
DAV:  17    -0.245579434098E+04   -0.32487E-06   -0.11272E-04 12896   0.180E-02    0.295E-03
DAV:  18    -0.245579433941E+04    0.15637E-05   -0.99323E-05 12784   0.162E-02    0.291E-03
DAV:  19    -0.245579434241E+04   -0.29948E-05   -0.10335E-04 12784   0.167E-02    0.318E-03
DAV:  20    -0.245579433836E+04    0.40488E-05   -0.94088E-05 12768   0.156E-02    0.296E-03
DAV:  21    -0.245579433855E+04   -0.19271E-06   -0.92100E-05 12776   0.161E-02    0.294E-03
DAV:  22    -0.245579433777E+04    0.78326E-06   -0.80172E-05 12784   0.143E-02    0.286E-03
DAV:  23    -0.245579434365E+04   -0.58868E-05   -0.82305E-05 12768   0.149E-02    0.295E-03
DAV:  24    -0.245579434331E+04    0.34659E-06   -0.80002E-05 12784   0.144E-02    0.283E-03
DAV:  25    -0.245579435107E+04   -0.77654E-05   -0.76003E-05 12768   0.145E-02    0.288E-03
DAV:  26    -0.245579435355E+04   -0.24803E-05   -0.63455E-05 13016   0.133E-02    0.319E-03
DAV:  27    -0.245579436581E+04   -0.12257E-04   -0.95316E-05 12984   0.160E-02    0.508E-03
DAV:  28    -0.245579438980E+04   -0.23992E-04   -0.44459E-05 13192   0.133E-02    0.740E-03
DAV:  29    -0.245579441570E+04   -0.25902E-04   -0.59603E-05 12824   0.150E-02    0.895E-03
DAV:  30    -0.245579443443E+04   -0.18723E-04   -0.49846E-05 12792   0.140E-02    0.112E-02
DAV:  31    -0.245579448306E+04   -0.48633E-04   -0.83916E-05 12784   0.180E-02    0.169E-02
DAV:  32    -0.245579449620E+04   -0.13142E-04   -0.11078E-04 12800   0.187E-02    0.168E-02
DAV:  33    -0.245579447052E+04    0.25677E-04   -0.14537E-04 12776   0.220E-02    0.136E-02
DAV:  34    -0.245579445937E+04    0.11156E-04   -0.10333E-04 12768   0.187E-02    0.145E-02
DAV:  35    -0.245579445855E+04    0.82037E-06   -0.89498E-05 12768   0.163E-02    0.137E-02
DAV:  36    -0.245579444453E+04    0.14021E-04   -0.11981E-04 12768   0.174E-02    0.152E-02
DAV:  37    -0.245579442478E+04    0.19751E-04   -0.10416E-04 12768   0.170E-02    0.138E-02
DAV:  38    -0.245579442098E+04    0.37974E-05   -0.88096E-05 12768   0.173E-02    0.106E-02
DAV:  39    -0.245579441771E+04    0.32656E-05   -0.83863E-05 12768   0.170E-02    0.129E-02
DAV:  40    -0.245579440938E+04    0.83330E-05   -0.47604E-05 12768   0.118E-02    0.112E-02
DAV:  41    -0.245579439340E+04    0.15983E-04   -0.63079E-05 12768   0.141E-02    0.963E-03
DAV:  42    -0.245579438639E+04    0.70092E-05   -0.60629E-05 12768   0.141E-02    0.816E-03
DAV:  43    -0.245579439048E+04   -0.40930E-05   -0.61871E-05 12768   0.147E-02    0.701E-03
DAV:  44    -0.245579438176E+04    0.87175E-05   -0.92584E-05 12776   0.177E-02    0.435E-03
DAV:  45    -0.245579437431E+04    0.74579E-05   -0.11657E-04 12768   0.199E-02    0.618E-03
DAV:  46    -0.245579438035E+04   -0.60491E-05   -0.13170E-04 12816   0.190E-02    0.745E-03
DAV:  47    -0.245579432944E+04    0.50912E-04   -0.15533E-04 13024   0.202E-02    0.331E-03
DAV:  48    -0.245579432173E+04    0.77099E-05   -0.17438E-04 12784   0.237E-02    0.384E-03
DAV:  49    -0.245579431543E+04    0.63022E-05   -0.98239E-05 12856   0.164E-02    0.567E-03
DAV:  50    -0.245579437791E+04   -0.62480E-04   -0.12924E-04 12848   0.182E-02    0.131E-02
DAV:  51    -0.245579443306E+04   -0.55147E-04   -0.55112E-05 13032   0.167E-02    0.160E-02
DAV:  52    -0.245579452156E+04   -0.88502E-04   -0.88074E-05 13056   0.148E-02    0.252E-02
DAV:  53    -0.245579455146E+04   -0.29905E-04   -0.43915E-05 12944   0.136E-02    0.254E-02
DAV:  54    -0.245579454075E+04    0.10719E-04   -0.17616E-05 13056   0.730E-03    0.247E-02
DAV:  55    -0.245579451453E+04    0.26218E-04   -0.35167E-05 12784   0.981E-03    0.229E-02
DAV:  56    -0.245579457378E+04   -0.59252E-04   -0.54360E-05 12792   0.123E-02    0.286E-02
DAV:  57    -0.245579457382E+04   -0.36300E-07   -0.84252E-05 12912   0.162E-02    0.268E-02
DAV:  58    -0.245579449694E+04    0.76879E-04   -0.12432E-04 12768   0.184E-02    0.206E-02
DAV:  59    -0.245579450599E+04   -0.90520E-05   -0.89286E-05 12768   0.165E-02    0.216E-02
DAV:  60    -0.245579444291E+04    0.63078E-04   -0.12066E-04 12768   0.174E-02    0.139E-02
DAV:  61    -0.245579442109E+04    0.21819E-04   -0.15144E-04 12768   0.211E-02    0.103E-02
DAV:  62    -0.245579434625E+04    0.74840E-04   -0.29316E-04 12888   0.276E-02    0.514E-03
DAV:  63    -0.245579434561E+04    0.64226E-06   -0.22291E-04 12768   0.270E-02    0.561E-03
DAV:  64    -0.245579430354E+04    0.42068E-04   -0.19833E-04 12768   0.237E-02    0.763E-03
DAV:  65    -0.245579429653E+04    0.70132E-05   -0.17720E-04 12888   0.225E-02    0.123E-02
DAV:  66    -0.245579423524E+04    0.61291E-04   -0.20207E-04 12928   0.226E-02    0.207E-02
DAV:  67    -0.245579417927E+04    0.55969E-04   -0.18740E-04 13160   0.188E-02    0.116E-02
DAV:  68    -0.245579425076E+04   -0.71488E-04   -0.11082E-04 12856   0.173E-02    0.132E-02
DAV:  69    -0.245579424654E+04    0.42128E-05   -0.34034E-05 12856   0.964E-03    0.143E-02
DAV:  70    -0.245579423922E+04    0.73203E-05   -0.12782E-05 12488   0.593E-03    0.132E-02
DAV:  71    -0.245579424645E+04   -0.72239E-05   -0.17029E-05 12664   0.701E-03    0.147E-02
DAV:  72    -0.245579421843E+04    0.28019E-04   -0.31178E-05 12888   0.989E-03    0.155E-02
DAV:  73    -0.245579419922E+04    0.19209E-04   -0.38458E-05 12960   0.958E-03    0.115E-02
DAV:  74    -0.245579421476E+04   -0.15542E-04   -0.38514E-05 12768   0.116E-02    0.867E-03
DAV:  75    -0.245579422068E+04   -0.59188E-05   -0.21554E-05 13176   0.920E-03    0.110E-02
DAV:  76    -0.245579419678E+04    0.23901E-04   -0.61220E-05 12856   0.132E-02    0.956E-03
DAV:  77    -0.245579431428E+04   -0.11750E-03   -0.38740E-04 13200   0.247E-02    0.336E-02
DAV:  78    -0.245579403316E+04    0.28112E-03   -0.27656E-04 13552   0.224E-02    0.164E-02
DAV:  79    -0.245579424078E+04   -0.20762E-03   -0.11735E-04 13280   0.182E-02    0.283E-02
DAV:  80    -0.245579411497E+04    0.12581E-03   -0.65848E-05 13480   0.138E-02    0.203E-02
DAV:  81    -0.245579422918E+04   -0.11421E-03   -0.25878E-05 13528   0.913E-03    0.238E-02
DAV:  82    -0.245579421222E+04    0.16968E-04   -0.19931E-05 13848   0.662E-03    0.183E-02
DAV:  83    -0.245579428113E+04   -0.68910E-04   -0.32178E-05 13680   0.103E-02    0.161E-02
DAV:  84    -0.245579433576E+04   -0.54638E-04   -0.89503E-05 13280   0.139E-02    0.602E-03
DAV:  85    -0.245579438200E+04   -0.46235E-04   -0.29986E-04 12792   0.281E-02    0.194E-03
DAV:  86    -0.245579441948E+04   -0.37475E-04   -0.16707E-04 12808   0.246E-02    0.280E-03
DAV:  87    -0.245579442693E+04   -0.74551E-05   -0.12180E-04 12832   0.181E-02    0.373E-03
DAV:  88    -0.245579444714E+04   -0.20205E-04   -0.11901E-04 12776   0.204E-02    0.497E-03
DAV:  89    -0.245579444209E+04    0.50451E-05   -0.13111E-04 12768   0.205E-02    0.479E-03
DAV:  90    -0.245579444800E+04   -0.59107E-05   -0.15010E-04 12768   0.219E-02    0.262E-03
DAV:  91    -0.245579443535E+04    0.12646E-04   -0.19893E-04 12768   0.282E-02    0.303E-03
DAV:  92    -0.245579444383E+04   -0.84776E-05   -0.18356E-04 12768   0.240E-02    0.238E-03
DAV:  93    -0.245579443722E+04    0.66139E-05   -0.22095E-04 12784   0.274E-02    0.238E-03
DAV:  94    -0.245579444220E+04   -0.49851E-05   -0.22039E-04 12768   0.247E-02    0.202E-03
DAV:  95    -0.245579443814E+04    0.40619E-05   -0.25840E-04 12768   0.281E-02    0.956E-04
DAV:  96    -0.245579443729E+04    0.85323E-06   -0.25236E-04 12768   0.255E-02    0.532E-04
DAV:  97    -0.245579443655E+04    0.73439E-06   -0.25261E-04 12768   0.256E-02    0.891E-04
DAV:  98    -0.245579443743E+04   -0.87191E-06   -0.24504E-04 12768   0.245E-02    0.963E-04
DAV:  99    -0.245579443690E+04    0.52914E-06   -0.24468E-04 12768   0.245E-02    0.128E-03
DAV: 100    -0.245579443839E+04   -0.14903E-05   -0.24528E-04 12768   0.242E-02    0.114E-03
DAV: 101    -0.245579443743E+04    0.95703E-06   -0.25120E-04 12768   0.247E-02    0.133E-03
DAV: 102    -0.245579443828E+04   -0.84515E-06   -0.24889E-04 12768   0.243E-02    0.944E-04
DAV: 103    -0.245579443726E+04    0.10145E-05   -0.25482E-04 12768   0.248E-02    0.116E-03
DAV: 104    -0.245579443778E+04   -0.51565E-06   -0.24883E-04 12768   0.242E-02    0.978E-04
DAV: 105    -0.245579443770E+04    0.72832E-07   -0.25619E-04 12768   0.247E-02    0.112E-03
DAV: 106    -0.245579443737E+04    0.33718E-06   -0.24960E-04 12768   0.243E-02    0.655E-04
DAV: 107    -0.245579443692E+04    0.44448E-06   -0.25436E-04 12768   0.248E-02    0.290E-04
DAV: 108    -0.245579443573E+04    0.11889E-05   -0.24949E-04 12768   0.244E-02    0.469E-04
DAV: 109    -0.245579443571E+04    0.26579E-07   -0.24400E-04 12768   0.241E-02    0.310E-04
DAV: 110    -0.245579443484E+04    0.86682E-06   -0.23762E-04 12768   0.236E-02    0.595E-04
DAV: 111    -0.245579443517E+04   -0.33247E-06   -0.23299E-04 12768   0.233E-02    0.227E-04
DAV: 112    -0.245579443480E+04    0.37158E-06   -0.23719E-04 12768   0.235E-02    0.371E-04
DAV: 113    -0.245579443505E+04   -0.24775E-06   -0.23212E-04 12768   0.232E-02    0.197E-04
DAV: 114    -0.245579443509E+04   -0.40600E-07   -0.23756E-04 12768   0.236E-02    0.184E-04
DAV: 115    -0.245579443535E+04   -0.26303E-06   -0.23435E-04 12768   0.234E-02    0.206E-04
DAV: 116    -0.245579443517E+04    0.18515E-06   -0.23966E-04 12768   0.237E-02    0.196E-04
DAV: 117    -0.245579443557E+04   -0.40082E-06   -0.23725E-04 12768   0.235E-02    0.194E-04
DAV: 118    -0.245579443509E+04    0.48038E-06   -0.24116E-04 12768   0.237E-02    0.193E-04
DAV: 119    -0.245579443572E+04   -0.63077E-06   -0.23857E-04 12768   0.236E-02    0.183E-04
DAV: 120    -0.245579443502E+04    0.70227E-06   -0.24250E-04 12768   0.238E-02    0.193E-04
DAV: 121    -0.245579443590E+04   -0.88059E-06   -0.24023E-04 12768   0.236E-02    0.168E-04
DAV: 122    -0.245579443495E+04    0.94122E-06   -0.24412E-04 12768   0.238E-02    0.173E-04
DAV: 123    -0.245579443617E+04   -0.12129E-05   -0.24271E-04 12768   0.237E-02    0.175E-04
DAV: 124    -0.245579443499E+04    0.11781E-05   -0.24712E-04 12768   0.238E-02    0.154E-04
DAV: 125    -0.245579443652E+04   -0.15326E-05   -0.24708E-04 12768   0.238E-02    0.162E-04
DAV: 126    -0.245579443512E+04    0.14061E-05   -0.25219E-04 12768   0.239E-02    0.149E-04
DAV: 127    -0.245579443699E+04   -0.18724E-05   -0.25402E-04 12768   0.240E-02    0.205E-04
DAV: 128    -0.245579443534E+04    0.16473E-05   -0.25912E-04 12768   0.241E-02    0.101E-04
DAV: 129    -0.245579443751E+04   -0.21646E-05   -0.26190E-04 12768   0.242E-02    0.226E-04
DAV: 130    -0.245579443555E+04    0.19536E-05   -0.26647E-04 12768   0.243E-02    0.845E-05
DAV: 131    -0.245579443797E+04   -0.24205E-05   -0.26967E-04 12768   0.245E-02    0.224E-04
DAV: 132    -0.245579443563E+04    0.23447E-05   -0.27198E-04 12768   0.244E-02    0.783E-05
DAV: 133    -0.245579443819E+04   -0.25639E-05   -0.27351E-04 12768   0.245E-02    0.215E-04
DAV: 134    -0.245579443559E+04    0.25989E-05   -0.27394E-04 12768   0.244E-02    0.589E-05
DAV: 135    -0.245579443828E+04   -0.26881E-05   -0.27428E-04 12768   0.245E-02    0.209E-04
DAV: 136    -0.245579443557E+04    0.27136E-05   -0.27421E-04 12768   0.243E-02    0.654E-05
DAV: 137    -0.245579443827E+04   -0.27072E-05   -0.27423E-04 12768   0.244E-02    0.176E-04
DAV: 138    -0.245579443546E+04    0.28119E-05   -0.27319E-04 12768   0.242E-02    0.652E-05
DAV: 139    -0.245579443822E+04   -0.27604E-05   -0.27335E-04 12768   0.243E-02    0.120E-04
DAV: 140    -0.245579443533E+04    0.28909E-05   -0.27187E-04 12768   0.241E-02    0.674E-05
DAV: 141    -0.245579443816E+04   -0.28263E-05   -0.27219E-04 12768   0.242E-02    0.999E-05
DAV: 142    -0.245579443526E+04    0.29035E-05   -0.27081E-04 12768   0.241E-02    0.832E-05
DAV: 143    -0.245579443819E+04   -0.29368E-05   -0.27203E-04 12768   0.242E-02    0.102E-04
DAV: 144    -0.245579443531E+04    0.28869E-05   -0.27138E-04 12768   0.241E-02    0.137E-04
DAV: 145    -0.245579443829E+04   -0.29875E-05   -0.27331E-04 12768   0.243E-02    0.119E-04
DAV: 146    -0.245579443541E+04    0.28859E-05   -0.27277E-04 12768   0.242E-02    0.159E-04
DAV: 147    -0.245579443838E+04   -0.29711E-05   -0.27475E-04 12768   0.243E-02    0.937E-05
DAV: 148    -0.245579443544E+04    0.29383E-05   -0.27381E-04 12768   0.242E-02    0.175E-04
DAV: 149    -0.245579443836E+04   -0.29186E-05   -0.27497E-04 12768   0.243E-02    0.114E-04
DAV: 150    -0.245579443548E+04    0.28819E-05   -0.27363E-04 12768   0.242E-02    0.192E-04
DAV: 151    -0.245579443832E+04   -0.28429E-05   -0.27473E-04 12768   0.244E-02    0.107E-04
DAV: 152    -0.245579443547E+04    0.28490E-05   -0.27287E-04 12768   0.242E-02    0.198E-04
DAV: 153    -0.245579443826E+04   -0.27849E-05   -0.27403E-04 12768   0.243E-02    0.104E-04
DAV: 154    -0.245579443546E+04    0.27978E-05   -0.27174E-04 12768   0.242E-02    0.211E-04
DAV: 155    -0.245579443818E+04   -0.27268E-05   -0.27305E-04 12768   0.243E-02    0.112E-04
DAV: 156    -0.245579443546E+04    0.27223E-05   -0.27057E-04 12768   0.242E-02    0.230E-04
DAV: 157    -0.245579443811E+04   -0.26500E-05   -0.27213E-04 12768   0.243E-02    0.118E-04
DAV: 158    -0.245579443548E+04    0.26359E-05   -0.26944E-04 12768   0.242E-02    0.242E-04
DAV: 159    -0.245579443804E+04   -0.25607E-05   -0.27119E-04 12768   0.243E-02    0.122E-04
DAV: 160    -0.245579443549E+04    0.25440E-05   -0.26833E-04 12768   0.242E-02    0.253E-04
DAV: 161    -0.245579443796E+04   -0.24720E-05   -0.27040E-04 12768   0.243E-02    0.127E-04
DAV: 162    -0.245579443552E+04    0.24451E-05   -0.26738E-04 12768   0.242E-02    0.268E-04
DAV: 163    -0.245579443788E+04   -0.23642E-05   -0.26962E-04 12768   0.244E-02    0.148E-04
DAV: 164    -0.245579443561E+04    0.22730E-05   -0.26654E-04 12768   0.242E-02    0.285E-04
DAV: 165    -0.245579443784E+04   -0.22261E-05   -0.26941E-04 12768   0.244E-02    0.159E-04
DAV: 166    -0.245579443569E+04    0.21481E-05   -0.26643E-04 12768   0.243E-02    0.291E-04
DAV: 167    -0.245579443780E+04   -0.21156E-05   -0.26995E-04 12768   0.246E-02    0.170E-04
DAV: 168    -0.245579443580E+04    0.20033E-05   -0.26677E-04 12768   0.244E-02    0.289E-04
DAV: 169    -0.245579443777E+04   -0.19645E-05   -0.27066E-04 12768   0.247E-02    0.179E-04
DAV: 170    -0.245579443590E+04    0.18614E-05   -0.26700E-04 12768   0.245E-02    0.287E-04
DAV: 171    -0.245579443771E+04   -0.18025E-05   -0.27102E-04 12768   0.248E-02    0.190E-04
DAV: 172    -0.245579443594E+04    0.17625E-05   -0.26646E-04 12768   0.245E-02    0.290E-04
DAV: 173    -0.245579443766E+04   -0.17183E-05   -0.27083E-04 12768   0.248E-02    0.203E-04
DAV: 174    -0.245579443595E+04    0.17136E-05   -0.26562E-04 12768   0.245E-02    0.281E-04
DAV: 175    -0.245579443756E+04   -0.16113E-05   -0.26969E-04 12768   0.247E-02    0.199E-04
DAV: 176    -0.245579443589E+04    0.16744E-05   -0.26384E-04 12768   0.244E-02    0.266E-04
DAV: 177    -0.245579443747E+04   -0.15863E-05   -0.26833E-04 12768   0.247E-02    0.208E-04
DAV: 178    -0.245579443581E+04    0.16623E-05   -0.26187E-04 12768   0.243E-02    0.263E-04
DAV: 179    -0.245579443734E+04   -0.15344E-05   -0.26615E-04 12768   0.245E-02    0.206E-04
DAV: 180    -0.245579443572E+04    0.16226E-05   -0.25958E-04 12768   0.242E-02    0.249E-04
DAV: 181    -0.245579443722E+04   -0.15028E-05   -0.26420E-04 12768   0.244E-02    0.210E-04
DAV: 182    -0.245579443564E+04    0.15826E-05   -0.25739E-04 12768   0.240E-02    0.229E-04
DAV: 183    -0.245579443712E+04   -0.14775E-05   -0.26254E-04 12768   0.243E-02    0.200E-04
DAV: 184    -0.245579443557E+04    0.15523E-05   -0.25545E-04 12768   0.239E-02    0.212E-04
DAV: 185    -0.245579443699E+04   -0.14192E-05   -0.26067E-04 12768   0.242E-02    0.197E-04
DAV: 186    -0.245579443551E+04    0.14776E-05   -0.25351E-04 12768   0.237E-02    0.197E-04
DAV: 187    -0.245579443691E+04   -0.13966E-05   -0.25958E-04 12768   0.241E-02    0.176E-04
DAV: 188    -0.245579443550E+04    0.14052E-05   -0.25300E-04 12768   0.237E-02    0.197E-04
DAV: 189    -0.245579443687E+04   -0.13686E-05   -0.25920E-04 12768   0.240E-02    0.213E-04
DAV: 190    -0.245579443553E+04    0.13429E-05   -0.25231E-04 12768   0.236E-02    0.191E-04
DAV: 191    -0.245579443677E+04   -0.12417E-05   -0.25827E-04 12768   0.239E-02    0.186E-04
DAV: 192    -0.245579443551E+04    0.12533E-05   -0.25166E-04 12768   0.235E-02    0.114E-04
DAV: 193    -0.245579443655E+04   -0.10360E-05   -0.25720E-04 12768   0.238E-02    0.107E-04
DAV: 194    -0.245579443537E+04    0.11761E-05   -0.24973E-04 12768   0.234E-02    0.706E-05
DAV: 195    -0.245579443641E+04   -0.10341E-05   -0.25569E-04 12768   0.237E-02    0.724E-05
DAV: 196    -0.245579443530E+04    0.11064E-05   -0.24857E-04 12768   0.232E-02    0.674E-05
DAV: 197    -0.245579443639E+04   -0.10923E-05   -0.25543E-04 12768   0.236E-02    0.607E-05
DAV: 198    -0.245579443533E+04    0.10600E-05   -0.24910E-04 12768   0.232E-02    0.567E-05
DAV: 199    -0.245579443644E+04   -0.11020E-05   -0.25649E-04 12768   0.236E-02    0.551E-05
DAV: 200    -0.245579443542E+04    0.10205E-05   -0.25080E-04 12768   0.232E-02
   5 F= -.24557944E+04 E0= -.24557630E+04  d E =-.171813E-02
 curvature:  -3.44 expect dE=-0.843E-02 dE for cont linesearch -0.106E-06
 trial: gam= 0.99087 g(F)=  0.245E-02 g(S)=  0.000E+00 ort = 0.872E-05 (trialstep = 0.995E+00)
 search vector abs. value=  0.489E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245579548770E+04   -0.10513E-02   -0.14864E-01 13432   0.964E-01    0.151E-01
DAV:   2    -0.245579685988E+04   -0.13722E-02   -0.11584E-02 13736   0.214E-01    0.980E-02
DAV:   3    -0.245579672960E+04    0.13028E-03   -0.16357E-03 17408   0.946E-02    0.711E-02
DAV:   4    -0.245579678954E+04   -0.59942E-04   -0.86742E-04 14672   0.667E-02    0.496E-02
DAV:   5    -0.245579676615E+04    0.23386E-04   -0.48523E-04 14264   0.512E-02    0.378E-02
DAV:   6    -0.245579682488E+04   -0.58727E-04   -0.22720E-04 14816   0.397E-02    0.114E-02
DAV:   7    -0.245579679538E+04    0.29498E-04   -0.12094E-04 13840   0.217E-02    0.764E-03
DAV:   8    -0.245579680648E+04   -0.11100E-04   -0.10358E-04 14208   0.187E-02    0.579E-03
DAV:   9    -0.245579680387E+04    0.26168E-05   -0.12545E-04 13176   0.200E-02    0.435E-03
DAV:  10    -0.245579680463E+04   -0.76373E-06   -0.13487E-04 13392   0.197E-02    0.327E-03
DAV:  11    -0.245579680355E+04    0.10770E-05   -0.16426E-04 13264   0.214E-02    0.207E-03
DAV:  12    -0.245579679814E+04    0.54151E-05   -0.18767E-04 13184   0.230E-02    0.183E-03
DAV:  13    -0.245579680493E+04   -0.67890E-05   -0.21667E-04 12952   0.252E-02    0.136E-03
DAV:  14    -0.245579680264E+04    0.22821E-05   -0.22084E-04 12768   0.241E-02    0.117E-03
DAV:  15    -0.245579680661E+04   -0.39628E-05   -0.21496E-04 12928   0.232E-02    0.108E-03
DAV:  16    -0.245579680921E+04   -0.26049E-05   -0.22581E-04 12776   0.235E-02    0.111E-03
DAV:  17    -0.245579681146E+04   -0.22463E-05   -0.24294E-04 12800   0.249E-02    0.970E-04
DAV:  18    -0.245579681014E+04    0.13190E-05   -0.25645E-04 12768   0.252E-02    0.103E-03
DAV:  19    -0.245579681435E+04   -0.42147E-05   -0.25041E-04 12768   0.252E-02    0.102E-03
DAV:  20    -0.245579681086E+04    0.34961E-05   -0.24059E-04 12768   0.247E-02    0.139E-03
DAV:  21    -0.245579681474E+04   -0.38812E-05   -0.22727E-04 12768   0.242E-02    0.103E-03
DAV:  22    -0.245579681270E+04    0.20419E-05   -0.23717E-04 12768   0.248E-02    0.123E-03
DAV:  23    -0.245579681584E+04   -0.31403E-05   -0.17787E-04 12768   0.222E-02    0.167E-03
DAV:  24    -0.245579681176E+04    0.40780E-05   -0.12945E-04 12768   0.189E-02    0.117E-03
DAV:  25    -0.245579681234E+04   -0.57651E-06   -0.10718E-04 12768   0.172E-02    0.134E-03
DAV:  26    -0.245579681020E+04    0.21378E-05   -0.10018E-04 12768   0.165E-02    0.114E-03
DAV:  27    -0.245579680984E+04    0.35910E-06   -0.18903E-04 12768   0.234E-02    0.114E-03
DAV:  28    -0.245579680661E+04    0.32329E-05   -0.17737E-04 12768   0.215E-02    0.126E-03
DAV:  29    -0.245579681793E+04   -0.11320E-04   -0.27204E-04 12768   0.301E-02    0.121E-03
DAV:  30    -0.245579680938E+04    0.85429E-05   -0.17760E-04 12768   0.217E-02    0.147E-03
DAV:  31    -0.245579683149E+04   -0.22106E-04   -0.14881E-04 12768   0.197E-02    0.115E-03
DAV:  32    -0.245579680849E+04    0.22998E-04   -0.91727E-05 12784   0.161E-02    0.106E-03
DAV:  33    -0.245579680860E+04   -0.10562E-06   -0.14153E-04 12808   0.193E-02    0.166E-03
DAV:  34    -0.245579678995E+04    0.18649E-04   -0.76541E-05 12784   0.143E-02    0.146E-03
DAV:  35    -0.245579680246E+04   -0.12513E-04   -0.42471E-05 12784   0.106E-02    0.138E-03
DAV:  36    -0.245579678930E+04    0.13164E-04   -0.15733E-04 12768   0.212E-02    0.171E-03
DAV:  37    -0.245579679194E+04   -0.26468E-05   -0.58224E-05 12768   0.141E-02    0.218E-03
DAV:  38    -0.245579679161E+04    0.33020E-06   -0.78346E-05 12800   0.153E-02    0.365E-03
DAV:  39    -0.245579679770E+04   -0.60881E-05   -0.46984E-05 12824   0.120E-02    0.323E-03
DAV:  40    -0.245579679871E+04   -0.10069E-05   -0.62852E-05 12864   0.141E-02    0.105E-03
DAV:  41    -0.245579681286E+04   -0.14152E-04   -0.64115E-05 12784   0.137E-02    0.154E-03
DAV:  42    -0.245579681526E+04   -0.24001E-05   -0.54878E-05 12768   0.123E-02    0.163E-03
DAV:  43    -0.245579681929E+04   -0.40281E-05   -0.57761E-05 12768   0.130E-02    0.194E-03
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DAV: 197    -0.245579682440E+04    0.15368E-05   -0.28889E-04 12768   0.255E-02    0.833E-05
DAV: 198    -0.245579682594E+04   -0.15371E-05   -0.29006E-04 12768   0.256E-02    0.489E-05
DAV: 199    -0.245579682441E+04    0.15239E-05   -0.28888E-04 12768   0.255E-02    0.831E-05
DAV: 200    -0.245579682593E+04   -0.15169E-05   -0.29003E-04 12768   0.256E-02
   6 F= -.24557968E+04 E0= -.24557654E+04  d E =-.239051E-02
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.002391  1 .order   -0.002240   -0.002446   -0.002034
 step:   3.9785(harm=  5.9022)  dis= 0.01719  next Energy= -2455.801692 (dE=-0.726E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245579088905E+04    0.59354E-02   -0.13330E+00 13552   0.289E+00    0.447E-01
DAV:   2    -0.245580175179E+04   -0.10863E-01   -0.10169E-01 13736   0.617E-01    0.284E-01
DAV:   3    -0.245580151953E+04    0.23226E-03   -0.14077E-02 18144   0.252E-01    0.211E-01
DAV:   4    -0.245580179808E+04   -0.27855E-03   -0.68341E-03 15992   0.172E-01    0.146E-01
DAV:   5    -0.245580158855E+04    0.20952E-03   -0.29755E-03 15960   0.123E-01    0.111E-01
DAV:   6    -0.245580157701E+04    0.11549E-04   -0.11839E-03 15648   0.934E-02    0.325E-02
DAV:   7    -0.245580148972E+04    0.87285E-04   -0.49516E-04 14248   0.494E-02    0.241E-02
DAV:   8    -0.245580151203E+04   -0.22304E-04   -0.29928E-04 14632   0.357E-02    0.163E-02
DAV:   9    -0.245580149676E+04    0.15266E-04   -0.27327E-04 13584   0.299E-02    0.122E-02
DAV:  10    -0.245580150284E+04   -0.60832E-05   -0.24552E-04 13552   0.301E-02    0.104E-02
DAV:  11    -0.245580153201E+04   -0.29164E-04   -0.19088E-04 13592   0.248E-02    0.623E-03
DAV:  12    -0.245580153953E+04   -0.75218E-05   -0.19731E-04 14160   0.233E-02    0.551E-03
DAV:  13    -0.245580155059E+04   -0.11062E-04   -0.19603E-04 13128   0.221E-02    0.415E-03
DAV:  14    -0.245580156031E+04   -0.97201E-05   -0.22409E-04 13048   0.232E-02    0.385E-03
DAV:  15    -0.245580157061E+04   -0.10303E-04   -0.22628E-04 13336   0.228E-02    0.355E-03
DAV:  16    -0.245580157845E+04   -0.78327E-05   -0.25293E-04 13240   0.238E-02    0.290E-03
DAV:  17    -0.245580157204E+04    0.64072E-05   -0.25830E-04 13216   0.243E-02    0.310E-03
DAV:  18    -0.245580158454E+04   -0.12499E-04   -0.27498E-04 12808   0.249E-02    0.299E-03
DAV:  19    -0.245580158773E+04   -0.31894E-05   -0.27171E-04 12976   0.238E-02    0.348E-03
DAV:  20    -0.245580159661E+04   -0.88798E-05   -0.29314E-04 12768   0.255E-02    0.309E-03
DAV:  21    -0.245580159535E+04    0.12566E-05   -0.28302E-04 12824   0.247E-02    0.354E-03
DAV:  22    -0.245580159932E+04   -0.39664E-05   -0.29268E-04 12768   0.253E-02    0.329E-03
DAV:  23    -0.245580158537E+04    0.13952E-04   -0.30960E-04 12768   0.263E-02    0.333E-03
DAV:  24    -0.245580160092E+04   -0.15551E-04   -0.31981E-04 13008   0.269E-02    0.355E-03
DAV:  25    -0.245580160019E+04    0.72632E-06   -0.31314E-04 12768   0.260E-02    0.357E-03
DAV:  26    -0.245580160061E+04   -0.42032E-06   -0.30353E-04 12768   0.259E-02    0.348E-03
DAV:  27    -0.245580159401E+04    0.66048E-05   -0.30254E-04 12768   0.258E-02    0.356E-03
DAV:  28    -0.245580158765E+04    0.63575E-05   -0.25923E-04 12768   0.248E-02    0.345E-03
DAV:  29    -0.245580154016E+04    0.47487E-04   -0.23310E-04 12984   0.272E-02    0.356E-03
DAV:  30    -0.245580153691E+04    0.32483E-05   -0.67755E-05 13160   0.145E-02    0.461E-03
DAV:  31    -0.245580156840E+04   -0.31487E-04   -0.77109E-05 13144   0.155E-02    0.331E-03
DAV:  32    -0.245580157753E+04   -0.91329E-05   -0.49602E-05 13080   0.124E-02    0.329E-03
DAV:  33    -0.245580158718E+04   -0.96440E-05   -0.11613E-04 12968   0.209E-02    0.161E-03
DAV:  34    -0.245580160132E+04   -0.14147E-04   -0.19633E-04 13160   0.247E-02    0.296E-03
DAV:  35    -0.245580160787E+04   -0.65509E-05   -0.14713E-04 13008   0.225E-02    0.314E-03
DAV:  36    -0.245580160947E+04   -0.15916E-05   -0.17943E-04 13208   0.213E-02    0.424E-03
DAV:  37    -0.245580161350E+04   -0.40308E-05   -0.14981E-04 12848   0.196E-02    0.443E-03
DAV:  38    -0.245580161400E+04   -0.49852E-06   -0.13069E-04 13264   0.185E-02    0.476E-03
DAV:  39    -0.245580160588E+04    0.81187E-05   -0.10445E-04 12832   0.162E-02    0.351E-03
DAV:  40    -0.245580159367E+04    0.12209E-04   -0.15861E-04 12832   0.218E-02    0.125E-03
DAV:  41    -0.245580158941E+04    0.42573E-05   -0.14027E-04 12840   0.206E-02    0.139E-03
DAV:  42    -0.245580159354E+04   -0.41270E-05   -0.15389E-04 13152   0.199E-02    0.134E-03
DAV:  43    -0.245580157147E+04    0.22063E-04   -0.19355E-04 13144   0.227E-02    0.234E-03
DAV:  44    -0.245580157716E+04   -0.56890E-05   -0.20041E-04 12808   0.245E-02    0.391E-03
DAV:  45    -0.245580156710E+04    0.10061E-04   -0.16253E-04 12800   0.206E-02    0.260E-03
DAV:  46    -0.245580156697E+04    0.13517E-06   -0.15919E-04 12800   0.213E-02    0.167E-03
DAV:  47    -0.245580156942E+04   -0.24493E-05   -0.16947E-04 12768   0.209E-02    0.168E-03
DAV:  48    -0.245580156783E+04    0.15823E-05   -0.17104E-04 12792   0.212E-02    0.156E-03
DAV:  49    -0.245580156918E+04   -0.13504E-05   -0.18546E-04 12896   0.217E-02    0.897E-04
DAV:  50    -0.245580156508E+04    0.41023E-05   -0.17512E-04 12840   0.206E-02    0.192E-03
DAV:  51    -0.245580156956E+04   -0.44743E-05   -0.19743E-04 12944   0.220E-02    0.765E-04
DAV:  52    -0.245580156818E+04    0.13739E-05   -0.21460E-04 12848   0.230E-02    0.704E-04
DAV:  53    -0.245580157053E+04   -0.23480E-05   -0.21058E-04 12920   0.226E-02    0.180E-03
DAV:  54    -0.245580157704E+04   -0.65105E-05   -0.24209E-04 13096   0.262E-02    0.184E-03
DAV:  55    -0.245580157936E+04   -0.23136E-05   -0.22689E-04 12888   0.236E-02    0.260E-03
DAV:  56    -0.245580158390E+04   -0.45492E-05   -0.24890E-04 12784   0.259E-02    0.505E-04
DAV:  57    -0.245580158089E+04    0.30165E-05   -0.27384E-04 12816   0.275E-02    0.659E-04
DAV:  58    -0.245580158353E+04   -0.26431E-05   -0.25583E-04 12832   0.260E-02    0.115E-03
DAV:  59    -0.245580158356E+04   -0.26281E-07   -0.26067E-04 12840   0.262E-02    0.295E-04
DAV:  60    -0.245580158483E+04   -0.12713E-05   -0.24723E-04 12840   0.254E-02    0.540E-04
DAV:  61    -0.245580158572E+04   -0.89437E-06   -0.24941E-04 12784   0.261E-02    0.457E-04
DAV:  62    -0.245580158551E+04    0.21769E-06   -0.24948E-04 12776   0.257E-02    0.501E-04
DAV:  63    -0.245580158663E+04   -0.11296E-05   -0.25652E-04 12792   0.263E-02    0.156E-04
DAV:  64    -0.245580158711E+04   -0.47511E-06   -0.26099E-04 12768   0.264E-02    0.500E-04
DAV:  65    -0.245580158676E+04    0.34914E-06   -0.26356E-04 12768   0.268E-02    0.128E-04
DAV:  66    -0.245580158762E+04   -0.86296E-06   -0.26307E-04 12768   0.265E-02    0.374E-04
DAV:  67    -0.245580158719E+04    0.43082E-06   -0.26780E-04 12768   0.270E-02    0.230E-04
DAV:  68    -0.245580158797E+04   -0.77754E-06   -0.26654E-04 12768   0.266E-02    0.244E-04
DAV:  69    -0.245580158750E+04    0.46556E-06   -0.27010E-04 12768   0.271E-02    0.260E-04
DAV:  70    -0.245580158806E+04   -0.56005E-06   -0.26764E-04 12768   0.266E-02    0.277E-04
DAV:  71    -0.245580158748E+04    0.58096E-06   -0.26964E-04 12768   0.269E-02    0.199E-04
DAV:  72    -0.245580158792E+04   -0.44021E-06   -0.26679E-04 12768   0.263E-02    0.281E-04
DAV:  73    -0.245580158742E+04    0.50253E-06   -0.26789E-04 12768   0.265E-02    0.179E-04
DAV:  74    -0.245580158785E+04   -0.43080E-06   -0.26562E-04 12768   0.259E-02    0.251E-04
DAV:  75    -0.245580158738E+04    0.47604E-06   -0.26655E-04 12768   0.261E-02    0.169E-04
DAV:  76    -0.245580158791E+04   -0.52989E-06   -0.26582E-04 12768   0.256E-02    0.226E-04
DAV:  77    -0.245580158735E+04    0.55863E-06   -0.26707E-04 12768   0.257E-02    0.144E-04
DAV:  78    -0.245580158811E+04   -0.76327E-06   -0.26822E-04 12768   0.254E-02    0.203E-04
DAV:  79    -0.245580158731E+04    0.79910E-06   -0.26995E-04 12768   0.255E-02    0.118E-04
DAV:  80    -0.245580158846E+04   -0.11454E-05   -0.27204E-04 12768   0.253E-02    0.182E-04
DAV:  81    -0.245580158734E+04    0.11143E-05   -0.27509E-04 12768   0.255E-02    0.927E-05
DAV:  82    -0.245580158887E+04   -0.15287E-05   -0.27723E-04 12768   0.253E-02    0.169E-04
DAV:  83    -0.245580158739E+04    0.14797E-05   -0.28127E-04 12768   0.255E-02    0.827E-05
DAV:  84    -0.245580158930E+04   -0.19099E-05   -0.28261E-04 12768   0.253E-02    0.158E-04
DAV:  85    -0.245580158745E+04    0.18476E-05   -0.28776E-04 12768   0.257E-02    0.793E-05
DAV:  86    -0.245580158970E+04   -0.22503E-05   -0.28755E-04 12768   0.254E-02    0.160E-04
DAV:  87    -0.245580158749E+04    0.22182E-05   -0.29339E-04 12768   0.258E-02    0.778E-05
DAV:  88    -0.245580159001E+04   -0.25216E-05   -0.29132E-04 12768   0.254E-02    0.161E-04
DAV:  89    -0.245580158755E+04    0.24617E-05   -0.29850E-04 12768   0.260E-02    0.783E-05
DAV:  90    -0.245580159030E+04   -0.27567E-05   -0.29526E-04 12768   0.254E-02    0.160E-04
DAV:  91    -0.245580158767E+04    0.26319E-05   -0.30421E-04 12768   0.261E-02    0.794E-05
DAV:  92    -0.245580159064E+04   -0.29665E-05   -0.30043E-04 12768   0.255E-02    0.152E-04
DAV:  93    -0.245580158795E+04    0.26840E-05   -0.31193E-04 12768   0.263E-02    0.797E-05
DAV:  94    -0.245580159104E+04   -0.30822E-05   -0.30810E-04 12768   0.257E-02    0.133E-04
DAV:  95    -0.245580158841E+04    0.26234E-05   -0.32193E-04 12768   0.266E-02    0.822E-05
DAV:  96    -0.245580159146E+04   -0.30502E-05   -0.31805E-04 12768   0.259E-02    0.104E-04
DAV:  97    -0.245580158895E+04    0.25127E-05   -0.33240E-04 12768   0.270E-02    0.108E-04
DAV:  98    -0.245580159174E+04   -0.27866E-05   -0.32739E-04 12768   0.262E-02    0.813E-05
DAV:  99    -0.245580158948E+04    0.22518E-05   -0.34081E-04 12768   0.272E-02    0.166E-04
DAV: 100    -0.245580159191E+04   -0.24287E-05   -0.33531E-04 12768   0.266E-02    0.951E-05
DAV: 101    -0.245580158995E+04    0.19647E-05   -0.34710E-04 12768   0.275E-02    0.233E-04
DAV: 102    -0.245580159200E+04   -0.20537E-05   -0.34142E-04 12768   0.269E-02    0.111E-04
DAV: 103    -0.245580159031E+04    0.16894E-05   -0.35135E-04 12768   0.277E-02    0.277E-04
DAV: 104    -0.245580159202E+04   -0.17088E-05   -0.34558E-04 12768   0.272E-02    0.119E-04
DAV: 105    -0.245580159055E+04    0.14713E-05   -0.35339E-04 12768   0.279E-02    0.297E-04
DAV: 106    -0.245580159197E+04   -0.14188E-05   -0.34766E-04 12768   0.273E-02    0.111E-04
DAV: 107    -0.245580159066E+04    0.13061E-05   -0.35346E-04 12768   0.279E-02    0.294E-04
DAV: 108    -0.245580159187E+04   -0.12064E-05   -0.34788E-04 12768   0.274E-02    0.101E-04
DAV: 109    -0.245580159068E+04    0.11930E-05   -0.35230E-04 12768   0.279E-02    0.284E-04
DAV: 110    -0.245580159176E+04   -0.10860E-05   -0.34726E-04 12768   0.274E-02    0.931E-05
DAV: 111    -0.245580159068E+04    0.10842E-05   -0.35089E-04 12768   0.279E-02    0.275E-04
DAV: 112    -0.245580159163E+04   -0.94944E-06   -0.34609E-04 12768   0.274E-02    0.876E-05
DAV: 113    -0.245580159067E+04    0.96030E-06   -0.34907E-04 12768   0.278E-02    0.260E-04
DAV: 114    -0.245580159150E+04   -0.83051E-06   -0.34462E-04 12768   0.274E-02    0.862E-05
DAV: 115    -0.245580159061E+04    0.88289E-06   -0.34707E-04 12768   0.278E-02    0.247E-04
DAV: 116    -0.245580159136E+04   -0.74630E-06   -0.34281E-04 12768   0.273E-02    0.907E-05
DAV: 117    -0.245580159060E+04    0.76418E-06   -0.34506E-04 12768   0.277E-02    0.221E-04
DAV: 118    -0.245580159127E+04   -0.67185E-06   -0.34147E-04 12768   0.273E-02    0.909E-05
DAV: 119    -0.245580159060E+04    0.66409E-06   -0.34356E-04 12768   0.276E-02    0.186E-04
DAV: 120    -0.245580159126E+04   -0.65941E-06   -0.34105E-04 12768   0.273E-02    0.747E-05
DAV: 121    -0.245580159068E+04    0.58892E-06   -0.34336E-04 12768   0.276E-02    0.124E-04
DAV: 122    -0.245580159127E+04   -0.59286E-06   -0.34075E-04 12768   0.272E-02    0.681E-05
DAV: 123    -0.245580159075E+04    0.52268E-06   -0.34407E-04 12768   0.276E-02    0.101E-04
DAV: 124    -0.245580159126E+04   -0.51034E-06   -0.34134E-04 12768   0.272E-02    0.690E-05
DAV: 125    -0.245580159084E+04    0.41106E-06   -0.34478E-04 12768   0.276E-02    0.872E-05
DAV: 126    -0.245580159121E+04   -0.36381E-06   -0.34202E-04 12768   0.272E-02    0.733E-05
DAV: 127    -0.245580159099E+04    0.22095E-06   -0.34559E-04 12768   0.276E-02    0.768E-05
DAV: 128    -0.245580159116E+04   -0.17139E-06   -0.34263E-04 12768   0.271E-02    0.844E-05
DAV: 129    -0.245580159119E+04   -0.32611E-07   -0.34638E-04 12768   0.275E-02    0.734E-05
DAV: 130    -0.245580159108E+04    0.10763E-06   -0.34372E-04 12768   0.271E-02    0.104E-04
DAV: 131    -0.245580159138E+04   -0.29971E-06   -0.34751E-04 12768   0.275E-02    0.735E-05
DAV: 132    -0.245580159101E+04    0.37699E-06   -0.34506E-04 12768   0.271E-02    0.124E-04
DAV: 133    -0.245580159161E+04   -0.60639E-06   -0.34905E-04 12768   0.275E-02    0.722E-05
DAV: 134    -0.245580159096E+04    0.65732E-06   -0.34699E-04 12768   0.272E-02    0.144E-04
DAV: 135    -0.245580159185E+04   -0.89550E-06   -0.35101E-04 12768   0.276E-02    0.725E-05
DAV: 136    -0.245580159091E+04    0.94493E-06   -0.34910E-04 12768   0.272E-02    0.162E-04
DAV: 137    -0.245580159207E+04   -0.11647E-05   -0.35277E-04 12768   0.276E-02    0.747E-05
DAV: 138    -0.245580159086E+04    0.12152E-05   -0.35085E-04 12768   0.273E-02    0.174E-04
DAV: 139    -0.245580159225E+04   -0.13919E-05   -0.35398E-04 12768   0.276E-02    0.809E-05
DAV: 140    -0.245580159083E+04    0.14189E-05   -0.35215E-04 12768   0.273E-02    0.180E-04
DAV: 141    -0.245580159237E+04   -0.15401E-05   -0.35466E-04 12768   0.276E-02    0.888E-05
DAV: 142    -0.245580159076E+04    0.16092E-05   -0.35288E-04 12768   0.273E-02    0.181E-04
DAV: 143    -0.245580159244E+04   -0.16791E-05   -0.35482E-04 12768   0.276E-02    0.964E-05
DAV: 144    -0.245580159073E+04    0.17125E-05   -0.35294E-04 12768   0.274E-02    0.183E-04
DAV: 145    -0.245580159247E+04   -0.17438E-05   -0.35445E-04 12768   0.276E-02    0.103E-04
DAV: 146    -0.245580159066E+04    0.18086E-05   -0.35244E-04 12768   0.273E-02    0.183E-04
DAV: 147    -0.245580159241E+04   -0.17527E-05   -0.35346E-04 12768   0.276E-02    0.104E-04
DAV: 148    -0.245580159060E+04    0.18123E-05   -0.35114E-04 12768   0.273E-02    0.158E-04
DAV: 149    -0.245580159246E+04   -0.18567E-05   -0.35315E-04 12768   0.275E-02    0.140E-04
DAV: 150    -0.245580159060E+04    0.18591E-05   -0.35110E-04 12768   0.273E-02    0.137E-04
DAV: 151    -0.245580159248E+04   -0.18841E-05   -0.35276E-04 12768   0.275E-02    0.159E-04
DAV: 152    -0.245580159059E+04    0.18934E-05   -0.35068E-04 12768   0.273E-02    0.129E-04
DAV: 153    -0.245580159243E+04   -0.18372E-05   -0.35187E-04 12768   0.275E-02    0.178E-04
DAV: 154    -0.245580159059E+04    0.18387E-05   -0.34962E-04 12768   0.272E-02    0.111E-04
DAV: 155    -0.245580159238E+04   -0.17889E-05   -0.35103E-04 12768   0.274E-02    0.194E-04
DAV: 156    -0.245580159059E+04    0.17901E-05   -0.34884E-04 12768   0.272E-02    0.109E-04
DAV: 157    -0.245580159233E+04   -0.17460E-05   -0.35036E-04 12768   0.274E-02    0.201E-04
DAV: 158    -0.245580159059E+04    0.17400E-05   -0.34819E-04 12768   0.271E-02    0.108E-04
DAV: 159    -0.245580159231E+04   -0.17159E-05   -0.35004E-04 12768   0.274E-02    0.207E-04
DAV: 160    -0.245580159061E+04    0.16975E-05   -0.34794E-04 12768   0.271E-02    0.109E-04
DAV: 161    -0.245580159230E+04   -0.16841E-05   -0.35005E-04 12768   0.273E-02    0.211E-04
DAV: 162    -0.245580159062E+04    0.16761E-05   -0.34795E-04 12768   0.271E-02    0.115E-04
DAV: 163    -0.245580159236E+04   -0.17381E-05   -0.35084E-04 12768   0.273E-02    0.201E-04
DAV: 164    -0.245580159064E+04    0.17179E-05   -0.34895E-04 12768   0.271E-02    0.124E-04
DAV: 165    -0.245580159242E+04   -0.17761E-05   -0.35189E-04 12768   0.273E-02    0.196E-04
DAV: 166    -0.245580159068E+04    0.17398E-05   -0.35006E-04 12768   0.271E-02    0.128E-04
DAV: 167    -0.245580159255E+04   -0.18748E-05   -0.35369E-04 12768   0.273E-02    0.192E-04
DAV: 168    -0.245580159074E+04    0.18135E-05   -0.35219E-04 12768   0.272E-02    0.136E-04
DAV: 169    -0.245580159265E+04   -0.19099E-05   -0.35555E-04 12768   0.274E-02    0.190E-04
DAV: 170    -0.245580159079E+04    0.18558E-05   -0.35380E-04 12768   0.272E-02    0.140E-04
DAV: 171    -0.245580159271E+04   -0.19216E-05   -0.35695E-04 12768   0.274E-02    0.190E-04
DAV: 172    -0.245580159079E+04    0.19223E-05   -0.35453E-04 12768   0.272E-02    0.131E-04
DAV: 173    -0.245580159277E+04   -0.19787E-05   -0.35742E-04 12768   0.274E-02    0.213E-04
DAV: 174    -0.245580159082E+04    0.19500E-05   -0.35505E-04 12768   0.272E-02    0.115E-04
DAV: 175    -0.245580159286E+04   -0.20386E-05   -0.35813E-04 12768   0.274E-02    0.221E-04
DAV: 176    -0.245580159083E+04    0.20307E-05   -0.35588E-04 12768   0.273E-02    0.121E-04
DAV: 177    -0.245580159289E+04   -0.20599E-05   -0.35852E-04 12768   0.275E-02    0.224E-04
DAV: 178    -0.245580159083E+04    0.20552E-05   -0.35597E-04 12768   0.273E-02    0.109E-04
DAV: 179    -0.245580159293E+04   -0.20982E-05   -0.35859E-04 12768   0.275E-02    0.234E-04
DAV: 180    -0.245580159083E+04    0.21000E-05   -0.35615E-04 12768   0.273E-02    0.113E-04
DAV: 181    -0.245580159294E+04   -0.21119E-05   -0.35863E-04 12768   0.275E-02    0.233E-04
DAV: 182    -0.245580159078E+04    0.21613E-05   -0.35586E-04 12768   0.273E-02    0.108E-04
DAV: 183    -0.245580159297E+04   -0.21862E-05   -0.35838E-04 12768   0.275E-02    0.233E-04
DAV: 184    -0.245580159075E+04    0.22139E-05   -0.35568E-04 12768   0.274E-02    0.113E-04
DAV: 185    -0.245580159295E+04   -0.22002E-05   -0.35780E-04 12768   0.275E-02    0.235E-04
DAV: 186    -0.245580159071E+04    0.22468E-05   -0.35485E-04 12768   0.273E-02    0.106E-04
DAV: 187    -0.245580159291E+04   -0.22032E-05   -0.35665E-04 12768   0.275E-02    0.232E-04
DAV: 188    -0.245580159064E+04    0.22730E-05   -0.35366E-04 12768   0.273E-02    0.120E-04
DAV: 189    -0.245580159276E+04   -0.21263E-05   -0.35482E-04 12768   0.275E-02    0.224E-04
DAV: 190    -0.245580159054E+04    0.22247E-05   -0.35122E-04 12768   0.273E-02    0.115E-04
DAV: 191    -0.245580159268E+04   -0.21446E-05   -0.35295E-04 12768   0.274E-02    0.223E-04
DAV: 192    -0.245580159043E+04    0.22582E-05   -0.34927E-04 12768   0.273E-02    0.120E-04
DAV: 193    -0.245580159261E+04   -0.21866E-05   -0.35119E-04 12768   0.274E-02    0.225E-04
DAV: 194    -0.245580159030E+04    0.23072E-05   -0.34728E-04 12768   0.272E-02    0.110E-04
DAV: 195    -0.245580159259E+04   -0.22864E-05   -0.34982E-04 12768   0.274E-02    0.231E-04
DAV: 196    -0.245580159021E+04    0.23847E-05   -0.34599E-04 12768   0.272E-02    0.110E-04
DAV: 197    -0.245580159258E+04   -0.23731E-05   -0.34873E-04 12768   0.274E-02    0.233E-04
DAV: 198    -0.245580159010E+04    0.24762E-05   -0.34460E-04 12768   0.272E-02    0.101E-04
DAV: 199    -0.245580159257E+04   -0.24621E-05   -0.34755E-04 12768   0.275E-02    0.233E-04
DAV: 200    -0.245580159000E+04    0.25615E-05   -0.34325E-04 12768   0.272E-02
   7 F= -.24558016E+04 E0= -.24557703E+04  d E =-.715459E-02
 curvature:  -4.96 expect dE=-0.431E-02 dE for cont linesearch -0.716E-03
 ZBRENT: increasing intervall
 opt :   9.9463  next Energy= -2455.799407 (dE=-0.497E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245576474947E+04    0.36843E-01   -0.53142E+00 13704   0.574E+00    0.871E-01
DAV:   2    -0.245580035998E+04   -0.35611E-01   -0.40031E-01 13776   0.121E+00    0.556E-01
DAV:   3    -0.245580102323E+04   -0.66326E-03   -0.51386E-02 18240   0.485E-01    0.411E-01
DAV:   4    -0.245580113683E+04   -0.11360E-03   -0.25385E-02 16552   0.330E-01    0.296E-01
DAV:   5    -0.245580052908E+04    0.60775E-03   -0.12397E-02 16032   0.243E-01    0.216E-01
DAV:   6    -0.245580007887E+04    0.45021E-03   -0.40951E-03 15816   0.172E-01    0.645E-02
DAV:   7    -0.245579987370E+04    0.20516E-03   -0.79606E-04 15624   0.664E-02    0.464E-02
DAV:   8    -0.245579991903E+04   -0.45330E-04   -0.37144E-04 16328   0.441E-02    0.315E-02
DAV:   9    -0.245579990004E+04    0.18997E-04   -0.25274E-04 14664   0.343E-02    0.251E-02
DAV:  10    -0.245579995529E+04   -0.55250E-04   -0.17587E-04 14464   0.304E-02    0.192E-02
DAV:  11    -0.245579999634E+04   -0.41053E-04   -0.68174E-05 15720   0.199E-02    0.125E-02
DAV:  12    -0.245580000584E+04   -0.94964E-05   -0.35666E-05 15792   0.139E-02    0.113E-02
DAV:  13    -0.245580002380E+04   -0.17965E-04   -0.47925E-05 14056   0.147E-02    0.783E-03
DAV:  14    -0.245580004588E+04   -0.22081E-04   -0.42669E-05 13624   0.117E-02    0.775E-03
DAV:  15    -0.245580006491E+04   -0.19025E-04   -0.30726E-05 14112   0.105E-02    0.612E-03
DAV:  16    -0.245580006645E+04   -0.15446E-05   -0.37826E-05 13296   0.121E-02    0.569E-03
DAV:  17    -0.245580008282E+04   -0.16371E-04   -0.31035E-05 13592   0.984E-03    0.612E-03
DAV:  18    -0.245580010151E+04   -0.18683E-04   -0.29041E-05 14072   0.911E-03    0.579E-03
DAV:  19    -0.245580010758E+04   -0.60778E-05   -0.37964E-05 13600   0.100E-02    0.591E-03
DAV:  20    -0.245580011556E+04   -0.79739E-05   -0.44775E-05 13272   0.104E-02    0.614E-03
DAV:  21    -0.245580011790E+04   -0.23447E-05   -0.49500E-05 12984   0.117E-02    0.649E-03
DAV:  22    -0.245580012698E+04   -0.90771E-05   -0.49349E-05 12928   0.106E-02    0.691E-03
DAV:  23    -0.245580013183E+04   -0.48485E-05   -0.43932E-05 12824   0.101E-02    0.645E-03
DAV:  24    -0.245580011940E+04    0.12429E-04   -0.44801E-05 12928   0.104E-02    0.683E-03
DAV:  25    -0.245580013383E+04   -0.14434E-04   -0.40749E-05 12928   0.983E-03    0.657E-03
DAV:  26    -0.245580011908E+04    0.14749E-04   -0.11906E-04 12952   0.162E-02    0.999E-03
DAV:  27    -0.245580008444E+04    0.34644E-04   -0.74563E-05 12912   0.141E-02    0.844E-03
DAV:  28    -0.245580008586E+04   -0.14169E-05   -0.69000E-05 12872   0.119E-02    0.704E-03
DAV:  29    -0.245580009787E+04   -0.12016E-04   -0.67832E-05 12912   0.125E-02    0.709E-03
DAV:  30    -0.245580009421E+04    0.36630E-05   -0.77562E-05 12928   0.131E-02    0.722E-03
DAV:  31    -0.245580010347E+04   -0.92613E-05   -0.95298E-05 12952   0.148E-02    0.615E-03
DAV:  32    -0.245580011295E+04   -0.94793E-05   -0.10105E-04 13000   0.160E-02    0.657E-03
DAV:  33    -0.245580012389E+04   -0.10936E-04   -0.13279E-04 13344   0.180E-02    0.795E-03
DAV:  34    -0.245580007980E+04    0.44081E-04   -0.27003E-04 13136   0.358E-02    0.841E-03
DAV:  35    -0.245580010841E+04   -0.28601E-04   -0.30109E-04 13104   0.306E-02    0.429E-03
DAV:  36    -0.245580008692E+04    0.21486E-04   -0.27037E-04 13560   0.331E-02    0.573E-03
DAV:  37    -0.245580007200E+04    0.14919E-04   -0.10641E-04 13064   0.181E-02    0.830E-03
DAV:  38    -0.245580007257E+04   -0.56659E-06   -0.88281E-05 13024   0.204E-02    0.929E-03
DAV:  39    -0.245580005184E+04    0.20729E-04   -0.40462E-05 13936   0.118E-02    0.942E-03
DAV:  40    -0.245580004142E+04    0.10420E-04   -0.69122E-05 13352   0.150E-02    0.764E-03
DAV:  41    -0.245580006717E+04   -0.25755E-04   -0.13017E-04 13304   0.197E-02    0.855E-03
DAV:  42    -0.245580006964E+04   -0.24674E-05   -0.12596E-04 13408   0.186E-02    0.968E-03
DAV:  43    -0.245580003657E+04    0.33075E-04   -0.73206E-05 13520   0.145E-02    0.100E-02
DAV:  44    -0.245580006928E+04   -0.32713E-04   -0.91689E-05 13280   0.149E-02    0.109E-02
DAV:  45    -0.245580004148E+04    0.27797E-04   -0.11770E-04 13016   0.172E-02    0.122E-02
DAV:  46    -0.245580006091E+04   -0.19422E-04   -0.10623E-04 13200   0.154E-02    0.117E-02
DAV:  47    -0.245580003247E+04    0.28435E-04   -0.14107E-04 12960   0.188E-02    0.112E-02
DAV:  48    -0.245580002292E+04    0.95469E-05   -0.12936E-04 13008   0.174E-02    0.646E-03
DAV:  49    -0.245580000225E+04    0.20678E-04   -0.16013E-04 12960   0.205E-02    0.531E-03
DAV:  50    -0.245580001356E+04   -0.11316E-04   -0.90215E-05 13304   0.151E-02    0.569E-03
DAV:  51    -0.245580000316E+04    0.10398E-04   -0.13053E-04 12936   0.207E-02    0.313E-03
DAV:  52    -0.245580000279E+04    0.37488E-06   -0.13597E-04 12936   0.207E-02    0.317E-03
DAV:  53    -0.245580002789E+04   -0.25105E-04   -0.20809E-04 13032   0.244E-02    0.109E-02
DAV:  54    -0.245580008080E+04   -0.52908E-04   -0.21774E-04 13096   0.246E-02    0.113E-02
DAV:  55    -0.245580003529E+04    0.45513E-04   -0.17482E-04 13008   0.218E-02    0.919E-03
DAV:  56    -0.245580002189E+04    0.13395E-04   -0.23435E-04 13376   0.268E-02    0.107E-02
DAV:  57    -0.245580003514E+04   -0.13242E-04   -0.22572E-04 13184   0.253E-02    0.110E-02
DAV:  58    -0.245580003885E+04   -0.37152E-05   -0.22795E-04 12912   0.245E-02    0.117E-02
DAV:  59    -0.245580002142E+04    0.17426E-04   -0.26818E-04 12816   0.277E-02    0.826E-03
DAV:  60    -0.245580000231E+04    0.19119E-04   -0.27423E-04 12896   0.301E-02    0.510E-03
DAV:  61    -0.245580000378E+04   -0.14767E-05   -0.23234E-04 12856   0.237E-02    0.288E-03
DAV:  62    -0.245580002107E+04   -0.17292E-04   -0.23688E-04 12824   0.254E-02    0.502E-03
DAV:  63    -0.245580002163E+04   -0.55879E-06   -0.27564E-04 12816   0.296E-02    0.283E-03
DAV:  64    -0.245580002122E+04    0.40806E-06   -0.22641E-04 12880   0.242E-02    0.256E-03
DAV:  65    -0.245580002245E+04   -0.12300E-05   -0.20867E-04 12920   0.218E-02    0.257E-04
DAV:  66    -0.245580002337E+04   -0.91255E-06   -0.19602E-04 12848   0.224E-02    0.117E-03
DAV:  67    -0.245580002443E+04   -0.10585E-05   -0.17533E-04 12872   0.201E-02    0.812E-04
DAV:  68    -0.245580002525E+04   -0.81951E-06   -0.18223E-04 12864   0.210E-02    0.745E-04
DAV:  69    -0.245580002529E+04   -0.46282E-07   -0.17920E-04 12840   0.204E-02    0.467E-04
DAV:  70    -0.245580002630E+04   -0.10074E-05   -0.18982E-04 12840   0.209E-02    0.532E-04
DAV:  71    -0.245580002612E+04    0.17904E-06   -0.19499E-04 12824   0.208E-02    0.296E-04
DAV:  72    -0.245580002673E+04   -0.60573E-06   -0.19924E-04 12816   0.208E-02    0.567E-04
DAV:  73    -0.245580002652E+04    0.20599E-06   -0.20142E-04 12784   0.209E-02    0.243E-04
DAV:  74    -0.245580002694E+04   -0.41946E-06   -0.20289E-04 12784   0.209E-02    0.420E-04
DAV:  75    -0.245580002689E+04    0.45366E-07   -0.20661E-04 12784   0.211E-02    0.162E-04
DAV:  76    -0.245580002709E+04   -0.19721E-06   -0.20761E-04 12784   0.210E-02    0.380E-04
DAV:  77    -0.245580002731E+04   -0.22254E-06   -0.21387E-04 12784   0.213E-02    0.105E-04
DAV:  78    -0.245580002730E+04    0.11984E-07   -0.21516E-04 12768   0.212E-02    0.344E-04
DAV:  79    -0.245580002778E+04   -0.47698E-06   -0.22233E-04 12768   0.217E-02    0.934E-05
DAV:  80    -0.245580002760E+04    0.17379E-06   -0.22442E-04 12768   0.216E-02    0.350E-04
DAV:  81    -0.245580002824E+04   -0.63807E-06   -0.23165E-04 12768   0.220E-02    0.936E-05
DAV:  82    -0.245580002796E+04    0.28701E-06   -0.23401E-04 12768   0.220E-02    0.336E-04
DAV:  83    -0.245580002866E+04   -0.70731E-06   -0.24022E-04 12768   0.224E-02    0.933E-05
DAV:  84    -0.245580002825E+04    0.41759E-06   -0.24211E-04 12768   0.224E-02    0.331E-04
DAV:  85    -0.245580002896E+04   -0.71313E-06   -0.24647E-04 12768   0.227E-02    0.943E-05
DAV:  86    -0.245580002843E+04    0.52419E-06   -0.24747E-04 12768   0.226E-02    0.328E-04
DAV:  87    -0.245580002912E+04   -0.68837E-06   -0.25001E-04 12768   0.228E-02    0.102E-04
DAV:  88    -0.245580002853E+04    0.58844E-06   -0.25017E-04 12768   0.228E-02    0.314E-04
DAV:  89    -0.245580002921E+04   -0.67800E-06   -0.25157E-04 12768   0.229E-02    0.112E-04
DAV:  90    -0.245580002858E+04    0.63146E-06   -0.25138E-04 12768   0.228E-02    0.310E-04
DAV:  91    -0.245580002924E+04   -0.65651E-06   -0.25204E-04 12768   0.229E-02    0.120E-04
DAV:  92    -0.245580002858E+04    0.65313E-06   -0.25149E-04 12768   0.228E-02    0.302E-04
DAV:  93    -0.245580002923E+04   -0.64331E-06   -0.25178E-04 12768   0.229E-02    0.127E-04
DAV:  94    -0.245580002859E+04    0.64213E-06   -0.25126E-04 12768   0.228E-02    0.293E-04
DAV:  95    -0.245580002922E+04   -0.63403E-06   -0.25147E-04 12768   0.228E-02    0.131E-04
DAV:  96    -0.245580002859E+04    0.63259E-06   -0.25098E-04 12768   0.228E-02    0.284E-04
DAV:  97    -0.245580002922E+04   -0.63336E-06   -0.25123E-04 12768   0.228E-02    0.141E-04
DAV:  98    -0.245580002860E+04    0.61815E-06   -0.25084E-04 12768   0.228E-02    0.272E-04
DAV:  99    -0.245580002922E+04   -0.61858E-06   -0.25122E-04 12768   0.228E-02    0.136E-04
DAV: 100    -0.245580002862E+04    0.60100E-06   -0.25087E-04 12768   0.227E-02    0.265E-04
DAV: 101    -0.245580002922E+04   -0.60366E-06   -0.25132E-04 12768   0.228E-02    0.143E-04
DAV: 102    -0.245580002865E+04    0.57068E-06   -0.25101E-04 12768   0.227E-02    0.259E-04
DAV: 103    -0.245580002925E+04   -0.59240E-06   -0.25174E-04 12768   0.228E-02    0.139E-04
DAV: 104    -0.245580002867E+04    0.57247E-06   -0.25143E-04 12768   0.228E-02    0.255E-04
DAV: 105    -0.245580002926E+04   -0.58362E-06   -0.25203E-04 12768   0.228E-02    0.146E-04
DAV: 106    -0.245580002870E+04    0.55557E-06   -0.25151E-04 12768   0.227E-02    0.243E-04
DAV: 107    -0.245580002927E+04   -0.56907E-06   -0.25229E-04 12768   0.228E-02    0.145E-04
DAV: 108    -0.245580002872E+04    0.55307E-06   -0.25186E-04 12768   0.227E-02    0.241E-04
DAV: 109    -0.245580002928E+04   -0.55892E-06   -0.25259E-04 12768   0.228E-02    0.151E-04
DAV: 110    -0.245580002876E+04    0.52035E-06   -0.25200E-04 12768   0.227E-02    0.229E-04
DAV: 111    -0.245580002929E+04   -0.53790E-06   -0.25292E-04 12768   0.228E-02    0.154E-04
DAV: 112    -0.245580002879E+04    0.50401E-06   -0.25245E-04 12768   0.227E-02    0.231E-04
DAV: 113    -0.245580002929E+04   -0.50544E-06   -0.25329E-04 12768   0.228E-02    0.156E-04
DAV: 114    -0.245580002882E+04    0.47448E-06   -0.25262E-04 12768   0.227E-02    0.224E-04
DAV: 115    -0.245580002929E+04   -0.46909E-06   -0.25347E-04 12768   0.228E-02    0.155E-04
DAV: 116    -0.245580002883E+04    0.45569E-06   -0.25269E-04 12768   0.227E-02    0.228E-04
DAV: 117    -0.245580002926E+04   -0.43041E-06   -0.25337E-04 12768   0.228E-02    0.160E-04
DAV: 118    -0.245580002885E+04    0.41376E-06   -0.25258E-04 12768   0.227E-02    0.216E-04
DAV: 119    -0.245580002925E+04   -0.40283E-06   -0.25333E-04 12768   0.228E-02    0.168E-04
DAV: 120    -0.245580002888E+04    0.37235E-06   -0.25250E-04 12768   0.227E-02    0.215E-04
DAV: 121    -0.245580002923E+04   -0.35368E-06   -0.25332E-04 12768   0.228E-02    0.172E-04
DAV: 122    -0.245580002890E+04    0.33111E-06   -0.25244E-04 12768   0.227E-02    0.213E-04
DAV: 123    -0.245580002922E+04   -0.31619E-06   -0.25331E-04 12768   0.228E-02    0.172E-04
DAV: 124    -0.245580002892E+04    0.30145E-06   -0.25244E-04 12768   0.227E-02    0.216E-04
DAV: 125    -0.245580002919E+04   -0.27582E-06   -0.25326E-04 12768   0.228E-02    0.173E-04
DAV: 126    -0.245580002893E+04    0.26135E-06   -0.25231E-04 12768   0.227E-02    0.218E-04
DAV: 127    -0.245580002927E+04   -0.33734E-06   -0.25445E-04 12768   0.228E-02    0.155E-04
DAV: 128    -0.245580002899E+04    0.28130E-06   -0.25406E-04 12768   0.227E-02    0.228E-04
DAV: 129    -0.245580002929E+04   -0.29805E-06   -0.25538E-04 12768   0.228E-02    0.164E-04
DAV: 130    -0.245580002904E+04    0.24899E-06   -0.25471E-04 12768   0.228E-02    0.229E-04
DAV: 131    -0.245580002930E+04   -0.26283E-06   -0.25588E-04 12768   0.229E-02    0.163E-04
DAV: 132    -0.245580002906E+04    0.24011E-06   -0.25496E-04 12768   0.228E-02    0.228E-04
DAV: 133    -0.245580002934E+04   -0.28434E-06   -0.25642E-04 12768   0.228E-02    0.174E-04
DAV: 134    -0.245580002908E+04    0.26223E-06   -0.25562E-04 12768   0.228E-02    0.224E-04
DAV: 135    -0.245580002939E+04   -0.30279E-06   -0.25688E-04 12768   0.229E-02    0.179E-04
DAV: 136    -0.245580002912E+04    0.26839E-06   -0.25623E-04 12768   0.228E-02    0.219E-04
DAV: 137    -0.245580002940E+04   -0.28148E-06   -0.25722E-04 12768   0.229E-02    0.183E-04
DAV: 138    -0.245580002914E+04    0.25610E-06   -0.25656E-04 12768   0.228E-02    0.220E-04
DAV: 139    -0.245580002939E+04   -0.24835E-06   -0.25735E-04 12768   0.229E-02    0.189E-04
DAV: 140    -0.245580002916E+04    0.23166E-06   -0.25661E-04 12768   0.228E-02    0.217E-04
DAV: 141    -0.245580002938E+04   -0.22369E-06   -0.25731E-04 12768   0.229E-02    0.191E-04
DAV: 142    -0.245580002916E+04    0.22116E-06   -0.25658E-04 12768   0.228E-02    0.219E-04
DAV: 143    -0.245580002937E+04   -0.20492E-06   -0.25725E-04 12768   0.229E-02    0.196E-04
DAV: 144    -0.245580002917E+04    0.19291E-06   -0.25644E-04 12768   0.228E-02    0.215E-04
DAV: 145    -0.245580002935E+04   -0.17496E-06   -0.25714E-04 12768   0.229E-02    0.196E-04
DAV: 146    -0.245580002918E+04    0.17172E-06   -0.25639E-04 12768   0.228E-02    0.218E-04
DAV: 147    -0.245580002934E+04   -0.16090E-06   -0.25707E-04 12768   0.228E-02    0.201E-04
DAV: 148    -0.245580002918E+04    0.15500E-06   -0.25624E-04 12768   0.228E-02    0.217E-04
DAV: 149    -0.245580002932E+04   -0.13893E-06   -0.25692E-04 12768   0.228E-02    0.198E-04
DAV: 150    -0.245580002918E+04    0.13645E-06   -0.25619E-04 12768   0.228E-02    0.219E-04
DAV: 151    -0.245580002931E+04   -0.12884E-06   -0.25690E-04 12768   0.228E-02    0.204E-04
DAV: 152    -0.245580002919E+04    0.12392E-06   -0.25608E-04 12768   0.228E-02    0.218E-04
DAV: 153    -0.245580002930E+04   -0.10993E-06   -0.25674E-04 12768   0.228E-02    0.200E-04
DAV: 154    -0.245580002919E+04    0.10916E-06   -0.25602E-04 12768   0.228E-02    0.221E-04
DAV: 155    -0.245580002929E+04   -0.10134E-06   -0.25670E-04 12768   0.228E-02    0.205E-04
DAV: 156    -0.245580002920E+04    0.91844E-07   -0.25594E-04 12768   0.228E-02    0.219E-04
DAV: 157    -0.245580002928E+04   -0.80443E-07   -0.25665E-04 12768   0.228E-02    0.199E-04
DAV: 158    -0.245580002920E+04    0.79955E-07   -0.25601E-04 12768   0.228E-02    0.222E-04
DAV: 159    -0.245580002928E+04   -0.78682E-07   -0.25674E-04 12768   0.228E-02    0.203E-04
DAV: 160    -0.245580002920E+04    0.74266E-07   -0.25602E-04 12768   0.228E-02    0.222E-04
DAV: 161    -0.245580002927E+04   -0.69260E-07   -0.25669E-04 12768   0.228E-02    0.203E-04
DAV: 162    -0.245580002921E+04    0.60209E-07   -0.25599E-04 12768   0.228E-02    0.218E-04
DAV: 163    -0.245580002927E+04   -0.55385E-07   -0.25671E-04 12768   0.228E-02    0.201E-04
DAV: 164    -0.245580002922E+04    0.49200E-07   -0.25607E-04 12768   0.228E-02    0.222E-04
DAV: 165    -0.245580002926E+04   -0.38439E-07   -0.25669E-04 12768   0.228E-02    0.205E-04
DAV: 166    -0.245580002923E+04    0.28784E-07   -0.25595E-04 12768   0.228E-02    0.217E-04
DAV: 167    -0.245580002926E+04   -0.28063E-07   -0.25664E-04 12768   0.228E-02    0.203E-04
DAV: 168    -0.245580002923E+04    0.28122E-07   -0.25598E-04 12768   0.228E-02    0.221E-04
DAV: 169    -0.245580002925E+04   -0.24724E-07   -0.25666E-04 12768   0.228E-02    0.207E-04
DAV: 170    -0.245580002923E+04    0.23349E-07   -0.25593E-04 12768   0.228E-02    0.216E-04
DAV: 171    -0.245580002925E+04   -0.22061E-07   -0.25663E-04 12768   0.228E-02    0.202E-04
DAV: 172    -0.245580002924E+04    0.15025E-07   -0.25605E-04 12768   0.228E-02    0.221E-04
DAV: 173    -0.245580002925E+04   -0.91968E-08   -0.25667E-04 12768   0.228E-02    0.207E-04
DAV: 174    -0.245580002924E+04    0.88112E-08   -0.25594E-04 12768   0.228E-02    0.218E-04
DAV: 175    -0.245580002924E+04    0.72760E-09   -0.25654E-04 12768   0.228E-02    0.203E-04
DAV: 176    -0.245580002924E+04   -0.61336E-08   -0.25596E-04 12768   0.228E-02    0.221E-04
DAV: 177    -0.245580002923E+04    0.15600E-07   -0.25655E-04 12768   0.228E-02    0.208E-04
DAV: 178    -0.245580002925E+04   -0.18175E-07   -0.25583E-04 12768   0.228E-02    0.218E-04
DAV: 179    -0.245580002923E+04    0.20249E-07   -0.25640E-04 12768   0.228E-02    0.204E-04
DAV: 180    -0.245580002924E+04   -0.17499E-07   -0.25587E-04 12768   0.228E-02    0.222E-04
DAV: 181    -0.245580002922E+04    0.23691E-07   -0.25641E-04 12768   0.228E-02    0.209E-04
DAV: 182    -0.245580002924E+04   -0.22337E-07   -0.25573E-04 12768   0.228E-02    0.221E-04
DAV: 183    -0.245580002921E+04    0.34539E-07   -0.25619E-04 12768   0.228E-02    0.206E-04
DAV: 184    -0.245580002925E+04   -0.37980E-07   -0.25567E-04 12768   0.228E-02    0.221E-04
DAV: 185    -0.245580002921E+04    0.38381E-07   -0.25616E-04 12768   0.228E-02    0.213E-04
DAV: 186    -0.245580002924E+04   -0.36533E-07   -0.25550E-04 12768   0.228E-02    0.218E-04
DAV: 187    -0.245580002920E+04    0.46457E-07   -0.25596E-04 12768   0.228E-02    0.209E-04
DAV: 188    -0.245580002925E+04   -0.48065E-07   -0.25546E-04 12768   0.228E-02    0.223E-04
DAV: 189    -0.245580002919E+04    0.58506E-07   -0.25582E-04 12768   0.228E-02    0.216E-04
DAV: 190    -0.245580002924E+04   -0.54737E-07   -0.25515E-04 12768   0.228E-02    0.218E-04
DAV: 191    -0.245580002917E+04    0.70715E-07   -0.25551E-04 12768   0.227E-02    0.212E-04
DAV: 192    -0.245580002923E+04   -0.61729E-07   -0.25506E-04 12768   0.228E-02    0.224E-04
DAV: 193    -0.245580002916E+04    0.68954E-07   -0.25539E-04 12768   0.228E-02    0.218E-04
DAV: 194    -0.245580002923E+04   -0.70555E-07   -0.25477E-04 12768   0.228E-02    0.219E-04
DAV: 195    -0.245580002915E+04    0.84889E-07   -0.25507E-04 12768   0.227E-02    0.215E-04
DAV: 196    -0.245580002923E+04   -0.76900E-07   -0.25463E-04 12768   0.228E-02    0.225E-04
DAV: 197    -0.245580002914E+04    0.90804E-07   -0.25486E-04 12768   0.227E-02    0.222E-04
DAV: 198    -0.245580002922E+04   -0.88476E-07   -0.25432E-04 12768   0.227E-02    0.220E-04
DAV: 199    -0.245580002912E+04    0.10680E-06   -0.25460E-04 12768   0.227E-02    0.219E-04
DAV: 200    -0.245580002922E+04   -0.99491E-07   -0.25423E-04 12768   0.228E-02
   8 F= -.24558000E+04 E0= -.24557690E+04  d E =-.559380E-02
 curvature:  15.14 expect dE= 0.527E-01 dE for cont linesearch  0.826E-02
 ZBRENT: bracketing found
 ZBRENT: interpolating
 opt :   6.0050  next Energy= -2455.802440 (dE=-0.801E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245578850540E+04    0.11524E-01   -0.23166E+00 13664   0.377E+00    0.580E-01
DAV:   2    -0.245580314034E+04   -0.14635E-01   -0.17360E-01 13696   0.800E-01    0.361E-01
DAV:   3    -0.245580430619E+04   -0.11658E-02   -0.21658E-02 19096   0.310E-01    0.273E-01
DAV:   4    -0.245580339900E+04    0.90719E-03   -0.10928E-02 15960   0.234E-01    0.191E-01
DAV:   5    -0.245580335855E+04    0.40450E-04   -0.47819E-03 15488   0.162E-01    0.140E-01
DAV:   6    -0.245580264414E+04    0.71441E-03   -0.18068E-03 15784   0.115E-01    0.425E-02
DAV:   7    -0.245580271275E+04   -0.68612E-04   -0.70164E-04 14552   0.565E-02    0.318E-02
DAV:   8    -0.245580266429E+04    0.48460E-04   -0.48887E-04 14672   0.484E-02    0.219E-02
DAV:   9    -0.245580263432E+04    0.29965E-04   -0.42276E-04 14008   0.403E-02    0.166E-02
DAV:  10    -0.245580261510E+04    0.19229E-04   -0.43095E-04 13712   0.402E-02    0.119E-02
DAV:  11    -0.245580255467E+04    0.60423E-04   -0.34250E-04 14008   0.342E-02    0.821E-03
DAV:  12    -0.245580257370E+04   -0.19022E-04   -0.31259E-04 13704   0.310E-02    0.695E-03
DAV:  13    -0.245580252667E+04    0.47021E-04   -0.27403E-04 13344   0.284E-02    0.481E-03
DAV:  14    -0.245580253804E+04   -0.11365E-04   -0.24095E-04 13496   0.257E-02    0.397E-03
DAV:  15    -0.245580252491E+04    0.13130E-04   -0.22766E-04 13728   0.248E-02    0.431E-03
DAV:  16    -0.245580252923E+04   -0.43257E-05   -0.21470E-04 13416   0.243E-02    0.367E-03
DAV:  17    -0.245580252031E+04    0.89246E-05   -0.20676E-04 13488   0.232E-02    0.359E-03
DAV:  18    -0.245580253319E+04   -0.12878E-04   -0.20303E-04 12904   0.235E-02    0.406E-03
DAV:  19    -0.245580252190E+04    0.11286E-04   -0.19542E-04 12896   0.231E-02    0.409E-03
DAV:  20    -0.245580251947E+04    0.24350E-05   -0.20178E-04 12952   0.237E-02    0.380E-03
DAV:  21    -0.245580252559E+04   -0.61277E-05   -0.21543E-04 12896   0.244E-02    0.383E-03
DAV:  22    -0.245580255302E+04   -0.27427E-04   -0.23536E-04 12864   0.248E-02    0.623E-03
DAV:  23    -0.245580252819E+04    0.24834E-04   -0.25822E-04 12864   0.259E-02    0.546E-03
DAV:  24    -0.245580253255E+04   -0.43613E-05   -0.26522E-04 12856   0.260E-02    0.536E-03
DAV:  25    -0.245580252556E+04    0.69926E-05   -0.29013E-04 12864   0.273E-02    0.447E-03
DAV:  26    -0.245580253046E+04   -0.49026E-05   -0.30424E-04 12832   0.283E-02    0.481E-03
DAV:  27    -0.245580253598E+04   -0.55210E-05   -0.28458E-04 12880   0.274E-02    0.395E-03
DAV:  28    -0.245580250475E+04    0.31230E-04   -0.92631E-05 12976   0.162E-02    0.383E-03
DAV:  29    -0.245580251988E+04   -0.15132E-04   -0.76076E-05 13128   0.138E-02    0.399E-03
DAV:  30    -0.245580250567E+04    0.14210E-04   -0.58663E-05 12976   0.121E-02    0.413E-03
DAV:  31    -0.245580249064E+04    0.15034E-04   -0.13497E-04 13160   0.177E-02    0.448E-03
DAV:  32    -0.245580248226E+04    0.83819E-05   -0.63424E-05 12936   0.124E-02    0.442E-03
DAV:  33    -0.245580250662E+04   -0.24361E-04   -0.10488E-04 13136   0.153E-02    0.726E-03
DAV:  34    -0.245580256124E+04   -0.54626E-04   -0.21921E-04 13296   0.216E-02    0.185E-02
DAV:  35    -0.245580253106E+04    0.30178E-04   -0.16382E-04 13664   0.217E-02    0.149E-02
DAV:  36    -0.245580258019E+04   -0.49125E-04   -0.13057E-04 13608   0.175E-02    0.101E-02
DAV:  37    -0.245580253107E+04    0.49119E-04   -0.56969E-05 13672   0.130E-02    0.752E-03
DAV:  38    -0.245580254411E+04   -0.13037E-04   -0.16714E-04 13128   0.245E-02    0.403E-03
DAV:  39    -0.245580257666E+04   -0.32552E-04   -0.99116E-05 13040   0.186E-02    0.272E-03
DAV:  40    -0.245580258315E+04   -0.64914E-05   -0.15605E-04 13008   0.217E-02    0.284E-03
DAV:  41    -0.245580264893E+04   -0.65781E-04   -0.16365E-04 12808   0.230E-02    0.367E-03
DAV:  42    -0.245580264122E+04    0.77114E-05   -0.25702E-04 13112   0.315E-02    0.220E-03
DAV:  43    -0.245580263697E+04    0.42545E-05   -0.27250E-04 13416   0.271E-02    0.726E-03
DAV:  44    -0.245580262782E+04    0.91428E-05   -0.19355E-04 12952   0.243E-02    0.523E-03
DAV:  45    -0.245580262325E+04    0.45736E-05   -0.16863E-04 12832   0.202E-02    0.336E-03
DAV:  46    -0.245580261831E+04    0.49445E-05   -0.20404E-04 12824   0.233E-02    0.440E-03
DAV:  47    -0.245580265424E+04   -0.35938E-04   -0.27567E-04 12912   0.268E-02    0.198E-03
DAV:  48    -0.245580264004E+04    0.14203E-04   -0.24972E-04 12824   0.269E-02    0.335E-03
DAV:  49    -0.245580262742E+04    0.12624E-04   -0.21728E-04 12768   0.238E-02    0.599E-03
DAV:  50    -0.245580263742E+04   -0.10006E-04   -0.21072E-04 12768   0.232E-02    0.547E-03
DAV:  51    -0.245580263663E+04    0.79028E-06   -0.23077E-04 12768   0.240E-02    0.473E-03
DAV:  52    -0.245580263800E+04   -0.13727E-05   -0.24063E-04 12768   0.244E-02    0.672E-03
DAV:  53    -0.245580265521E+04   -0.17202E-04   -0.22365E-04 12768   0.240E-02    0.979E-03
DAV:  54    -0.245580268267E+04   -0.27459E-04   -0.19768E-04 12784   0.226E-02    0.134E-02
DAV:  55    -0.245580274247E+04   -0.59803E-04   -0.17863E-04 12832   0.218E-02    0.174E-02
DAV:  56    -0.245580284849E+04   -0.10602E-03   -0.16828E-04 12992   0.208E-02    0.247E-02
DAV:  57    -0.245580307585E+04   -0.22736E-03   -0.26131E-04 13048   0.249E-02    0.413E-02
DAV:  58    -0.245580332160E+04   -0.24574E-03   -0.16961E-04 13776   0.202E-02    0.532E-02
DAV:  59    -0.245580341486E+04   -0.93262E-04   -0.10191E-04 13280   0.166E-02    0.553E-02
DAV:  60    -0.245580351856E+04   -0.10370E-03   -0.11068E-04 13328   0.159E-02    0.621E-02
DAV:  61    -0.245580365023E+04   -0.13167E-03   -0.91599E-05 13512   0.159E-02    0.675E-02
DAV:  62    -0.245580366165E+04   -0.11424E-04   -0.59648E-05 13064   0.124E-02    0.667E-02
DAV:  63    -0.245580364845E+04    0.13202E-04   -0.35414E-05 12952   0.100E-02    0.666E-02
DAV:  64    -0.245580363916E+04    0.92896E-05   -0.30844E-05 12672   0.911E-03    0.662E-02
DAV:  65    -0.245580364426E+04   -0.50942E-05   -0.18831E-05 12480   0.734E-03    0.665E-02
DAV:  66    -0.245580363792E+04    0.63358E-05   -0.28792E-05 12944   0.889E-03    0.655E-02
DAV:  67    -0.245580362232E+04    0.15598E-04   -0.29400E-05 12808   0.931E-03    0.648E-02
DAV:  68    -0.245580360101E+04    0.21312E-04   -0.26350E-05 12560   0.873E-03    0.641E-02
DAV:  69    -0.245580362973E+04   -0.28723E-04   -0.18205E-05 12368   0.705E-03    0.660E-02
DAV:  70    -0.245580364655E+04   -0.16818E-04   -0.19210E-05 12528   0.749E-03    0.666E-02
DAV:  71    -0.245580374127E+04   -0.94723E-04   -0.11124E-05 12760   0.438E-03    0.725E-02
DAV:  72    -0.245580382201E+04   -0.80739E-04   -0.88687E-06 13288   0.531E-03    0.753E-02
DAV:  73    -0.245580382183E+04    0.18633E-06   -0.28789E-06 12472   0.308E-03    0.750E-02
DAV:  74    -0.245580381818E+04    0.36481E-05   -0.13800E-06 11984   0.219E-03    0.750E-02
DAV:  75    -0.245580381908E+04   -0.89838E-06   -0.78250E-07 11936   0.178E-03    0.752E-02
DAV:  76    -0.245580382534E+04   -0.62610E-05   -0.49855E-07 11752   0.146E-03    0.754E-02
DAV:  77    -0.245580379869E+04    0.26645E-04   -0.96984E-07 11992   0.172E-03    0.739E-02
DAV:  78    -0.245580378675E+04    0.11944E-04   -0.72713E-07 11928   0.191E-03    0.738E-02
DAV:  79    -0.245580379564E+04   -0.88954E-05   -0.35319E-07 11680   0.125E-03    0.742E-02
DAV:  80    -0.245580379039E+04    0.52569E-05   -0.30321E-07 11704   0.132E-03    0.738E-02
DAV:  81    -0.245580378503E+04    0.53540E-05   -0.24237E-07 11680   0.114E-03    0.736E-02
DAV:  82    -0.245580379384E+04   -0.88085E-05   -0.33161E-07 11904   0.135E-03    0.738E-02
DAV:  83    -0.245580380690E+04   -0.13062E-04   -0.26818E-07 11680   0.123E-03    0.744E-02
DAV:  84    -0.245580379663E+04    0.10267E-04   -0.24459E-07 11824   0.109E-03    0.737E-02
DAV:  85    -0.245580378780E+04    0.88313E-05   -0.10643E-07 11480   0.994E-04    0.735E-02
DAV:  86    -0.245580377601E+04    0.11791E-04   -0.28383E-07 11712   0.119E-03    0.730E-02
DAV:  87    -0.245580343868E+04    0.33734E-03   -0.11020E-04 13160   0.861E-03    0.530E-02
DAV:  88    -0.245580328585E+04    0.15283E-03   -0.11687E-04 13120   0.211E-02    0.515E-02
DAV:  89    -0.245580338210E+04   -0.96251E-04   -0.61777E-05 12920   0.117E-02    0.570E-02
DAV:  90    -0.245580336597E+04    0.16130E-04   -0.26339E-05 12704   0.785E-03    0.537E-02
DAV:  91    -0.245580341241E+04   -0.46434E-04   -0.20116E-05 12464   0.683E-03    0.582E-02
DAV:  92    -0.245580311473E+04    0.29768E-03   -0.17148E-04 13216   0.117E-02    0.338E-02
DAV:  93    -0.245580286942E+04    0.24531E-03   -0.14321E-04 13232   0.261E-02    0.323E-02
DAV:  94    -0.245580291365E+04   -0.44234E-04   -0.46114E-05 13112   0.103E-02    0.360E-02
DAV:  95    -0.245580293458E+04   -0.20923E-04   -0.27464E-05 12848   0.933E-03    0.345E-02
DAV:  96    -0.245580293651E+04   -0.19317E-05   -0.19842E-05 12640   0.731E-03    0.359E-02
DAV:  97    -0.245580291740E+04    0.19107E-04   -0.15388E-05 12568   0.646E-03    0.327E-02
DAV:  98    -0.245580290918E+04    0.82166E-05   -0.10584E-05 12976   0.635E-03    0.356E-02
DAV:  99    -0.245580294199E+04   -0.32807E-04   -0.51178E-06 12736   0.528E-03    0.360E-02
DAV: 100    -0.245580293799E+04    0.40045E-05   -0.18270E-06 12040   0.270E-03    0.354E-02
DAV: 101    -0.245580291608E+04    0.21907E-04   -0.33048E-06 12104   0.325E-03    0.334E-02
DAV: 102    -0.245580287217E+04    0.43907E-04   -0.77712E-06 12488   0.462E-03    0.292E-02
DAV: 103    -0.245580282158E+04    0.50592E-04   -0.16670E-05 12904   0.761E-03    0.248E-02
DAV: 104    -0.245580278238E+04    0.39197E-04   -0.12575E-05 13528   0.809E-03    0.233E-02
DAV: 105    -0.245580275166E+04    0.30719E-04   -0.35012E-05 12808   0.108E-02    0.179E-02
DAV: 106    -0.245580268465E+04    0.67016E-04   -0.33712E-05 13088   0.135E-02    0.138E-02
DAV: 107    -0.245580266809E+04    0.16558E-04   -0.23175E-05 13208   0.953E-03    0.157E-02
DAV: 108    -0.245580268241E+04   -0.14320E-04   -0.21149E-05 12848   0.844E-03    0.130E-02
DAV: 109    -0.245580265790E+04    0.24505E-04   -0.31731E-05 12912   0.105E-02    0.108E-02
DAV: 110    -0.245580265131E+04    0.65939E-05   -0.63032E-05 12896   0.143E-02    0.641E-03
DAV: 111    -0.245580265889E+04   -0.75829E-05   -0.17055E-04 12992   0.207E-02    0.560E-03
DAV: 112    -0.245580275349E+04   -0.94601E-04   -0.33005E-04 12808   0.289E-02    0.163E-02
DAV: 113    -0.245580281042E+04   -0.56929E-04   -0.27040E-04 12800   0.309E-02    0.156E-02
DAV: 114    -0.245580271753E+04    0.92894E-04   -0.19104E-04 13064   0.167E-02    0.271E-03
DAV: 115    -0.245580269625E+04    0.21276E-04   -0.35762E-04 12816   0.323E-02    0.433E-03
DAV: 116    -0.245580270114E+04   -0.48887E-05   -0.18181E-04 12816   0.207E-02    0.516E-03
DAV: 117    -0.245580270824E+04   -0.70940E-05   -0.19478E-04 12808   0.220E-02    0.515E-03
DAV: 118    -0.245580270740E+04    0.83939E-06   -0.24454E-04 12776   0.259E-02    0.749E-03
DAV: 119    -0.245580268498E+04    0.22417E-04   -0.24962E-04 12784   0.254E-02    0.219E-03
DAV: 120    -0.245580270706E+04   -0.22085E-04   -0.28428E-04 12768   0.280E-02    0.259E-03
DAV: 121    -0.245580270703E+04    0.36423E-07   -0.26170E-04 12768   0.240E-02    0.368E-03
DAV: 122    -0.245580272090E+04   -0.13870E-04   -0.31220E-04 12768   0.269E-02    0.489E-03
DAV: 123    -0.245580272188E+04   -0.98601E-06   -0.41685E-04 12768   0.360E-02    0.504E-03
DAV: 124    -0.245580271063E+04    0.11250E-04   -0.27355E-04 12768   0.260E-02    0.255E-03
DAV: 125    -0.245580270649E+04    0.41420E-05   -0.25678E-04 12784   0.243E-02    0.123E-03
DAV: 126    -0.245580271589E+04   -0.94002E-05   -0.27643E-04 12768   0.252E-02    0.315E-03
DAV: 127    -0.245580271123E+04    0.46625E-05   -0.29249E-04 12768   0.270E-02    0.218E-03
DAV: 128    -0.245580271279E+04   -0.15614E-05   -0.29125E-04 12768   0.261E-02    0.126E-03
DAV: 129    -0.245580270968E+04    0.31069E-05   -0.27881E-04 12768   0.247E-02    0.591E-04
DAV: 130    -0.245580271573E+04   -0.60429E-05   -0.29836E-04 12768   0.257E-02    0.109E-03
DAV: 131    -0.245580271324E+04    0.24854E-05   -0.31398E-04 12768   0.272E-02    0.199E-03
DAV: 132    -0.245580271485E+04   -0.16049E-05   -0.30356E-04 12768   0.263E-02    0.169E-03
DAV: 133    -0.245580271138E+04    0.34709E-05   -0.29326E-04 12768   0.251E-02    0.100E-03
DAV: 134    -0.245580271393E+04   -0.25507E-05   -0.29217E-04 12768   0.253E-02    0.324E-04
DAV: 135    -0.245580271206E+04    0.18651E-05   -0.29087E-04 12768   0.252E-02    0.288E-04
DAV: 136    -0.245580271654E+04   -0.44792E-05   -0.30227E-04 12768   0.258E-02    0.129E-03
DAV: 137    -0.245580271563E+04    0.91401E-06   -0.30771E-04 12768   0.266E-02    0.956E-04
DAV: 138    -0.245580271839E+04   -0.27605E-05   -0.32248E-04 12768   0.272E-02    0.962E-04
DAV: 139    -0.245580271606E+04    0.23279E-05   -0.33037E-04 12768   0.274E-02    0.975E-04
DAV: 140    -0.245580271910E+04   -0.30374E-05   -0.34003E-04 12768   0.278E-02    0.495E-04
DAV: 141    -0.245580271579E+04    0.33110E-05   -0.34201E-04 12768   0.280E-02    0.347E-04
DAV: 142    -0.245580271879E+04   -0.30040E-05   -0.34536E-04 12768   0.280E-02    0.223E-04
DAV: 143    -0.245580271496E+04    0.38330E-05   -0.34079E-04 12768   0.281E-02    0.101E-04
DAV: 144    -0.245580271826E+04   -0.33071E-05   -0.33752E-04 12768   0.276E-02    0.242E-04
DAV: 145    -0.245580271480E+04    0.34679E-05   -0.33636E-04 12768   0.279E-02    0.121E-04
DAV: 146    -0.245580271795E+04   -0.31545E-05   -0.33344E-04 12768   0.275E-02    0.235E-04
DAV: 147    -0.245580271458E+04    0.33695E-05   -0.33217E-04 12768   0.278E-02    0.777E-05
DAV: 148    -0.245580271767E+04   -0.30886E-05   -0.32938E-04 12768   0.274E-02    0.194E-04
DAV: 149    -0.245580271456E+04    0.31132E-05   -0.32925E-04 12768   0.277E-02    0.770E-05
DAV: 150    -0.245580271749E+04   -0.29310E-05   -0.32617E-04 12768   0.273E-02    0.149E-04
DAV: 151    -0.245580271450E+04    0.29880E-05   -0.32559E-04 12768   0.276E-02    0.981E-05
DAV: 152    -0.245580271742E+04   -0.29207E-05   -0.32336E-04 12768   0.272E-02    0.113E-04
DAV: 153    -0.245580271448E+04    0.29438E-05   -0.32338E-04 12768   0.275E-02    0.832E-05
DAV: 154    -0.245580271733E+04   -0.28556E-05   -0.32165E-04 12768   0.271E-02    0.113E-04
DAV: 155    -0.245580271439E+04    0.29402E-05   -0.32144E-04 12768   0.274E-02    0.974E-05
DAV: 156    -0.245580271727E+04   -0.28763E-05   -0.31973E-04 12768   0.270E-02    0.124E-04
DAV: 157    -0.245580271431E+04    0.29565E-05   -0.31980E-04 12768   0.273E-02    0.960E-05
DAV: 158    -0.245580271723E+04   -0.29144E-05   -0.31852E-04 12768   0.269E-02    0.990E-05
DAV: 159    -0.245580271429E+04    0.29315E-05   -0.31907E-04 12768   0.272E-02    0.100E-04
DAV: 160    -0.245580271726E+04   -0.29655E-05   -0.31864E-04 12768   0.268E-02    0.101E-04
DAV: 161    -0.245580271430E+04    0.29631E-05   -0.31965E-04 12768   0.271E-02    0.936E-05
DAV: 162    -0.245580271732E+04   -0.30234E-05   -0.31974E-04 12768   0.268E-02    0.894E-05
DAV: 163    -0.245580271433E+04    0.29881E-05   -0.32089E-04 12768   0.270E-02    0.107E-04
DAV: 164    -0.245580271742E+04   -0.30926E-05   -0.32133E-04 12768   0.267E-02    0.897E-05
DAV: 165    -0.245580271440E+04    0.30264E-05   -0.32286E-04 12768   0.270E-02    0.939E-05
DAV: 166    -0.245580271756E+04   -0.31576E-05   -0.32394E-04 12768   0.267E-02    0.916E-05
DAV: 167    -0.245580271446E+04    0.30916E-05   -0.32544E-04 12768   0.270E-02    0.835E-05
DAV: 168    -0.245580271772E+04   -0.32543E-05   -0.32702E-04 12768   0.267E-02    0.954E-05
DAV: 169    -0.245580271455E+04    0.31698E-05   -0.32845E-04 12768   0.270E-02    0.832E-05
DAV: 170    -0.245580271789E+04   -0.33382E-05   -0.33015E-04 12768   0.268E-02    0.889E-05
DAV: 171    -0.245580271463E+04    0.32553E-05   -0.33127E-04 12768   0.270E-02    0.890E-05
DAV: 172    -0.245580271806E+04   -0.34307E-05   -0.33332E-04 12768   0.268E-02    0.903E-05
DAV: 173    -0.245580271471E+04    0.33536E-05   -0.33437E-04 12768   0.270E-02    0.118E-04
DAV: 174    -0.245580271821E+04   -0.35055E-05   -0.33634E-04 12768   0.268E-02    0.905E-05
DAV: 175    -0.245580271478E+04    0.34350E-05   -0.33683E-04 12768   0.270E-02    0.132E-04
DAV: 176    -0.245580271837E+04   -0.35927E-05   -0.33883E-04 12768   0.269E-02    0.981E-05
DAV: 177    -0.245580271487E+04    0.35045E-05   -0.33958E-04 12768   0.270E-02    0.174E-04
DAV: 178    -0.245580271853E+04   -0.36632E-05   -0.34194E-04 12768   0.270E-02    0.106E-04
DAV: 179    -0.245580271499E+04    0.35442E-05   -0.34280E-04 12768   0.271E-02    0.210E-04
DAV: 180    -0.245580271871E+04   -0.37193E-05   -0.34544E-04 12768   0.270E-02    0.118E-04
DAV: 181    -0.245580271514E+04    0.35694E-05   -0.34666E-04 12768   0.272E-02    0.240E-04
DAV: 182    -0.245580271894E+04   -0.38032E-05   -0.34978E-04 12768   0.272E-02    0.135E-04
DAV: 183    -0.245580271530E+04    0.36359E-05   -0.35111E-04 12768   0.273E-02    0.254E-04
DAV: 184    -0.245580271916E+04   -0.38529E-05   -0.35391E-04 12768   0.273E-02    0.146E-04
DAV: 185    -0.245580271547E+04    0.36830E-05   -0.35534E-04 12768   0.275E-02    0.268E-04
DAV: 186    -0.245580271931E+04   -0.38417E-05   -0.35741E-04 12768   0.274E-02    0.155E-04
DAV: 187    -0.245580271560E+04    0.37143E-05   -0.35849E-04 12768   0.276E-02    0.287E-04
DAV: 188    -0.245580271942E+04   -0.38204E-05   -0.35992E-04 12768   0.275E-02    0.154E-04
DAV: 189    -0.245580271568E+04    0.37425E-05   -0.36062E-04 12768   0.276E-02    0.291E-04
DAV: 190    -0.245580271949E+04   -0.38092E-05   -0.36141E-04 12768   0.276E-02    0.160E-04
DAV: 191    -0.245580271573E+04    0.37608E-05   -0.36186E-04 12768   0.277E-02    0.296E-04
DAV: 192    -0.245580271954E+04   -0.38116E-05   -0.36233E-04 12768   0.276E-02    0.161E-04
DAV: 193    -0.245580271576E+04    0.37807E-05   -0.36262E-04 12768   0.277E-02    0.301E-04
DAV: 194    -0.245580271956E+04   -0.37988E-05   -0.36284E-04 12768   0.276E-02    0.167E-04
DAV: 195    -0.245580271578E+04    0.37813E-05   -0.36293E-04 12768   0.277E-02    0.310E-04
DAV: 196    -0.245580271958E+04   -0.38018E-05   -0.36305E-04 12768   0.277E-02    0.161E-04
DAV: 197    -0.245580271576E+04    0.38152E-05   -0.36295E-04 12768   0.277E-02    0.319E-04
DAV: 198    -0.245580271959E+04   -0.38300E-05   -0.36305E-04 12768   0.277E-02    0.168E-04
DAV: 199    -0.245580271576E+04    0.38362E-05   -0.36287E-04 12768   0.277E-02    0.312E-04
DAV: 200    -0.245580271964E+04   -0.38814E-05   -0.36305E-04 12768   0.277E-02
   9 F= -.24558027E+04 E0= -.24557715E+04  d E =-.828422E-02
 curvature:  -1.56 expect dE=-0.170E-02 dE for cont linesearch -0.230E-06
 trial: gam= 0.34945 g(F)=  0.109E-02 g(S)=  0.000E+00 ort =-0.269E-04 (trialstep = 0.200E+01)
 search vector abs. value=  0.167E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
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DAV:   2    -0.245580451177E+04   -0.19379E-02   -0.17255E-02 13624   0.274E-01    0.933E-02
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DAV: 156    -0.245580457741E+04    0.67473E-05   -0.23436E-04 12768   0.242E-02    0.461E-03
DAV: 157    -0.245580459372E+04   -0.16315E-04   -0.28566E-04 12768   0.269E-02    0.618E-03
DAV: 158    -0.245580457892E+04    0.14799E-04   -0.25902E-04 12768   0.258E-02    0.463E-03
DAV: 159    -0.245580458737E+04   -0.84461E-05   -0.24341E-04 12768   0.255E-02    0.454E-03
DAV: 160    -0.245580458366E+04    0.37104E-05   -0.25382E-04 12768   0.257E-02    0.445E-03
DAV: 161    -0.245580458976E+04   -0.61010E-05   -0.23236E-04 12768   0.243E-02    0.366E-03
DAV: 162    -0.245580458767E+04    0.20912E-05   -0.24336E-04 12768   0.246E-02    0.345E-03
DAV: 163    -0.245580459510E+04   -0.74302E-05   -0.23634E-04 12768   0.240E-02    0.213E-03
DAV: 164    -0.245580459010E+04    0.49994E-05   -0.22600E-04 12768   0.231E-02    0.236E-03
DAV: 165    -0.245580460016E+04   -0.10060E-04   -0.20515E-04 12768   0.222E-02    0.138E-03
DAV: 166    -0.245580459207E+04    0.80946E-05   -0.18150E-04 12768   0.205E-02    0.134E-03
DAV: 167    -0.245580460120E+04   -0.91392E-05   -0.17127E-04 12768   0.202E-02    0.109E-03
DAV: 168    -0.245580459270E+04    0.85050E-05   -0.14551E-04 12768   0.186E-02    0.996E-04
DAV: 169    -0.245580459854E+04   -0.58445E-05   -0.13279E-04 12768   0.177E-02    0.981E-04
DAV: 170    -0.245580458850E+04    0.10040E-04   -0.11687E-04 12768   0.169E-02    0.108E-03
DAV: 171    -0.245580459481E+04   -0.63061E-05   -0.11224E-04 12768   0.168E-02    0.103E-03
DAV: 172    -0.245580458536E+04    0.94535E-05   -0.10342E-04 12768   0.162E-02    0.115E-03
DAV: 173    -0.245580459180E+04   -0.64392E-05   -0.10168E-04 12768   0.162E-02    0.106E-03
DAV: 174    -0.245580458438E+04    0.74155E-05   -0.98896E-05 12768   0.160E-02    0.128E-03
DAV: 175    -0.245580459068E+04   -0.62979E-05   -0.99019E-05 12768   0.161E-02    0.112E-03
DAV: 176    -0.245580458483E+04    0.58459E-05   -0.95603E-05 12768   0.157E-02    0.126E-03
DAV: 177    -0.245580459006E+04   -0.52274E-05   -0.95608E-05 12768   0.157E-02    0.117E-03
DAV: 178    -0.245580458563E+04    0.44286E-05   -0.93621E-05 12768   0.154E-02    0.128E-03
DAV: 179    -0.245580458994E+04   -0.43090E-05   -0.94361E-05 12768   0.155E-02    0.116E-03
DAV: 180    -0.245580458612E+04    0.38213E-05   -0.92643E-05 12768   0.153E-02    0.126E-03
DAV: 181    -0.245580458996E+04   -0.38466E-05   -0.93178E-05 12768   0.154E-02    0.115E-03
DAV: 182    -0.245580458656E+04    0.34027E-05   -0.92101E-05 12768   0.153E-02    0.125E-03
DAV: 183    -0.245580459024E+04   -0.36754E-05   -0.92706E-05 12768   0.154E-02    0.114E-03
DAV: 184    -0.245580458707E+04    0.31636E-05   -0.91428E-05 12768   0.153E-02    0.118E-03
DAV: 185    -0.245580459031E+04   -0.32371E-05   -0.91407E-05 12768   0.153E-02    0.113E-03
DAV: 186    -0.245580458753E+04    0.27792E-05   -0.89696E-05 12768   0.151E-02    0.115E-03
DAV: 187    -0.245580459084E+04   -0.33046E-05   -0.89384E-05 12768   0.151E-02    0.108E-03
DAV: 188    -0.245580458804E+04    0.27935E-05   -0.88507E-05 12768   0.150E-02    0.108E-03
DAV: 189    -0.245580459106E+04   -0.30203E-05   -0.88290E-05 12768   0.150E-02    0.106E-03
DAV: 190    -0.245580458859E+04    0.24719E-05   -0.86723E-05 12768   0.148E-02    0.104E-03
DAV: 191    -0.245580459115E+04   -0.25624E-05   -0.86128E-05 12768   0.148E-02    0.103E-03
DAV: 192    -0.245580458897E+04    0.21887E-05   -0.84730E-05 12768   0.147E-02    0.101E-03
DAV: 193    -0.245580459131E+04   -0.23424E-05   -0.84455E-05 12768   0.147E-02    0.102E-03
DAV: 194    -0.245580458920E+04    0.21100E-05   -0.82994E-05 12768   0.145E-02    0.100E-03
DAV: 195    -0.245580459160E+04   -0.24042E-05   -0.83204E-05 12768   0.146E-02    0.101E-03
DAV: 196    -0.245580458939E+04    0.22080E-05   -0.81970E-05 12768   0.144E-02    0.992E-04
DAV: 197    -0.245580458982E+04   -0.42895E-06   -0.83970E-05 12768   0.148E-02    0.116E-03
DAV: 198    -0.245580458967E+04    0.15134E-06   -0.78071E-05 12768   0.143E-02    0.112E-03
DAV: 199    -0.245580458999E+04   -0.32176E-06   -0.76298E-05 12768   0.140E-02    0.105E-03
DAV: 200    -0.245580458924E+04    0.75643E-06   -0.74206E-05 12736   0.136E-02
  10 F= -.24558046E+04 E0= -.24557734E+04  d E =-.186960E-02
 trial-energy change:   -0.001870  1 .order   -0.001702   -0.002162   -0.001241
 step:   3.0118(harm=  4.6882)  dis= 0.00712  next Energy= -2455.804927 (dE=-0.221E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580463235E+04   -0.42355E-04   -0.59142E-02 13560   0.609E-01    0.809E-02
DAV:   2    -0.245580515491E+04   -0.52257E-03   -0.44999E-03 13584   0.141E-01    0.468E-02
DAV:   3    -0.245580516176E+04   -0.68450E-05   -0.54779E-04 15768   0.505E-02    0.356E-02
DAV:   4    -0.245580518880E+04   -0.27037E-04   -0.40278E-04 14064   0.404E-02    0.296E-02
DAV:   5    -0.245580517516E+04    0.13631E-04   -0.25288E-04 13592   0.323E-02    0.158E-02
DAV:   6    -0.245580520895E+04   -0.33784E-04   -0.22570E-04 13352   0.306E-02    0.105E-02
DAV:   7    -0.245580519729E+04    0.11663E-04   -0.22353E-04 14080   0.268E-02    0.576E-03
DAV:   8    -0.245580520303E+04   -0.57449E-05   -0.25096E-04 13360   0.279E-02    0.489E-03
DAV:   9    -0.245580520240E+04    0.62835E-06   -0.25509E-04 13488   0.258E-02    0.322E-03
DAV:  10    -0.245580520180E+04    0.60533E-06   -0.27455E-04 13184   0.266E-02    0.255E-03
DAV:  11    -0.245580520108E+04    0.71966E-06   -0.27794E-04 13200   0.259E-02    0.181E-03
DAV:  12    -0.245580519955E+04    0.15259E-05   -0.28932E-04 12840   0.265E-02    0.154E-03
DAV:  13    -0.245580519875E+04    0.79896E-06   -0.28824E-04 12912   0.259E-02    0.134E-03
DAV:  14    -0.245580519747E+04    0.12867E-05   -0.29011E-04 12792   0.260E-02    0.897E-04
DAV:  15    -0.245580519700E+04    0.46560E-06   -0.29061E-04 12784   0.260E-02    0.105E-03
DAV:  16    -0.245580519664E+04    0.36148E-06   -0.29186E-04 12776   0.262E-02    0.701E-04
DAV:  17    -0.245580519503E+04    0.16047E-05   -0.29054E-04 12768   0.260E-02    0.584E-04
DAV:  18    -0.245580519476E+04    0.27343E-06   -0.29258E-04 12768   0.264E-02    0.449E-04
DAV:  19    -0.245580519375E+04    0.10120E-05   -0.28825E-04 12768   0.262E-02    0.500E-04
DAV:  20    -0.245580519438E+04   -0.63171E-06   -0.28625E-04 12768   0.267E-02    0.641E-04
DAV:  21    -0.245580519525E+04   -0.86798E-06   -0.28753E-04 12768   0.263E-02    0.740E-04
DAV:  22    -0.245580519516E+04    0.88417E-07   -0.28750E-04 12768   0.267E-02    0.512E-04
DAV:  23    -0.245580519517E+04   -0.10237E-07   -0.28314E-04 12768   0.263E-02    0.593E-04
DAV:  24    -0.245580519607E+04   -0.89939E-06   -0.28574E-04 12768   0.268E-02    0.482E-04
DAV:  25    -0.245580519633E+04   -0.25565E-06   -0.29058E-04 12768   0.268E-02    0.806E-04
DAV:  26    -0.245580520048E+04   -0.41576E-05   -0.28129E-04 12768   0.271E-02    0.111E-03
DAV:  27    -0.245580520775E+04   -0.72623E-05   -0.25135E-04 12768   0.254E-02    0.289E-03
DAV:  28    -0.245580520865E+04   -0.90682E-06   -0.18208E-04 12768   0.224E-02    0.248E-03
DAV:  29    -0.245580519702E+04    0.11629E-04   -0.14810E-04 12768   0.199E-02    0.164E-03
DAV:  30    -0.245580521447E+04   -0.17451E-04   -0.14563E-04 12768   0.203E-02    0.194E-03
DAV:  31    -0.245580520279E+04    0.11686E-04   -0.96342E-05 12768   0.158E-02    0.305E-03
DAV:  32    -0.245580521834E+04   -0.15553E-04   -0.85836E-05 12768   0.147E-02    0.276E-03
DAV:  33    -0.245580520198E+04    0.16363E-04   -0.78989E-05 12768   0.142E-02    0.286E-03
DAV:  34    -0.245580522258E+04   -0.20599E-04   -0.82757E-05 12768   0.145E-02    0.261E-03
DAV:  35    -0.245580520119E+04    0.21383E-04   -0.77406E-05 12784   0.140E-02    0.273E-03
DAV:  36    -0.245580521999E+04   -0.18797E-04   -0.70834E-05 12784   0.134E-02    0.254E-03
DAV:  37    -0.245580520189E+04    0.18097E-04   -0.69845E-05 12864   0.134E-02    0.289E-03
DAV:  38    -0.245580521734E+04   -0.15450E-04   -0.66865E-05 12784   0.130E-02    0.264E-03
DAV:  39    -0.245580520000E+04    0.17343E-04   -0.68849E-05 12768   0.132E-02    0.276E-03
DAV:  40    -0.245580521731E+04   -0.17311E-04   -0.69227E-05 12768   0.133E-02    0.262E-03
DAV:  41    -0.245580520095E+04    0.16359E-04   -0.69544E-05 12768   0.134E-02    0.276E-03
DAV:  42    -0.245580521692E+04   -0.15968E-04   -0.70295E-05 12768   0.137E-02    0.272E-03
DAV:  43    -0.245580520248E+04    0.14443E-04   -0.98682E-05 12768   0.168E-02    0.188E-03
DAV:  44    -0.245580521013E+04   -0.76558E-05   -0.78719E-05 12768   0.153E-02    0.151E-03
DAV:  45    -0.245580520216E+04    0.79726E-05   -0.72621E-05 12768   0.141E-02    0.254E-03
DAV:  46    -0.245580521745E+04   -0.15290E-04   -0.79114E-05 12768   0.148E-02    0.253E-03
DAV:  47    -0.245580519381E+04    0.23645E-04   -0.12425E-04 12768   0.187E-02    0.144E-03
DAV:  48    -0.245580522210E+04   -0.28296E-04   -0.14668E-04 12768   0.205E-02    0.134E-03
DAV:  49    -0.245580519911E+04    0.22987E-04   -0.14566E-04 12768   0.200E-02    0.117E-03
DAV:  50    -0.245580521547E+04   -0.16352E-04   -0.16630E-04 12768   0.220E-02    0.177E-03
DAV:  51    -0.245580520346E+04    0.12009E-04   -0.11663E-04 12768   0.182E-02    0.108E-03
DAV:  52    -0.245580520616E+04   -0.26983E-05   -0.10980E-04 12768   0.180E-02    0.117E-03
DAV:  53    -0.245580519978E+04    0.63756E-05   -0.10696E-04 12768   0.175E-02    0.149E-03
DAV:  54    -0.245580520022E+04   -0.44251E-06   -0.96770E-05 12768   0.166E-02    0.146E-03
DAV:  55    -0.245580520357E+04   -0.33431E-05   -0.10294E-04 12768   0.171E-02    0.143E-03
DAV:  56    -0.245580519207E+04    0.11496E-04   -0.11574E-04 12768   0.179E-02    0.221E-03
DAV:  57    -0.245580521230E+04   -0.20235E-04   -0.18231E-04 12768   0.222E-02    0.406E-03
DAV:  58    -0.245580519182E+04    0.20486E-04   -0.20176E-04 12768   0.239E-02    0.240E-03
DAV:  59    -0.245580522043E+04   -0.28612E-04   -0.25322E-04 12768   0.275E-02    0.228E-03
DAV:  60    -0.245580519225E+04    0.28175E-04   -0.27963E-04 12768   0.269E-02    0.256E-03
DAV:  61    -0.245580522844E+04   -0.36190E-04   -0.32704E-04 12768   0.293E-02    0.216E-03
DAV:  62    -0.245580519399E+04    0.34450E-04   -0.32255E-04 12768   0.286E-02    0.237E-03
DAV:  63    -0.245580522794E+04   -0.33943E-04   -0.33082E-04 12768   0.292E-02    0.254E-03
DAV:  64    -0.245580519656E+04    0.31378E-04   -0.30233E-04 12768   0.270E-02    0.296E-03
DAV:  65    -0.245580522434E+04   -0.27783E-04   -0.31723E-04 12768   0.284E-02    0.244E-03
DAV:  66    -0.245580519728E+04    0.27062E-04   -0.29895E-04 12768   0.275E-02    0.264E-03
DAV:  67    -0.245580522016E+04   -0.22883E-04   -0.29478E-04 12768   0.273E-02    0.231E-03
DAV:  68    -0.245580520065E+04    0.19509E-04   -0.28666E-04 12768   0.268E-02    0.243E-03
DAV:  69    -0.245580521724E+04   -0.16582E-04   -0.30661E-04 12768   0.279E-02    0.198E-03
DAV:  70    -0.245580520482E+04    0.12413E-04   -0.29800E-04 12768   0.276E-02    0.209E-03
DAV:  71    -0.245580521372E+04   -0.88970E-05   -0.33307E-04 12768   0.293E-02    0.152E-03
DAV:  72    -0.245580520994E+04    0.37821E-05   -0.33106E-04 12768   0.294E-02    0.184E-03
DAV:  73    -0.245580521073E+04   -0.79229E-06   -0.38313E-04 12768   0.317E-02    0.981E-04
DAV:  74    -0.245580520651E+04    0.42194E-05   -0.33884E-04 12768   0.312E-02    0.109E-03
DAV:  75    -0.245580520841E+04   -0.18980E-05   -0.36213E-04 12768   0.312E-02    0.744E-04
DAV:  76    -0.245580521016E+04   -0.17543E-05   -0.36052E-04 12768   0.315E-02    0.760E-04
DAV:  77    -0.245580520545E+04    0.47169E-05   -0.37537E-04 12768   0.315E-02    0.731E-04
DAV:  78    -0.245580521074E+04   -0.52917E-05   -0.36810E-04 12768   0.311E-02    0.595E-04
DAV:  79    -0.245580520212E+04    0.86216E-05   -0.37783E-04 12768   0.310E-02    0.623E-04
DAV:  80    -0.245580521367E+04   -0.11551E-04   -0.37406E-04 12768   0.309E-02    0.683E-04
DAV:  81    -0.245580519815E+04    0.15515E-04   -0.37393E-04 12768   0.307E-02    0.566E-04
DAV:  82    -0.245580522385E+04   -0.25697E-04   -0.41126E-04 12768   0.324E-02    0.574E-04
DAV:  83    -0.245580519653E+04    0.27318E-04   -0.41430E-04 12768   0.324E-02    0.772E-04
DAV:  84    -0.245580522447E+04   -0.27943E-04   -0.41783E-04 12768   0.332E-02    0.615E-04
DAV:  85    -0.245580519545E+04    0.29023E-04   -0.43267E-04 12768   0.340E-02    0.805E-04
DAV:  86    -0.245580522440E+04   -0.28951E-04   -0.44020E-04 12768   0.346E-02    0.660E-04
DAV:  87    -0.245580519597E+04    0.28435E-04   -0.44479E-04 12768   0.351E-02    0.110E-03
DAV:  88    -0.245580522141E+04   -0.25440E-04   -0.44135E-04 12768   0.353E-02    0.638E-04
DAV:  89    -0.245580519611E+04    0.25301E-04   -0.43657E-04 12768   0.353E-02    0.119E-03
DAV:  90    -0.245580521836E+04   -0.22252E-04   -0.43378E-04 12768   0.352E-02    0.640E-04
DAV:  91    -0.245580519711E+04    0.21251E-04   -0.42699E-04 12768   0.351E-02    0.125E-03
DAV:  92    -0.245580521547E+04   -0.18358E-04   -0.42276E-04 12768   0.348E-02    0.647E-04
DAV:  93    -0.245580519930E+04    0.16163E-04   -0.41162E-04 12768   0.345E-02    0.118E-03
DAV:  94    -0.245580521212E+04   -0.12817E-04   -0.40136E-04 12768   0.337E-02    0.655E-04
DAV:  95    -0.245580520178E+04    0.10344E-04   -0.38818E-04 12768   0.332E-02    0.112E-03
DAV:  96    -0.245580520878E+04   -0.70004E-05   -0.37913E-04 12768   0.324E-02    0.656E-04
DAV:  97    -0.245580520170E+04    0.70705E-05   -0.35601E-04 12768   0.311E-02    0.976E-04
DAV:  98    -0.245580520569E+04   -0.39806E-05   -0.34547E-04 12768   0.302E-02    0.614E-04
DAV:  99    -0.245580520294E+04    0.27481E-05   -0.34738E-04 12768   0.299E-02    0.122E-03
DAV: 100    -0.245580520265E+04    0.29236E-06   -0.33668E-04 12768   0.293E-02    0.587E-04
DAV: 101    -0.245580520308E+04   -0.43627E-06   -0.33313E-04 12768   0.288E-02    0.115E-03
DAV: 102    -0.245580520022E+04    0.28612E-05   -0.32460E-04 12768   0.284E-02    0.554E-04
DAV: 103    -0.245580519940E+04    0.81969E-06   -0.29896E-04 12768   0.260E-02    0.737E-04
DAV: 104    -0.245580520335E+04   -0.39504E-05   -0.32329E-04 12768   0.268E-02    0.271E-04
DAV: 105    -0.245580520013E+04    0.32205E-05   -0.33820E-04 12768   0.274E-02    0.377E-04
DAV: 106    -0.245580520470E+04   -0.45707E-05   -0.34946E-04 12768   0.277E-02    0.379E-04
DAV: 107    -0.245580520105E+04    0.36551E-05   -0.36507E-04 12768   0.285E-02    0.237E-04
DAV: 108    -0.245580520542E+04   -0.43715E-05   -0.36678E-04 12768   0.284E-02    0.751E-04
DAV: 109    -0.245580520107E+04    0.43432E-05   -0.37119E-04 12768   0.288E-02    0.128E-04
DAV: 110    -0.245580520395E+04   -0.28800E-05   -0.35425E-04 12768   0.280E-02    0.365E-04
DAV: 111    -0.245580520106E+04    0.28897E-05   -0.35435E-04 12768   0.282E-02    0.193E-04
DAV: 112    -0.245580520411E+04   -0.30463E-05   -0.35018E-04 12768   0.278E-02    0.185E-04
DAV: 113    -0.245580520209E+04    0.20206E-05   -0.36059E-04 12768   0.284E-02    0.182E-04
DAV: 114    -0.245580520286E+04   -0.76794E-06   -0.34484E-04 12768   0.275E-02    0.165E-04
DAV: 115    -0.245580520279E+04    0.66233E-07   -0.35525E-04 12768   0.279E-02    0.252E-04
DAV: 116    -0.245580520223E+04    0.56408E-06   -0.34487E-04 12768   0.273E-02    0.131E-04
DAV: 117    -0.245580520399E+04   -0.17594E-05   -0.35989E-04 12768   0.279E-02    0.344E-04
DAV: 118    -0.245580520198E+04    0.20057E-05   -0.34734E-04 12768   0.273E-02    0.154E-04
DAV: 119    -0.245580520518E+04   -0.31960E-05   -0.35666E-04 12768   0.277E-02    0.487E-04
DAV: 120    -0.245580520154E+04    0.36350E-05   -0.34599E-04 12768   0.271E-02    0.335E-04
DAV: 121    -0.245580520577E+04   -0.42323E-05   -0.35432E-04 12768   0.275E-02    0.472E-04
DAV: 122    -0.245580520111E+04    0.46632E-05   -0.34226E-04 12768   0.269E-02    0.325E-04
DAV: 123    -0.245580520659E+04   -0.54781E-05   -0.35097E-04 12768   0.273E-02    0.462E-04
DAV: 124    -0.245580520134E+04    0.52516E-05   -0.34227E-04 12768   0.269E-02    0.420E-04
DAV: 125    -0.245580520714E+04   -0.57974E-05   -0.34683E-04 12768   0.272E-02    0.500E-04
DAV: 126    -0.245580520175E+04    0.53850E-05   -0.33966E-04 12768   0.268E-02    0.434E-04
DAV: 127    -0.245580520441E+04   -0.26568E-05   -0.34557E-04 12768   0.273E-02    0.575E-04
DAV: 128    -0.245580520125E+04    0.31579E-05   -0.33542E-04 12768   0.266E-02    0.169E-04
DAV: 129    -0.245580520481E+04   -0.35593E-05   -0.34251E-04 12768   0.270E-02    0.362E-04
DAV: 130    -0.245580520147E+04    0.33426E-05   -0.33970E-04 12768   0.268E-02    0.220E-04
DAV: 131    -0.245580520539E+04   -0.39246E-05   -0.34598E-04 12768   0.271E-02    0.490E-04
DAV: 132    -0.245580519999E+04    0.54032E-05   -0.34838E-04 12768   0.271E-02    0.417E-04
DAV: 133    -0.245580520648E+04   -0.64877E-05   -0.36649E-04 12768   0.279E-02    0.536E-04
DAV: 134    -0.245580519983E+04    0.66407E-05   -0.36028E-04 12768   0.276E-02    0.496E-04
DAV: 135    -0.245580520588E+04   -0.60409E-05   -0.36203E-04 12768   0.277E-02    0.572E-04
DAV: 136    -0.245580519935E+04    0.65302E-05   -0.35314E-04 12768   0.273E-02    0.452E-04
DAV: 137    -0.245580520385E+04   -0.45036E-05   -0.33846E-04 12768   0.268E-02    0.593E-04
DAV: 138    -0.245580519885E+04    0.49943E-05   -0.32836E-04 12768   0.264E-02    0.279E-04
DAV: 139    -0.245580520334E+04   -0.44834E-05   -0.32677E-04 12768   0.263E-02    0.383E-04
DAV: 140    -0.245580519903E+04    0.43054E-05   -0.32461E-04 12768   0.261E-02    0.360E-04
DAV: 141    -0.245580520312E+04   -0.40888E-05   -0.32480E-04 12768   0.261E-02    0.479E-04
DAV: 142    -0.245580519934E+04    0.37765E-05   -0.32614E-04 12768   0.261E-02    0.397E-04
DAV: 143    -0.245580520251E+04   -0.31629E-05   -0.32230E-04 12768   0.261E-02    0.369E-04
DAV: 144    -0.245580519932E+04    0.31887E-05   -0.31697E-04 12768   0.258E-02    0.393E-04
DAV: 145    -0.245580520197E+04   -0.26538E-05   -0.31156E-04 12768   0.257E-02    0.388E-04
DAV: 146    -0.245580519894E+04    0.30356E-05   -0.30618E-04 12768   0.254E-02    0.370E-04
DAV: 147    -0.245580520191E+04   -0.29767E-05   -0.30875E-04 12768   0.256E-02    0.328E-04
DAV: 148    -0.245580519894E+04    0.29711E-05   -0.30651E-04 12768   0.254E-02    0.388E-04
DAV: 149    -0.245580520188E+04   -0.29386E-05   -0.30679E-04 12768   0.256E-02    0.319E-04
DAV: 150    -0.245580519885E+04    0.30301E-05   -0.30461E-04 12768   0.254E-02    0.327E-04
DAV: 151    -0.245580520184E+04   -0.29914E-05   -0.30444E-04 12768   0.255E-02    0.226E-04
DAV: 152    -0.245580519877E+04    0.30684E-05   -0.30305E-04 12768   0.254E-02    0.273E-04
DAV: 153    -0.245580520188E+04   -0.31040E-05   -0.30355E-04 12768   0.254E-02    0.189E-04
DAV: 154    -0.245580519876E+04    0.31213E-05   -0.30299E-04 12768   0.254E-02    0.248E-04
DAV: 155    -0.245580520193E+04   -0.31749E-05   -0.30436E-04 12768   0.254E-02    0.151E-04
DAV: 156    -0.245580519878E+04    0.31471E-05   -0.30433E-04 12768   0.254E-02    0.209E-04
DAV: 157    -0.245580520225E+04   -0.34654E-05   -0.31259E-04 12768   0.257E-02    0.139E-04
DAV: 158    -0.245580519920E+04    0.30493E-05   -0.31535E-04 12768   0.258E-02    0.246E-04
DAV: 159    -0.245580520252E+04   -0.33190E-05   -0.31986E-04 12768   0.260E-02    0.123E-04
DAV: 160    -0.245580519935E+04    0.31686E-05   -0.31970E-04 12768   0.259E-02    0.141E-04
DAV: 161    -0.245580520267E+04   -0.33174E-05   -0.32291E-04 12768   0.261E-02    0.103E-04
DAV: 162    -0.245580520011E+04    0.25601E-05   -0.32610E-04 12768   0.261E-02    0.206E-04
DAV: 163    -0.245580520271E+04   -0.26054E-05   -0.32841E-04 12768   0.263E-02    0.250E-04
DAV: 164    -0.245580520046E+04    0.22553E-05   -0.32804E-04 12768   0.262E-02    0.202E-04
DAV: 165    -0.245580520287E+04   -0.24078E-05   -0.33363E-04 12768   0.265E-02    0.242E-04
DAV: 166    -0.245580520065E+04    0.22195E-05   -0.33228E-04 12768   0.264E-02    0.219E-04
DAV: 167    -0.245580520308E+04   -0.24310E-05   -0.33776E-04 12768   0.267E-02    0.318E-04
DAV: 168    -0.245580520080E+04    0.22803E-05   -0.33582E-04 12768   0.265E-02    0.225E-04
DAV: 169    -0.245580520336E+04   -0.25652E-05   -0.34237E-04 12768   0.269E-02    0.310E-04
DAV: 170    -0.245580520097E+04    0.23955E-05   -0.34099E-04 12768   0.268E-02    0.230E-04
DAV: 171    -0.245580520366E+04   -0.26926E-05   -0.34722E-04 12768   0.271E-02    0.342E-04
DAV: 172    -0.245580520105E+04    0.26055E-05   -0.34667E-04 12768   0.271E-02    0.979E-05
DAV: 173    -0.245580520416E+04   -0.31086E-05   -0.35542E-04 12768   0.275E-02    0.176E-04
DAV: 174    -0.245580520098E+04    0.31829E-05   -0.35246E-04 12768   0.273E-02    0.103E-04
DAV: 175    -0.245580520434E+04   -0.33584E-05   -0.35743E-04 12768   0.276E-02    0.249E-04
DAV: 176    -0.245580520097E+04    0.33642E-05   -0.35382E-04 12768   0.274E-02    0.106E-04
DAV: 177    -0.245580520423E+04   -0.32572E-05   -0.35508E-04 12768   0.276E-02    0.243E-04
DAV: 178    -0.245580520079E+04    0.34459E-05   -0.35045E-04 12768   0.273E-02    0.103E-04
DAV: 179    -0.245580520418E+04   -0.33985E-05   -0.35245E-04 12768   0.275E-02    0.277E-04
DAV: 180    -0.245580520066E+04    0.35285E-05   -0.34803E-04 12768   0.272E-02    0.112E-04
DAV: 181    -0.245580520418E+04   -0.35268E-05   -0.34989E-04 12768   0.274E-02    0.273E-04
DAV: 182    -0.245580520057E+04    0.36147E-05   -0.34700E-04 12768   0.272E-02    0.123E-04
DAV: 183    -0.245580520448E+04   -0.39143E-05   -0.35286E-04 12768   0.276E-02    0.125E-04
DAV: 184    -0.245580520038E+04    0.41051E-05   -0.34884E-04 12768   0.272E-02    0.107E-04
DAV: 185    -0.245580520437E+04   -0.39898E-05   -0.35043E-04 12768   0.274E-02    0.156E-04
DAV: 186    -0.245580520026E+04    0.41069E-05   -0.34605E-04 12768   0.271E-02    0.917E-05
DAV: 187    -0.245580520431E+04   -0.40482E-05   -0.34882E-04 12768   0.272E-02    0.118E-04
DAV: 188    -0.245580520021E+04    0.40968E-05   -0.34560E-04 12768   0.269E-02    0.852E-05
DAV: 189    -0.245580520434E+04   -0.41332E-05   -0.34957E-04 12768   0.272E-02    0.127E-04
DAV: 190    -0.245580520028E+04    0.40595E-05   -0.34692E-04 12768   0.269E-02    0.741E-05
DAV: 191    -0.245580520441E+04   -0.41291E-05   -0.35093E-04 12768   0.272E-02    0.139E-04
DAV: 192    -0.245580520031E+04    0.41015E-05   -0.34715E-04 12768   0.269E-02    0.803E-05
DAV: 193    -0.245580520441E+04   -0.40994E-05   -0.35071E-04 12768   0.271E-02    0.128E-04
DAV: 194    -0.245580520040E+04    0.40095E-05   -0.34852E-04 12768   0.268E-02    0.747E-05
DAV: 195    -0.245580520452E+04   -0.41143E-05   -0.35359E-04 12768   0.272E-02    0.126E-04
DAV: 196    -0.245580520052E+04    0.39932E-05   -0.35110E-04 12768   0.269E-02    0.820E-05
DAV: 197    -0.245580520463E+04   -0.41027E-05   -0.35635E-04 12768   0.272E-02    0.119E-04
DAV: 198    -0.245580520063E+04    0.39956E-05   -0.35335E-04 12768   0.269E-02    0.872E-05
DAV: 199    -0.245580520468E+04   -0.40490E-05   -0.35833E-04 12768   0.273E-02    0.116E-04
DAV: 200    -0.245580520072E+04    0.39550E-05   -0.35484E-04 12768   0.269E-02
  11 F= -.24558052E+04 E0= -.24557740E+04  d E =-.248109E-02
 curvature:  -2.21 expect dE=-0.635E-03 dE for cont linesearch -0.201E-03
 ZBRENT: increasing intervall
 opt :   5.0420  next Energy= -2455.805521 (dE=-0.280E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580362079E+04    0.15839E-02   -0.23664E-01 13496   0.122E+00    0.161E-01
DAV:   2    -0.245580562512E+04   -0.20043E-02   -0.17949E-02 13592   0.280E-01    0.937E-02
DAV:   3    -0.245580567840E+04   -0.53282E-04   -0.20532E-03 15968   0.952E-02    0.707E-02
DAV:   4    -0.245580570583E+04   -0.27432E-04   -0.11753E-03 14536   0.673E-02    0.603E-02
DAV:   5    -0.245580565840E+04    0.47431E-04   -0.71059E-04 13952   0.548E-02    0.331E-02
DAV:   6    -0.245580573724E+04   -0.78840E-04   -0.40837E-04 13992   0.432E-02    0.212E-02
DAV:   7    -0.245580570129E+04    0.35953E-04   -0.40366E-04 14160   0.390E-02    0.118E-02
DAV:   8    -0.245580572776E+04   -0.26470E-04   -0.33766E-04 13872   0.315E-02    0.104E-02
DAV:   9    -0.245580572190E+04    0.58565E-05   -0.34650E-04 13504   0.294E-02    0.610E-03
DAV:  10    -0.245580572154E+04    0.35924E-06   -0.36618E-04 13224   0.301E-02    0.481E-03
DAV:  11    -0.245580572019E+04    0.13494E-05   -0.37543E-04 13272   0.297E-02    0.313E-03
DAV:  12    -0.245580571852E+04    0.16732E-05   -0.37333E-04 12928   0.296E-02    0.268E-03
DAV:  13    -0.245580571788E+04    0.64017E-06   -0.36235E-04 13048   0.283E-02    0.218E-03
DAV:  14    -0.245580571646E+04    0.14211E-05   -0.35304E-04 12960   0.276E-02    0.164E-03
DAV:  15    -0.245580571708E+04   -0.62735E-06   -0.36053E-04 12896   0.280E-02    0.184E-03
DAV:  16    -0.245580571631E+04    0.77925E-06   -0.35237E-04 13064   0.276E-02    0.127E-03
DAV:  17    -0.245580571346E+04    0.28476E-05   -0.35406E-04 12768   0.276E-02    0.582E-04
DAV:  18    -0.245580571290E+04    0.56216E-06   -0.34199E-04 12768   0.268E-02    0.643E-04
DAV:  19    -0.245580571334E+04   -0.44281E-06   -0.35196E-04 12768   0.276E-02    0.633E-04
DAV:  20    -0.245580571170E+04    0.16368E-05   -0.34354E-04 12768   0.268E-02    0.527E-04
DAV:  21    -0.245580571272E+04   -0.10217E-05   -0.35429E-04 12768   0.277E-02    0.331E-04
DAV:  22    -0.245580571033E+04    0.23965E-05   -0.34329E-04 12768   0.269E-02    0.438E-04
DAV:  23    -0.245580571202E+04   -0.16939E-05   -0.35181E-04 12768   0.278E-02    0.430E-04
DAV:  24    -0.245580570977E+04    0.22477E-05   -0.34232E-04 12768   0.271E-02    0.406E-04
DAV:  25    -0.245580571152E+04   -0.17441E-05   -0.34789E-04 12768   0.278E-02    0.325E-04
DAV:  26    -0.245580570939E+04    0.21272E-05   -0.33667E-04 12768   0.271E-02    0.405E-04
DAV:  27    -0.245580571149E+04   -0.21023E-05   -0.34023E-04 12768   0.277E-02    0.312E-04
DAV:  28    -0.245580570953E+04    0.19673E-05   -0.33136E-04 12768   0.271E-02    0.353E-04
DAV:  29    -0.245580571161E+04   -0.20886E-05   -0.33898E-04 12768   0.278E-02    0.330E-04
DAV:  30    -0.245580570920E+04    0.24137E-05   -0.32798E-04 12768   0.270E-02    0.354E-04
DAV:  31    -0.245580571182E+04   -0.26187E-05   -0.33604E-04 12768   0.278E-02    0.342E-04
DAV:  32    -0.245580570899E+04    0.28333E-05   -0.32622E-04 12768   0.270E-02    0.331E-04
DAV:  33    -0.245580571139E+04   -0.24079E-05   -0.32359E-04 12768   0.269E-02    0.665E-04
DAV:  34    -0.245580570948E+04    0.19161E-05   -0.31441E-04 12768   0.265E-02    0.639E-04
DAV:  35    -0.245580571067E+04   -0.11919E-05   -0.31570E-04 12768   0.265E-02    0.831E-04
DAV:  36    -0.245580570854E+04    0.21286E-05   -0.30348E-04 12768   0.257E-02    0.551E-04
DAV:  37    -0.245580571165E+04   -0.31072E-05   -0.30117E-04 12768   0.256E-02    0.111E-03
DAV:  38    -0.245580571309E+04   -0.14446E-05   -0.33511E-04 12768   0.279E-02    0.553E-04
DAV:  39    -0.245580571851E+04   -0.54172E-05   -0.31876E-04 12768   0.265E-02    0.976E-04
DAV:  40    -0.245580570890E+04    0.96116E-05   -0.24105E-04 12768   0.228E-02    0.108E-03
DAV:  41    -0.245580571207E+04   -0.31751E-05   -0.21689E-04 12768   0.215E-02    0.103E-03
DAV:  42    -0.245580570943E+04    0.26470E-05   -0.20773E-04 12768   0.210E-02    0.110E-03
DAV:  43    -0.245580571148E+04   -0.20585E-05   -0.20657E-04 12768   0.210E-02    0.108E-03
DAV:  44    -0.245580570952E+04    0.19686E-05   -0.20499E-04 12768   0.208E-02    0.112E-03
DAV:  45    -0.245580570987E+04   -0.35738E-06   -0.19054E-04 12768   0.209E-02    0.120E-03
DAV:  46    -0.245580570478E+04    0.50915E-05   -0.15067E-04 12768   0.183E-02    0.173E-03
DAV:  47    -0.245580569686E+04    0.79219E-05   -0.91927E-05 12768   0.145E-02    0.181E-03
DAV:  48    -0.245580569920E+04   -0.23427E-05   -0.77168E-05 12768   0.132E-02    0.163E-03
DAV:  49    -0.245580569759E+04    0.16177E-05   -0.67290E-05 12768   0.123E-02    0.177E-03
DAV:  50    -0.245580569861E+04   -0.10224E-05   -0.64184E-05 12768   0.121E-02    0.167E-03
DAV:  51    -0.245580569406E+04    0.45504E-05   -0.67011E-05 12768   0.130E-02    0.208E-03
DAV:  52    -0.245580567706E+04    0.16993E-04   -0.55292E-05 12768   0.120E-02    0.326E-03
DAV:  53    -0.245580567110E+04    0.59671E-05   -0.24872E-05 12808   0.822E-03    0.334E-03
DAV:  54    -0.245580567340E+04   -0.23046E-05   -0.15125E-05 12368   0.619E-03    0.322E-03
DAV:  55    -0.245580567314E+04    0.26527E-06   -0.10084E-05 12152   0.512E-03    0.311E-03
DAV:  56    -0.245580567254E+04    0.59682E-06   -0.83127E-06 12072   0.464E-03    0.331E-03
DAV:  57    -0.245580567389E+04   -0.13528E-05   -0.20887E-05 12696   0.768E-03    0.265E-03
DAV:  58    -0.245580567956E+04   -0.56681E-05   -0.11821E-05 12672   0.580E-03    0.264E-03
DAV:  59    -0.245580567947E+04    0.89014E-07   -0.24134E-05 12768   0.823E-03    0.244E-03
DAV:  60    -0.245580568100E+04   -0.15287E-05   -0.26400E-05 12784   0.880E-03    0.263E-03
DAV:  61    -0.245580567660E+04    0.44012E-05   -0.79814E-06 12568   0.480E-03    0.336E-03
DAV:  62    -0.245580567978E+04   -0.31815E-05   -0.11158E-05 12424   0.559E-03    0.341E-03
DAV:  63    -0.245580568523E+04   -0.54488E-05   -0.81144E-06 12016   0.447E-03    0.280E-03
DAV:  64    -0.245580568872E+04   -0.34911E-05   -0.13202E-05 12488   0.598E-03    0.248E-03
DAV:  65    -0.245580569493E+04   -0.62106E-05   -0.38430E-05 12784   0.998E-03    0.219E-03
DAV:  66    -0.245580570261E+04   -0.76840E-05   -0.59989E-05 12784   0.129E-02    0.182E-03
DAV:  67    -0.245580570128E+04    0.13364E-05   -0.57296E-05 12768   0.126E-02    0.286E-03
DAV:  68    -0.245580570667E+04   -0.53930E-05   -0.77985E-05 12768   0.147E-02    0.241E-03
DAV:  69    -0.245580569961E+04    0.70652E-05   -0.56870E-05 12768   0.132E-02    0.321E-03
DAV:  70    -0.245580570149E+04   -0.18887E-05   -0.59282E-05 12768   0.135E-02    0.309E-03
DAV:  71    -0.245580570528E+04   -0.37822E-05   -0.33572E-05 12784   0.990E-03    0.262E-03
DAV:  72    -0.245580570083E+04    0.44521E-05   -0.33529E-05 12760   0.939E-03    0.274E-03
DAV:  73    -0.245580570716E+04   -0.63389E-05   -0.62767E-05 12784   0.129E-02    0.274E-03
DAV:  74    -0.245580570441E+04    0.27512E-05   -0.66701E-05 12784   0.130E-02    0.250E-03
DAV:  75    -0.245580571002E+04   -0.56115E-05   -0.89555E-05 12784   0.153E-02    0.242E-03
DAV:  76    -0.245580570508E+04    0.49485E-05   -0.97006E-05 12784   0.155E-02    0.255E-03
DAV:  77    -0.245580570342E+04    0.16571E-05   -0.88466E-05 12784   0.159E-02    0.288E-03
DAV:  78    -0.245580571075E+04   -0.73317E-05   -0.10315E-04 12784   0.164E-02    0.260E-03
DAV:  79    -0.245580570261E+04    0.81452E-05   -0.11713E-04 12784   0.172E-02    0.246E-03
DAV:  80    -0.245580571730E+04   -0.14697E-04   -0.14182E-04 12768   0.186E-02    0.253E-03
DAV:  81    -0.245580570035E+04    0.16950E-04   -0.15315E-04 12768   0.189E-02    0.247E-03
DAV:  82    -0.245580572170E+04   -0.21345E-04   -0.16710E-04 12768   0.194E-02    0.267E-03
DAV:  83    -0.245580569877E+04    0.22925E-04   -0.18097E-04 12768   0.199E-02    0.244E-03
DAV:  84    -0.245580572617E+04   -0.27398E-04   -0.19529E-04 12768   0.207E-02    0.253E-03
DAV:  85    -0.245580569828E+04    0.27893E-04   -0.20654E-04 12768   0.213E-02    0.243E-03
DAV:  86    -0.245580572810E+04   -0.29821E-04   -0.21209E-04 12768   0.216E-02    0.254E-03
DAV:  87    -0.245580569819E+04    0.29905E-04   -0.22757E-04 12768   0.226E-02    0.243E-03
DAV:  88    -0.245580572297E+04   -0.24775E-04   -0.21200E-04 12768   0.217E-02    0.277E-03
DAV:  89    -0.245580569888E+04    0.24090E-04   -0.21460E-04 12768   0.219E-02    0.241E-03
DAV:  90    -0.245580572268E+04   -0.23799E-04   -0.21995E-04 12768   0.223E-02    0.252E-03
DAV:  91    -0.245580570108E+04    0.21593E-04   -0.21810E-04 12768   0.224E-02    0.235E-03
DAV:  92    -0.245580572381E+04   -0.22723E-04   -0.24653E-04 12768   0.242E-02    0.266E-03
DAV:  93    -0.245580570498E+04    0.18830E-04   -0.24609E-04 12768   0.239E-02    0.249E-03
DAV:  94    -0.245580572446E+04   -0.19480E-04   -0.25672E-04 12768   0.250E-02    0.271E-03
DAV:  95    -0.245580570192E+04    0.22535E-04   -0.23864E-04 12768   0.238E-02    0.288E-03
DAV:  96    -0.245580572438E+04   -0.22460E-04   -0.25229E-04 12768   0.248E-02    0.297E-03
DAV:  97    -0.245580571747E+04    0.69132E-05   -0.44800E-04 12768   0.364E-02    0.105E-03
DAV:  98    -0.245580571891E+04   -0.14383E-05   -0.41328E-04 12768   0.342E-02    0.209E-03
DAV:  99    -0.245580571746E+04    0.14471E-05   -0.38228E-04 12768   0.304E-02    0.184E-03
DAV: 100    -0.245580572757E+04   -0.10110E-04   -0.41362E-04 12768   0.305E-02    0.230E-03
DAV: 101    -0.245580572155E+04    0.60220E-05   -0.46404E-04 12768   0.335E-02    0.203E-03
DAV: 102    -0.245580572502E+04   -0.34712E-05   -0.43638E-04 12768   0.330E-02    0.276E-03
DAV: 103    -0.245580572025E+04    0.47662E-05   -0.42787E-04 12768   0.325E-02    0.281E-03
DAV: 104    -0.245580572052E+04   -0.26597E-06   -0.38182E-04 12768   0.309E-02    0.314E-03
DAV: 105    -0.245580571801E+04    0.25123E-05   -0.37326E-04 12768   0.304E-02    0.303E-03
DAV: 106    -0.245580571915E+04   -0.11426E-05   -0.36634E-04 12768   0.305E-02    0.313E-03
DAV: 107    -0.245580571517E+04    0.39800E-05   -0.36292E-04 12768   0.299E-02    0.317E-03
DAV: 108    -0.245580571703E+04   -0.18664E-05   -0.34250E-04 12768   0.292E-02    0.336E-03
DAV: 109    -0.245580571589E+04    0.11488E-05   -0.35252E-04 12768   0.296E-02    0.331E-03
DAV: 110    -0.245580571546E+04    0.42358E-06   -0.33385E-04 12768   0.288E-02    0.326E-03
DAV: 111    -0.245580571677E+04   -0.13066E-05   -0.34004E-04 12768   0.289E-02    0.339E-03
DAV: 112    -0.245580571432E+04    0.24537E-05   -0.32911E-04 12768   0.284E-02    0.311E-03
DAV: 113    -0.245580571687E+04   -0.25567E-05   -0.33385E-04 12768   0.283E-02    0.340E-03
DAV: 114    -0.245580571407E+04    0.27970E-05   -0.33467E-04 12768   0.283E-02    0.292E-03
DAV: 115    -0.245580571596E+04   -0.18852E-05   -0.32837E-04 12768   0.279E-02    0.344E-03
DAV: 116    -0.245580571373E+04    0.22350E-05   -0.33155E-04 12768   0.281E-02    0.304E-03
DAV: 117    -0.245580571860E+04   -0.48782E-05   -0.35613E-04 12768   0.291E-02    0.298E-03
DAV: 118    -0.245580571647E+04    0.21374E-05   -0.35390E-04 12768   0.290E-02    0.288E-03
DAV: 119    -0.245580571941E+04   -0.29474E-05   -0.34972E-04 12768   0.287E-02    0.268E-03
DAV: 120    -0.245580571675E+04    0.26599E-05   -0.33452E-04 12768   0.282E-02    0.221E-03
DAV: 121    -0.245580571903E+04   -0.22816E-05   -0.34037E-04 12768   0.289E-02    0.151E-03
DAV: 122    -0.245580571222E+04    0.68138E-05   -0.32538E-04 12768   0.280E-02    0.260E-03
DAV: 123    -0.245580571841E+04   -0.61936E-05   -0.29634E-04 12768   0.270E-02    0.195E-03
DAV: 124    -0.245580570924E+04    0.91791E-05   -0.25307E-04 12768   0.244E-02    0.173E-03
DAV: 125    -0.245580571550E+04   -0.62643E-05   -0.24160E-04 12768   0.239E-02    0.165E-03
DAV: 126    -0.245580571015E+04    0.53540E-05   -0.22979E-04 12768   0.235E-02    0.111E-03
DAV: 127    -0.245580571276E+04   -0.26101E-05   -0.33077E-04 12768   0.299E-02    0.145E-03
DAV: 128    -0.245580572253E+04   -0.97768E-05   -0.32459E-04 12768   0.286E-02    0.190E-03
DAV: 129    -0.245580571693E+04    0.56044E-05   -0.30576E-04 12768   0.271E-02    0.126E-03
DAV: 130    -0.245580571658E+04    0.34412E-06   -0.28376E-04 12768   0.250E-02    0.211E-03
DAV: 131    -0.245580571722E+04   -0.63796E-06   -0.28696E-04 12768   0.256E-02    0.156E-03
DAV: 132    -0.245580571340E+04    0.38208E-05   -0.30261E-04 12768   0.269E-02    0.296E-03
DAV: 133    -0.245580571951E+04   -0.61095E-05   -0.29980E-04 12768   0.272E-02    0.220E-03
DAV: 134    -0.245580571222E+04    0.72927E-05   -0.29069E-04 12768   0.259E-02    0.252E-03
DAV: 135    -0.245580572089E+04   -0.86707E-05   -0.29405E-04 12768   0.259E-02    0.228E-03
DAV: 136    -0.245580571280E+04    0.80859E-05   -0.29524E-04 12768   0.257E-02    0.264E-03
DAV: 137    -0.245580572048E+04   -0.76733E-05   -0.32512E-04 12768   0.269E-02    0.281E-03
DAV: 138    -0.245580571969E+04    0.78578E-06   -0.32324E-04 12768   0.269E-02    0.260E-03
DAV: 139    -0.245580572272E+04   -0.30291E-05   -0.32503E-04 12768   0.272E-02    0.218E-03
DAV: 140    -0.245580571659E+04    0.61313E-05   -0.33216E-04 12768   0.273E-02    0.261E-03
DAV: 141    -0.245580572767E+04   -0.11082E-04   -0.32102E-04 12768   0.280E-02    0.277E-03
DAV: 142    -0.245580571235E+04    0.15318E-04   -0.26050E-04 12768   0.252E-02    0.340E-03
DAV: 143    -0.245580572041E+04   -0.80610E-05   -0.23158E-04 12768   0.240E-02    0.364E-03
DAV: 144    -0.245580570538E+04    0.15038E-04   -0.21147E-04 12768   0.230E-02    0.389E-03
DAV: 145    -0.245580571666E+04   -0.11289E-04   -0.20381E-04 12768   0.228E-02    0.345E-03
DAV: 146    -0.245580570579E+04    0.10878E-04   -0.23687E-04 12768   0.250E-02    0.335E-03
DAV: 147    -0.245580571896E+04   -0.13170E-04   -0.24357E-04 12768   0.251E-02    0.277E-03
DAV: 148    -0.245580570719E+04    0.11772E-04   -0.25849E-04 12768   0.261E-02    0.335E-03
DAV: 149    -0.245580571930E+04   -0.12116E-04   -0.26042E-04 12768   0.263E-02    0.289E-03
DAV: 150    -0.245580570624E+04    0.13056E-04   -0.25898E-04 12768   0.261E-02    0.353E-03
DAV: 151    -0.245580571740E+04   -0.11153E-04   -0.26089E-04 12768   0.263E-02    0.288E-03
DAV: 152    -0.245580570498E+04    0.12423E-04   -0.25981E-04 12768   0.263E-02    0.338E-03
DAV: 153    -0.245580571714E+04   -0.12161E-04   -0.25889E-04 12768   0.261E-02    0.261E-03
DAV: 154    -0.245580570527E+04    0.11864E-04   -0.25651E-04 12768   0.262E-02    0.364E-03
DAV: 155    -0.245580571411E+04   -0.88378E-05   -0.25532E-04 12768   0.263E-02    0.306E-03
DAV: 156    -0.245580570355E+04    0.10561E-04   -0.24357E-04 12768   0.253E-02    0.385E-03
DAV: 157    -0.245580571191E+04   -0.83588E-05   -0.25188E-04 12768   0.255E-02    0.278E-03
DAV: 158    -0.245580570440E+04    0.75086E-05   -0.25516E-04 12768   0.259E-02    0.382E-03
DAV: 159    -0.245580570992E+04   -0.55241E-05   -0.26066E-04 12768   0.259E-02    0.311E-03
DAV: 160    -0.245580570406E+04    0.58666E-05   -0.25176E-04 12768   0.251E-02    0.407E-03
DAV: 161    -0.245580570851E+04   -0.44581E-05   -0.25415E-04 12768   0.252E-02    0.340E-03
DAV: 162    -0.245580570342E+04    0.50927E-05   -0.24241E-04 12768   0.244E-02    0.407E-03
DAV: 163    -0.245580570681E+04   -0.33862E-05   -0.24379E-04 12768   0.245E-02    0.332E-03
DAV: 164    -0.245580570223E+04    0.45801E-05   -0.22964E-04 12768   0.236E-02    0.394E-03
DAV: 165    -0.245580570483E+04   -0.26065E-05   -0.22930E-04 12768   0.235E-02    0.328E-03
DAV: 166    -0.245580570182E+04    0.30097E-05   -0.21533E-04 12768   0.225E-02    0.389E-03
DAV: 167    -0.245580570233E+04   -0.50986E-06   -0.21582E-04 12768   0.226E-02    0.329E-03
DAV: 168    -0.245580570149E+04    0.83937E-06   -0.20414E-04 12768   0.216E-02    0.388E-03
DAV: 169    -0.245580570053E+04    0.96660E-06   -0.20076E-04 12768   0.216E-02    0.340E-03
DAV: 170    -0.245580570132E+04   -0.79151E-06   -0.19109E-04 12768   0.209E-02    0.386E-03
DAV: 171    -0.245580569940E+04    0.19162E-05   -0.19293E-04 12768   0.211E-02    0.337E-03
DAV: 172    -0.245580570157E+04   -0.21697E-05   -0.18623E-04 12768   0.206E-02    0.382E-03
DAV: 173    -0.245580569885E+04    0.27222E-05   -0.19565E-04 12768   0.212E-02    0.324E-03
DAV: 174    -0.245580570293E+04   -0.40811E-05   -0.19329E-04 12768   0.210E-02    0.384E-03
DAV: 175    -0.245580569922E+04    0.37085E-05   -0.20633E-04 12768   0.219E-02    0.322E-03
DAV: 176    -0.245580570416E+04   -0.49337E-05   -0.20580E-04 12768   0.217E-02    0.377E-03
DAV: 177    -0.245580569959E+04    0.45647E-05   -0.21453E-04 12768   0.224E-02    0.327E-03
DAV: 178    -0.245580570530E+04   -0.57077E-05   -0.21280E-04 12768   0.222E-02    0.369E-03
DAV: 179    -0.245580570013E+04    0.51662E-05   -0.21674E-04 12768   0.226E-02    0.323E-03
DAV: 180    -0.245580570621E+04   -0.60762E-05   -0.21505E-04 12768   0.224E-02    0.361E-03
DAV: 181    -0.245580570023E+04    0.59852E-05   -0.21906E-04 12768   0.228E-02    0.324E-03
DAV: 182    -0.245580570445E+04   -0.42232E-05   -0.19807E-04 12768   0.220E-02    0.339E-03
DAV: 183    -0.245580569960E+04    0.48494E-05   -0.18777E-04 12768   0.216E-02    0.331E-03
DAV: 184    -0.245580570341E+04   -0.38088E-05   -0.17873E-04 12768   0.209E-02    0.354E-03
DAV: 185    -0.245580569937E+04    0.40425E-05   -0.17734E-04 12768   0.209E-02    0.336E-03
DAV: 186    -0.245580570312E+04   -0.37521E-05   -0.17544E-04 12768   0.207E-02    0.355E-03
DAV: 187    -0.245580569888E+04    0.42355E-05   -0.17613E-04 12768   0.209E-02    0.324E-03
DAV: 188    -0.245580570217E+04   -0.32862E-05   -0.17271E-04 12768   0.205E-02    0.344E-03
DAV: 189    -0.245580569878E+04    0.33856E-05   -0.17245E-04 12768   0.206E-02    0.321E-03
DAV: 190    -0.245580570227E+04   -0.34903E-05   -0.17145E-04 12768   0.204E-02    0.347E-03
DAV: 191    -0.245580569887E+04    0.34000E-05   -0.17354E-04 12768   0.206E-02    0.322E-03
DAV: 192    -0.245580570220E+04   -0.33277E-05   -0.17290E-04 12768   0.205E-02    0.338E-03
DAV: 193    -0.245580569899E+04    0.32099E-05   -0.16776E-04 12768   0.204E-02    0.321E-03
DAV: 194    -0.245580570253E+04   -0.35384E-05   -0.16574E-04 12768   0.202E-02    0.332E-03
DAV: 195    -0.245580569914E+04    0.33926E-05   -0.16482E-04 12768   0.202E-02    0.318E-03
DAV: 196    -0.245580570254E+04   -0.34075E-05   -0.16474E-04 12768   0.200E-02    0.334E-03
DAV: 197    -0.245580569976E+04    0.27885E-05   -0.19710E-04 12768   0.221E-02    0.306E-03
DAV: 198    -0.245580570267E+04   -0.29152E-05   -0.19162E-04 12768   0.216E-02    0.361E-03
DAV: 199    -0.245580570020E+04    0.24750E-05   -0.19467E-04 12768   0.219E-02    0.315E-03
DAV: 200    -0.245580570185E+04   -0.16508E-05   -0.18999E-04 12768   0.216E-02
  12 F= -.24558057E+04 E0= -.24557746E+04  d E =-.298221E-02
 curvature:  -3.52 expect dE=-0.137E-02 dE for cont linesearch -0.120E-04
 trial: gam= 0.41229 g(F)=  0.390E-03 g(S)=  0.000E+00 ort =-0.753E-04 (trialstep = 0.261E+01)
 search vector abs. value=  0.612E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580587224E+04   -0.17204E-03   -0.15972E-01 13200   0.933E-01    0.119E-01
DAV:   2    -0.245580659379E+04   -0.72155E-03   -0.78652E-03 13592   0.201E-01    0.720E-02
DAV:   3    -0.245580655946E+04    0.34330E-04   -0.13325E-03 16368   0.810E-02    0.584E-02
DAV:   4    -0.245580659436E+04   -0.34908E-04   -0.75411E-04 14664   0.544E-02    0.405E-02
DAV:   5    -0.245580655998E+04    0.34389E-04   -0.42173E-04 14464   0.441E-02    0.226E-02
DAV:   6    -0.245580660023E+04   -0.40259E-04   -0.27335E-04 13904   0.355E-02    0.123E-02
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DAV: 163    -0.245580660279E+04   -0.59108E-06   -0.26764E-04 12768   0.230E-02    0.138E-03
DAV: 164    -0.245580660196E+04    0.83478E-06   -0.27574E-04 12768   0.236E-02    0.139E-03
DAV: 165    -0.245580660282E+04   -0.85890E-06   -0.27631E-04 12768   0.234E-02    0.125E-03
DAV: 166    -0.245580660217E+04    0.64983E-06   -0.29393E-04 12768   0.243E-02    0.129E-03
DAV: 167    -0.245580660433E+04   -0.21685E-05   -0.31064E-04 12768   0.249E-02    0.118E-03
DAV: 168    -0.245580660352E+04    0.80952E-06   -0.33127E-04 12768   0.259E-02    0.141E-03
DAV: 169    -0.245580660532E+04   -0.17919E-05   -0.33543E-04 12768   0.257E-02    0.114E-03
DAV: 170    -0.245580660383E+04    0.14874E-05   -0.34588E-04 12768   0.264E-02    0.128E-03
DAV: 171    -0.245580660568E+04   -0.18536E-05   -0.34162E-04 12768   0.260E-02    0.117E-03
DAV: 172    -0.245580660381E+04    0.18722E-05   -0.34675E-04 12768   0.264E-02    0.124E-03
DAV: 173    -0.245580660571E+04   -0.18985E-05   -0.34281E-04 12768   0.261E-02    0.110E-03
DAV: 174    -0.245580660399E+04    0.17165E-05   -0.35074E-04 12768   0.266E-02    0.123E-03
DAV: 175    -0.245580660597E+04   -0.19786E-05   -0.34715E-04 12768   0.264E-02    0.113E-03
DAV: 176    -0.245580660403E+04    0.19393E-05   -0.35350E-04 12768   0.268E-02    0.123E-03
DAV: 177    -0.245580660629E+04   -0.22564E-05   -0.35236E-04 12768   0.267E-02    0.113E-03
DAV: 178    -0.245580660429E+04    0.20010E-05   -0.36173E-04 12768   0.272E-02    0.123E-03
DAV: 179    -0.245580660634E+04   -0.20535E-05   -0.35825E-04 12768   0.269E-02    0.111E-03
DAV: 180    -0.245580660443E+04    0.19137E-05   -0.36649E-04 12768   0.274E-02    0.123E-03
DAV: 181    -0.245580660643E+04   -0.20064E-05   -0.36229E-04 12768   0.272E-02    0.110E-03
DAV: 182    -0.245580660450E+04    0.19365E-05   -0.37112E-04 12768   0.276E-02    0.955E-04
DAV: 183    -0.245580660704E+04   -0.25427E-05   -0.37446E-04 12768   0.276E-02    0.690E-04
DAV: 184    -0.245580660510E+04    0.19419E-05   -0.38467E-04 12768   0.282E-02    0.890E-04
DAV: 185    -0.245580660741E+04   -0.23082E-05   -0.38178E-04 12768   0.280E-02    0.787E-04
DAV: 186    -0.245580660524E+04    0.21660E-05   -0.38902E-04 12768   0.284E-02    0.976E-04
DAV: 187    -0.245580660730E+04   -0.20627E-05   -0.38273E-04 12768   0.281E-02    0.791E-04
DAV: 188    -0.245580660524E+04    0.20611E-05   -0.38805E-04 12768   0.284E-02    0.944E-04
DAV: 189    -0.245580660713E+04   -0.18866E-05   -0.38053E-04 12768   0.280E-02    0.802E-04
DAV: 190    -0.245580660533E+04    0.17942E-05   -0.38572E-04 12768   0.284E-02    0.942E-04
DAV: 191    -0.245580660679E+04   -0.14576E-05   -0.37739E-04 12768   0.279E-02    0.818E-04
DAV: 192    -0.245580660569E+04    0.10989E-05   -0.37853E-04 12768   0.281E-02    0.753E-04
DAV: 193    -0.245580660554E+04    0.14753E-06   -0.36240E-04 12768   0.273E-02    0.522E-04
DAV: 194    -0.245580660577E+04   -0.22117E-06   -0.37061E-04 12768   0.279E-02    0.718E-04
DAV: 195    -0.245580660548E+04    0.28575E-06   -0.36315E-04 12768   0.274E-02    0.557E-04
DAV: 196    -0.245580660602E+04   -0.53496E-06   -0.37121E-04 12768   0.279E-02    0.728E-04
DAV: 197    -0.245580660510E+04    0.91398E-06   -0.36043E-04 12768   0.273E-02    0.383E-04
DAV: 198    -0.245580660638E+04   -0.12786E-05   -0.36884E-04 12768   0.279E-02    0.650E-04
DAV: 199    -0.245580660490E+04    0.14795E-05   -0.35944E-04 12768   0.273E-02    0.432E-04
DAV: 200    -0.245580660670E+04   -0.18029E-05   -0.36887E-04 12768   0.279E-02
  13 F= -.24558066E+04 E0= -.24557756E+04  d E =-.904857E-03
 trial-energy change:   -0.000905  1 .order   -0.000784   -0.000935   -0.000634
 step:   8.0919(harm=  8.0919)  dis= 0.01025  next Energy= -2455.807153 (dE=-0.145E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580450984E+04    0.20951E-02   -0.70725E-01 13192   0.196E+00    0.247E-01
DAV:   2    -0.245580754546E+04   -0.30356E-02   -0.34069E-02 13784   0.418E-01    0.152E-01
DAV:   3    -0.245580741543E+04    0.13002E-03   -0.42418E-03 17048   0.144E-01    0.122E-01
DAV:   4    -0.245580749748E+04   -0.82047E-04   -0.23835E-03 15224   0.954E-02    0.865E-02
DAV:   5    -0.245580736860E+04    0.12888E-03   -0.12497E-03 14864   0.744E-02    0.472E-02
DAV:   6    -0.245580743470E+04   -0.66102E-04   -0.58224E-04 14208   0.573E-02    0.264E-02
DAV:   7    -0.245580744834E+04   -0.13640E-04   -0.33877E-04 14616   0.357E-02    0.161E-02
DAV:   8    -0.245580745856E+04   -0.10216E-04   -0.35466E-04 14224   0.326E-02    0.138E-02
DAV:   9    -0.245580744303E+04    0.15525E-04   -0.36062E-04 13456   0.307E-02    0.704E-03
DAV:  10    -0.245580745763E+04   -0.14591E-04   -0.37874E-04 13120   0.302E-02    0.581E-03
DAV:  11    -0.245580744721E+04    0.10416E-04   -0.38642E-04 13320   0.301E-02    0.361E-03
DAV:  12    -0.245580745971E+04   -0.12500E-04   -0.40446E-04 13432   0.303E-02    0.265E-03
DAV:  13    -0.245580745167E+04    0.80386E-05   -0.40466E-04 13120   0.298E-02    0.186E-03
DAV:  14    -0.245580746036E+04   -0.86868E-05   -0.42330E-04 12776   0.306E-02    0.161E-03
DAV:  15    -0.245580745451E+04    0.58485E-05   -0.41941E-04 12768   0.306E-02    0.146E-03
DAV:  16    -0.245580745867E+04   -0.41584E-05   -0.41513E-04 12768   0.303E-02    0.924E-04
DAV:  17    -0.245580745578E+04    0.28922E-05   -0.39776E-04 12768   0.295E-02    0.769E-04
DAV:  18    -0.245580746126E+04   -0.54811E-05   -0.41290E-04 12768   0.303E-02    0.564E-04
DAV:  19    -0.245580745517E+04    0.60863E-05   -0.40708E-04 12768   0.302E-02    0.556E-04
DAV:  20    -0.245580745949E+04   -0.43156E-05   -0.40096E-04 12768   0.300E-02    0.680E-04
DAV:  21    -0.245580745624E+04    0.32440E-05   -0.39255E-04 12768   0.297E-02    0.652E-04
DAV:  22    -0.245580746093E+04   -0.46882E-05   -0.40462E-04 12768   0.302E-02    0.615E-04
DAV:  23    -0.245580745601E+04    0.49189E-05   -0.41586E-04 12768   0.305E-02    0.612E-04
DAV:  24    -0.245580746129E+04   -0.52792E-05   -0.36519E-04 12768   0.301E-02    0.774E-04
DAV:  25    -0.245580745917E+04    0.21200E-05   -0.32406E-04 12768   0.274E-02    0.713E-04
DAV:  26    -0.245580746951E+04   -0.10341E-04   -0.28431E-04 12768   0.275E-02    0.800E-04
DAV:  27    -0.245580745043E+04    0.19077E-04   -0.15589E-04 12784   0.198E-02    0.967E-04
DAV:  28    -0.245580745586E+04   -0.54296E-05   -0.11136E-04 12784   0.166E-02    0.949E-04
DAV:  29    -0.245580744546E+04    0.10406E-04   -0.88216E-05 12784   0.150E-02    0.101E-03
DAV:  30    -0.245580744986E+04   -0.44029E-05   -0.84792E-05 12800   0.147E-02    0.103E-03
DAV:  31    -0.245580743805E+04    0.11816E-04   -0.66536E-05 12816   0.131E-02    0.113E-03
DAV:  32    -0.245580744614E+04   -0.80925E-05   -0.55068E-05 12808   0.120E-02    0.104E-03
DAV:  33    -0.245580743863E+04    0.75131E-05   -0.53353E-05 12816   0.120E-02    0.110E-03
DAV:  34    -0.245580744115E+04   -0.25209E-05   -0.60921E-05 12800   0.126E-02    0.120E-03
DAV:  35    -0.245580741869E+04    0.22451E-04   -0.36970E-05 12832   0.105E-02    0.160E-03
DAV:  36    -0.245580740225E+04    0.16449E-04   -0.51795E-05 12848   0.117E-02    0.187E-03
DAV:  37    -0.245580738282E+04    0.19429E-04   -0.16712E-05 12816   0.667E-03    0.219E-03
DAV:  38    -0.245580738369E+04   -0.87509E-06   -0.55894E-06 12112   0.415E-03    0.211E-03
DAV:  39    -0.245580738397E+04   -0.28079E-06   -0.25829E-06 11824   0.275E-03    0.217E-03
DAV:  40    -0.245580738313E+04    0.84584E-06   -0.13398E-06 11808   0.216E-03    0.220E-03
DAV:  41    -0.245580738347E+04   -0.34557E-06   -0.80489E-07 11576   0.164E-03    0.220E-03
DAV:  42    -0.245580738335E+04    0.12152E-06   -0.54344E-07 11360   0.140E-03    0.221E-03
DAV:  43    -0.245580738426E+04   -0.90704E-06   -0.89591E-07 11576   0.181E-03    0.218E-03
DAV:  44    -0.245580738820E+04   -0.39399E-05   -0.34201E-05 12760   0.104E-02    0.267E-03
DAV:  45    -0.245580738361E+04    0.45927E-05   -0.57241E-06 12560   0.441E-03    0.337E-03
DAV:  46    -0.245580738207E+04    0.15314E-05   -0.47441E-06 11976   0.412E-03    0.381E-03
DAV:  47    -0.245580737727E+04    0.48082E-05   -0.37720E-05 12848   0.102E-02    0.529E-03
DAV:  48    -0.245580737896E+04   -0.16992E-05   -0.70091E-06 12856   0.470E-03    0.668E-03
DAV:  49    -0.245580738407E+04   -0.51085E-05   -0.26772E-06 12120   0.283E-03    0.745E-03
DAV:  50    -0.245580738549E+04   -0.14207E-05   -0.61017E-07 12008   0.156E-03    0.755E-03
DAV:  51    -0.245580738697E+04   -0.14808E-05   -0.74264E-07 11784   0.167E-03    0.780E-03
DAV:  52    -0.245580738676E+04    0.21421E-06   -0.67731E-07 11328   0.162E-03    0.764E-03
DAV:  53    -0.245580738559E+04    0.11701E-05   -0.27387E-07 10976   0.102E-03    0.757E-03
DAV:  54    -0.245580738345E+04    0.21396E-05   -0.73470E-07 11768   0.163E-03    0.763E-03
DAV:  55    -0.245580738106E+04    0.23936E-05   -0.18309E-07 11120   0.970E-04    0.763E-03
DAV:  56    -0.245580738001E+04    0.10465E-05   -0.12250E-07 10792   0.791E-04    0.757E-03
DAV:  57    -0.245580737624E+04    0.37726E-05   -0.20008E-06 12048   0.299E-03    0.680E-03
DAV:  58    -0.245580736250E+04    0.13740E-04   -0.18769E-05 12688   0.679E-03    0.592E-03
DAV:  59    -0.245580734554E+04    0.16958E-04   -0.31061E-06 12328   0.310E-03    0.558E-03
DAV:  60    -0.245580734132E+04    0.42178E-05   -0.21216E-06 12192   0.263E-03    0.552E-03
DAV:  61    -0.245580733528E+04    0.60451E-05   -0.69734E-07 12232   0.141E-03    0.563E-03
DAV:  62    -0.245580734677E+04   -0.11491E-04   -0.11018E-05 12536   0.549E-03    0.519E-03
DAV:  63    -0.245580734712E+04   -0.35088E-06   -0.70481E-06 12088   0.456E-03    0.536E-03
DAV:  64    -0.245580734111E+04    0.60120E-05   -0.13882E-06 11656   0.216E-03    0.538E-03
DAV:  65    -0.245580734020E+04    0.91196E-06   -0.68294E-07 11544   0.163E-03    0.536E-03
DAV:  66    -0.245580733958E+04    0.61497E-06   -0.42805E-07 11440   0.137E-03    0.538E-03
DAV:  67    -0.245580743067E+04   -0.91090E-04   -0.37290E-04 12768   0.299E-02    0.795E-03
DAV:  68    -0.245580743495E+04   -0.42808E-05   -0.15932E-04 12768   0.196E-02    0.106E-02
DAV:  69    -0.245580743384E+04    0.11096E-05   -0.94183E-05 12768   0.150E-02    0.952E-03
DAV:  70    -0.245580743112E+04    0.27209E-05   -0.76671E-05 12768   0.132E-02    0.992E-03
DAV:  71    -0.245580742840E+04    0.27202E-05   -0.76701E-05 12768   0.130E-02    0.947E-03
DAV:  72    -0.245580743801E+04   -0.96082E-05   -0.10988E-04 12768   0.154E-02    0.127E-02
DAV:  73    -0.245580743930E+04   -0.12921E-05   -0.89162E-05 12768   0.141E-02    0.123E-02
DAV:  74    -0.245580744636E+04   -0.70580E-05   -0.70478E-05 12768   0.119E-02    0.129E-02
DAV:  75    -0.245580744056E+04    0.58018E-05   -0.72299E-05 12768   0.125E-02    0.122E-02
DAV:  76    -0.245580744429E+04   -0.37300E-05   -0.63463E-05 12768   0.111E-02    0.130E-02
DAV:  77    -0.245580745938E+04   -0.15093E-04   -0.14270E-04 12768   0.188E-02    0.128E-02
DAV:  78    -0.245580744977E+04    0.96131E-05   -0.10970E-04 12768   0.154E-02    0.136E-02
DAV:  79    -0.245580745296E+04   -0.31908E-05   -0.97432E-05 12768   0.144E-02    0.130E-02
DAV:  80    -0.245580744485E+04    0.81078E-05   -0.98409E-05 12768   0.154E-02    0.119E-02
DAV:  81    -0.245580743682E+04    0.80344E-05   -0.46294E-05 12728   0.998E-03    0.109E-02
DAV:  82    -0.245580745890E+04   -0.22088E-04   -0.43721E-04 12888   0.393E-02    0.353E-03
DAV:  83    -0.245580745105E+04    0.78509E-05   -0.45919E-04 12768   0.364E-02    0.460E-03
DAV:  84    -0.245580745943E+04   -0.83759E-05   -0.29660E-04 12768   0.277E-02    0.544E-03
DAV:  85    -0.245580745476E+04    0.46691E-05   -0.24997E-04 12768   0.244E-02    0.740E-03
DAV:  86    -0.245580745837E+04   -0.36154E-05   -0.20158E-04 12768   0.217E-02    0.836E-03
DAV:  87    -0.245580744977E+04    0.86061E-05   -0.18049E-04 12768   0.202E-02    0.847E-03
DAV:  88    -0.245580745217E+04   -0.24062E-05   -0.16152E-04 12768   0.187E-02    0.812E-03
DAV:  89    -0.245580744901E+04    0.31696E-05   -0.15444E-04 12768   0.185E-02    0.842E-03
DAV:  90    -0.245580745213E+04   -0.31278E-05   -0.14276E-04 12768   0.178E-02    0.850E-03
DAV:  91    -0.245580744732E+04    0.48118E-05   -0.11814E-04 12768   0.165E-02    0.835E-03
DAV:  92    -0.245580745697E+04   -0.96443E-05   -0.17710E-04 12768   0.206E-02    0.677E-03
DAV:  93    -0.245580744901E+04    0.79577E-05   -0.90521E-05 12768   0.145E-02    0.614E-03
DAV:  94    -0.245580746026E+04   -0.11257E-04   -0.13624E-04 12768   0.185E-02    0.101E-02
DAV:  95    -0.245580743967E+04    0.20593E-04   -0.72619E-05 12768   0.144E-02    0.109E-02
DAV:  96    -0.245580743351E+04    0.61658E-05   -0.44594E-05 12768   0.101E-02    0.111E-02
DAV:  97    -0.245580741887E+04    0.14632E-04   -0.30278E-05 12640   0.858E-03    0.108E-02
DAV:  98    -0.245580741986E+04   -0.98463E-06   -0.36252E-05 12656   0.930E-03    0.125E-02
DAV:  99    -0.245580740820E+04    0.11660E-04   -0.25004E-05 12640   0.781E-03    0.116E-02
DAV: 100    -0.245580741569E+04   -0.74888E-05   -0.15428E-05 12200   0.616E-03    0.115E-02
DAV: 101    -0.245580741100E+04    0.46865E-05   -0.78669E-06 11784   0.428E-03    0.109E-02
DAV: 102    -0.245580739787E+04    0.13127E-04   -0.55836E-05 12784   0.122E-02    0.872E-03
DAV: 103    -0.245580739398E+04    0.38921E-05   -0.33334E-05 12784   0.931E-03    0.717E-03
DAV: 104    -0.245580739751E+04   -0.35330E-05   -0.13653E-05 12640   0.616E-03    0.828E-03
DAV: 105    -0.245580740053E+04   -0.30124E-05   -0.55743E-06 12080   0.412E-03    0.829E-03
DAV: 106    -0.245580739719E+04    0.33333E-05   -0.29030E-06 11960   0.293E-03    0.829E-03
DAV: 107    -0.245580745254E+04   -0.55343E-04   -0.29980E-04 12904   0.273E-02    0.364E-03
DAV: 108    -0.245580743444E+04    0.18097E-04   -0.21338E-04 12768   0.221E-02    0.527E-03
DAV: 109    -0.245580744123E+04   -0.67871E-05   -0.10807E-04 12768   0.155E-02    0.449E-03
DAV: 110    -0.245580743188E+04    0.93492E-05   -0.72752E-05 12768   0.123E-02    0.464E-03
DAV: 111    -0.245580743704E+04   -0.51622E-05   -0.51636E-05 12720   0.102E-02    0.439E-03
DAV: 112    -0.245580742568E+04    0.11360E-04   -0.57338E-05 12768   0.120E-02    0.360E-03
DAV: 113    -0.245580743832E+04   -0.12636E-04   -0.44856E-05 12768   0.111E-02    0.324E-03
DAV: 114    -0.245580742559E+04    0.12724E-04   -0.57390E-05 12784   0.123E-02    0.317E-03
DAV: 115    -0.245580743864E+04   -0.13046E-04   -0.57094E-05 12768   0.120E-02    0.316E-03
DAV: 116    -0.245580743189E+04    0.67426E-05   -0.53096E-05 12768   0.117E-02    0.327E-03
DAV: 117    -0.245580745283E+04   -0.20940E-04   -0.17658E-04 12776   0.212E-02    0.853E-03
DAV: 118    -0.245580746132E+04   -0.84858E-05   -0.14197E-04 12792   0.214E-02    0.130E-02
DAV: 119    -0.245580741745E+04    0.43870E-04   -0.47407E-05 12784   0.120E-02    0.109E-02
DAV: 120    -0.245580741570E+04    0.17494E-05   -0.44969E-05 12768   0.116E-02    0.983E-03
DAV: 121    -0.245580738090E+04    0.34800E-04   -0.35312E-05 12808   0.940E-03    0.825E-03
DAV: 122    -0.245580735266E+04    0.28239E-04   -0.38409E-05 12816   0.951E-03    0.424E-03
DAV: 123    -0.245580735861E+04   -0.59456E-05   -0.15704E-05 12704   0.675E-03    0.417E-03
DAV: 124    -0.245580735117E+04    0.74415E-05   -0.14001E-05 12696   0.595E-03    0.383E-03
DAV: 125    -0.245580733343E+04    0.17736E-04   -0.12893E-05 12928   0.542E-03    0.321E-03
DAV: 126    -0.245580732664E+04    0.67856E-05   -0.11182E-05 12456   0.534E-03    0.339E-03
DAV: 127    -0.245580733423E+04   -0.75822E-05   -0.97842E-06 12160   0.514E-03    0.356E-03
DAV: 128    -0.245580733597E+04   -0.17441E-05   -0.10201E-05 12120   0.521E-03    0.349E-03
DAV: 129    -0.245580732859E+04    0.73773E-05   -0.53497E-06 11976   0.358E-03    0.352E-03
DAV: 130    -0.245580732954E+04   -0.94145E-06   -0.44040E-06 11760   0.323E-03    0.343E-03
DAV: 131    -0.245580732857E+04    0.96970E-06   -0.30751E-06 11600   0.265E-03    0.352E-03
DAV: 132    -0.245580744022E+04   -0.11166E-03   -0.67124E-04 12920   0.474E-02    0.725E-03
DAV: 133    -0.245580747327E+04   -0.33048E-04   -0.37340E-04 12768   0.369E-02    0.639E-03
DAV: 134    -0.245580745014E+04    0.23136E-04   -0.22993E-04 12768   0.233E-02    0.521E-03
DAV: 135    -0.245580746585E+04   -0.15714E-04   -0.28337E-04 12768   0.255E-02    0.594E-03
DAV: 136    -0.245580745402E+04    0.11827E-04   -0.17057E-04 12768   0.205E-02    0.559E-03
DAV: 137    -0.245580746030E+04   -0.62742E-05   -0.18037E-04 12768   0.209E-02    0.732E-03
DAV: 138    -0.245580744712E+04    0.13181E-04   -0.10962E-04 12768   0.172E-02    0.908E-03
DAV: 139    -0.245580744062E+04    0.64992E-05   -0.57074E-05 12768   0.118E-02    0.111E-02
DAV: 140    -0.245580742442E+04    0.16194E-04   -0.45733E-05 12768   0.112E-02    0.112E-02
DAV: 141    -0.245580739222E+04    0.32202E-04   -0.70299E-05 12768   0.126E-02    0.134E-02
DAV: 142    -0.245580737191E+04    0.20315E-04   -0.48354E-05 12784   0.116E-02    0.136E-02
DAV: 143    -0.245580735233E+04    0.19576E-04   -0.12604E-05 12720   0.589E-03    0.132E-02
DAV: 144    -0.245580735712E+04   -0.47874E-05   -0.49529E-06 12064   0.366E-03    0.139E-02
DAV: 145    -0.245580734969E+04    0.74297E-05   -0.24739E-06 11968   0.267E-03    0.138E-02
DAV: 146    -0.245580734781E+04    0.18738E-05   -0.21910E-06 11992   0.243E-03    0.142E-02
DAV: 147    -0.245580733717E+04    0.10642E-04   -0.33963E-06 11960   0.299E-03    0.141E-02
DAV: 148    -0.245580733814E+04   -0.96460E-06   -0.14103E-06 11936   0.206E-03    0.145E-02
DAV: 149    -0.245580733921E+04   -0.10770E-05   -0.12352E-06 11880   0.206E-03    0.148E-02
DAV: 150    -0.245580733779E+04    0.14258E-05   -0.44275E-07 11544   0.130E-03    0.150E-02
DAV: 151    -0.245580733694E+04    0.84475E-06   -0.31060E-07 11112   0.102E-03    0.150E-02
DAV: 152    -0.245580738610E+04   -0.49154E-04   -0.77835E-05 12768   0.129E-02    0.128E-02
DAV: 153    -0.245580737030E+04    0.15793E-04   -0.60306E-05 12768   0.131E-02    0.137E-02
DAV: 154    -0.245580737491E+04   -0.46106E-05   -0.26458E-05 12768   0.855E-03    0.167E-02
DAV: 155    -0.245580736088E+04    0.14032E-04   -0.74763E-06 12408   0.471E-03    0.174E-02
DAV: 156    -0.245580735394E+04    0.69476E-05   -0.59950E-06 12040   0.405E-03    0.174E-02
DAV: 157    -0.245580734242E+04    0.11513E-04   -0.71780E-06 12128   0.476E-03    0.172E-02
DAV: 158    -0.245580733794E+04    0.44803E-05   -0.36847E-06 11944   0.347E-03    0.170E-02
DAV: 159    -0.245580734234E+04   -0.43967E-05   -0.24589E-06 11784   0.278E-03    0.173E-02
DAV: 160    -0.245580734239E+04   -0.50197E-07   -0.19627E-06 11784   0.256E-03    0.174E-02
DAV: 161    -0.245580734378E+04   -0.13928E-05   -0.16065E-06 11928   0.244E-03    0.172E-02
DAV: 162    -0.245580736600E+04   -0.22218E-04   -0.98328E-06 12344   0.525E-03    0.165E-02
DAV: 163    -0.245580736186E+04    0.41349E-05   -0.40390E-06 11944   0.360E-03    0.166E-02
DAV: 164    -0.245580736591E+04   -0.40504E-05   -0.24866E-06 11936   0.254E-03    0.175E-02
DAV: 165    -0.245580735928E+04    0.66350E-05   -0.11803E-06 11896   0.204E-03    0.175E-02
DAV: 166    -0.245580735537E+04    0.39144E-05   -0.30613E-06 12072   0.307E-03    0.162E-02
DAV: 167    -0.245580735335E+04    0.20180E-05   -0.35530E-06 12136   0.342E-03    0.147E-02
DAV: 168    -0.245580735857E+04   -0.52229E-05   -0.13059E-05 12624   0.576E-03    0.121E-02
DAV: 169    -0.245580737042E+04   -0.11852E-04   -0.78204E-06 12592   0.517E-03    0.117E-02
DAV: 170    -0.245580737400E+04   -0.35811E-05   -0.56086E-06 12216   0.399E-03    0.110E-02
DAV: 171    -0.245580737963E+04   -0.56225E-05   -0.38072E-06 11976   0.342E-03    0.109E-02
DAV: 172    -0.245580739487E+04   -0.15240E-04   -0.25982E-05 12640   0.814E-03    0.927E-03
DAV: 173    -0.245580740475E+04   -0.98891E-05   -0.12041E-05 12528   0.555E-03    0.766E-03
DAV: 174    -0.245580740861E+04   -0.38549E-05   -0.73311E-06 12120   0.452E-03    0.802E-03
DAV: 175    -0.245580740978E+04   -0.11734E-05   -0.40060E-06 11912   0.326E-03    0.860E-03
DAV: 176    -0.245580740527E+04    0.45109E-05   -0.40743E-06 11952   0.345E-03    0.808E-03
DAV: 177    -0.245580744536E+04   -0.40088E-04   -0.33594E-04 12896   0.288E-02    0.510E-03
DAV: 178    -0.245580744924E+04   -0.38821E-05   -0.33754E-04 12768   0.286E-02    0.760E-03
DAV: 179    -0.245580744341E+04    0.58305E-05   -0.18736E-04 12768   0.222E-02    0.434E-03
DAV: 180    -0.245580743913E+04    0.42830E-05   -0.17867E-04 12768   0.240E-02    0.520E-03
DAV: 181    -0.245580743447E+04    0.46554E-05   -0.12541E-04 12768   0.182E-02    0.490E-03
DAV: 182    -0.245580743218E+04    0.22887E-05   -0.99501E-05 12768   0.159E-02    0.474E-03
DAV: 183    -0.245580743545E+04   -0.32684E-05   -0.92619E-05 12768   0.149E-02    0.472E-03
DAV: 184    -0.245580743308E+04    0.23677E-05   -0.91809E-05 12768   0.148E-02    0.472E-03
DAV: 185    -0.245580743570E+04   -0.26167E-05   -0.86586E-05 12768   0.146E-02    0.484E-03
DAV: 186    -0.245580743521E+04    0.48681E-06   -0.10626E-04 12768   0.159E-02    0.501E-03
DAV: 187    -0.245580743847E+04   -0.32540E-05   -0.12061E-04 12768   0.184E-02    0.528E-03
DAV: 188    -0.245580742952E+04    0.89530E-05   -0.87439E-05 12768   0.151E-02    0.562E-03
DAV: 189    -0.245580743432E+04   -0.48075E-05   -0.67401E-05 12768   0.127E-02    0.573E-03
DAV: 190    -0.245580742852E+04    0.58041E-05   -0.54830E-05 12768   0.120E-02    0.571E-03
DAV: 191    -0.245580743130E+04   -0.27763E-05   -0.63066E-05 12768   0.126E-02    0.575E-03
DAV: 192    -0.245580745162E+04   -0.20322E-04   -0.29754E-04 12936   0.278E-02    0.880E-03
DAV: 193    -0.245580746149E+04   -0.98746E-05   -0.29149E-04 12768   0.291E-02    0.124E-02
DAV: 194    -0.245580744146E+04    0.20030E-04   -0.12647E-04 12768   0.182E-02    0.963E-03
DAV: 195    -0.245580742761E+04    0.13857E-04   -0.10390E-04 12768   0.158E-02    0.874E-03
DAV: 196    -0.245580745099E+04   -0.23390E-04   -0.12373E-04 12768   0.171E-02    0.955E-03
DAV: 197    -0.245580745022E+04    0.77145E-06   -0.89414E-05 12768   0.141E-02    0.941E-03
DAV: 198    -0.245580744658E+04    0.36390E-05   -0.83504E-05 12768   0.133E-02    0.105E-02
DAV: 199    -0.245580743045E+04    0.16133E-04   -0.95676E-05 12768   0.153E-02    0.133E-02
DAV: 200    -0.245580739699E+04    0.33465E-04   -0.48370E-05 12776   0.109E-02
  14 F= -.24558074E+04 E0= -.24557765E+04  d E =-.169514E-02
 curvature:  -6.90 expect dE=-0.176E-02 dE for cont linesearch -0.152E-06
 trial: gam= 0.55490 g(F)=  0.255E-03 g(S)=  0.000E+00 ort = 0.368E-05 (trialstep = 0.370E+01)
 search vector abs. value=  0.447E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580696283E+04    0.46762E-03   -0.23724E-01 13304   0.126E+00    0.141E-01
DAV:   2    -0.245580813462E+04   -0.11718E-02   -0.13311E-02 13744   0.278E-01    0.891E-02
DAV:   3    -0.245580802798E+04    0.10663E-03   -0.13479E-03 17848   0.910E-02    0.639E-02
DAV:   4    -0.245580815015E+04   -0.12217E-03   -0.83567E-04 15136   0.682E-02    0.559E-02
DAV:   5    -0.245580796875E+04    0.18140E-03   -0.56571E-04 14368   0.530E-02    0.272E-02
DAV:   6    -0.245580803160E+04   -0.62846E-04   -0.26878E-04 14000   0.417E-02    0.167E-02
DAV:   7    -0.245580802575E+04    0.58474E-05   -0.23280E-04 14992   0.306E-02    0.109E-02
DAV:   8    -0.245580803187E+04   -0.61219E-05   -0.25507E-04 13896   0.279E-02    0.793E-03
DAV:   9    -0.245580803568E+04   -0.38100E-05   -0.27275E-04 13280   0.262E-02    0.514E-03
DAV:  10    -0.245580804232E+04   -0.66380E-05   -0.30473E-04 13464   0.267E-02    0.437E-03
DAV:  11    -0.245580804455E+04   -0.22344E-05   -0.31748E-04 13248   0.268E-02    0.222E-03
DAV:  12    -0.245580805212E+04   -0.75706E-05   -0.34384E-04 13240   0.274E-02    0.189E-03
DAV:  13    -0.245580805619E+04   -0.40631E-05   -0.35120E-04 12808   0.270E-02    0.179E-03
DAV:  14    -0.245580805978E+04   -0.35894E-05   -0.38822E-04 12808   0.293E-02    0.135E-03
DAV:  15    -0.245580805820E+04    0.15805E-05   -0.40409E-04 12768   0.298E-02    0.158E-03
DAV:  16    -0.245580806205E+04   -0.38584E-05   -0.41265E-04 12768   0.300E-02    0.143E-03
DAV:  17    -0.245580806360E+04   -0.15444E-05   -0.38662E-04 12768   0.286E-02    0.162E-03
DAV:  18    -0.245580806432E+04   -0.72594E-06   -0.38996E-04 12768   0.288E-02    0.136E-03
DAV:  19    -0.245580806318E+04    0.11428E-05   -0.36325E-04 12768   0.273E-02    0.146E-03
DAV:  20    -0.245580806378E+04   -0.60014E-06   -0.34940E-04 12768   0.278E-02    0.158E-03
DAV:  21    -0.245580806069E+04    0.30912E-05   -0.29960E-04 12768   0.270E-02    0.140E-03
DAV:  22    -0.245580806125E+04   -0.55768E-06   -0.26762E-04 12768   0.248E-02    0.136E-03
DAV:  23    -0.245580806655E+04   -0.53018E-05   -0.26302E-04 12768   0.260E-02    0.166E-03
DAV:  24    -0.245580805887E+04    0.76766E-05   -0.19706E-04 12800   0.221E-02    0.185E-03
DAV:  25    -0.245580805015E+04    0.87240E-05   -0.30124E-04 12768   0.286E-02    0.152E-03
DAV:  26    -0.245580805555E+04   -0.53980E-05   -0.34547E-04 12800   0.283E-02    0.181E-03
DAV:  27    -0.245580804996E+04    0.55895E-05   -0.50434E-04 12768   0.371E-02    0.249E-03
DAV:  28    -0.245580803764E+04    0.12319E-04   -0.12568E-04 12816   0.181E-02    0.334E-03
DAV:  29    -0.245580804651E+04   -0.88732E-05   -0.12040E-04 12784   0.200E-02    0.366E-03
DAV:  30    -0.245580805190E+04   -0.53879E-05   -0.85505E-05 12800   0.159E-02    0.280E-03
DAV:  31    -0.245580804387E+04    0.80322E-05   -0.68875E-05 12792   0.135E-02    0.337E-03
DAV:  32    -0.245580805517E+04   -0.11303E-04   -0.63016E-05 12800   0.129E-02    0.294E-03
DAV:  33    -0.245580803697E+04    0.18200E-04   -0.75877E-05 12784   0.147E-02    0.290E-03
DAV:  34    -0.245580803387E+04    0.30992E-05   -0.11044E-04 12768   0.176E-02    0.248E-03
DAV:  35    -0.245580801136E+04    0.22508E-04   -0.18614E-04 12768   0.224E-02    0.327E-03
DAV:  36    -0.245580803292E+04   -0.21551E-04   -0.84425E-05 13280   0.159E-02    0.425E-03
DAV:  37    -0.245580803987E+04   -0.69595E-05   -0.82474E-05 13496   0.152E-02    0.686E-03
DAV:  38    -0.245580804475E+04   -0.48765E-05   -0.59324E-05 13496   0.130E-02    0.662E-03
DAV:  39    -0.245580802359E+04    0.21157E-04   -0.53880E-05 12984   0.130E-02    0.541E-03
DAV:  40    -0.245580801576E+04    0.78305E-05   -0.58545E-05 12808   0.125E-02    0.356E-03
DAV:  41    -0.245580800592E+04    0.98389E-05   -0.10327E-04 12768   0.166E-02    0.263E-03
DAV:  42    -0.245580803212E+04   -0.26195E-04   -0.13613E-04 12768   0.181E-02    0.166E-03
DAV:  43    -0.245580805158E+04   -0.19456E-04   -0.16817E-04 12768   0.198E-02    0.196E-03
DAV:  44    -0.245580806432E+04   -0.12749E-04   -0.20864E-04 12768   0.230E-02    0.370E-03
DAV:  45    -0.245580806896E+04   -0.46398E-05   -0.26062E-04 12904   0.263E-02    0.339E-03
DAV:  46    -0.245580809200E+04   -0.23031E-04   -0.20409E-04 12768   0.223E-02    0.544E-03
DAV:  47    -0.245580808064E+04    0.11359E-04   -0.17865E-04 12784   0.201E-02    0.535E-03
DAV:  48    -0.245580809963E+04   -0.18997E-04   -0.29922E-04 12768   0.270E-02    0.573E-03
DAV:  49    -0.245580808150E+04    0.18133E-04   -0.14307E-04 12768   0.184E-02    0.575E-03
DAV:  50    -0.245580807886E+04    0.26417E-05   -0.14906E-04 12808   0.198E-02    0.536E-03
DAV:  51    -0.245580807574E+04    0.31230E-05   -0.83716E-05 12800   0.145E-02    0.614E-03
DAV:  52    -0.245580808880E+04   -0.13060E-04   -0.11918E-04 12776   0.175E-02    0.790E-03
DAV:  53    -0.245580810774E+04   -0.18942E-04   -0.10292E-04 12776   0.159E-02    0.736E-03
DAV:  54    -0.245580808101E+04    0.26724E-04   -0.15890E-04 12808   0.202E-02    0.688E-03
DAV:  55    -0.245580807637E+04    0.46485E-05   -0.12488E-04 12856   0.188E-02    0.460E-03
DAV:  56    -0.245580805718E+04    0.19181E-04   -0.21386E-04 12824   0.245E-02    0.344E-03
DAV:  57    -0.245580805613E+04    0.10513E-05   -0.20399E-04 12848   0.240E-02    0.103E-03
DAV:  58    -0.245580805499E+04    0.11387E-05   -0.18931E-04 12800   0.236E-02    0.165E-03
DAV:  59    -0.245580806424E+04   -0.92479E-05   -0.28520E-04 12784   0.277E-02    0.743E-04
DAV:  60    -0.245580805819E+04    0.60475E-05   -0.33030E-04 12776   0.267E-02    0.128E-03
DAV:  61    -0.245580806914E+04   -0.10942E-04   -0.39425E-04 12800   0.291E-02    0.702E-04
DAV:  62    -0.245580806021E+04    0.89265E-05   -0.43767E-04 12768   0.313E-02    0.765E-04
DAV:  63    -0.245580807163E+04   -0.11423E-04   -0.41882E-04 12792   0.299E-02    0.700E-04
DAV:  64    -0.245580806504E+04    0.65961E-05   -0.39478E-04 12824   0.297E-02    0.766E-04
DAV:  65    -0.245580806591E+04   -0.87232E-06   -0.34464E-04 12808   0.278E-02    0.562E-04
DAV:  66    -0.245580806213E+04    0.37771E-05   -0.32582E-04 12800   0.264E-02    0.128E-03
DAV:  67    -0.245580806148E+04    0.65385E-06   -0.30120E-04 12784   0.264E-02    0.183E-03
DAV:  68    -0.245580806394E+04   -0.24613E-05   -0.31464E-04 12784   0.268E-02    0.154E-03
DAV:  69    -0.245580806878E+04   -0.48420E-05   -0.37865E-04 12768   0.297E-02    0.184E-03
DAV:  70    -0.245580806768E+04    0.11010E-05   -0.39332E-04 12768   0.297E-02    0.212E-03
DAV:  71    -0.245580806941E+04   -0.17275E-05   -0.39260E-04 12768   0.298E-02    0.198E-03
DAV:  72    -0.245580806755E+04    0.18555E-05   -0.38054E-04 12768   0.293E-02    0.121E-03
DAV:  73    -0.245580806591E+04    0.16476E-05   -0.37254E-04 12768   0.296E-02    0.154E-03
DAV:  74    -0.245580806790E+04   -0.19934E-05   -0.35480E-04 12768   0.281E-02    0.944E-04
DAV:  75    -0.245580806513E+04    0.27644E-05   -0.35683E-04 12768   0.283E-02    0.143E-03
DAV:  76    -0.245580806928E+04   -0.41493E-05   -0.35640E-04 12768   0.278E-02    0.972E-04
DAV:  77    -0.245580806507E+04    0.42102E-05   -0.36740E-04 12768   0.284E-02    0.137E-03
DAV:  78    -0.245580807012E+04   -0.50449E-05   -0.36395E-04 12768   0.280E-02    0.999E-04
DAV:  79    -0.245580806516E+04    0.49593E-05   -0.37225E-04 12768   0.286E-02    0.122E-03
DAV:  80    -0.245580807087E+04   -0.57157E-05   -0.36592E-04 12768   0.283E-02    0.992E-04
DAV:  81    -0.245580806493E+04    0.59427E-05   -0.36808E-04 12768   0.286E-02    0.940E-04
DAV:  82    -0.245580807006E+04   -0.51324E-05   -0.36088E-04 12768   0.282E-02    0.771E-04
DAV:  83    -0.245580806503E+04    0.50360E-05   -0.35874E-04 12768   0.285E-02    0.677E-04
DAV:  84    -0.245580806897E+04   -0.39462E-05   -0.35302E-04 12768   0.281E-02    0.586E-04
DAV:  85    -0.245580806545E+04    0.35234E-05   -0.34991E-04 12768   0.282E-02    0.441E-04
DAV:  86    -0.245580806816E+04   -0.27135E-05   -0.34779E-04 12768   0.281E-02    0.577E-04
DAV:  87    -0.245580806600E+04    0.21631E-05   -0.34651E-04 12768   0.282E-02    0.372E-04
DAV:  88    -0.245580806744E+04   -0.14342E-05   -0.34756E-04 12768   0.282E-02    0.568E-04
DAV:  89    -0.245580806705E+04    0.38341E-06   -0.35065E-04 12768   0.284E-02    0.306E-04
DAV:  90    -0.245580806718E+04   -0.12902E-06   -0.35679E-04 12768   0.286E-02    0.626E-04
DAV:  91    -0.245580806808E+04   -0.89605E-06   -0.36137E-04 12768   0.289E-02    0.277E-04
DAV:  92    -0.245580806711E+04    0.96609E-06   -0.36870E-04 12768   0.290E-02    0.636E-04
DAV:  93    -0.245580806872E+04   -0.16137E-05   -0.37178E-04 12768   0.291E-02    0.218E-04
DAV:  94    -0.245580806724E+04    0.14869E-05   -0.37660E-04 12768   0.291E-02    0.581E-04
DAV:  95    -0.245580806914E+04   -0.19050E-05   -0.37856E-04 12768   0.292E-02    0.253E-04
DAV:  96    -0.245580806742E+04    0.17230E-05   -0.38124E-04 12768   0.291E-02    0.545E-04
DAV:  97    -0.245580806924E+04   -0.18155E-05   -0.38199E-04 12768   0.291E-02    0.271E-04
DAV:  98    -0.245580806775E+04    0.14869E-05   -0.38437E-04 12768   0.290E-02    0.477E-04
DAV:  99    -0.245580806899E+04   -0.12437E-05   -0.38315E-04 12768   0.290E-02    0.256E-04
DAV: 100    -0.245580806800E+04    0.98983E-06   -0.38332E-04 12768   0.289E-02    0.400E-04
DAV: 101    -0.245580806864E+04   -0.63326E-06   -0.38124E-04 12768   0.288E-02    0.257E-04
DAV: 102    -0.245580806808E+04    0.55671E-06   -0.37916E-04 12768   0.287E-02    0.359E-04
DAV: 103    -0.245580806818E+04   -0.10123E-06   -0.37611E-04 12768   0.286E-02    0.248E-04
DAV: 104    -0.245580806814E+04    0.41990E-07   -0.37431E-04 12768   0.285E-02    0.315E-04
DAV: 105    -0.245580806784E+04    0.30060E-06   -0.37226E-04 12768   0.284E-02    0.246E-04
DAV: 106    -0.245580806822E+04   -0.38190E-06   -0.37221E-04 12768   0.283E-02    0.313E-04
DAV: 107    -0.245580806760E+04    0.61657E-06   -0.37048E-04 12768   0.283E-02    0.225E-04
DAV: 108    -0.245580806825E+04   -0.64370E-06   -0.37009E-04 12768   0.282E-02    0.278E-04
DAV: 109    -0.245580806747E+04    0.77979E-06   -0.36840E-04 12768   0.283E-02    0.236E-04
DAV: 110    -0.245580806821E+04   -0.74672E-06   -0.36830E-04 12768   0.282E-02    0.277E-04
DAV: 111    -0.245580806735E+04    0.86208E-06   -0.36644E-04 12768   0.282E-02    0.245E-04
DAV: 112    -0.245580806821E+04   -0.85891E-06   -0.36608E-04 12768   0.281E-02    0.250E-04
DAV: 113    -0.245580806731E+04    0.90401E-06   -0.36364E-04 12768   0.281E-02    0.242E-04
DAV: 114    -0.245580806876E+04   -0.14560E-05   -0.37005E-04 12768   0.282E-02    0.223E-04
DAV: 115    -0.245580806746E+04    0.13061E-05   -0.36924E-04 12768   0.284E-02    0.251E-04
DAV: 116    -0.245580806927E+04   -0.18090E-05   -0.37493E-04 12768   0.284E-02    0.253E-04
DAV: 117    -0.245580806761E+04    0.16575E-05   -0.37499E-04 12768   0.286E-02    0.280E-04
DAV: 118    -0.245580806971E+04   -0.20995E-05   -0.37892E-04 12768   0.285E-02    0.216E-04
DAV: 119    -0.245580806763E+04    0.20773E-05   -0.37899E-04 12768   0.287E-02    0.248E-04
DAV: 120    -0.245580807007E+04   -0.24425E-05   -0.38135E-04 12768   0.286E-02    0.201E-04
DAV: 121    -0.245580806770E+04    0.23772E-05   -0.38249E-04 12768   0.288E-02    0.262E-04
DAV: 122    -0.245580807025E+04   -0.25533E-05   -0.38328E-04 12768   0.286E-02    0.178E-04
DAV: 123    -0.245580806745E+04    0.28012E-05   -0.38229E-04 12768   0.288E-02    0.212E-04
DAV: 124    -0.245580807009E+04   -0.26409E-05   -0.38060E-04 12768   0.285E-02    0.184E-04
DAV: 125    -0.245580806734E+04    0.27532E-05   -0.38178E-04 12768   0.288E-02    0.250E-04
DAV: 126    -0.245580806995E+04   -0.26187E-05   -0.37927E-04 12768   0.284E-02    0.171E-04
DAV: 127    -0.245580806724E+04    0.27163E-05   -0.38042E-04 12768   0.287E-02    0.227E-04
DAV: 128    -0.245580807003E+04   -0.27893E-05   -0.37874E-04 12768   0.284E-02    0.129E-04
DAV: 129    -0.245580806748E+04    0.25488E-05   -0.37898E-04 12768   0.287E-02    0.181E-04
DAV: 130    -0.245580806998E+04   -0.25031E-05   -0.37856E-04 12768   0.284E-02    0.127E-04
DAV: 131    -0.245580806761E+04    0.23702E-05   -0.37868E-04 12768   0.287E-02    0.181E-04
DAV: 132    -0.245580806965E+04   -0.20356E-05   -0.37602E-04 12768   0.284E-02    0.122E-04
DAV: 133    -0.245580806761E+04    0.20390E-05   -0.37426E-04 12768   0.286E-02    0.160E-04
DAV: 134    -0.245580806951E+04   -0.19018E-05   -0.37444E-04 12768   0.284E-02    0.115E-04
DAV: 135    -0.245580806772E+04    0.17927E-05   -0.37291E-04 12768   0.285E-02    0.144E-04
DAV: 136    -0.245580806946E+04   -0.17420E-05   -0.37430E-04 12768   0.284E-02    0.113E-04
DAV: 137    -0.245580806755E+04    0.19126E-05   -0.37145E-04 12768   0.285E-02    0.128E-04
DAV: 138    -0.245580806934E+04   -0.17983E-05   -0.37027E-04 12768   0.283E-02    0.127E-04
DAV: 139    -0.245580806767E+04    0.16764E-05   -0.36794E-04 12768   0.284E-02    0.135E-04
DAV: 140    -0.245580806903E+04   -0.13636E-05   -0.36606E-04 12768   0.282E-02    0.181E-04
DAV: 141    -0.245580806780E+04    0.12288E-05   -0.36228E-04 12768   0.282E-02    0.201E-04
DAV: 142    -0.245580806816E+04   -0.36207E-06   -0.35463E-04 12768   0.278E-02    0.263E-04
DAV: 143    -0.245580806758E+04    0.58082E-06   -0.34678E-04 12768   0.277E-02    0.293E-04
DAV: 144    -0.245580806784E+04   -0.25164E-06   -0.34799E-04 12768   0.276E-02    0.285E-04
DAV: 145    -0.245580806765E+04    0.18760E-06   -0.34356E-04 12768   0.276E-02    0.269E-04
DAV: 146    -0.245580806763E+04    0.21078E-07   -0.34637E-04 12768   0.275E-02    0.307E-04
DAV: 147    -0.245580806776E+04   -0.13730E-06   -0.34239E-04 12768   0.275E-02    0.286E-04
DAV: 148    -0.245580806722E+04    0.54381E-06   -0.34422E-04 12768   0.275E-02    0.291E-04
DAV: 149    -0.245580806781E+04   -0.58517E-06   -0.33946E-04 12768   0.274E-02    0.289E-04
DAV: 150    -0.245580806693E+04    0.87842E-06   -0.34233E-04 12768   0.274E-02    0.270E-04
DAV: 151    -0.245580806782E+04   -0.89617E-06   -0.33754E-04 12768   0.273E-02    0.255E-04
DAV: 152    -0.245580806598E+04    0.18399E-05   -0.33486E-04 12768   0.272E-02    0.177E-04
DAV: 153    -0.245580806774E+04   -0.17607E-05   -0.32818E-04 12768   0.269E-02    0.272E-04
DAV: 154    -0.245580806577E+04    0.19761E-05   -0.33252E-04 12768   0.270E-02    0.219E-04
DAV: 155    -0.245580806781E+04   -0.20460E-05   -0.32645E-04 12768   0.268E-02    0.284E-04
DAV: 156    -0.245580806562E+04    0.21948E-05   -0.33193E-04 12768   0.270E-02    0.200E-04
DAV: 157    -0.245580806792E+04   -0.22965E-05   -0.32777E-04 12768   0.268E-02    0.224E-04
DAV: 158    -0.245580806548E+04    0.24359E-05   -0.33492E-04 12768   0.271E-02    0.138E-04
DAV: 159    -0.245580806782E+04   -0.23423E-05   -0.32773E-04 12768   0.267E-02    0.268E-04
DAV: 160    -0.245580806555E+04    0.22749E-05   -0.33491E-04 12768   0.270E-02    0.192E-04
DAV: 161    -0.245580806773E+04   -0.21853E-05   -0.32763E-04 12768   0.266E-02    0.236E-04
DAV: 162    -0.245580806582E+04    0.19119E-05   -0.33859E-04 12768   0.272E-02    0.163E-04
DAV: 163    -0.245580806777E+04   -0.19474E-05   -0.33323E-04 12768   0.268E-02    0.182E-04
DAV: 164    -0.245580806574E+04    0.20301E-05   -0.33796E-04 12768   0.271E-02    0.191E-04
DAV: 165    -0.245580806764E+04   -0.19007E-05   -0.33076E-04 12768   0.267E-02    0.171E-04
DAV: 166    -0.245580806563E+04    0.20116E-05   -0.33529E-04 12768   0.270E-02    0.183E-04
DAV: 167    -0.245580806709E+04   -0.14673E-05   -0.32511E-04 12768   0.265E-02    0.147E-04
DAV: 168    -0.245580806557E+04    0.15263E-05   -0.32891E-04 12768   0.267E-02    0.237E-04
DAV: 169    -0.245580806716E+04   -0.15913E-05   -0.32270E-04 12768   0.263E-02    0.184E-04
DAV: 170    -0.245580806549E+04    0.16709E-05   -0.32770E-04 12768   0.267E-02    0.199E-04
DAV: 171    -0.245580806720E+04   -0.17127E-05   -0.32282E-04 12768   0.263E-02    0.153E-04
DAV: 172    -0.245580806525E+04    0.19516E-05   -0.32613E-04 12768   0.266E-02    0.193E-04
DAV: 173    -0.245580806716E+04   -0.19140E-05   -0.31987E-04 12768   0.262E-02    0.150E-04
DAV: 174    -0.245580806511E+04    0.20581E-05   -0.32450E-04 12768   0.265E-02    0.181E-04
DAV: 175    -0.245580806726E+04   -0.21537E-05   -0.31893E-04 12768   0.261E-02    0.153E-04
DAV: 176    -0.245580806499E+04    0.22653E-05   -0.32411E-04 12768   0.265E-02    0.163E-04
DAV: 177    -0.245580806723E+04   -0.22339E-05   -0.31769E-04 12768   0.260E-02    0.148E-04
DAV: 178    -0.245580806491E+04    0.23207E-05   -0.32372E-04 12768   0.264E-02    0.166E-04
DAV: 179    -0.245580806731E+04   -0.24059E-05   -0.31776E-04 12768   0.260E-02    0.155E-04
DAV: 180    -0.245580806486E+04    0.24553E-05   -0.32382E-04 12768   0.264E-02    0.151E-04
DAV: 181    -0.245580806732E+04   -0.24586E-05   -0.31720E-04 12768   0.259E-02    0.152E-04
DAV: 182    -0.245580806480E+04    0.25139E-05   -0.32366E-04 12768   0.264E-02    0.145E-04
DAV: 183    -0.245580806728E+04   -0.24801E-05   -0.31647E-04 12768   0.259E-02    0.158E-04
DAV: 184    -0.245580806479E+04    0.24895E-05   -0.32354E-04 12768   0.264E-02    0.139E-04
DAV: 185    -0.245580806726E+04   -0.24660E-05   -0.31586E-04 12768   0.259E-02    0.151E-04
DAV: 186    -0.245580806478E+04    0.24759E-05   -0.32308E-04 12768   0.264E-02    0.137E-04
DAV: 187    -0.245580806714E+04   -0.23593E-05   -0.31459E-04 12768   0.258E-02    0.149E-04
DAV: 188    -0.245580806476E+04    0.23870E-05   -0.32161E-04 12768   0.263E-02    0.145E-04
DAV: 189    -0.245580806699E+04   -0.22322E-05   -0.31256E-04 12768   0.257E-02    0.149E-04
DAV: 190    -0.245580806472E+04    0.22688E-05   -0.31952E-04 12768   0.262E-02    0.148E-04
DAV: 191    -0.245580806684E+04   -0.21222E-05   -0.31020E-04 12768   0.256E-02    0.148E-04
DAV: 192    -0.245580806475E+04    0.20952E-05   -0.31765E-04 12768   0.262E-02    0.169E-04
DAV: 193    -0.245580806664E+04   -0.18978E-05   -0.30824E-04 12768   0.255E-02    0.149E-04
DAV: 194    -0.245580806470E+04    0.19426E-05   -0.31486E-04 12768   0.260E-02    0.168E-04
DAV: 195    -0.245580806651E+04   -0.18054E-05   -0.30606E-04 12768   0.254E-02    0.152E-04
DAV: 196    -0.245580806466E+04    0.18432E-05   -0.31245E-04 12768   0.259E-02    0.161E-04
DAV: 197    -0.245580806653E+04   -0.18627E-05   -0.30616E-04 12768   0.253E-02    0.185E-04
DAV: 198    -0.245580806492E+04    0.16039E-05   -0.31544E-04 12768   0.259E-02    0.143E-04
DAV: 199    -0.245580806659E+04   -0.16729E-05   -0.30958E-04 12768   0.254E-02    0.180E-04
DAV: 200    -0.245580806507E+04    0.15260E-05   -0.31767E-04 12768   0.259E-02
  15 F= -.24558081E+04 E0= -.24557772E+04  d E =-.668082E-03
 trial-energy change:   -0.000668  1 .order   -0.000654   -0.000952   -0.000356
 step:   5.5295(harm=  5.9139)  dis= 0.00489  next Energy= -2455.808155 (dE=-0.758E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580790954E+04    0.15705E-03   -0.57976E-02 13184   0.626E-01    0.711E-02
DAV:   2    -0.245580818898E+04   -0.27944E-03   -0.35624E-03 13384   0.144E-01    0.441E-02
DAV:   3    -0.245580816189E+04    0.27086E-04   -0.77615E-04 16120   0.638E-02    0.321E-02
DAV:   4    -0.245580818317E+04   -0.21273E-04   -0.49265E-04 13904   0.465E-02    0.267E-02
DAV:   5    -0.245580813121E+04    0.51956E-04   -0.38393E-04 13424   0.387E-02    0.140E-02
DAV:   6    -0.245580816680E+04   -0.35588E-04   -0.30927E-04 13744   0.332E-02    0.803E-03
DAV:   7    -0.245580815946E+04    0.73390E-05   -0.32318E-04 13816   0.304E-02    0.528E-03
DAV:   8    -0.245580815595E+04    0.35094E-05   -0.31387E-04 13448   0.270E-02    0.426E-03
DAV:   9    -0.245580815554E+04    0.40943E-06   -0.32411E-04 13088   0.267E-02    0.258E-03
DAV:  10    -0.245580815622E+04   -0.67744E-06   -0.34434E-04 13408   0.271E-02    0.200E-03
DAV:  11    -0.245580815552E+04    0.69283E-06   -0.36342E-04 13192   0.278E-02    0.102E-03
DAV:  12    -0.245580815528E+04    0.24955E-06   -0.36828E-04 12944   0.276E-02    0.809E-04
DAV:  13    -0.245580815648E+04   -0.12077E-05   -0.37625E-04 12768   0.278E-02    0.768E-04
DAV:  14    -0.245580815593E+04    0.55698E-06   -0.38081E-04 12768   0.281E-02    0.497E-04
DAV:  15    -0.245580815860E+04   -0.26774E-05   -0.39304E-04 12768   0.286E-02    0.611E-04
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DAV: 173    -0.245580815767E+04   -0.10172E-05   -0.39335E-04 12768   0.292E-02    0.184E-04
DAV: 174    -0.245580815638E+04    0.12892E-05   -0.38669E-04 12768   0.289E-02    0.410E-04
DAV: 175    -0.245580815745E+04   -0.10722E-05   -0.38755E-04 12768   0.290E-02    0.147E-04
DAV: 176    -0.245580815609E+04    0.13602E-05   -0.38092E-04 12768   0.287E-02    0.397E-04
DAV: 177    -0.245580815716E+04   -0.10715E-05   -0.38063E-04 12768   0.287E-02    0.121E-04
DAV: 178    -0.245580815576E+04    0.14060E-05   -0.37336E-04 12768   0.284E-02    0.404E-04
DAV: 179    -0.245580815689E+04   -0.11298E-05   -0.37312E-04 12768   0.285E-02    0.849E-05
DAV: 180    -0.245580815549E+04    0.13957E-05   -0.36651E-04 12768   0.282E-02    0.394E-04
DAV: 181    -0.245580815668E+04   -0.11839E-05   -0.36727E-04 12768   0.283E-02    0.841E-05
DAV: 182    -0.245580815533E+04    0.13481E-05   -0.36238E-04 12768   0.281E-02    0.370E-04
DAV: 183    -0.245580815651E+04   -0.11816E-05   -0.36394E-04 12768   0.282E-02    0.823E-05
DAV: 184    -0.245580815528E+04    0.12318E-05   -0.36058E-04 12768   0.281E-02    0.341E-04
DAV: 185    -0.245580815631E+04   -0.10311E-05   -0.36134E-04 12768   0.281E-02    0.842E-05
DAV: 186    -0.245580815525E+04    0.10618E-05   -0.35847E-04 12768   0.281E-02    0.344E-04
DAV: 187    -0.245580815614E+04   -0.89638E-06   -0.35882E-04 12768   0.281E-02    0.861E-05
DAV: 188    -0.245580815522E+04    0.92138E-06   -0.35644E-04 12768   0.280E-02    0.345E-04
DAV: 189    -0.245580815595E+04   -0.72992E-06   -0.35634E-04 12768   0.280E-02    0.857E-05
DAV: 190    -0.245580815518E+04    0.76901E-06   -0.35425E-04 12768   0.280E-02    0.343E-04
DAV: 191    -0.245580815577E+04   -0.58314E-06   -0.35367E-04 12768   0.280E-02    0.869E-05
DAV: 192    -0.245580815510E+04    0.66441E-06   -0.35135E-04 12768   0.279E-02    0.342E-04
DAV: 193    -0.245580815565E+04   -0.54544E-06   -0.35108E-04 12768   0.279E-02    0.860E-05
DAV: 194    -0.245580815502E+04    0.62431E-06   -0.34931E-04 12768   0.279E-02    0.338E-04
DAV: 195    -0.245580815558E+04   -0.56253E-06   -0.34956E-04 12768   0.279E-02    0.843E-05
DAV: 196    -0.245580815490E+04    0.68166E-06   -0.34784E-04 12768   0.279E-02    0.320E-04
DAV: 197    -0.245580815570E+04   -0.79913E-06   -0.34988E-04 12768   0.279E-02    0.783E-05
DAV: 198    -0.245580815482E+04    0.88021E-06   -0.34889E-04 12768   0.280E-02    0.259E-04
DAV: 199    -0.245580815562E+04   -0.79397E-06   -0.34888E-04 12768   0.279E-02    0.783E-05
DAV: 200    -0.245580815476E+04    0.85923E-06   -0.34800E-04 12768   0.280E-02
  16 F= -.24558082E+04 E0= -.24557773E+04  d E =-.757770E-03
 curvature:  -4.99 expect dE=-0.857E-03 dE for cont linesearch -0.452E-05
 trial: gam= 0.59470 g(F)=  0.172E-03 g(S)=  0.000E+00 ort = 0.201E-04 (trialstep = 0.407E+01)
 search vector abs. value=  0.354E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580797231E+04    0.18331E-03   -0.26512E-01 12976   0.124E+00    0.114E-01
DAV:   2    -0.245580865185E+04   -0.67954E-03   -0.12196E-02 13840   0.266E-01    0.765E-02
DAV:   3    -0.245580856098E+04    0.90872E-04   -0.13228E-03 17296   0.896E-02    0.585E-02
DAV:   4    -0.245580863469E+04   -0.73714E-04   -0.68827E-04 14672   0.603E-02    0.455E-02
DAV:   5    -0.245580848875E+04    0.14593E-03   -0.51295E-04 13888   0.510E-02    0.234E-02
DAV:   6    -0.245580851116E+04   -0.22411E-04   -0.36252E-04 14176   0.418E-02    0.142E-02
DAV:   7    -0.245580851718E+04   -0.60162E-05   -0.35112E-04 14128   0.347E-02    0.832E-03
DAV:   8    -0.245580849609E+04    0.21088E-04   -0.33991E-04 13416   0.312E-02    0.620E-03
DAV:   9    -0.245580849358E+04    0.25140E-05   -0.35164E-04 13224   0.307E-02    0.392E-03
DAV:  10    -0.245580849174E+04    0.18366E-05   -0.35900E-04 13200   0.299E-02    0.350E-03
DAV:  11    -0.245580848746E+04    0.42838E-05   -0.36709E-04 13128   0.296E-02    0.219E-03
DAV:  12    -0.245580848634E+04    0.11231E-05   -0.36449E-04 13192   0.296E-02    0.176E-03
DAV:  13    -0.245580848721E+04   -0.87338E-06   -0.36580E-04 13096   0.291E-02    0.135E-03
DAV:  14    -0.245580848662E+04    0.59095E-06   -0.36853E-04 13032   0.293E-02    0.121E-03
DAV:  15    -0.245580848837E+04   -0.17472E-05   -0.37165E-04 13016   0.292E-02    0.109E-03
DAV:  16    -0.245580848759E+04    0.77117E-06   -0.37250E-04 12784   0.292E-02    0.769E-04
DAV:  17    -0.245580848847E+04   -0.87205E-06   -0.37173E-04 12784   0.289E-02    0.509E-04
DAV:  18    -0.245580848844E+04    0.23203E-07   -0.37596E-04 12800   0.292E-02    0.704E-04
DAV:  19    -0.245580848980E+04   -0.13573E-05   -0.37470E-04 12784   0.289E-02    0.579E-04
DAV:  20    -0.245580849029E+04   -0.49173E-06   -0.37983E-04 12768   0.291E-02    0.698E-04
DAV:  21    -0.245580849095E+04   -0.65852E-06   -0.37169E-04 12768   0.287E-02    0.728E-04
DAV:  22    -0.245580849288E+04   -0.19322E-05   -0.37257E-04 12768   0.287E-02    0.102E-03
DAV:  23    -0.245580849240E+04    0.48136E-06   -0.36937E-04 12768   0.285E-02    0.904E-04
DAV:  24    -0.245580849292E+04   -0.52348E-06   -0.36591E-04 12768   0.284E-02    0.101E-03
DAV:  25    -0.245580849234E+04    0.58557E-06   -0.35258E-04 12768   0.280E-02    0.101E-03
DAV:  26    -0.245580849219E+04    0.14828E-06   -0.34340E-04 12768   0.276E-02    0.113E-03
DAV:  27    -0.245580849194E+04    0.25154E-06   -0.29790E-04 12768   0.261E-02    0.152E-03
DAV:  28    -0.245580849376E+04   -0.18250E-05   -0.27666E-04 12768   0.251E-02    0.159E-03
DAV:  29    -0.245580849089E+04    0.28754E-05   -0.18668E-04 12768   0.225E-02    0.242E-03
DAV:  30    -0.245580847011E+04    0.20774E-04   -0.81508E-05 12816   0.147E-02    0.270E-03
DAV:  31    -0.245580847457E+04   -0.44538E-05   -0.51499E-05 12784   0.116E-02    0.285E-03
DAV:  32    -0.245580846557E+04    0.89977E-05   -0.31748E-05 12848   0.905E-03    0.274E-03
DAV:  33    -0.245580848716E+04   -0.21585E-04   -0.11118E-04 12792   0.169E-02    0.406E-03
DAV:  34    -0.245580849345E+04   -0.62970E-05   -0.13976E-04 12784   0.184E-02    0.175E-03
DAV:  35    -0.245580848550E+04    0.79552E-05   -0.19809E-04 12768   0.225E-02    0.251E-03
DAV:  36    -0.245580849664E+04   -0.11143E-04   -0.19004E-04 12768   0.209E-02    0.261E-03
DAV:  37    -0.245580848849E+04    0.81541E-05   -0.18249E-04 12768   0.202E-02    0.204E-03
DAV:  38    -0.245580849755E+04   -0.90640E-05   -0.18801E-04 12768   0.203E-02    0.257E-03
DAV:  39    -0.245580848691E+04    0.10644E-04   -0.17933E-04 12768   0.202E-02    0.265E-03
DAV:  40    -0.245580849616E+04   -0.92537E-05   -0.18213E-04 12768   0.203E-02    0.283E-03
DAV:  41    -0.245580847389E+04    0.22268E-04   -0.13840E-04 12768   0.184E-02    0.298E-03
DAV:  42    -0.245580847692E+04   -0.30307E-05   -0.10316E-04 12768   0.159E-02    0.345E-03
DAV:  43    -0.245580846654E+04    0.10387E-04   -0.81921E-05 12768   0.150E-02    0.398E-03
DAV:  44    -0.245580845247E+04    0.14069E-04   -0.58994E-05 12888   0.124E-02    0.603E-03
DAV:  45    -0.245580844856E+04    0.39034E-05   -0.19388E-05 12944   0.772E-03    0.756E-03
DAV:  46    -0.245580845260E+04   -0.40409E-05   -0.15717E-05 12856   0.676E-03    0.759E-03
DAV:  47    -0.245580845207E+04    0.53659E-06   -0.11043E-05 12912   0.573E-03    0.830E-03
DAV:  48    -0.245580845732E+04   -0.52483E-05   -0.36321E-05 12928   0.106E-02    0.101E-02
DAV:  49    -0.245580844836E+04    0.89582E-05   -0.51474E-05 12800   0.132E-02    0.102E-02
DAV:  50    -0.245580846169E+04   -0.13334E-04   -0.25503E-05 12704   0.803E-03    0.915E-03
DAV:  51    -0.245580844823E+04    0.13457E-04   -0.26730E-05 12696   0.822E-03    0.964E-03
DAV:  52    -0.245580845494E+04   -0.67052E-05   -0.20395E-05 12408   0.702E-03    0.888E-03
DAV:  53    -0.245580845260E+04    0.23401E-05   -0.13336E-05 12560   0.602E-03    0.958E-03
DAV:  54    -0.245580845119E+04    0.14079E-05   -0.92811E-06 12160   0.504E-03    0.934E-03
DAV:  55    -0.245580845024E+04    0.94918E-06   -0.64589E-06 12168   0.443E-03    0.938E-03
DAV:  56    -0.245580845451E+04   -0.42669E-05   -0.16473E-05 12776   0.726E-03    0.986E-03
DAV:  57    -0.245580846439E+04   -0.98802E-05   -0.10630E-05 13200   0.591E-03    0.120E-02
DAV:  58    -0.245580847074E+04   -0.63464E-05   -0.28446E-06 12232   0.343E-03    0.118E-02
DAV:  59    -0.245580847194E+04   -0.12035E-05   -0.49027E-07 11880   0.157E-03    0.118E-02
DAV:  60    -0.245580847935E+04   -0.74057E-05   -0.45967E-06 12472   0.414E-03    0.127E-02
DAV:  61    -0.245580848342E+04   -0.40763E-05   -0.12675E-06 12040   0.207E-03    0.128E-02
DAV:  62    -0.245580847887E+04    0.45483E-05   -0.63792E-06 12656   0.500E-03    0.121E-02
DAV:  63    -0.245580847840E+04    0.47001E-06   -0.10001E-06 12072   0.200E-03    0.123E-02
DAV:  64    -0.245580847510E+04    0.33079E-05   -0.27379E-06 11976   0.311E-03    0.123E-02
DAV:  65    -0.245580847853E+04   -0.34378E-05   -0.21237E-06 11936   0.261E-03    0.121E-02
DAV:  66    -0.245580847469E+04    0.38445E-05   -0.21310E-06 11936   0.248E-03    0.123E-02
DAV:  67    -0.245580848381E+04   -0.91261E-05   -0.42795E-04 12832   0.344E-02    0.761E-03
DAV:  68    -0.245580845381E+04    0.30009E-04   -0.18683E-04 12784   0.231E-02    0.652E-03
DAV:  69    -0.245580845412E+04   -0.31513E-06   -0.12156E-04 12800   0.169E-02    0.799E-03
DAV:  70    -0.245580846270E+04   -0.85782E-05   -0.10264E-04 12776   0.146E-02    0.851E-03
DAV:  71    -0.245580845048E+04    0.12218E-04   -0.12314E-04 12768   0.164E-02    0.744E-03
DAV:  72    -0.245580845946E+04   -0.89783E-05   -0.93705E-05 12776   0.148E-02    0.921E-03
DAV:  73    -0.245580844986E+04    0.96027E-05   -0.89693E-05 12768   0.151E-02    0.853E-03
DAV:  74    -0.245580845397E+04   -0.41169E-05   -0.86982E-05 12768   0.149E-02    0.827E-03
DAV:  75    -0.245580845116E+04    0.28152E-05   -0.91944E-05 12768   0.154E-02    0.884E-03
DAV:  76    -0.245580845408E+04   -0.29208E-05   -0.92113E-05 12768   0.153E-02    0.841E-03
DAV:  77    -0.245580844968E+04    0.43991E-05   -0.11468E-04 12768   0.173E-02    0.873E-03
DAV:  78    -0.245580845187E+04   -0.21902E-05   -0.11615E-04 12768   0.175E-02    0.800E-03
DAV:  79    -0.245580845049E+04    0.13811E-05   -0.12699E-04 12768   0.181E-02    0.889E-03
DAV:  80    -0.245580845079E+04   -0.30339E-06   -0.12671E-04 12768   0.181E-02    0.805E-03
DAV:  81    -0.245580844913E+04    0.16665E-05   -0.13050E-04 12768   0.182E-02    0.881E-03
DAV:  82    -0.245580845131E+04   -0.21797E-05   -0.12742E-04 12768   0.180E-02    0.809E-03
DAV:  83    -0.245580845064E+04    0.66184E-06   -0.13752E-04 12768   0.186E-02    0.917E-03
DAV:  84    -0.245580845105E+04   -0.40378E-06   -0.14292E-04 12768   0.187E-02    0.857E-03
DAV:  85    -0.245580844900E+04    0.20430E-05   -0.15174E-04 12768   0.194E-02    0.922E-03
DAV:  86    -0.245580845037E+04   -0.13603E-05   -0.15336E-04 12768   0.194E-02    0.858E-03
DAV:  87    -0.245580844893E+04    0.14339E-05   -0.16324E-04 12768   0.202E-02    0.909E-03
DAV:  88    -0.245580844911E+04   -0.18294E-06   -0.16170E-04 12768   0.200E-02    0.841E-03
DAV:  89    -0.245580844604E+04    0.30752E-05   -0.16356E-04 12768   0.204E-02    0.888E-03
DAV:  90    -0.245580844890E+04   -0.28634E-05   -0.15248E-04 12768   0.194E-02    0.880E-03
DAV:  91    -0.245580844378E+04    0.51207E-05   -0.15031E-04 12768   0.193E-02    0.883E-03
DAV:  92    -0.245580845048E+04   -0.66938E-05   -0.14395E-04 12776   0.189E-02    0.820E-03
DAV:  93    -0.245580844766E+04    0.28161E-05   -0.14328E-04 12792   0.188E-02    0.740E-03
DAV:  94    -0.245580845595E+04   -0.82912E-05   -0.13413E-04 12768   0.179E-02    0.739E-03
DAV:  95    -0.245580845236E+04    0.35883E-05   -0.13488E-04 12768   0.179E-02    0.736E-03
DAV:  96    -0.245580845793E+04   -0.55632E-05   -0.12845E-04 12768   0.171E-02    0.757E-03
DAV:  97    -0.245580845280E+04    0.51268E-05   -0.13052E-04 12768   0.176E-02    0.671E-03
DAV:  98    -0.245580845654E+04   -0.37432E-05   -0.12413E-04 12768   0.170E-02    0.681E-03
DAV:  99    -0.245580845221E+04    0.43322E-05   -0.12036E-04 12768   0.168E-02    0.664E-03
DAV: 100    -0.245580845603E+04   -0.38192E-05   -0.10827E-04 12768   0.159E-02    0.636E-03
DAV: 101    -0.245580845166E+04    0.43640E-05   -0.10303E-04 12768   0.158E-02    0.585E-03
DAV: 102    -0.245580845641E+04   -0.47472E-05   -0.80183E-05 12776   0.140E-02    0.700E-03
DAV: 103    -0.245580844971E+04    0.67020E-05   -0.68234E-05 12768   0.136E-02    0.720E-03
DAV: 104    -0.245580845502E+04   -0.53137E-05   -0.57136E-05 12776   0.124E-02    0.778E-03
DAV: 105    -0.245580844739E+04    0.76359E-05   -0.51373E-05 12832   0.122E-02    0.873E-03
DAV: 106    -0.245580845312E+04   -0.57371E-05   -0.27411E-05 12736   0.877E-03    0.934E-03
DAV: 107    -0.245580844565E+04    0.74743E-05   -0.17404E-05 12608   0.724E-03    0.884E-03
DAV: 108    -0.245580844585E+04   -0.20143E-06   -0.12088E-05 12592   0.605E-03    0.928E-03
DAV: 109    -0.245580844318E+04    0.26711E-05   -0.11478E-05 12672   0.619E-03    0.103E-02
DAV: 110    -0.245580844805E+04   -0.48705E-05   -0.80928E-06 12632   0.513E-03    0.111E-02
DAV: 111    -0.245580844499E+04    0.30619E-05   -0.47706E-06 12184   0.408E-03    0.117E-02
DAV: 112    -0.245580844454E+04    0.45398E-06   -0.69623E-05 12776   0.148E-02    0.969E-03
DAV: 113    -0.245580843948E+04    0.50544E-05   -0.49404E-05 12784   0.123E-02    0.946E-03
DAV: 114    -0.245580844799E+04   -0.85071E-05   -0.42426E-05 12944   0.103E-02    0.128E-02
DAV: 115    -0.245580846648E+04   -0.18493E-04   -0.16529E-05 12960   0.768E-03    0.134E-02
DAV: 116    -0.245580847359E+04   -0.71134E-05   -0.11638E-05 12984   0.581E-03    0.143E-02
DAV: 117    -0.245580845128E+04    0.22311E-04   -0.11081E-04 12840   0.174E-02    0.115E-02
DAV: 118    -0.245580845957E+04   -0.82875E-05   -0.59703E-05 12776   0.122E-02    0.141E-02
DAV: 119    -0.245580845801E+04    0.15592E-05   -0.29062E-05 12712   0.910E-03    0.143E-02
DAV: 120    -0.245580847014E+04   -0.12127E-04   -0.19473E-05 12272   0.700E-03    0.153E-02
DAV: 121    -0.245580846690E+04    0.32412E-05   -0.95909E-06 12256   0.540E-03    0.151E-02
DAV: 122    -0.245580846410E+04    0.27990E-05   -0.27664E-05 12904   0.972E-03    0.119E-02
DAV: 123    -0.245580844511E+04    0.18988E-04   -0.21517E-05 12752   0.795E-03    0.119E-02
DAV: 124    -0.245580844797E+04   -0.28602E-05   -0.92008E-06 12176   0.504E-03    0.127E-02
DAV: 125    -0.245580845022E+04   -0.22496E-05   -0.66887E-06 12152   0.454E-03    0.125E-02
DAV: 126    -0.245580845258E+04   -0.23581E-05   -0.16147E-05 12840   0.676E-03    0.137E-02
DAV: 127    -0.245580843850E+04    0.14076E-04   -0.16211E-05 12504   0.668E-03    0.119E-02
DAV: 128    -0.245580843542E+04    0.30814E-05   -0.72050E-06 12200   0.462E-03    0.121E-02
DAV: 129    -0.245580843043E+04    0.49868E-05   -0.34503E-06 11784   0.304E-03    0.119E-02
DAV: 130    -0.245580843558E+04   -0.51430E-05   -0.21147E-06 11752   0.239E-03    0.123E-02
DAV: 131    -0.245580843299E+04    0.25848E-05   -0.11125E-06 11528   0.181E-03    0.121E-02
DAV: 132    -0.245580843151E+04    0.14793E-05   -0.61868E-05 12864   0.129E-02    0.608E-03
DAV: 133    -0.245580842214E+04    0.93759E-05   -0.68789E-05 12784   0.142E-02    0.816E-03
DAV: 134    -0.245580841598E+04    0.61543E-05   -0.19925E-05 12784   0.726E-03    0.860E-03
DAV: 135    -0.245580842579E+04   -0.98064E-05   -0.82536E-06 12592   0.488E-03    0.838E-03
DAV: 136    -0.245580841725E+04    0.85421E-05   -0.43114E-06 12160   0.345E-03    0.899E-03
DAV: 137    -0.245580845488E+04   -0.37628E-04   -0.28044E-04 12968   0.305E-02    0.529E-03
DAV: 138    -0.245580847315E+04   -0.18276E-04   -0.22218E-04 12800   0.257E-02    0.166E-03
DAV: 139    -0.245580848198E+04   -0.88324E-05   -0.17039E-04 12768   0.233E-02    0.515E-03
DAV: 140    -0.245580848971E+04   -0.77304E-05   -0.12000E-04 12848   0.206E-02    0.457E-03
DAV: 141    -0.245580848394E+04    0.57764E-05   -0.11163E-04 12800   0.197E-02    0.574E-03
DAV: 142    -0.245580848938E+04   -0.54455E-05   -0.11485E-04 12800   0.191E-02    0.682E-03
DAV: 143    -0.245580848624E+04    0.31464E-05   -0.10572E-04 12816   0.175E-02    0.645E-03
DAV: 144    -0.245580848531E+04    0.92856E-06   -0.11464E-04 12784   0.174E-02    0.606E-03
DAV: 145    -0.245580848613E+04   -0.82262E-06   -0.15924E-04 12768   0.211E-02    0.662E-03
DAV: 146    -0.245580848784E+04   -0.17081E-05   -0.18286E-04 12768   0.216E-02    0.623E-03
DAV: 147    -0.245580848871E+04   -0.87160E-06   -0.21966E-04 12768   0.245E-02    0.849E-03
DAV: 148    -0.245580848579E+04    0.29254E-05   -0.20664E-04 12768   0.228E-02    0.854E-03
DAV: 149    -0.245580848139E+04    0.43914E-05   -0.19676E-04 12768   0.224E-02    0.914E-03
DAV: 150    -0.245580848458E+04   -0.31816E-05   -0.19789E-04 12800   0.217E-02    0.105E-02
DAV: 151    -0.245580847543E+04    0.91467E-05   -0.19438E-04 12768   0.218E-02    0.105E-02
DAV: 152    -0.245580847906E+04   -0.36320E-05   -0.18347E-04 12776   0.203E-02    0.117E-02
DAV: 153    -0.245580847239E+04    0.66712E-05   -0.19937E-04 12768   0.220E-02    0.115E-02
DAV: 154    -0.245580847707E+04   -0.46816E-05   -0.20527E-04 12768   0.217E-02    0.124E-02
DAV: 155    -0.245580847087E+04    0.62059E-05   -0.21596E-04 12768   0.225E-02    0.119E-02
DAV: 156    -0.245580847784E+04   -0.69704E-05   -0.22662E-04 12768   0.225E-02    0.123E-02
DAV: 157    -0.245580847152E+04    0.63176E-05   -0.25466E-04 12768   0.241E-02    0.117E-02
DAV: 158    -0.245580847893E+04   -0.74085E-05   -0.25451E-04 12768   0.239E-02    0.124E-02
DAV: 159    -0.245580847333E+04    0.55997E-05   -0.26560E-04 12768   0.247E-02    0.121E-02
DAV: 160    -0.245580847792E+04   -0.45972E-05   -0.24671E-04 12768   0.235E-02    0.124E-02
DAV: 161    -0.245580847419E+04    0.37378E-05   -0.25261E-04 12768   0.239E-02    0.121E-02
DAV: 162    -0.245580847540E+04   -0.12128E-05   -0.23207E-04 12768   0.229E-02    0.116E-02
DAV: 163    -0.245580847216E+04    0.32387E-05   -0.22182E-04 12768   0.220E-02    0.114E-02
DAV: 164    -0.245580847569E+04   -0.35294E-05   -0.20675E-04 12768   0.208E-02    0.115E-02
DAV: 165    -0.245580847468E+04    0.10049E-05   -0.19083E-04 12768   0.205E-02    0.123E-02
DAV: 166    -0.245580847785E+04   -0.31615E-05   -0.18259E-04 12768   0.196E-02    0.125E-02
DAV: 167    -0.245580847297E+04    0.48782E-05   -0.19091E-04 12768   0.205E-02    0.117E-02
DAV: 168    -0.245580847449E+04   -0.15254E-05   -0.18190E-04 12768   0.196E-02    0.114E-02
DAV: 169    -0.245580847405E+04    0.44414E-06   -0.18518E-04 12768   0.199E-02    0.119E-02
DAV: 170    -0.245580847641E+04   -0.23629E-05   -0.18181E-04 12768   0.196E-02    0.117E-02
DAV: 171    -0.245580847283E+04    0.35805E-05   -0.18672E-04 12768   0.200E-02    0.119E-02
DAV: 172    -0.245580846234E+04    0.10492E-04   -0.26953E-04 12784   0.255E-02    0.948E-03
DAV: 173    -0.245580846252E+04   -0.18213E-06   -0.23535E-04 12768   0.234E-02    0.100E-02
DAV: 174    -0.245580847836E+04   -0.15834E-04   -0.21849E-04 12768   0.213E-02    0.109E-02
DAV: 175    -0.245580846579E+04    0.12565E-04   -0.24443E-04 12768   0.232E-02    0.969E-03
DAV: 176    -0.245580846998E+04   -0.41933E-05   -0.23553E-04 12768   0.223E-02    0.106E-02
DAV: 177    -0.245580846486E+04    0.51285E-05   -0.29359E-04 12768   0.262E-02    0.830E-03
DAV: 178    -0.245580846740E+04   -0.25476E-05   -0.28081E-04 12768   0.255E-02    0.849E-03
DAV: 179    -0.245580847240E+04   -0.49962E-05   -0.28359E-04 12768   0.256E-02    0.839E-03
DAV: 180    -0.245580847111E+04    0.12854E-05   -0.27780E-04 12768   0.246E-02    0.882E-03
DAV: 181    -0.245580847326E+04   -0.21457E-05   -0.28939E-04 12768   0.257E-02    0.825E-03
DAV: 182    -0.245580846245E+04    0.10811E-04   -0.27584E-04 12768   0.255E-02    0.642E-03
DAV: 183    -0.245580846869E+04   -0.62408E-05   -0.22911E-04 12768   0.243E-02    0.798E-03
DAV: 184    -0.245580845650E+04    0.12188E-04   -0.14389E-04 12768   0.194E-02    0.863E-03
DAV: 185    -0.245580846842E+04   -0.11921E-04   -0.13544E-04 12768   0.189E-02    0.111E-02
DAV: 186    -0.245580845609E+04    0.12337E-04   -0.89194E-05 12776   0.158E-02    0.120E-02
DAV: 187    -0.245580846068E+04   -0.45920E-05   -0.10370E-04 12808   0.169E-02    0.131E-02
DAV: 188    -0.245580844420E+04    0.16477E-04   -0.71297E-05 12768   0.148E-02    0.115E-02
DAV: 189    -0.245580845436E+04   -0.10162E-04   -0.50032E-05 12784   0.127E-02    0.123E-02
DAV: 190    -0.245580845631E+04   -0.19457E-05   -0.31804E-05 12784   0.103E-02    0.129E-02
DAV: 191    -0.245580845441E+04    0.19028E-05   -0.23516E-05 12800   0.834E-03    0.137E-02
DAV: 192    -0.245580846606E+04   -0.11653E-04   -0.74145E-05 12776   0.151E-02    0.128E-02
DAV: 193    -0.245580845686E+04    0.92015E-05   -0.34006E-05 12784   0.909E-03    0.124E-02
DAV: 194    -0.245580846410E+04   -0.72416E-05   -0.44947E-05 12744   0.108E-02    0.125E-02
DAV: 195    -0.245580846301E+04    0.10889E-05   -0.27003E-05 12760   0.825E-03    0.130E-02
DAV: 196    -0.245580846480E+04   -0.17962E-05   -0.24051E-05 12400   0.772E-03    0.132E-02
DAV: 197    -0.245580846920E+04   -0.43956E-05   -0.33111E-05 12760   0.101E-02    0.125E-02
DAV: 198    -0.245580846132E+04    0.78815E-05   -0.12018E-05 12288   0.582E-03    0.133E-02
DAV: 199    -0.245580846514E+04   -0.38166E-05   -0.13795E-05 12312   0.681E-03    0.128E-02
DAV: 200    -0.245580846303E+04    0.21069E-05   -0.85968E-06 12320   0.454E-03
  17 F= -.24558085E+04 E0= -.24557777E+04  d E =-.308272E-03
 trial-energy change:   -0.000308  1 .order   -0.000541   -0.000747   -0.000335
 step:   7.3655(harm=  7.3655)  dis= 0.00534  next Energy= -2455.808831 (dE=-0.676E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580814121E+04    0.32393E-03   -0.17394E-01 13056   0.100E+00    0.958E-02
DAV:   2    -0.245580854404E+04   -0.40283E-03   -0.79723E-03 13880   0.214E-01    0.621E-02
DAV:   3    -0.245580849627E+04    0.47766E-04   -0.73787E-04 17984   0.671E-02    0.484E-02
DAV:   4    -0.245580857090E+04   -0.74625E-04   -0.31308E-04 15440   0.419E-02    0.355E-02
DAV:   5    -0.245580846812E+04    0.10278E-03   -0.26152E-04 13944   0.379E-02    0.201E-02
DAV:   6    -0.245580848859E+04   -0.20477E-04   -0.13561E-04 14376   0.288E-02    0.115E-02
DAV:   7    -0.245580849408E+04   -0.54862E-05   -0.13289E-04 14144   0.231E-02    0.720E-03
DAV:   8    -0.245580848080E+04    0.13276E-04   -0.14451E-04 13664   0.221E-02    0.577E-03
DAV:   9    -0.245580847710E+04    0.37046E-05   -0.16938E-04 13280   0.242E-02    0.395E-03
DAV:  10    -0.245580847590E+04    0.11974E-05   -0.17746E-04 13176   0.222E-02    0.344E-03
DAV:  11    -0.245580847082E+04    0.50828E-05   -0.19651E-04 13064   0.225E-02    0.237E-03
DAV:  12    -0.245580847002E+04    0.79621E-06   -0.21610E-04 13232   0.236E-02    0.190E-03
DAV:  13    -0.245580846956E+04    0.46621E-06   -0.22486E-04 13264   0.233E-02    0.116E-03
DAV:  14    -0.245580846769E+04    0.18651E-05   -0.23872E-04 13184   0.239E-02    0.112E-03
DAV:  15    -0.245580846902E+04   -0.13267E-05   -0.24400E-04 12824   0.238E-02    0.950E-04
DAV:  16    -0.245580846750E+04    0.15170E-05   -0.25062E-04 12800   0.240E-02    0.628E-04
DAV:  17    -0.245580846719E+04    0.30951E-06   -0.24852E-04 12800   0.236E-02    0.719E-04
DAV:  18    -0.245580846665E+04    0.53552E-06   -0.25488E-04 12800   0.239E-02    0.775E-04
DAV:  19    -0.245580846647E+04    0.18714E-06   -0.25408E-04 12816   0.234E-02    0.491E-04
DAV:  20    -0.245580846605E+04    0.42012E-06   -0.26426E-04 12816   0.239E-02    0.493E-04
DAV:  21    -0.245580846537E+04    0.68071E-06   -0.26252E-04 12816   0.234E-02    0.574E-04
DAV:  22    -0.245580846581E+04   -0.43929E-06   -0.27521E-04 12816   0.241E-02    0.577E-04
DAV:  23    -0.245580846631E+04   -0.50819E-06   -0.28049E-04 12816   0.239E-02    0.451E-04
DAV:  24    -0.245580846689E+04   -0.57693E-06   -0.29749E-04 12800   0.247E-02    0.449E-04
DAV:  25    -0.245580846764E+04   -0.74793E-06   -0.30651E-04 12800   0.247E-02    0.425E-04
DAV:  26    -0.245580846819E+04   -0.55052E-06   -0.32533E-04 12784   0.256E-02    0.450E-04
DAV:  27    -0.245580846944E+04   -0.12506E-05   -0.33933E-04 12784   0.258E-02    0.447E-04
DAV:  28    -0.245580847012E+04   -0.68331E-06   -0.35377E-04 12768   0.267E-02    0.484E-04
DAV:  29    -0.245580847026E+04   -0.13745E-06   -0.35637E-04 12768   0.265E-02    0.480E-04
DAV:  30    -0.245580847069E+04   -0.42470E-06   -0.36471E-04 12768   0.271E-02    0.539E-04
DAV:  31    -0.245580846869E+04    0.19921E-05   -0.34532E-04 12768   0.263E-02    0.538E-04
DAV:  32    -0.245580846997E+04   -0.12785E-05   -0.35029E-04 12768   0.267E-02    0.592E-04
DAV:  33    -0.245580846869E+04    0.12793E-05   -0.34741E-04 12768   0.264E-02    0.550E-04
DAV:  34    -0.245580847380E+04   -0.51033E-05   -0.37067E-04 12768   0.278E-02    0.118E-03
DAV:  35    -0.245580846609E+04    0.77022E-05   -0.30376E-04 12768   0.254E-02    0.139E-03
DAV:  36    -0.245580848004E+04   -0.13946E-04   -0.33833E-04 12768   0.263E-02    0.361E-03
DAV:  37    -0.245580847990E+04    0.13711E-06   -0.29556E-04 12768   0.269E-02    0.463E-03
DAV:  38    -0.245580847113E+04    0.87773E-05   -0.22952E-04 12768   0.230E-02    0.420E-03
DAV:  39    -0.245580846361E+04    0.75180E-05   -0.17592E-04 12768   0.197E-02    0.365E-03
DAV:  40    -0.245580846681E+04   -0.32005E-05   -0.19587E-04 12768   0.217E-02    0.334E-03
DAV:  41    -0.245580844937E+04    0.17434E-04   -0.22555E-04 12768   0.225E-02    0.236E-03
DAV:  42    -0.245580847175E+04   -0.22376E-04   -0.27898E-04 12768   0.251E-02    0.285E-03
DAV:  43    -0.245580847686E+04   -0.51053E-05   -0.29183E-04 12792   0.276E-02    0.594E-03
DAV:  44    -0.245580845701E+04    0.19846E-04   -0.13406E-04 12776   0.182E-02    0.734E-03
DAV:  45    -0.245580846255E+04   -0.55403E-05   -0.60100E-05 12784   0.127E-02    0.679E-03
DAV:  46    -0.245580846115E+04    0.14014E-05   -0.44852E-05 12736   0.105E-02    0.648E-03
DAV:  47    -0.245580846535E+04   -0.42014E-05   -0.40393E-05 12784   0.101E-02    0.691E-03
DAV:  48    -0.245580846371E+04    0.16429E-05   -0.42288E-05 12720   0.103E-02    0.597E-03
DAV:  49    -0.245580846000E+04    0.37041E-05   -0.10184E-04 12768   0.159E-02    0.589E-03
DAV:  50    -0.245580843553E+04    0.24469E-04   -0.37864E-05 12704   0.926E-03    0.599E-03
DAV:  51    -0.245580844303E+04   -0.74957E-05   -0.28559E-05 12648   0.811E-03    0.601E-03
DAV:  52    -0.245580841490E+04    0.28126E-04   -0.39619E-05 12768   0.949E-03    0.579E-03
DAV:  53    -0.245580840483E+04    0.10070E-04   -0.79429E-06 12672   0.486E-03    0.512E-03
DAV:  54    -0.245580839633E+04    0.85029E-05   -0.11165E-05 12672   0.575E-03    0.504E-03
DAV:  55    -0.245580836594E+04    0.30389E-04   -0.80140E-06 12360   0.445E-03    0.468E-03
DAV:  56    -0.245580836387E+04    0.20704E-05   -0.13122E-06 11984   0.212E-03    0.463E-03
DAV:  57    -0.245580834437E+04    0.19498E-04   -0.86102E-06 12624   0.482E-03    0.485E-03
DAV:  58    -0.245580837534E+04   -0.30972E-04   -0.23077E-05 12688   0.735E-03    0.467E-03
DAV:  59    -0.245580837234E+04    0.30043E-05   -0.33018E-05 12768   0.999E-03    0.474E-03
DAV:  60    -0.245580835350E+04    0.18842E-04   -0.82617E-06 12520   0.461E-03    0.416E-03
DAV:  61    -0.245580836141E+04   -0.79140E-05   -0.33128E-06 11968   0.312E-03    0.433E-03
DAV:  62    -0.245580835735E+04    0.40588E-05   -0.19216E-06 11960   0.255E-03    0.461E-03
DAV:  63    -0.245580838144E+04   -0.24088E-04   -0.10236E-05 12632   0.534E-03    0.460E-03
DAV:  64    -0.245580837115E+04    0.10295E-04   -0.10320E-05 12616   0.543E-03    0.424E-03
DAV:  65    -0.245580832100E+04    0.50144E-04   -0.13616E-05 12656   0.543E-03    0.348E-03
DAV:  66    -0.245580831936E+04    0.16417E-05   -0.11895E-05 12768   0.604E-03    0.426E-03
DAV:  67    -0.245580830212E+04    0.17243E-04   -0.19237E-05 12800   0.729E-03    0.313E-03
DAV:  68    -0.245580838178E+04   -0.79662E-04   -0.79580E-05 12768   0.136E-02    0.316E-03
DAV:  69    -0.245580839951E+04   -0.17729E-04   -0.15058E-04 12768   0.187E-02    0.333E-03
DAV:  70    -0.245580842892E+04   -0.29414E-04   -0.74346E-05 12816   0.139E-02    0.532E-03
DAV:  71    -0.245580842595E+04    0.29739E-05   -0.62445E-05 12816   0.136E-02    0.386E-03
DAV:  72    -0.245580847598E+04   -0.50034E-04   -0.25384E-04 12768   0.254E-02    0.344E-03
DAV:  73    -0.245580843974E+04    0.36243E-04   -0.33551E-04 12768   0.296E-02    0.284E-03
DAV:  74    -0.245580847316E+04   -0.33415E-04   -0.29226E-04 12784   0.280E-02    0.262E-03
DAV:  75    -0.245580844978E+04    0.23379E-04   -0.43348E-04 12768   0.333E-02    0.261E-03
DAV:  76    -0.245580846718E+04   -0.17406E-04   -0.32708E-04 12768   0.278E-02    0.268E-03
DAV:  77    -0.245580848717E+04   -0.19993E-04   -0.23209E-04 12776   0.251E-02    0.275E-03
DAV:  78    -0.245580847351E+04    0.13663E-04   -0.14632E-04 12800   0.193E-02    0.341E-03
DAV:  79    -0.245580847917E+04   -0.56555E-05   -0.94836E-05 12768   0.155E-02    0.323E-03
DAV:  80    -0.245580846834E+04    0.10823E-04   -0.80230E-05 12768   0.141E-02    0.292E-03
DAV:  81    -0.245580847257E+04   -0.42235E-05   -0.69277E-05 12768   0.132E-02    0.299E-03
DAV:  82    -0.245580846678E+04    0.57890E-05   -0.22189E-04 12776   0.260E-02    0.236E-03
DAV:  83    -0.245580847260E+04   -0.58237E-05   -0.15208E-04 12768   0.204E-02    0.242E-03
DAV:  84    -0.245580846924E+04    0.33596E-05   -0.15945E-04 12768   0.192E-02    0.227E-03
DAV:  85    -0.245580847445E+04   -0.52065E-05   -0.17644E-04 12768   0.199E-02    0.235E-03
DAV:  86    -0.245580847550E+04   -0.10527E-05   -0.18965E-04 12768   0.200E-02    0.235E-03
DAV:  87    -0.245580847209E+04    0.34079E-05   -0.18983E-04 12768   0.205E-02    0.238E-03
DAV:  88    -0.245580847788E+04   -0.57835E-05   -0.19721E-04 12768   0.203E-02    0.226E-03
DAV:  89    -0.245580847828E+04   -0.39840E-06   -0.22482E-04 12768   0.216E-02    0.220E-03
DAV:  90    -0.245580848338E+04   -0.51022E-05   -0.26333E-04 12768   0.229E-02    0.240E-03
DAV:  91    -0.245580847985E+04    0.35244E-05   -0.28511E-04 12768   0.247E-02    0.222E-03
DAV:  92    -0.245580848350E+04   -0.36444E-05   -0.28313E-04 12768   0.250E-02    0.263E-03
DAV:  93    -0.245580847959E+04    0.39124E-05   -0.29633E-04 12768   0.259E-02    0.230E-03
DAV:  94    -0.245580847608E+04    0.35086E-05   -0.24776E-04 12768   0.236E-02    0.261E-03
DAV:  95    -0.245580847824E+04   -0.21632E-05   -0.24845E-04 12768   0.237E-02    0.244E-03
DAV:  96    -0.245580847701E+04    0.12342E-05   -0.25923E-04 12768   0.241E-02    0.252E-03
DAV:  97    -0.245580849043E+04   -0.13426E-04   -0.35539E-04 12872   0.317E-02    0.192E-03
DAV:  98    -0.245580847420E+04    0.16230E-04   -0.27560E-04 12768   0.264E-02    0.171E-03
DAV:  99    -0.245580847866E+04   -0.44536E-05   -0.23282E-04 12768   0.244E-02    0.274E-03
DAV: 100    -0.245580847371E+04    0.49464E-05   -0.22998E-04 12768   0.237E-02    0.297E-03
DAV: 101    -0.245580847881E+04   -0.51013E-05   -0.24273E-04 12768   0.236E-02    0.301E-03
DAV: 102    -0.245580847244E+04    0.63668E-05   -0.25478E-04 12768   0.241E-02    0.143E-03
DAV: 103    -0.245580847887E+04   -0.64245E-05   -0.27276E-04 12768   0.261E-02    0.111E-03
DAV: 104    -0.245580847187E+04    0.70026E-05   -0.28362E-04 12768   0.262E-02    0.583E-04
DAV: 105    -0.245580848707E+04   -0.15209E-04   -0.32728E-04 12768   0.286E-02    0.676E-04
DAV: 106    -0.245580847361E+04    0.13462E-04   -0.30098E-04 12768   0.281E-02    0.745E-04
DAV: 107    -0.245580848676E+04   -0.13150E-04   -0.26866E-04 12768   0.250E-02    0.835E-04
DAV: 108    -0.245580847606E+04    0.10706E-04   -0.18663E-04 12768   0.209E-02    0.752E-04
DAV: 109    -0.245580847049E+04    0.55680E-05   -0.12573E-04 12768   0.173E-02    0.953E-04
DAV: 110    -0.245580846491E+04    0.55814E-05   -0.82228E-05 12768   0.135E-02    0.121E-03
DAV: 111    -0.245580846101E+04    0.38954E-05   -0.66219E-05 12768   0.121E-02    0.103E-03
DAV: 112    -0.245580846416E+04   -0.31457E-05   -0.77729E-05 12768   0.143E-02    0.859E-04
DAV: 113    -0.245580847449E+04   -0.10337E-04   -0.85878E-05 12768   0.137E-02    0.840E-04
DAV: 114    -0.245580846927E+04    0.52213E-05   -0.91142E-05 12768   0.136E-02    0.106E-03
DAV: 115    -0.245580847166E+04   -0.23858E-05   -0.11014E-04 12768   0.155E-02    0.900E-04
DAV: 116    -0.245580846930E+04    0.23578E-05   -0.10666E-04 12768   0.148E-02    0.154E-03
DAV: 117    -0.245580846774E+04    0.15566E-05   -0.14622E-04 12768   0.195E-02    0.792E-04
DAV: 118    -0.245580847413E+04   -0.63813E-05   -0.12473E-04 12768   0.171E-02    0.116E-03
DAV: 119    -0.245580846842E+04    0.57014E-05   -0.11499E-04 12768   0.166E-02    0.115E-03
DAV: 120    -0.245580847144E+04   -0.30174E-05   -0.10935E-04 12768   0.163E-02    0.104E-03
DAV: 121    -0.245580846997E+04    0.14760E-05   -0.11369E-04 12768   0.169E-02    0.112E-03
DAV: 122    -0.245580847559E+04   -0.56279E-05   -0.20083E-04 12776   0.243E-02    0.183E-03
DAV: 123    -0.245580848631E+04   -0.10718E-04   -0.22252E-04 12768   0.252E-02    0.206E-03
DAV: 124    -0.245580847137E+04    0.14938E-04   -0.17368E-04 12768   0.208E-02    0.989E-04
DAV: 125    -0.245580848751E+04   -0.16140E-04   -0.16234E-04 12768   0.193E-02    0.562E-04
DAV: 126    -0.245580847305E+04    0.14460E-04   -0.14955E-04 12768   0.181E-02    0.795E-04
DAV: 127    -0.245580848982E+04   -0.16765E-04   -0.15772E-04 12768   0.186E-02    0.101E-03
DAV: 128    -0.245580847764E+04    0.12181E-04   -0.13854E-04 12768   0.179E-02    0.873E-04
DAV: 129    -0.245580849500E+04   -0.17360E-04   -0.13555E-04 12768   0.179E-02    0.835E-04
DAV: 130    -0.245580848858E+04    0.64180E-05   -0.82830E-05 12768   0.149E-02    0.150E-03
DAV: 131    -0.245580848967E+04   -0.10894E-05   -0.59874E-05 12768   0.127E-02    0.138E-03
DAV: 132    -0.245580846549E+04    0.24180E-04   -0.26909E-04 12768   0.285E-02    0.361E-04
DAV: 133    -0.245580849015E+04   -0.24662E-04   -0.21963E-04 12768   0.244E-02    0.147E-03
DAV: 134    -0.245580847589E+04    0.14257E-04   -0.18172E-04 12768   0.207E-02    0.263E-03
DAV: 135    -0.245580848233E+04   -0.64374E-05   -0.16898E-04 12768   0.208E-02    0.239E-03
DAV: 136    -0.245580847715E+04    0.51815E-05   -0.17397E-04 12768   0.208E-02    0.308E-03
DAV: 137    -0.245580847720E+04   -0.57029E-07   -0.18066E-04 12768   0.220E-02    0.280E-03
DAV: 138    -0.245580848105E+04   -0.38441E-05   -0.18735E-04 12768   0.214E-02    0.412E-03
DAV: 139    -0.245580848041E+04    0.63929E-06   -0.19105E-04 12768   0.217E-02    0.363E-03
DAV: 140    -0.245580848400E+04   -0.35938E-05   -0.19995E-04 12768   0.221E-02    0.418E-03
DAV: 141    -0.245580848146E+04    0.25472E-05   -0.21405E-04 12768   0.228E-02    0.344E-03
DAV: 142    -0.245580848407E+04   -0.26146E-05   -0.23721E-04 12768   0.244E-02    0.424E-03
DAV: 143    -0.245580848186E+04    0.22158E-05   -0.24414E-04 12768   0.246E-02    0.342E-03
DAV: 144    -0.245580848271E+04   -0.85461E-06   -0.23807E-04 12768   0.239E-02    0.418E-03
DAV: 145    -0.245580848466E+04   -0.19502E-05   -0.26127E-04 12768   0.247E-02    0.347E-03
DAV: 146    -0.245580848886E+04   -0.42020E-05   -0.28175E-04 12768   0.263E-02    0.354E-03
DAV: 147    -0.245580848556E+04    0.32986E-05   -0.29863E-04 12768   0.260E-02    0.201E-03
DAV: 148    -0.245580848942E+04   -0.38537E-05   -0.30753E-04 12768   0.270E-02    0.262E-03
DAV: 149    -0.245580848497E+04    0.44491E-05   -0.32561E-04 12768   0.273E-02    0.240E-03
DAV: 150    -0.245580848653E+04   -0.15653E-05   -0.29699E-04 12768   0.258E-02    0.338E-03
DAV: 151    -0.245580848619E+04    0.34074E-06   -0.30664E-04 12768   0.262E-02    0.249E-03
DAV: 152    -0.245580848351E+04    0.26855E-05   -0.29097E-04 12768   0.259E-02    0.167E-03
DAV: 153    -0.245580848267E+04    0.83889E-06   -0.29569E-04 12768   0.264E-02    0.182E-03
DAV: 154    -0.245580847969E+04    0.29781E-05   -0.25957E-04 12768   0.236E-02    0.268E-03
DAV: 155    -0.245580848597E+04   -0.62806E-05   -0.30137E-04 12768   0.256E-02    0.183E-03
DAV: 156    -0.245580847671E+04    0.92566E-05   -0.27736E-04 12768   0.242E-02    0.264E-03
DAV: 157    -0.245580848881E+04   -0.12097E-04   -0.30908E-04 12768   0.260E-02    0.212E-03
DAV: 158    -0.245580847611E+04    0.12703E-04   -0.29030E-04 12768   0.251E-02    0.215E-03
DAV: 159    -0.245580848571E+04   -0.95998E-05   -0.30497E-04 12768   0.258E-02    0.169E-03
DAV: 160    -0.245580847431E+04    0.11402E-04   -0.29348E-04 12768   0.258E-02    0.168E-03
DAV: 161    -0.245580847878E+04   -0.44749E-05   -0.27880E-04 12768   0.252E-02    0.141E-03
DAV: 162    -0.245580848534E+04   -0.65616E-05   -0.35265E-04 12768   0.290E-02    0.453E-04
DAV: 163    -0.245580848090E+04    0.44453E-05   -0.33369E-04 12768   0.292E-02    0.461E-04
DAV: 164    -0.245580848495E+04   -0.40541E-05   -0.30574E-04 12768   0.269E-02    0.494E-04
DAV: 165    -0.245580848055E+04    0.44056E-05   -0.31592E-04 12768   0.276E-02    0.546E-04
DAV: 166    -0.245580848148E+04   -0.93527E-06   -0.30807E-04 12768   0.269E-02    0.108E-03
DAV: 167    -0.245580848149E+04   -0.11903E-07   -0.32013E-04 12768   0.283E-02    0.104E-03
DAV: 168    -0.245580848318E+04   -0.16847E-05   -0.31365E-04 12768   0.283E-02    0.763E-04
DAV: 169    -0.245580848150E+04    0.16824E-05   -0.31722E-04 12768   0.292E-02    0.832E-04
DAV: 170    -0.245580848053E+04    0.96421E-06   -0.29890E-04 12768   0.281E-02    0.908E-04
DAV: 171    -0.245580848053E+04   -0.27358E-08   -0.27969E-04 12768   0.274E-02    0.976E-04
DAV: 172    -0.245580848331E+04   -0.27783E-05   -0.28627E-04 12768   0.281E-02    0.552E-04
DAV: 173    -0.245580848122E+04    0.20874E-05   -0.25220E-04 12768   0.268E-02    0.756E-04
DAV: 174    -0.245580847510E+04    0.61251E-05   -0.24231E-04 12768   0.250E-02    0.496E-04
DAV: 175    -0.245580847907E+04   -0.39672E-05   -0.19637E-04 12768   0.224E-02    0.931E-04
DAV: 176    -0.245580847786E+04    0.12040E-05   -0.19634E-04 12768   0.221E-02    0.428E-04
DAV: 177    -0.245580847655E+04    0.13119E-05   -0.19173E-04 12768   0.215E-02    0.556E-04
DAV: 178    -0.245580847568E+04    0.86906E-06   -0.19259E-04 12768   0.214E-02    0.544E-04
DAV: 179    -0.245580847412E+04    0.15609E-05   -0.18514E-04 12768   0.213E-02    0.129E-03
DAV: 180    -0.245580847723E+04   -0.31063E-05   -0.18074E-04 12768   0.214E-02    0.652E-04
DAV: 181    -0.245580847445E+04    0.27819E-05   -0.17695E-04 12768   0.210E-02    0.887E-04
DAV: 182    -0.245580847875E+04   -0.43059E-05   -0.18314E-04 12768   0.217E-02    0.419E-04
DAV: 183    -0.245580847311E+04    0.56437E-05   -0.16411E-04 12768   0.204E-02    0.477E-04
DAV: 184    -0.245580847367E+04   -0.56723E-06   -0.15512E-04 12768   0.194E-02    0.472E-04
DAV: 185    -0.245580847217E+04    0.15047E-05   -0.17633E-04 12768   0.212E-02    0.995E-04
DAV: 186    -0.245580847177E+04    0.40350E-06   -0.15880E-04 12768   0.195E-02    0.109E-03
DAV: 187    -0.245580847645E+04   -0.46854E-05   -0.17135E-04 12768   0.206E-02    0.732E-04
DAV: 188    -0.245580847307E+04    0.33834E-05   -0.21833E-04 12768   0.226E-02    0.207E-03
DAV: 189    -0.245580847883E+04   -0.57581E-05   -0.25777E-04 12768   0.250E-02    0.196E-03
DAV: 190    -0.245580847900E+04   -0.17815E-06   -0.26138E-04 12768   0.251E-02    0.217E-03
DAV: 191    -0.245580847468E+04    0.43276E-05   -0.27671E-04 12768   0.264E-02    0.267E-03
DAV: 192    -0.245580848476E+04   -0.10088E-04   -0.32781E-04 12768   0.277E-02    0.459E-03
DAV: 193    -0.245580847426E+04    0.10500E-04   -0.28414E-04 12768   0.260E-02    0.360E-03
DAV: 194    -0.245580848256E+04   -0.82906E-05   -0.28736E-04 12768   0.253E-02    0.551E-03
DAV: 195    -0.245580848040E+04    0.21570E-05   -0.29113E-04 12768   0.262E-02    0.585E-03
DAV: 196    -0.245580848197E+04   -0.15686E-05   -0.27196E-04 12768   0.244E-02    0.717E-03
DAV: 197    -0.245580848506E+04   -0.30889E-05   -0.25830E-04 12768   0.243E-02    0.721E-03
DAV: 198    -0.245580848038E+04    0.46801E-05   -0.24640E-04 12768   0.236E-02    0.736E-03
DAV: 199    -0.245580848211E+04   -0.17329E-05   -0.26767E-04 12768   0.250E-02    0.715E-03
DAV: 200    -0.245580847647E+04    0.56396E-05   -0.26687E-04 12784   0.248E-02
  18 F= -.24558085E+04 E0= -.24557777E+04  d E =-.321712E-03
 curvature:  -7.10 expect dE=-0.754E-03 dE for cont linesearch -0.722E-06
 trial: gam= 0.70542 g(F)=  0.106E-03 g(S)=  0.000E+00 ort = 0.600E-05 (trialstep = 0.473E+01)
 search vector abs. value=  0.291E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580818083E+04    0.30128E-03   -0.29843E-01 13264   0.115E+00    0.110E-01
DAV:   2    -0.245580893153E+04   -0.75070E-03   -0.12114E-02 13944   0.245E-01    0.726E-02
DAV:   3    -0.245580890966E+04    0.21877E-04   -0.13607E-03 16608   0.839E-02    0.559E-02
DAV:   4    -0.245580896598E+04   -0.56319E-04   -0.69182E-04 14456   0.537E-02    0.415E-02
DAV:   5    -0.245580887574E+04    0.90241E-04   -0.58388E-04 13616   0.501E-02    0.233E-02
DAV:   6    -0.245580889562E+04   -0.19882E-04   -0.50556E-04 13816   0.418E-02    0.125E-02
DAV:   7    -0.245580889109E+04    0.45304E-05   -0.44219E-04 13520   0.333E-02    0.726E-03
DAV:   8    -0.245580888487E+04    0.62155E-05   -0.42720E-04 13360   0.319E-02    0.697E-03
DAV:   9    -0.245580888120E+04    0.36745E-05   -0.46336E-04 12984   0.326E-02    0.395E-03
DAV:  10    -0.245580887534E+04    0.58529E-05   -0.45240E-04 13288   0.316E-02    0.259E-03
DAV:  11    -0.245580887359E+04    0.17502E-05   -0.45329E-04 13016   0.312E-02    0.217E-03
DAV:  12    -0.245580887136E+04    0.22302E-05   -0.45143E-04 12928   0.311E-02    0.129E-03
DAV:  13    -0.245580887240E+04   -0.10377E-05   -0.46371E-04 12872   0.312E-02    0.123E-03
DAV:  14    -0.245580886949E+04    0.29076E-05   -0.46480E-04 12768   0.315E-02    0.957E-04
DAV:  15    -0.245580887205E+04   -0.25542E-05   -0.46942E-04 12768   0.316E-02    0.864E-04
DAV:  16    -0.245580886795E+04    0.41002E-05   -0.47105E-04 12768   0.318E-02    0.642E-04
DAV:  17    -0.245580887015E+04   -0.21974E-05   -0.47017E-04 12768   0.317E-02    0.372E-04
DAV:  18    -0.245580886665E+04    0.35008E-05   -0.46859E-04 12768   0.316E-02    0.866E-04
DAV:  19    -0.245580886837E+04   -0.17225E-05   -0.46333E-04 12768   0.316E-02    0.446E-04
DAV:  20    -0.245580886534E+04    0.30243E-05   -0.46135E-04 12768   0.315E-02    0.829E-04
DAV:  21    -0.245580886718E+04   -0.18325E-05   -0.45822E-04 12768   0.314E-02    0.304E-04
DAV:  22    -0.245580886435E+04    0.28240E-05   -0.45379E-04 12768   0.313E-02    0.694E-04
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DAV: 178    -0.245580886244E+04   -0.85014E-05   -0.26277E-04 12768   0.251E-02    0.286E-03
DAV: 179    -0.245580884929E+04    0.13152E-04   -0.24025E-04 12768   0.236E-02    0.271E-03
DAV: 180    -0.245580885541E+04   -0.61187E-05   -0.22768E-04 12768   0.232E-02    0.292E-03
DAV: 181    -0.245580884488E+04    0.10533E-04   -0.19742E-04 12768   0.217E-02    0.257E-03
DAV: 182    -0.245580885266E+04   -0.77822E-05   -0.18624E-04 12768   0.222E-02    0.295E-03
DAV: 183    -0.245580885688E+04   -0.42260E-05   -0.18746E-04 12768   0.210E-02    0.253E-03
DAV: 184    -0.245580885594E+04    0.94633E-06   -0.21445E-04 12768   0.222E-02    0.224E-03
DAV: 185    -0.245580885827E+04   -0.23288E-05   -0.21443E-04 12768   0.218E-02    0.274E-03
DAV: 186    -0.245580885995E+04   -0.16854E-05   -0.23523E-04 12768   0.228E-02    0.207E-03
DAV: 187    -0.245580886249E+04   -0.25360E-05   -0.24170E-04 12768   0.241E-02    0.194E-03
DAV: 188    -0.245580885401E+04    0.84790E-05   -0.20139E-04 12768   0.219E-02    0.218E-03
DAV: 189    -0.245580885901E+04   -0.49978E-05   -0.17302E-04 12768   0.203E-02    0.238E-03
DAV: 190    -0.245580885458E+04    0.44322E-05   -0.15731E-04 12768   0.193E-02    0.251E-03
DAV: 191    -0.245580885761E+04   -0.30356E-05   -0.15477E-04 12768   0.197E-02    0.263E-03
DAV: 192    -0.245580885850E+04   -0.89107E-06   -0.17828E-04 12768   0.206E-02    0.241E-03
DAV: 193    -0.245580886031E+04   -0.18101E-05   -0.18442E-04 12768   0.212E-02    0.255E-03
DAV: 194    -0.245580886235E+04   -0.20361E-05   -0.20864E-04 12768   0.224E-02    0.233E-03
DAV: 195    -0.245580886073E+04    0.16157E-05   -0.22285E-04 12768   0.231E-02    0.285E-03
DAV: 196    -0.245580886719E+04   -0.64541E-05   -0.25797E-04 12768   0.249E-02    0.275E-03
DAV: 197    -0.245580886435E+04    0.28370E-05   -0.27640E-04 12768   0.260E-02    0.347E-03
DAV: 198    -0.245580887123E+04   -0.68771E-05   -0.30299E-04 12768   0.270E-02    0.266E-03
DAV: 199    -0.245580886578E+04    0.54505E-05   -0.32601E-04 12768   0.283E-02    0.359E-03
DAV: 200    -0.245580887168E+04   -0.59090E-05   -0.34711E-04 12768   0.290E-02
  19 F= -.24558089E+04 E0= -.24557781E+04  d E =-.395216E-03
 trial-energy change:   -0.000395  1 .order   -0.000437   -0.000523   -0.000351
 step:  14.4065(harm= 14.4065)  dis= 0.00825  next Energy= -2455.809273 (dE=-0.796E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580606683E+04    0.27990E-02   -0.12501E+00 13256   0.236E+00    0.222E-01
DAV:   2    -0.245580929944E+04   -0.32326E-02   -0.49510E-02 14120   0.493E-01    0.149E-01
DAV:   3    -0.245580924223E+04    0.57208E-04   -0.39410E-03 17992   0.141E-01    0.113E-01
DAV:   4    -0.245580929314E+04   -0.50909E-04   -0.16165E-03 15304   0.849E-02    0.868E-02
DAV:   5    -0.245580909877E+04    0.19437E-03   -0.86964E-04 14168   0.704E-02    0.466E-02
DAV:   6    -0.245580913631E+04   -0.37534E-04   -0.53572E-04 14576   0.502E-02    0.247E-02
DAV:   7    -0.245580913300E+04    0.33121E-05   -0.36207E-04 14408   0.340E-02    0.135E-02
DAV:   8    -0.245580912369E+04    0.93033E-05   -0.36992E-04 13376   0.331E-02    0.126E-02
DAV:   9    -0.245580910946E+04    0.14234E-04   -0.41492E-04 13088   0.366E-02    0.644E-03
DAV:  10    -0.245580910304E+04    0.64157E-05   -0.37849E-04 13304   0.311E-02    0.474E-03
DAV:  11    -0.245580909799E+04    0.50553E-05   -0.35856E-04 13016   0.294E-02    0.323E-03
DAV:  12    -0.245580910076E+04   -0.27690E-05   -0.38272E-04 13112   0.297E-02    0.179E-03
DAV:  13    -0.245580909710E+04    0.36529E-05   -0.39823E-04 12800   0.303E-02    0.146E-03
DAV:  14    -0.245580909858E+04   -0.14798E-05   -0.41907E-04 12824   0.311E-02    0.114E-03
DAV:  15    -0.245580909762E+04    0.96089E-06   -0.41440E-04 12768   0.307E-02    0.711E-04
DAV:  16    -0.245580909881E+04   -0.11911E-05   -0.43136E-04 12768   0.314E-02    0.473E-04
DAV:  17    -0.245580909643E+04    0.23837E-05   -0.42255E-04 12768   0.311E-02    0.360E-04
DAV:  18    -0.245580909849E+04   -0.20596E-05   -0.43244E-04 12768   0.313E-02    0.431E-04
DAV:  19    -0.245580909476E+04    0.37319E-05   -0.42130E-04 12768   0.309E-02    0.305E-04
DAV:  20    -0.245580909905E+04   -0.42871E-05   -0.42743E-04 12768   0.309E-02    0.308E-04
DAV:  21    -0.245580909435E+04    0.46920E-05   -0.42255E-04 12768   0.307E-02    0.402E-04
DAV:  22    -0.245580909894E+04   -0.45835E-05   -0.42657E-04 12768   0.306E-02    0.296E-04
DAV:  23    -0.245580909404E+04    0.48932E-05   -0.42973E-04 12768   0.306E-02    0.445E-04
DAV:  24    -0.245580909869E+04   -0.46420E-05   -0.43267E-04 12768   0.305E-02    0.274E-04
DAV:  25    -0.245580909407E+04    0.46131E-05   -0.43856E-04 12768   0.308E-02    0.509E-04
DAV:  26    -0.245580909836E+04   -0.42888E-05   -0.43247E-04 12768   0.305E-02    0.339E-04
DAV:  27    -0.245580909366E+04    0.47028E-05   -0.43624E-04 12768   0.308E-02    0.566E-04
DAV:  28    -0.245580909814E+04   -0.44862E-05   -0.42935E-04 12768   0.305E-02    0.445E-04
DAV:  29    -0.245580909309E+04    0.50564E-05   -0.42662E-04 12768   0.308E-02    0.516E-04
DAV:  30    -0.245580909781E+04   -0.47218E-05   -0.42253E-04 12768   0.302E-02    0.351E-04
DAV:  31    -0.245580909357E+04    0.42418E-05   -0.42318E-04 12768   0.308E-02    0.451E-04
DAV:  32    -0.245580909586E+04   -0.22877E-05   -0.39628E-04 12768   0.298E-02    0.401E-04
DAV:  33    -0.245580909269E+04    0.31657E-05   -0.38192E-04 12768   0.300E-02    0.326E-04
DAV:  34    -0.245580909685E+04   -0.41621E-05   -0.38369E-04 12768   0.291E-02    0.320E-04
DAV:  35    -0.245580909312E+04    0.37275E-05   -0.40981E-04 12768   0.301E-02    0.605E-04
DAV:  36    -0.245580909687E+04   -0.37419E-05   -0.40673E-04 12768   0.293E-02    0.545E-04
DAV:  37    -0.245580909333E+04    0.35354E-05   -0.40810E-04 12768   0.295E-02    0.437E-04
DAV:  38    -0.245580909617E+04   -0.28365E-05   -0.40229E-04 12768   0.290E-02    0.450E-04
DAV:  39    -0.245580909153E+04    0.46337E-05   -0.39166E-04 12768   0.288E-02    0.532E-04
DAV:  40    -0.245580909117E+04    0.36637E-06   -0.30561E-04 12768   0.276E-02    0.888E-04
DAV:  41    -0.245580908080E+04    0.10371E-04   -0.24634E-04 12768   0.244E-02    0.520E-04
DAV:  42    -0.245580909253E+04   -0.11737E-04   -0.24580E-04 12768   0.242E-02    0.471E-04
DAV:  43    -0.245580908418E+04    0.83531E-05   -0.25302E-04 12768   0.245E-02    0.461E-04
DAV:  44    -0.245580909556E+04   -0.11383E-04   -0.28401E-04 12768   0.258E-02    0.414E-04
DAV:  45    -0.245580909364E+04    0.19254E-05   -0.27629E-04 12768   0.258E-02    0.660E-04
DAV:  46    -0.245580909407E+04   -0.43696E-06   -0.27178E-04 12768   0.250E-02    0.359E-04
DAV:  47    -0.245580910033E+04   -0.62534E-05   -0.30525E-04 12768   0.280E-02    0.587E-04
DAV:  48    -0.245580909276E+04    0.75653E-05   -0.30928E-04 12768   0.268E-02    0.336E-04
DAV:  49    -0.245580910039E+04   -0.76313E-05   -0.30827E-04 12768   0.270E-02    0.985E-04
DAV:  50    -0.245580909366E+04    0.67290E-05   -0.31415E-04 12768   0.265E-02    0.494E-04
DAV:  51    -0.245580909779E+04   -0.41276E-05   -0.30304E-04 12768   0.261E-02    0.121E-03
DAV:  52    -0.245580910048E+04   -0.26882E-05   -0.32364E-04 12768   0.262E-02    0.738E-04
DAV:  53    -0.245580909451E+04    0.59658E-05   -0.31269E-04 12768   0.260E-02    0.113E-03
DAV:  54    -0.245580910392E+04   -0.94033E-05   -0.32910E-04 12768   0.262E-02    0.769E-04
DAV:  55    -0.245580909333E+04    0.10583E-04   -0.34614E-04 12768   0.272E-02    0.961E-04
DAV:  56    -0.245580910468E+04   -0.11350E-04   -0.35471E-04 12768   0.271E-02    0.732E-04
DAV:  57    -0.245580909471E+04    0.99712E-05   -0.39113E-04 12768   0.288E-02    0.114E-03
DAV:  58    -0.245580910663E+04   -0.11914E-04   -0.41197E-04 12768   0.293E-02    0.579E-04
DAV:  59    -0.245580909431E+04    0.12315E-04   -0.44004E-04 12768   0.308E-02    0.978E-04
DAV:  60    -0.245580910289E+04   -0.85733E-05   -0.41634E-04 12768   0.294E-02    0.749E-04
DAV:  61    -0.245580909512E+04    0.77683E-05   -0.46042E-04 12768   0.315E-02    0.776E-04
DAV:  62    -0.245580909224E+04    0.28753E-05   -0.34797E-04 12768   0.274E-02    0.357E-04
DAV:  63    -0.245580909314E+04   -0.89848E-06   -0.33042E-04 12768   0.267E-02    0.666E-04
DAV:  64    -0.245580909048E+04    0.26564E-05   -0.31031E-04 12768   0.263E-02    0.245E-04
DAV:  65    -0.245580909195E+04   -0.14695E-05   -0.28990E-04 12768   0.252E-02    0.276E-04
DAV:  66    -0.245580908827E+04    0.36879E-05   -0.27787E-04 12768   0.249E-02    0.352E-04
DAV:  67    -0.245580909093E+04   -0.26646E-05   -0.26958E-04 12768   0.246E-02    0.267E-04
DAV:  68    -0.245580908975E+04    0.11843E-05   -0.28639E-04 12768   0.257E-02    0.492E-04
DAV:  69    -0.245580909296E+04   -0.32172E-05   -0.28481E-04 12768   0.254E-02    0.637E-04
DAV:  70    -0.245580908886E+04    0.41039E-05   -0.29864E-04 12768   0.259E-02    0.650E-04
DAV:  71    -0.245580909337E+04   -0.45128E-05   -0.30055E-04 12768   0.259E-02    0.503E-04
DAV:  72    -0.245580909121E+04    0.21658E-05   -0.35335E-04 12768   0.280E-02    0.370E-04
DAV:  73    -0.245580909451E+04   -0.32999E-05   -0.35766E-04 12768   0.278E-02    0.177E-04
DAV:  74    -0.245580909609E+04   -0.15812E-05   -0.40299E-04 12768   0.296E-02    0.235E-04
DAV:  75    -0.245580909547E+04    0.62052E-06   -0.41080E-04 12768   0.297E-02    0.196E-04
DAV:  76    -0.245580910161E+04   -0.61389E-05   -0.45863E-04 12768   0.314E-02    0.204E-04
DAV:  77    -0.245580909614E+04    0.54709E-05   -0.47177E-04 12768   0.319E-02    0.232E-04
DAV:  78    -0.245580910357E+04   -0.74325E-05   -0.48904E-04 12768   0.323E-02    0.131E-04
DAV:  79    -0.245580909713E+04    0.64335E-05   -0.50332E-04 12768   0.332E-02    0.173E-04
DAV:  80    -0.245580910519E+04   -0.80574E-05   -0.51407E-04 12768   0.332E-02    0.268E-04
DAV:  81    -0.245580909742E+04    0.77729E-05   -0.51294E-04 12768   0.335E-02    0.154E-04
DAV:  82    -0.245580909868E+04   -0.12650E-05   -0.45661E-04 12768   0.315E-02    0.117E-04
DAV:  83    -0.245580909655E+04    0.21366E-05   -0.44322E-04 12768   0.314E-02    0.274E-04
DAV:  84    -0.245580909857E+04   -0.20174E-05   -0.44485E-04 12768   0.314E-02    0.105E-04
DAV:  85    -0.245580909698E+04    0.15899E-05   -0.44582E-04 12768   0.318E-02    0.186E-04
DAV:  86    -0.245580909778E+04   -0.80332E-06   -0.44529E-04 12768   0.315E-02    0.105E-04
DAV:  87    -0.245580909683E+04    0.94452E-06   -0.44171E-04 12768   0.316E-02    0.153E-04
DAV:  88    -0.245580909733E+04   -0.49892E-06   -0.44605E-04 12768   0.314E-02    0.106E-04
DAV:  89    -0.245580909778E+04   -0.45149E-06   -0.44962E-04 12768   0.316E-02    0.353E-04
DAV:  90    -0.245580909703E+04    0.75892E-06   -0.45287E-04 12768   0.316E-02    0.842E-05
DAV:  91    -0.245580909860E+04   -0.15717E-05   -0.45473E-04 12768   0.316E-02    0.450E-04
DAV:  92    -0.245580909704E+04    0.15597E-05   -0.46212E-04 12768   0.317E-02    0.767E-05
DAV:  93    -0.245580909896E+04   -0.19198E-05   -0.46102E-04 12768   0.316E-02    0.464E-04
DAV:  94    -0.245580909720E+04    0.17583E-05   -0.46837E-04 12768   0.316E-02    0.121E-04
DAV:  95    -0.245580909910E+04   -0.18990E-05   -0.46511E-04 12768   0.314E-02    0.420E-04
DAV:  96    -0.245580909754E+04    0.15543E-05   -0.47403E-04 12768   0.315E-02    0.159E-04
DAV:  97    -0.245580909966E+04   -0.21180E-05   -0.47552E-04 12768   0.314E-02    0.297E-04
DAV:  98    -0.245580909825E+04    0.14087E-05   -0.48848E-04 12768   0.318E-02    0.934E-05
DAV:  99    -0.245580909964E+04   -0.13862E-05   -0.48557E-04 12768   0.315E-02    0.292E-04
DAV: 100    -0.245580909856E+04    0.10764E-05   -0.49206E-04 12768   0.318E-02    0.116E-04
DAV: 101    -0.245580909946E+04   -0.89433E-06   -0.48678E-04 12768   0.315E-02    0.321E-04
DAV: 102    -0.245580909818E+04    0.12785E-05   -0.48684E-04 12768   0.316E-02    0.111E-04
DAV: 103    -0.245580909894E+04   -0.76472E-06   -0.47826E-04 12768   0.313E-02    0.263E-04
DAV: 104    -0.245580909887E+04    0.74499E-07   -0.49030E-04 12768   0.317E-02    0.762E-05
DAV: 105    -0.245580909877E+04    0.10063E-06   -0.48572E-04 12768   0.316E-02    0.213E-04
DAV: 106    -0.245580909956E+04   -0.79650E-06   -0.49591E-04 12768   0.319E-02    0.955E-05
DAV: 107    -0.245580909861E+04    0.95851E-06   -0.49029E-04 12768   0.318E-02    0.393E-04
DAV: 108    -0.245580909984E+04   -0.12360E-05   -0.49290E-04 12768   0.318E-02    0.226E-04
DAV: 109    -0.245580909803E+04    0.18084E-05   -0.48318E-04 12768   0.316E-02    0.366E-04
DAV: 110    -0.245580909938E+04   -0.13418E-05   -0.48062E-04 12768   0.314E-02    0.181E-04
DAV: 111    -0.245580909661E+04    0.27668E-05   -0.46032E-04 12768   0.310E-02    0.386E-04
DAV: 112    -0.245580909882E+04   -0.22063E-05   -0.45415E-04 12768   0.306E-02    0.362E-04
DAV: 113    -0.245580909621E+04    0.26031E-05   -0.44595E-04 12768   0.305E-02    0.509E-04
DAV: 114    -0.245580909854E+04   -0.23245E-05   -0.44300E-04 12768   0.303E-02    0.414E-04
DAV: 115    -0.245580909608E+04    0.24538E-05   -0.44036E-04 12768   0.303E-02    0.534E-04
DAV: 116    -0.245580909833E+04   -0.22474E-05   -0.44023E-04 12768   0.302E-02    0.388E-04
DAV: 117    -0.245580909621E+04    0.21164E-05   -0.44065E-04 12768   0.303E-02    0.501E-04
DAV: 118    -0.245580909844E+04   -0.22298E-05   -0.44435E-04 12768   0.304E-02    0.301E-04
DAV: 119    -0.245580909596E+04    0.24832E-05   -0.44142E-04 12768   0.304E-02    0.330E-04
DAV: 120    -0.245580909798E+04   -0.20189E-05   -0.44066E-04 12768   0.302E-02    0.163E-04
DAV: 121    -0.245580909605E+04    0.19279E-05   -0.44090E-04 12768   0.303E-02    0.279E-04
DAV: 122    -0.245580909758E+04   -0.15297E-05   -0.43914E-04 12768   0.302E-02    0.136E-04
DAV: 123    -0.245580909591E+04    0.16675E-05   -0.43673E-04 12768   0.301E-02    0.248E-04
DAV: 124    -0.245580909730E+04   -0.13859E-05   -0.43614E-04 12768   0.301E-02    0.143E-04
DAV: 125    -0.245580909591E+04    0.13933E-05   -0.43474E-04 12768   0.300E-02    0.220E-04
DAV: 126    -0.245580909728E+04   -0.13690E-05   -0.43731E-04 12768   0.300E-02    0.123E-04
DAV: 127    -0.245580909595E+04    0.13231E-05   -0.43703E-04 12768   0.300E-02    0.116E-04
DAV: 128    -0.245580909713E+04   -0.11746E-05   -0.43930E-04 12768   0.301E-02    0.767E-05
DAV: 129    -0.245580909585E+04    0.12761E-05   -0.43589E-04 12768   0.299E-02    0.103E-04
DAV: 130    -0.245580909693E+04   -0.10747E-05   -0.43657E-04 12768   0.300E-02    0.845E-05
DAV: 131    -0.245580909570E+04    0.12234E-05   -0.43247E-04 12768   0.298E-02    0.848E-05
DAV: 132    -0.245580909679E+04   -0.10867E-05   -0.43410E-04 12768   0.299E-02    0.738E-05
DAV: 133    -0.245580909560E+04    0.11849E-05   -0.43065E-04 12768   0.297E-02    0.671E-05
DAV: 134    -0.245580909668E+04   -0.10736E-05   -0.43241E-04 12768   0.298E-02    0.740E-05
DAV: 135    -0.245580909556E+04    0.11155E-05   -0.42934E-04 12768   0.297E-02    0.622E-05
DAV: 136    -0.245580909658E+04   -0.10165E-05   -0.43096E-04 12768   0.297E-02    0.723E-05
DAV: 137    -0.245580909560E+04    0.97961E-06   -0.42895E-04 12768   0.296E-02    0.613E-05
DAV: 138    -0.245580909658E+04   -0.98224E-06   -0.43181E-04 12768   0.297E-02    0.688E-05
DAV: 139    -0.245580909558E+04    0.99657E-06   -0.42887E-04 12768   0.296E-02    0.610E-05
DAV: 140    -0.245580909649E+04   -0.91054E-06   -0.43076E-04 12768   0.297E-02    0.726E-05
DAV: 141    -0.245580909553E+04    0.96531E-06   -0.42728E-04 12768   0.296E-02    0.618E-05
DAV: 142    -0.245580909622E+04   -0.69250E-06   -0.42752E-04 12768   0.296E-02    0.648E-05
DAV: 143    -0.245580909549E+04    0.73323E-06   -0.42417E-04 12768   0.294E-02    0.608E-05
DAV: 144    -0.245580909617E+04   -0.67965E-06   -0.42652E-04 12768   0.295E-02    0.824E-05
DAV: 145    -0.245580909550E+04    0.66640E-06   -0.42376E-04 12768   0.294E-02    0.618E-05
DAV: 146    -0.245580909615E+04   -0.64765E-06   -0.42650E-04 12768   0.295E-02    0.811E-05
DAV: 147    -0.245580909578E+04    0.37464E-06   -0.42697E-04 12768   0.295E-02    0.103E-04
DAV: 148    -0.245580909624E+04   -0.46004E-06   -0.43148E-04 12768   0.296E-02    0.679E-05
DAV: 149    -0.245580909575E+04    0.48995E-06   -0.42796E-04 12768   0.295E-02    0.857E-05
DAV: 150    -0.245580909614E+04   -0.39600E-06   -0.42984E-04 12768   0.296E-02    0.721E-05
DAV: 151    -0.245580909572E+04    0.42303E-06   -0.42639E-04 12768   0.294E-02    0.881E-05
DAV: 152    -0.245580909596E+04   -0.24631E-06   -0.42761E-04 12768   0.295E-02    0.731E-05
DAV: 153    -0.245580909568E+04    0.28325E-06   -0.42409E-04 12768   0.293E-02    0.835E-05
DAV: 154    -0.245580909582E+04   -0.13415E-06   -0.42551E-04 12768   0.294E-02    0.888E-05
DAV: 155    -0.245580909559E+04    0.22598E-06   -0.42113E-04 12768   0.292E-02    0.669E-05
DAV: 156    -0.245580909562E+04   -0.34226E-07   -0.42215E-04 12768   0.293E-02    0.999E-05
DAV: 157    -0.245580909548E+04    0.13957E-06   -0.41758E-04 12768   0.291E-02    0.612E-05
DAV: 158    -0.245580909539E+04    0.89007E-07   -0.41807E-04 12768   0.291E-02    0.135E-04
DAV: 159    -0.245580909534E+04    0.52118E-07   -0.41278E-04 12768   0.289E-02    0.746E-05
DAV: 160    -0.245580909510E+04    0.24324E-06   -0.41270E-04 12768   0.289E-02    0.170E-04
DAV: 161    -0.245580909512E+04   -0.22941E-07   -0.40664E-04 12768   0.287E-02    0.980E-05
DAV: 162    -0.245580909497E+04    0.15191E-06   -0.40854E-04 12768   0.288E-02    0.195E-04
DAV: 163    -0.245580909500E+04   -0.32378E-07   -0.40359E-04 12768   0.285E-02    0.102E-04
DAV: 164    -0.245580909484E+04    0.16170E-06   -0.40579E-04 12768   0.287E-02    0.202E-04
DAV: 165    -0.245580909491E+04   -0.71748E-07   -0.40128E-04 12768   0.284E-02    0.111E-04
DAV: 166    -0.245580909475E+04    0.16404E-06   -0.40378E-04 12768   0.286E-02    0.205E-04
DAV: 167    -0.245580909499E+04   -0.23835E-06   -0.40104E-04 12768   0.284E-02    0.836E-05
DAV: 168    -0.245580909483E+04    0.15827E-06   -0.40596E-04 12768   0.286E-02    0.163E-04
DAV: 169    -0.245580909493E+04   -0.99186E-07   -0.40195E-04 12768   0.283E-02    0.852E-05
DAV: 170    -0.245580909475E+04    0.18007E-06   -0.40472E-04 12768   0.285E-02    0.168E-04
DAV: 171    -0.245580909488E+04   -0.13343E-06   -0.40070E-04 12768   0.282E-02    0.874E-05
DAV: 172    -0.245580909475E+04    0.13328E-06   -0.40447E-04 12768   0.284E-02    0.128E-04
DAV: 173    -0.245580909497E+04   -0.21861E-06   -0.40224E-04 12768   0.282E-02    0.733E-05
DAV: 174    -0.245580909471E+04    0.26012E-06   -0.40538E-04 12768   0.284E-02    0.139E-04
DAV: 175    -0.245580909499E+04   -0.27920E-06   -0.40220E-04 12768   0.281E-02    0.938E-05
DAV: 176    -0.245580909476E+04    0.22659E-06   -0.40601E-04 12768   0.283E-02    0.141E-04
DAV: 177    -0.245580909507E+04   -0.31509E-06   -0.40349E-04 12768   0.280E-02    0.113E-04
DAV: 178    -0.245580909483E+04    0.24867E-06   -0.40740E-04 12768   0.282E-02    0.145E-04
DAV: 179    -0.245580909522E+04   -0.39616E-06   -0.40573E-04 12768   0.280E-02    0.157E-04
DAV: 180    -0.245580909501E+04    0.21389E-06   -0.41053E-04 12768   0.282E-02    0.133E-04
DAV: 181    -0.245580909568E+04   -0.66874E-06   -0.41307E-04 12768   0.281E-02    0.191E-04
DAV: 182    -0.245580909527E+04    0.40366E-06   -0.41869E-04 12768   0.284E-02    0.845E-05
DAV: 183    -0.245580909653E+04   -0.12571E-05   -0.42628E-04 12768   0.285E-02    0.184E-04
DAV: 184    -0.245580909589E+04    0.63860E-06   -0.43587E-04 12768   0.289E-02    0.743E-05
DAV: 185    -0.245580909771E+04   -0.18211E-05   -0.44701E-04 12768   0.292E-02    0.178E-04
DAV: 186    -0.245580909656E+04    0.11512E-05   -0.45714E-04 12768   0.296E-02    0.770E-05
DAV: 187    -0.245580909892E+04   -0.23629E-05   -0.46814E-04 12768   0.299E-02    0.101E-04
DAV: 188    -0.245580909707E+04    0.18515E-05   -0.47713E-04 12768   0.302E-02    0.129E-04
DAV: 189    -0.245580909949E+04   -0.24135E-05   -0.48080E-04 12768   0.303E-02    0.119E-04
DAV: 190    -0.245580909724E+04    0.22498E-05   -0.48510E-04 12768   0.305E-02    0.120E-04
DAV: 191    -0.245580909989E+04   -0.26498E-05   -0.48711E-04 12768   0.305E-02    0.132E-04
DAV: 192    -0.245580909726E+04    0.26220E-05   -0.48952E-04 12768   0.307E-02    0.173E-04
DAV: 193    -0.245580910021E+04   -0.29436E-05   -0.49132E-04 12768   0.307E-02    0.106E-04
DAV: 194    -0.245580909723E+04    0.29807E-05   -0.49263E-04 12768   0.308E-02    0.178E-04
DAV: 195    -0.245580910042E+04   -0.31893E-05   -0.49374E-04 12768   0.308E-02    0.118E-04
DAV: 196    -0.245580909719E+04    0.32308E-05   -0.49425E-04 12768   0.308E-02    0.193E-04
DAV: 197    -0.245580910057E+04   -0.33850E-05   -0.49516E-04 12768   0.309E-02    0.128E-04
DAV: 198    -0.245580909708E+04    0.34921E-05   -0.49435E-04 12768   0.308E-02    0.184E-04
DAV: 199    -0.245580910066E+04   -0.35771E-05   -0.49497E-04 12768   0.309E-02    0.132E-04
DAV: 200    -0.245580909702E+04    0.36391E-05   -0.49427E-04 12768   0.308E-02
  20 F= -.24558091E+04 E0= -.24557783E+04  d E =-.620548E-03
 curvature: -18.96 expect dE=-0.484E-02 dE for cont linesearch -0.688E-07
 trial: gam= 2.42857 g(F)=  0.255E-03 g(S)=  0.000E+00 ort =-0.103E-05 (trialstep = 0.986E+00)
 search vector abs. value=  0.197E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580913247E+04   -0.31813E-04   -0.89866E-02 13024   0.596E-01    0.557E-02
DAV:   2    -0.245580938566E+04   -0.25319E-03   -0.37040E-03 13480   0.134E-01    0.339E-02
DAV:   3    -0.245580936398E+04    0.21673E-04   -0.80148E-04 15328   0.552E-02    0.265E-02
DAV:   4    -0.245580939965E+04   -0.35671E-04   -0.62870E-04 13696   0.437E-02    0.213E-02
DAV:   5    -0.245580936721E+04    0.32444E-04   -0.53846E-04 13680   0.383E-02    0.972E-03
DAV:   6    -0.245580938134E+04   -0.14130E-04   -0.49372E-04 13216   0.357E-02    0.616E-03
DAV:   7    -0.245580939192E+04   -0.10578E-04   -0.48455E-04 13232   0.326E-02    0.389E-03
DAV:   8    -0.245580938398E+04    0.79421E-05   -0.50527E-04 13144   0.320E-02    0.291E-03
DAV:   9    -0.245580938529E+04   -0.13098E-05   -0.52030E-04 13200   0.324E-02    0.191E-03
DAV:  10    -0.245580938226E+04    0.30255E-05   -0.51614E-04 12952   0.317E-02    0.121E-03
DAV:  11    -0.245580938468E+04   -0.24249E-05   -0.52452E-04 12960   0.321E-02    0.960E-04
DAV:  12    -0.245580938023E+04    0.44539E-05   -0.51671E-04 12816   0.316E-02    0.619E-04
DAV:  13    -0.245580938403E+04   -0.37979E-05   -0.51666E-04 12768   0.317E-02    0.507E-04
DAV:  14    -0.245580937923E+04    0.48024E-05   -0.51419E-04 12768   0.315E-02    0.472E-04
DAV:  15    -0.245580938412E+04   -0.48905E-05   -0.52004E-04 12768   0.318E-02    0.428E-04
DAV:  16    -0.245580937828E+04    0.58371E-05   -0.51507E-04 12768   0.315E-02    0.390E-04
DAV:  17    -0.245580938277E+04   -0.44897E-05   -0.51382E-04 12768   0.316E-02    0.221E-04
DAV:  18    -0.245580937735E+04    0.54160E-05   -0.50787E-04 12768   0.313E-02    0.221E-04
DAV:  19    -0.245580938210E+04   -0.47436E-05   -0.50673E-04 12768   0.315E-02    0.242E-04
DAV:  20    -0.245580937667E+04    0.54274E-05   -0.50358E-04 12768   0.312E-02    0.266E-04
DAV:  21    -0.245580938117E+04   -0.45020E-05   -0.49958E-04 12768   0.313E-02    0.134E-04
DAV:  22    -0.245580937606E+04    0.51080E-05   -0.49482E-04 12768   0.310E-02    0.262E-04
DAV:  23    -0.245580938054E+04   -0.44780E-05   -0.49364E-04 12768   0.311E-02    0.142E-04
DAV:  24    -0.245580937574E+04    0.48016E-05   -0.48850E-04 12768   0.308E-02    0.279E-04
DAV:  25    -0.245580938010E+04   -0.43603E-05   -0.48713E-04 12768   0.309E-02    0.156E-04
DAV:  26    -0.245580937536E+04    0.47363E-05   -0.48061E-04 12768   0.305E-02    0.248E-04
DAV:  27    -0.245580938036E+04   -0.49942E-05   -0.48748E-04 12768   0.308E-02    0.163E-04
DAV:  28    -0.245580937545E+04    0.49096E-05   -0.48596E-04 12768   0.307E-02    0.289E-04
DAV:  29    -0.245580938014E+04   -0.46889E-05   -0.48656E-04 12768   0.308E-02    0.205E-04
DAV:  30    -0.245580937561E+04    0.45313E-05   -0.48541E-04 12768   0.306E-02    0.287E-04
DAV:  31    -0.245580937819E+04   -0.25830E-05   -0.46054E-04 12768   0.302E-02    0.336E-04
DAV:  32    -0.245580937539E+04    0.28037E-05   -0.45692E-04 12768   0.299E-02    0.328E-04
DAV:  33    -0.245580937893E+04   -0.35490E-05   -0.47454E-04 12768   0.304E-02    0.236E-04
DAV:  34    -0.245580937670E+04    0.22383E-05   -0.48226E-04 12768   0.305E-02    0.471E-04
DAV:  35    -0.245580937849E+04   -0.17964E-05   -0.47716E-04 12768   0.306E-02    0.475E-04
DAV:  36    -0.245580937623E+04    0.22601E-05   -0.47071E-04 12768   0.302E-02    0.331E-04
DAV:  37    -0.245580937808E+04   -0.18451E-05   -0.47230E-04 12768   0.304E-02    0.452E-04
DAV:  38    -0.245580937657E+04    0.15067E-05   -0.47015E-04 12768   0.302E-02    0.296E-04
DAV:  39    -0.245580937863E+04   -0.20596E-05   -0.48175E-04 12768   0.307E-02    0.495E-04
DAV:  40    -0.245580937708E+04    0.15460E-05   -0.48103E-04 12768   0.305E-02    0.281E-04
DAV:  41    -0.245580937860E+04   -0.15108E-05   -0.48746E-04 12768   0.310E-02    0.534E-04
DAV:  42    -0.245580937737E+04    0.12224E-05   -0.48527E-04 12768   0.307E-02    0.236E-04
DAV:  43    -0.245580937871E+04   -0.13376E-05   -0.49181E-04 12768   0.312E-02    0.551E-04
DAV:  44    -0.245580937773E+04    0.98061E-06   -0.48986E-04 12768   0.309E-02    0.230E-04
DAV:  45    -0.245580937895E+04   -0.12228E-05   -0.49795E-04 12768   0.314E-02    0.581E-04
DAV:  46    -0.245580937801E+04    0.94494E-06   -0.49516E-04 12768   0.311E-02    0.232E-04
DAV:  47    -0.245580937902E+04   -0.10145E-05   -0.49661E-04 12768   0.314E-02    0.698E-04
DAV:  48    -0.245580937792E+04    0.11066E-05   -0.48954E-04 12768   0.310E-02    0.217E-04
DAV:  49    -0.245580937911E+04   -0.11900E-05   -0.49886E-04 12768   0.315E-02    0.632E-04
DAV:  50    -0.245580937822E+04    0.88700E-06   -0.49652E-04 12768   0.312E-02    0.220E-04
DAV:  51    -0.245580937951E+04   -0.12883E-05   -0.50635E-04 12768   0.317E-02    0.592E-04
DAV:  52    -0.245580937818E+04    0.13287E-05   -0.50127E-04 12768   0.313E-02    0.189E-04
DAV:  53    -0.245580937997E+04   -0.17964E-05   -0.51201E-04 12768   0.318E-02    0.493E-04
DAV:  54    -0.245580937776E+04    0.22128E-05   -0.50446E-04 12768   0.314E-02    0.172E-04
DAV:  55    -0.245580938085E+04   -0.30871E-05   -0.51793E-04 12768   0.319E-02    0.318E-04
DAV:  56    -0.245580937721E+04    0.36431E-05   -0.49799E-04 12768   0.315E-02    0.425E-04
DAV:  57    -0.245580938307E+04   -0.58662E-05   -0.50602E-04 12768   0.317E-02    0.384E-04
DAV:  58    -0.245580937900E+04    0.40758E-05   -0.48142E-04 12768   0.313E-02    0.719E-04
DAV:  59    -0.245580938312E+04   -0.41206E-05   -0.45790E-04 12768   0.304E-02    0.762E-04
DAV:  60    -0.245580938359E+04   -0.46905E-06   -0.41191E-04 12768   0.293E-02    0.897E-04
DAV:  61    -0.245580938280E+04    0.78414E-06   -0.31567E-04 12768   0.262E-02    0.152E-03
DAV:  62    -0.245580938638E+04   -0.35815E-05   -0.20599E-04 12768   0.211E-02    0.140E-03
DAV:  63    -0.245580937302E+04    0.13366E-04   -0.12925E-04 12768   0.171E-02    0.166E-03
DAV:  64    -0.245580937533E+04   -0.23147E-05   -0.91321E-05 12768   0.143E-02    0.167E-03
DAV:  65    -0.245580936153E+04    0.13807E-04   -0.65995E-05 12768   0.126E-02    0.227E-03
DAV:  66    -0.245580935096E+04    0.10563E-04   -0.43363E-05 12768   0.999E-03    0.282E-03
DAV:  67    -0.245580934597E+04    0.49894E-05   -0.32830E-05 12816   0.857E-03    0.327E-03
DAV:  68    -0.245580934410E+04    0.18733E-05   -0.29403E-05 12776   0.826E-03    0.344E-03
DAV:  69    -0.245580934191E+04    0.21848E-05   -0.20767E-05 12680   0.667E-03    0.359E-03
DAV:  70    -0.245580934021E+04    0.17073E-05   -0.16212E-05 12592   0.606E-03    0.356E-03
DAV:  71    -0.245580934219E+04   -0.19809E-05   -0.12018E-05 12320   0.514E-03    0.364E-03
DAV:  72    -0.245580935332E+04   -0.11131E-04   -0.15274E-04 12768   0.205E-02    0.180E-03
DAV:  73    -0.245580938868E+04   -0.35356E-04   -0.14640E-04 12768   0.197E-02    0.127E-03
DAV:  74    -0.245580936096E+04    0.27715E-04   -0.10829E-04 12768   0.163E-02    0.205E-03
DAV:  75    -0.245580938000E+04   -0.19037E-04   -0.10317E-04 12768   0.159E-02    0.171E-03
DAV:  76    -0.245580936346E+04    0.16541E-04   -0.10369E-04 12768   0.157E-02    0.186E-03
DAV:  77    -0.245580936879E+04   -0.53369E-05   -0.12838E-04 12768   0.182E-02    0.751E-04
DAV:  78    -0.245580938151E+04   -0.12720E-04   -0.11550E-04 12768   0.167E-02    0.169E-03
DAV:  79    -0.245580938177E+04   -0.25197E-06   -0.88247E-05 12768   0.142E-02    0.165E-03
DAV:  80    -0.245580937229E+04    0.94744E-05   -0.59865E-05 12768   0.120E-02    0.213E-03
DAV:  81    -0.245580936592E+04    0.63683E-05   -0.33973E-05 12768   0.885E-03    0.221E-03
DAV:  82    -0.245580936522E+04    0.70345E-06   -0.42296E-04 12768   0.352E-02    0.442E-04
DAV:  83    -0.245580939142E+04   -0.26199E-04   -0.38967E-04 12768   0.318E-02    0.143E-03
DAV:  84    -0.245580936978E+04    0.21634E-04   -0.35323E-04 12768   0.288E-02    0.213E-03
DAV:  85    -0.245580938722E+04   -0.17433E-04   -0.35136E-04 12768   0.293E-02    0.145E-03
DAV:  86    -0.245580937286E+04    0.14357E-04   -0.34933E-04 12768   0.283E-02    0.257E-03
DAV:  87    -0.245580937247E+04    0.39161E-06   -0.24395E-04 12768   0.237E-02    0.170E-03
DAV:  88    -0.245580937233E+04    0.13586E-06   -0.23810E-04 12768   0.227E-02    0.309E-03
DAV:  89    -0.245580937375E+04   -0.14139E-05   -0.24113E-04 12768   0.230E-02    0.276E-03
DAV:  90    -0.245580936798E+04    0.57667E-05   -0.24945E-04 12768   0.232E-02    0.289E-03
DAV:  91    -0.245580936830E+04   -0.32143E-06   -0.25421E-04 12768   0.230E-02    0.316E-03
DAV:  92    -0.245580936305E+04    0.52522E-05   -0.24898E-04 12768   0.229E-02    0.333E-03
DAV:  93    -0.245580936777E+04   -0.47227E-05   -0.25552E-04 12768   0.230E-02    0.309E-03
DAV:  94    -0.245580936423E+04    0.35462E-05   -0.26823E-04 12768   0.238E-02    0.292E-03
DAV:  95    -0.245580936886E+04   -0.46319E-05   -0.27194E-04 12768   0.237E-02    0.316E-03
DAV:  96    -0.245580936400E+04    0.48570E-05   -0.27455E-04 12768   0.240E-02    0.293E-03
DAV:  97    -0.245580936901E+04   -0.50072E-05   -0.28923E-04 12768   0.246E-02    0.346E-03
DAV:  98    -0.245580936273E+04    0.62779E-05   -0.27903E-04 12768   0.242E-02    0.325E-03
DAV:  99    -0.245580936657E+04   -0.38398E-05   -0.26994E-04 12768   0.237E-02    0.371E-03
DAV: 100    -0.245580936143E+04    0.51434E-05   -0.26542E-04 12768   0.238E-02    0.355E-03
DAV: 101    -0.245580936551E+04   -0.40877E-05   -0.25764E-04 12768   0.232E-02    0.389E-03
DAV: 102    -0.245580936292E+04    0.25963E-05   -0.26877E-04 12768   0.241E-02    0.326E-03
DAV: 103    -0.245580936992E+04   -0.69983E-05   -0.27792E-04 12768   0.241E-02    0.349E-03
DAV: 104    -0.245580936506E+04    0.48600E-05   -0.28576E-04 12768   0.245E-02    0.313E-03
DAV: 105    -0.245580937133E+04   -0.62713E-05   -0.28394E-04 12768   0.242E-02    0.369E-03
DAV: 106    -0.245580936586E+04    0.54654E-05   -0.28986E-04 12768   0.247E-02    0.312E-03
DAV: 107    -0.245580937262E+04   -0.67591E-05   -0.28918E-04 12768   0.244E-02    0.360E-03
DAV: 108    -0.245580936758E+04    0.50400E-05   -0.30056E-04 12768   0.251E-02    0.287E-03
DAV: 109    -0.245580937423E+04   -0.66480E-05   -0.30471E-04 12768   0.250E-02    0.341E-03
DAV: 110    -0.245580936780E+04    0.64309E-05   -0.30777E-04 12768   0.253E-02    0.286E-03
DAV: 111    -0.245580937460E+04   -0.68000E-05   -0.30592E-04 12768   0.250E-02    0.345E-03
DAV: 112    -0.245580937336E+04    0.12344E-05   -0.35841E-04 12768   0.280E-02    0.239E-03
DAV: 113    -0.245580938293E+04   -0.95717E-05   -0.35296E-04 12768   0.269E-02    0.317E-03
DAV: 114    -0.245580937544E+04    0.74958E-05   -0.35065E-04 12768   0.272E-02    0.261E-03
DAV: 115    -0.245580938402E+04   -0.85834E-05   -0.32919E-04 12768   0.260E-02    0.371E-03
DAV: 116    -0.245580937505E+04    0.89693E-05   -0.34007E-04 12768   0.270E-02    0.250E-03
DAV: 117    -0.245580938222E+04   -0.71628E-05   -0.32687E-04 12768   0.261E-02    0.342E-03
DAV: 118    -0.245580937517E+04    0.70465E-05   -0.32897E-04 12768   0.265E-02    0.267E-03
DAV: 119    -0.245580938347E+04   -0.83004E-05   -0.32615E-04 12768   0.260E-02    0.343E-03
DAV: 120    -0.245580937514E+04    0.83326E-05   -0.33682E-04 12768   0.268E-02    0.277E-03
DAV: 121    -0.245580938338E+04   -0.82397E-05   -0.32827E-04 12768   0.261E-02    0.339E-03
DAV: 122    -0.245580937527E+04    0.81045E-05   -0.32290E-04 12768   0.262E-02    0.299E-03
DAV: 123    -0.245580938392E+04   -0.86443E-05   -0.32036E-04 12768   0.258E-02    0.345E-03
DAV: 124    -0.245580937497E+04    0.89445E-05   -0.28449E-04 12768   0.248E-02    0.370E-03
DAV: 125    -0.245580937775E+04   -0.27796E-05   -0.26892E-04 12768   0.239E-02    0.367E-03
DAV: 126    -0.245580937137E+04    0.63856E-05   -0.25631E-04 12768   0.235E-02    0.384E-03
DAV: 127    -0.245580937669E+04   -0.53256E-05   -0.29819E-04 12768   0.261E-02    0.236E-03
DAV: 128    -0.245580938092E+04   -0.42262E-05   -0.30165E-04 12768   0.261E-02    0.325E-03
DAV: 129    -0.245580937671E+04    0.42071E-05   -0.30807E-04 12768   0.259E-02    0.266E-03
DAV: 130    -0.245580937942E+04   -0.27109E-05   -0.30850E-04 12768   0.258E-02    0.335E-03
DAV: 131    -0.245580937684E+04    0.25851E-05   -0.31212E-04 12768   0.259E-02    0.294E-03
DAV: 132    -0.245580937845E+04   -0.16130E-05   -0.32013E-04 12768   0.261E-02    0.312E-03
DAV: 133    -0.245580937859E+04   -0.13802E-06   -0.33955E-04 12768   0.269E-02    0.273E-03
DAV: 134    -0.245580937924E+04   -0.65094E-06   -0.34634E-04 12768   0.271E-02    0.310E-03
DAV: 135    -0.245580937900E+04    0.24339E-06   -0.35278E-04 12768   0.274E-02    0.267E-03
DAV: 136    -0.245580937965E+04   -0.65062E-06   -0.35416E-04 12768   0.273E-02    0.303E-03
DAV: 137    -0.245580938142E+04   -0.17752E-05   -0.38569E-04 12768   0.288E-02    0.181E-03
DAV: 138    -0.245580937819E+04    0.32330E-05   -0.39858E-04 12768   0.293E-02    0.251E-03
DAV: 139    -0.245580938538E+04   -0.71916E-05   -0.40613E-04 12768   0.294E-02    0.185E-03
DAV: 140    -0.245580938097E+04    0.44126E-05   -0.40753E-04 12768   0.293E-02    0.245E-03
DAV: 141    -0.245580938437E+04   -0.34072E-05   -0.40720E-04 12768   0.293E-02    0.179E-03
DAV: 142    -0.245580938004E+04    0.43362E-05   -0.40093E-04 12768   0.291E-02    0.198E-03
DAV: 143    -0.245580938138E+04   -0.13415E-05   -0.39994E-04 12768   0.290E-02    0.157E-03
DAV: 144    -0.245580937979E+04    0.15933E-05   -0.40087E-04 12768   0.290E-02    0.160E-03
DAV: 145    -0.245580937979E+04   -0.17753E-08   -0.40120E-04 12768   0.290E-02    0.147E-03
DAV: 146    -0.245580937985E+04   -0.58179E-07   -0.39615E-04 12768   0.286E-02    0.146E-03
DAV: 147    -0.245580938006E+04   -0.21802E-06   -0.40192E-04 12768   0.291E-02    0.154E-03
DAV: 148    -0.245580938034E+04   -0.28026E-06   -0.39673E-04 12768   0.285E-02    0.153E-03
DAV: 149    -0.245580937996E+04    0.38341E-06   -0.39627E-04 12768   0.288E-02    0.167E-03
DAV: 150    -0.245580938082E+04   -0.85684E-06   -0.38807E-04 12768   0.282E-02    0.146E-03
DAV: 151    -0.245580937904E+04    0.17807E-05   -0.39117E-04 12768   0.286E-02    0.151E-03
DAV: 152    -0.245580938018E+04   -0.11430E-05   -0.39152E-04 12768   0.282E-02    0.137E-03
DAV: 153    -0.245580937936E+04    0.81683E-06   -0.40821E-04 12768   0.291E-02    0.118E-03
DAV: 154    -0.245580937984E+04   -0.48045E-06   -0.41793E-04 12768   0.291E-02    0.843E-04
DAV: 155    -0.245580937867E+04    0.11695E-05   -0.42867E-04 12768   0.297E-02    0.777E-04
DAV: 156    -0.245580937978E+04   -0.11008E-05   -0.43494E-04 12768   0.295E-02    0.805E-04
DAV: 157    -0.245580937932E+04    0.45207E-06   -0.44973E-04 12768   0.303E-02    0.647E-04
DAV: 158    -0.245580938034E+04   -0.10215E-05   -0.46600E-04 12768   0.305E-02    0.747E-04
DAV: 159    -0.245580938087E+04   -0.52882E-06   -0.48839E-04 12768   0.313E-02    0.494E-04
DAV: 160    -0.245580938104E+04   -0.16687E-06   -0.50375E-04 12768   0.315E-02    0.581E-04
DAV: 161    -0.245580938231E+04   -0.12683E-05   -0.52576E-04 12768   0.323E-02    0.485E-04
DAV: 162    -0.245580937963E+04    0.26806E-05   -0.52883E-04 12768   0.323E-02    0.302E-04
DAV: 163    -0.245580938138E+04   -0.17516E-05   -0.52896E-04 12768   0.325E-02    0.226E-04
DAV: 164    -0.245580937867E+04    0.27077E-05   -0.52055E-04 12768   0.320E-02    0.139E-04
DAV: 165    -0.245580938163E+04   -0.29615E-05   -0.52276E-04 12768   0.323E-02    0.432E-04
DAV: 166    -0.245580937823E+04    0.34083E-05   -0.51591E-04 12768   0.321E-02    0.109E-04
DAV: 167    -0.245580937952E+04   -0.12985E-05   -0.49587E-04 12768   0.317E-02    0.192E-04
DAV: 168    -0.245580937735E+04    0.21762E-05   -0.48643E-04 12768   0.312E-02    0.298E-04
DAV: 169    -0.245580937980E+04   -0.24510E-05   -0.49404E-04 12768   0.316E-02    0.307E-04
DAV: 170    -0.245580937704E+04    0.27632E-05   -0.48721E-04 12768   0.313E-02    0.349E-04
DAV: 171    -0.245580938017E+04   -0.31346E-05   -0.49448E-04 12768   0.317E-02    0.320E-04
DAV: 172    -0.245580937680E+04    0.33716E-05   -0.48878E-04 12768   0.313E-02    0.328E-04
DAV: 173    -0.245580938003E+04   -0.32348E-05   -0.49093E-04 12768   0.314E-02    0.370E-04
DAV: 174    -0.245580937672E+04    0.33107E-05   -0.48732E-04 12768   0.311E-02    0.286E-04
DAV: 175    -0.245580938031E+04   -0.35851E-05   -0.49367E-04 12768   0.314E-02    0.375E-04
DAV: 176    -0.245580937680E+04    0.35072E-05   -0.49157E-04 12768   0.311E-02    0.254E-04
DAV: 177    -0.245580938052E+04   -0.37202E-05   -0.49760E-04 12768   0.313E-02    0.285E-04
DAV: 178    -0.245580937699E+04    0.35289E-05   -0.49707E-04 12768   0.311E-02    0.219E-04
DAV: 179    -0.245580938051E+04   -0.35156E-05   -0.50046E-04 12768   0.312E-02    0.225E-04
DAV: 180    -0.245580937730E+04    0.32112E-05   -0.50052E-04 12768   0.310E-02    0.166E-04
DAV: 181    -0.245580938048E+04   -0.31843E-05   -0.50386E-04 12768   0.312E-02    0.179E-04
DAV: 182    -0.245580937762E+04    0.28587E-05   -0.50382E-04 12768   0.310E-02    0.136E-04
DAV: 183    -0.245580938044E+04   -0.28185E-05   -0.50713E-04 12768   0.312E-02    0.157E-04
DAV: 184    -0.245580937784E+04    0.25955E-05   -0.50580E-04 12768   0.310E-02    0.119E-04
DAV: 185    -0.245580938041E+04   -0.25618E-05   -0.50946E-04 12768   0.312E-02    0.133E-04
DAV: 186    -0.245580937795E+04    0.24544E-05   -0.50677E-04 12768   0.310E-02    0.114E-04
DAV: 187    -0.245580938082E+04   -0.28668E-05   -0.51511E-04 12768   0.313E-02    0.214E-04
DAV: 188    -0.245580937823E+04    0.25921E-05   -0.51360E-04 12768   0.312E-02    0.786E-05
DAV: 189    -0.245580938077E+04   -0.25420E-05   -0.51618E-04 12768   0.314E-02    0.186E-04
DAV: 190    -0.245580937821E+04    0.25610E-05   -0.51249E-04 12768   0.311E-02    0.825E-05
DAV: 191    -0.245580938075E+04   -0.25403E-05   -0.51599E-04 12768   0.314E-02    0.180E-04
DAV: 192    -0.245580937821E+04    0.25341E-05   -0.51160E-04 12768   0.311E-02    0.147E-04
DAV: 193    -0.245580938109E+04   -0.28712E-05   -0.51798E-04 12768   0.314E-02    0.231E-04
DAV: 194    -0.245580937822E+04    0.28610E-05   -0.51471E-04 12768   0.312E-02    0.104E-04
DAV: 195    -0.245580938105E+04   -0.28284E-05   -0.51821E-04 12768   0.314E-02    0.172E-04
DAV: 196    -0.245580937821E+04    0.28450E-05   -0.51498E-04 12768   0.312E-02    0.917E-05
DAV: 197    -0.245580938125E+04   -0.30413E-05   -0.52070E-04 12768   0.315E-02    0.182E-04
DAV: 198    -0.245580937828E+04    0.29722E-05   -0.51779E-04 12768   0.312E-02    0.953E-05
DAV: 199    -0.245580938124E+04   -0.29651E-05   -0.52140E-04 12768   0.315E-02    0.159E-04
DAV: 200    -0.245580937821E+04    0.30310E-05   -0.51730E-04 12768   0.312E-02
  21 F= -.24558094E+04 E0= -.24557786E+04  d E =-.281194E-03
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000281  1 .order   -0.000235   -0.000249   -0.000220
 step:   3.9434(harm=  8.4841)  dis= 0.00645  next Energy= -2455.810170 (dE=-0.107E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580804380E+04    0.13374E-02   -0.80510E-01 13024   0.178E+00    0.168E-01
DAV:   2    -0.245581006899E+04   -0.20252E-02   -0.29770E-02 14032   0.379E-01    0.104E-01
DAV:   3    -0.245581001783E+04    0.51169E-04   -0.19102E-03 16720   0.105E-01    0.796E-02
DAV:   4    -0.245581011125E+04   -0.93424E-04   -0.92166E-04 14848   0.699E-02    0.651E-02
DAV:   5    -0.245580999280E+04    0.11844E-03   -0.68963E-04 14192   0.596E-02    0.279E-02
DAV:   6    -0.245581005433E+04   -0.61522E-04   -0.46897E-04 13904   0.474E-02    0.184E-02
DAV:   7    -0.245581007249E+04   -0.18164E-04   -0.46097E-04 14128   0.399E-02    0.104E-02
DAV:   8    -0.245581005331E+04    0.19185E-04   -0.43914E-04 13632   0.332E-02    0.824E-03
DAV:   9    -0.245581005206E+04    0.12466E-05   -0.46331E-04 13112   0.337E-02    0.474E-03
DAV:  10    -0.245581004994E+04    0.21173E-05   -0.48109E-04 13248   0.336E-02    0.341E-03
DAV:  11    -0.245581004754E+04    0.23986E-05   -0.49200E-04 13144   0.336E-02    0.256E-03
DAV:  12    -0.245581004412E+04    0.34267E-05   -0.47683E-04 13064   0.322E-02    0.160E-03
DAV:  13    -0.245581004577E+04   -0.16542E-05   -0.47999E-04 12928   0.321E-02    0.135E-03
DAV:  14    -0.245581004242E+04    0.33519E-05   -0.48397E-04 12776   0.326E-02    0.132E-03
DAV:  15    -0.245581004451E+04   -0.20938E-05   -0.49129E-04 12768   0.325E-02    0.115E-03
DAV:  16    -0.245581003951E+04    0.49996E-05   -0.48408E-04 12768   0.322E-02    0.700E-04
DAV:  17    -0.245581004185E+04   -0.23408E-05   -0.48883E-04 12768   0.323E-02    0.473E-04
DAV:  18    -0.245581003751E+04    0.43387E-05   -0.48435E-04 12768   0.321E-02    0.617E-04
DAV:  19    -0.245581004079E+04   -0.32790E-05   -0.48891E-04 12768   0.322E-02    0.571E-04
DAV:  20    -0.245581003681E+04    0.39818E-05   -0.48085E-04 12768   0.319E-02    0.402E-04
DAV:  21    -0.245581004022E+04   -0.34067E-05   -0.48454E-04 12768   0.319E-02    0.656E-04
DAV:  22    -0.245581003639E+04    0.38320E-05   -0.47222E-04 12768   0.316E-02    0.638E-04
DAV:  23    -0.245581003859E+04   -0.22060E-05   -0.46570E-04 12768   0.313E-02    0.835E-04
DAV:  24    -0.245581003507E+04    0.35197E-05   -0.45048E-04 12768   0.307E-02    0.678E-04
DAV:  25    -0.245581003934E+04   -0.42704E-05   -0.46538E-04 12768   0.313E-02    0.114E-03
DAV:  26    -0.245581003458E+04    0.47663E-05   -0.45758E-04 12768   0.310E-02    0.854E-04
DAV:  27    -0.245581003811E+04   -0.35362E-05   -0.45657E-04 12768   0.310E-02    0.111E-03
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DAV: 185    -0.245581003751E+04    0.65253E-05   -0.50844E-04 12768   0.319E-02    0.728E-05
DAV: 186    -0.245581004403E+04   -0.65175E-05   -0.50862E-04 12768   0.319E-02    0.415E-04
DAV: 187    -0.245581003749E+04    0.65382E-05   -0.50764E-04 12768   0.319E-02    0.699E-05
DAV: 188    -0.245581004396E+04   -0.64748E-05   -0.50757E-04 12768   0.319E-02    0.393E-04
DAV: 189    -0.245581003743E+04    0.65386E-05   -0.50629E-04 12768   0.318E-02    0.717E-05
DAV: 190    -0.245581004390E+04   -0.64798E-05   -0.50638E-04 12768   0.319E-02    0.390E-04
DAV: 191    -0.245581003740E+04    0.65052E-05   -0.50527E-04 12768   0.318E-02    0.724E-05
DAV: 192    -0.245581004384E+04   -0.64361E-05   -0.50545E-04 12768   0.318E-02    0.374E-04
DAV: 193    -0.245581003736E+04    0.64708E-05   -0.50416E-04 12768   0.317E-02    0.695E-05
DAV: 194    -0.245581004380E+04   -0.64314E-05   -0.50486E-04 12768   0.318E-02    0.366E-04
DAV: 195    -0.245581003734E+04    0.64574E-05   -0.50353E-04 12768   0.317E-02    0.673E-05
DAV: 196    -0.245581004376E+04   -0.64175E-05   -0.50433E-04 12768   0.318E-02    0.352E-04
DAV: 197    -0.245581003731E+04    0.64465E-05   -0.50294E-04 12768   0.317E-02    0.670E-05
DAV: 198    -0.245581004373E+04   -0.64209E-05   -0.50401E-04 12768   0.318E-02    0.353E-04
DAV: 199    -0.245581003730E+04    0.64275E-05   -0.50271E-04 12768   0.317E-02    0.653E-05
DAV: 200    -0.245581004374E+04   -0.64334E-05   -0.50411E-04 12768   0.318E-02
  22 F= -.24558100E+04 E0= -.24557793E+04  d E =-.946720E-03
 curvature: -20.88 expect dE=-0.258E-02 dE for cont linesearch -0.199E-03
 ZBRENT: increasing intervall
 opt :   9.8585  next Energy= -2455.810339 (dE=-0.124E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580275792E+04    0.72794E-02   -0.32191E+00 13016   0.356E+00    0.337E-01
DAV:   2    -0.245581068439E+04   -0.79265E-02   -0.11774E-01 14152   0.753E-01    0.209E-01
DAV:   3    -0.245581067544E+04    0.89570E-05   -0.60771E-03 17952   0.188E-01    0.161E-01
DAV:   4    -0.245581087252E+04   -0.19708E-03   -0.25472E-03 15784   0.119E-01    0.131E-01
DAV:   5    -0.245581051819E+04    0.35433E-03   -0.14259E-03 14584   0.910E-02    0.573E-02
DAV:   6    -0.245581064507E+04   -0.12688E-03   -0.62368E-04 14920   0.653E-02    0.379E-02
DAV:   7    -0.245581068608E+04   -0.41009E-04   -0.41790E-04 15032   0.458E-02    0.202E-02
DAV:   8    -0.245581063499E+04    0.51085E-04   -0.41368E-04 13760   0.405E-02    0.164E-02
DAV:   9    -0.245581063674E+04   -0.17451E-05   -0.35174E-04 13280   0.332E-02    0.923E-03
DAV:  10    -0.245581063557E+04    0.11696E-05   -0.39180E-04 13248   0.341E-02    0.665E-03
DAV:  11    -0.245581062791E+04    0.76585E-05   -0.39098E-04 12936   0.319E-02    0.455E-03
DAV:  12    -0.245581062581E+04    0.21009E-05   -0.40759E-04 13272   0.313E-02    0.298E-03
DAV:  13    -0.245581062566E+04    0.14999E-06   -0.39627E-04 13288   0.296E-02    0.259E-03
DAV:  14    -0.245581062200E+04    0.36539E-05   -0.42936E-04 12792   0.322E-02    0.260E-03
DAV:  15    -0.245581062213E+04   -0.12801E-06   -0.40942E-04 12784   0.304E-02    0.232E-03
DAV:  16    -0.245581061763E+04    0.45031E-05   -0.41126E-04 12832   0.312E-02    0.133E-03
DAV:  17    -0.245581061359E+04    0.40424E-05   -0.38321E-04 12896   0.298E-02    0.104E-03
DAV:  18    -0.245581061415E+04   -0.56850E-06   -0.40444E-04 12816   0.306E-02    0.970E-04
DAV:  19    -0.245581061477E+04   -0.61815E-06   -0.39853E-04 12880   0.300E-02    0.939E-04
DAV:  20    -0.245581061469E+04    0.78449E-07   -0.42618E-04 12784   0.317E-02    0.949E-04
DAV:  21    -0.245581061354E+04    0.11558E-05   -0.41968E-04 12784   0.308E-02    0.914E-04
DAV:  22    -0.245581061416E+04   -0.62575E-06   -0.44547E-04 12768   0.324E-02    0.945E-04
DAV:  23    -0.245581061164E+04    0.25232E-05   -0.42898E-04 12768   0.314E-02    0.110E-03
DAV:  24    -0.245581061494E+04   -0.32977E-05   -0.44950E-04 12768   0.327E-02    0.972E-04
DAV:  25    -0.245581060896E+04    0.59758E-05   -0.42017E-04 12768   0.314E-02    0.111E-03
DAV:  26    -0.245581061603E+04   -0.70667E-05   -0.43298E-04 12768   0.323E-02    0.917E-04
DAV:  27    -0.245581061170E+04    0.43250E-05   -0.46076E-04 12768   0.328E-02    0.148E-03
DAV:  28    -0.245581062040E+04   -0.86902E-05   -0.51456E-04 12768   0.350E-02    0.143E-03
DAV:  29    -0.245581061035E+04    0.10047E-04   -0.50190E-04 12768   0.339E-02    0.140E-03
DAV:  30    -0.245581062027E+04   -0.99220E-05   -0.50769E-04 12768   0.341E-02    0.121E-03
DAV:  31    -0.245581060892E+04    0.11352E-04   -0.49211E-04 12768   0.332E-02    0.129E-03
DAV:  32    -0.245581063673E+04   -0.27810E-04   -0.62112E-04 12768   0.383E-02    0.137E-03
DAV:  33    -0.245581061334E+04    0.23391E-04   -0.41032E-04 12768   0.302E-02    0.121E-03
DAV:  34    -0.245581062493E+04   -0.11590E-04   -0.37687E-04 12768   0.294E-02    0.131E-03
DAV:  35    -0.245581061584E+04    0.90880E-05   -0.38094E-04 12768   0.289E-02    0.128E-03
DAV:  36    -0.245581062957E+04   -0.13727E-04   -0.40206E-04 12768   0.298E-02    0.178E-03
DAV:  37    -0.245581061070E+04    0.18866E-04   -0.47284E-04 12768   0.335E-02    0.133E-03
DAV:  38    -0.245581063153E+04   -0.20832E-04   -0.48808E-04 12768   0.329E-02    0.137E-03
DAV:  39    -0.245581061273E+04    0.18800E-04   -0.45822E-04 12768   0.316E-02    0.113E-03
DAV:  40    -0.245581062188E+04   -0.91437E-05   -0.45053E-04 12768   0.315E-02    0.140E-03
DAV:  41    -0.245581058938E+04    0.32494E-04   -0.33826E-04 12768   0.281E-02    0.299E-03
DAV:  42    -0.245581059035E+04   -0.96604E-06   -0.19441E-04 12768   0.216E-02    0.418E-03
DAV:  43    -0.245581060254E+04   -0.12188E-04   -0.16225E-04 12784   0.222E-02    0.306E-03
DAV:  44    -0.245581060179E+04    0.74158E-06   -0.92156E-05 13000   0.175E-02    0.641E-03
DAV:  45    -0.245581059083E+04    0.10960E-04   -0.27371E-05 12928   0.888E-03    0.694E-03
DAV:  46    -0.245581058427E+04    0.65634E-05   -0.84109E-06 13040   0.509E-03    0.684E-03
DAV:  47    -0.245581056771E+04    0.16565E-04   -0.87145E-06 12504   0.505E-03    0.710E-03
DAV:  48    -0.245581055905E+04    0.86522E-05   -0.48480E-05 12832   0.118E-02    0.476E-03
DAV:  49    -0.245581058062E+04   -0.21566E-04   -0.91673E-05 12800   0.167E-02    0.143E-03
DAV:  50    -0.245581056237E+04    0.18254E-04   -0.70115E-05 12800   0.149E-02    0.131E-03
DAV:  51    -0.245581056399E+04   -0.16200E-05   -0.14680E-05 13032   0.659E-03    0.139E-03
DAV:  52    -0.245581056593E+04   -0.19391E-05   -0.72616E-06 12576   0.446E-03    0.134E-03
DAV:  53    -0.245581056961E+04   -0.36890E-05   -0.40584E-06 12160   0.324E-03    0.133E-03
DAV:  54    -0.245581056796E+04    0.16508E-05   -0.26526E-06 11952   0.256E-03    0.134E-03
DAV:  55    -0.245581057526E+04   -0.72929E-05   -0.20794E-05 12784   0.819E-03    0.124E-03
DAV:  56    -0.245581057157E+04    0.36852E-05   -0.48972E-05 12840   0.125E-02    0.130E-03
DAV:  57    -0.245581058240E+04   -0.10825E-04   -0.59604E-05 12784   0.137E-02    0.194E-03
DAV:  58    -0.245581056957E+04    0.12823E-04   -0.63266E-05 12768   0.134E-02    0.153E-03
DAV:  59    -0.245581057519E+04   -0.56204E-05   -0.35127E-05 12800   0.998E-03    0.189E-03
DAV:  60    -0.245581057727E+04   -0.20719E-05   -0.68933E-05 12768   0.155E-02    0.167E-03
DAV:  61    -0.245581059079E+04   -0.13528E-04   -0.51768E-05 12776   0.125E-02    0.923E-04
DAV:  62    -0.245581059653E+04   -0.57359E-05   -0.62034E-05 12768   0.131E-02    0.107E-03
DAV:  63    -0.245581059484E+04    0.16948E-05   -0.74862E-05 12768   0.138E-02    0.121E-03
DAV:  64    -0.245581060241E+04   -0.75719E-05   -0.86088E-05 12768   0.139E-02    0.151E-03
DAV:  65    -0.245581060491E+04   -0.25023E-05   -0.10731E-04 12768   0.157E-02    0.887E-04
DAV:  66    -0.245581060759E+04   -0.26803E-05   -0.12862E-04 12768   0.167E-02    0.672E-04
DAV:  67    -0.245581060925E+04   -0.16634E-05   -0.17376E-04 12768   0.197E-02    0.109E-03
DAV:  68    -0.245581060849E+04    0.76779E-06   -0.18627E-04 12768   0.198E-02    0.987E-04
DAV:  69    -0.245581061073E+04   -0.22454E-05   -0.21129E-04 12768   0.215E-02    0.857E-04
DAV:  70    -0.245581061083E+04   -0.97738E-07   -0.24383E-04 12768   0.226E-02    0.758E-04
DAV:  71    -0.245581061281E+04   -0.19853E-05   -0.27211E-04 12768   0.243E-02    0.520E-04
DAV:  72    -0.245581062300E+04   -0.10189E-04   -0.39191E-04 12768   0.299E-02    0.144E-03
DAV:  73    -0.245581061635E+04    0.66540E-05   -0.39729E-04 12768   0.311E-02    0.132E-03
DAV:  74    -0.245581061449E+04    0.18583E-05   -0.35568E-04 12768   0.275E-02    0.747E-04
DAV:  75    -0.245581061726E+04   -0.27656E-05   -0.37746E-04 12768   0.285E-02    0.938E-04
DAV:  76    -0.245581061508E+04    0.21795E-05   -0.38544E-04 12768   0.284E-02    0.719E-04
DAV:  77    -0.245581061688E+04   -0.18026E-05   -0.41217E-04 12768   0.291E-02    0.113E-03
DAV:  78    -0.245581061657E+04    0.31123E-06   -0.41853E-04 12768   0.294E-02    0.803E-04
DAV:  79    -0.245581061630E+04    0.26538E-06   -0.42556E-04 12768   0.298E-02    0.110E-03
DAV:  80    -0.245581061864E+04   -0.23405E-05   -0.43465E-04 12768   0.300E-02    0.983E-04
DAV:  81    -0.245581061689E+04    0.17553E-05   -0.45287E-04 12768   0.311E-02    0.128E-03
DAV:  82    -0.245581061446E+04    0.24257E-05   -0.40281E-04 12768   0.290E-02    0.890E-04
DAV:  83    -0.245581062121E+04   -0.67525E-05   -0.43108E-04 12768   0.304E-02    0.121E-03
DAV:  84    -0.245581061452E+04    0.66936E-05   -0.43170E-04 12768   0.302E-02    0.110E-03
DAV:  85    -0.245581062182E+04   -0.72969E-05   -0.44873E-04 12768   0.309E-02    0.112E-03
DAV:  86    -0.245581061570E+04    0.61218E-05   -0.45722E-04 12768   0.311E-02    0.122E-03
DAV:  87    -0.245581062308E+04   -0.73851E-05   -0.47510E-04 12768   0.318E-02    0.113E-03
DAV:  88    -0.245581061675E+04    0.63293E-05   -0.48273E-04 12768   0.320E-02    0.105E-03
DAV:  89    -0.245581062299E+04   -0.62427E-05   -0.48295E-04 12768   0.321E-02    0.101E-03
DAV:  90    -0.245581061754E+04    0.54586E-05   -0.48583E-04 12768   0.322E-02    0.956E-04
DAV:  91    -0.245581062282E+04   -0.52872E-05   -0.48581E-04 12768   0.322E-02    0.107E-03
DAV:  92    -0.245581061665E+04    0.61707E-05   -0.47875E-04 12768   0.322E-02    0.806E-04
DAV:  93    -0.245581062221E+04   -0.55552E-05   -0.47247E-04 12768   0.319E-02    0.890E-04
DAV:  94    -0.245581061660E+04    0.56041E-05   -0.46484E-04 12768   0.318E-02    0.806E-04
DAV:  95    -0.245581062327E+04   -0.66701E-05   -0.46667E-04 12768   0.317E-02    0.152E-03
DAV:  96    -0.245581061561E+04    0.76685E-05   -0.42951E-04 12768   0.311E-02    0.177E-03
DAV:  97    -0.245581062093E+04   -0.53200E-05   -0.38613E-04 12768   0.290E-02    0.179E-03
DAV:  98    -0.245581061182E+04    0.91050E-05   -0.37776E-04 12768   0.288E-02    0.162E-03
DAV:  99    -0.245581061388E+04   -0.20625E-05   -0.35197E-04 12768   0.280E-02    0.117E-03
DAV: 100    -0.245581061379E+04    0.89938E-07   -0.39122E-04 12768   0.294E-02    0.106E-03
DAV: 101    -0.245581061207E+04    0.17229E-05   -0.34282E-04 12768   0.276E-02    0.101E-03
DAV: 102    -0.245581061341E+04   -0.13401E-05   -0.34351E-04 12768   0.275E-02    0.153E-03
DAV: 103    -0.245581061224E+04    0.11737E-05   -0.36147E-04 12768   0.282E-02    0.174E-03
DAV: 104    -0.245581061362E+04   -0.13844E-05   -0.36264E-04 12768   0.282E-02    0.169E-03
DAV: 105    -0.245581061222E+04    0.13999E-05   -0.36306E-04 12768   0.282E-02    0.173E-03
DAV: 106    -0.245581061111E+04    0.11085E-05   -0.34730E-04 12768   0.281E-02    0.157E-03
DAV: 107    -0.245581061327E+04   -0.21550E-05   -0.35938E-04 12768   0.282E-02    0.134E-03
DAV: 108    -0.245581060998E+04    0.32859E-05   -0.29538E-04 12768   0.266E-02    0.125E-03
DAV: 109    -0.245581061304E+04   -0.30621E-05   -0.28449E-04 12768   0.258E-02    0.118E-03
DAV: 110    -0.245581060928E+04    0.37597E-05   -0.27389E-04 12768   0.256E-02    0.114E-03
DAV: 111    -0.245581061377E+04   -0.44900E-05   -0.27514E-04 12768   0.255E-02    0.141E-03
DAV: 112    -0.245581060759E+04    0.61843E-05   -0.25921E-04 12768   0.247E-02    0.900E-04
DAV: 113    -0.245581061206E+04   -0.44660E-05   -0.26762E-04 12768   0.247E-02    0.120E-03
DAV: 114    -0.245581060925E+04    0.28048E-05   -0.25170E-04 12768   0.242E-02    0.142E-03
DAV: 115    -0.245581061010E+04   -0.85099E-06   -0.24053E-04 12768   0.234E-02    0.138E-03
DAV: 116    -0.245581060636E+04    0.37423E-05   -0.24247E-04 12768   0.233E-02    0.114E-03
DAV: 117    -0.245581061835E+04   -0.11994E-04   -0.32689E-04 12768   0.276E-02    0.940E-04
DAV: 118    -0.245581060823E+04    0.10125E-04   -0.34351E-04 12768   0.279E-02    0.327E-04
DAV: 119    -0.245581062544E+04   -0.17210E-04   -0.36371E-04 12768   0.294E-02    0.681E-04
DAV: 120    -0.245581060876E+04    0.16682E-04   -0.33448E-04 12768   0.278E-02    0.774E-04
DAV: 121    -0.245581062545E+04   -0.16692E-04   -0.34105E-04 12768   0.285E-02    0.574E-04
DAV: 122    -0.245581060050E+04    0.24948E-04   -0.30376E-04 12768   0.262E-02    0.105E-03
DAV: 123    -0.245581061363E+04   -0.13126E-04   -0.26073E-04 12768   0.240E-02    0.714E-04
DAV: 124    -0.245581058953E+04    0.24094E-04   -0.22968E-04 12768   0.228E-02    0.923E-04
DAV: 125    -0.245581060689E+04   -0.17356E-04   -0.19474E-04 12768   0.207E-02    0.764E-04
DAV: 126    -0.245581059048E+04    0.16408E-04   -0.19914E-04 12768   0.212E-02    0.850E-04
DAV: 127    -0.245581060534E+04   -0.14857E-04   -0.23799E-04 12768   0.262E-02    0.333E-04
DAV: 128    -0.245581061361E+04   -0.82710E-05   -0.21925E-04 12768   0.231E-02    0.547E-04
DAV: 129    -0.245581060899E+04    0.46212E-05   -0.23368E-04 12768   0.235E-02    0.867E-04
DAV: 130    -0.245581062019E+04   -0.11199E-04   -0.28403E-04 12768   0.267E-02    0.428E-04
DAV: 131    -0.245581060987E+04    0.10320E-04   -0.27873E-04 12768   0.255E-02    0.689E-04
DAV: 132    -0.245581061900E+04   -0.91332E-05   -0.28785E-04 12768   0.259E-02    0.579E-04
DAV: 133    -0.245581061364E+04    0.53556E-05   -0.29659E-04 12768   0.260E-02    0.106E-03
DAV: 134    -0.245581062108E+04   -0.74342E-05   -0.30884E-04 12768   0.266E-02    0.741E-04
DAV: 135    -0.245581061464E+04    0.64324E-05   -0.32089E-04 12768   0.268E-02    0.794E-04
DAV: 136    -0.245581062166E+04   -0.70189E-05   -0.33326E-04 12768   0.273E-02    0.667E-04
DAV: 137    -0.245581061441E+04    0.72575E-05   -0.34338E-04 12768   0.277E-02    0.745E-04
DAV: 138    -0.245581062177E+04   -0.73600E-05   -0.34898E-04 12768   0.279E-02    0.676E-04
DAV: 139    -0.245581061606E+04    0.57029E-05   -0.34686E-04 12768   0.277E-02    0.794E-04
DAV: 140    -0.245581062248E+04   -0.64179E-05   -0.35073E-04 12768   0.284E-02    0.967E-04
DAV: 141    -0.245581061900E+04    0.34841E-05   -0.37211E-04 12768   0.287E-02    0.141E-03
DAV: 142    -0.245581062507E+04   -0.60765E-05   -0.38750E-04 12768   0.304E-02    0.207E-03
DAV: 143    -0.245581061902E+04    0.60526E-05   -0.37770E-04 12768   0.297E-02    0.188E-03
DAV: 144    -0.245581062394E+04   -0.49207E-05   -0.38607E-04 12768   0.297E-02    0.192E-03
DAV: 145    -0.245581061904E+04    0.48970E-05   -0.38961E-04 12768   0.295E-02    0.188E-03
DAV: 146    -0.245581062553E+04   -0.64901E-05   -0.40431E-04 12768   0.301E-02    0.193E-03
DAV: 147    -0.245581062137E+04    0.41644E-05   -0.37997E-04 12768   0.306E-02    0.133E-03
DAV: 148    -0.245581062221E+04   -0.83557E-06   -0.33123E-04 12768   0.283E-02    0.146E-03
DAV: 149    -0.245581061919E+04    0.30163E-05   -0.30916E-04 12768   0.266E-02    0.116E-03
DAV: 150    -0.245581062278E+04   -0.35864E-05   -0.31512E-04 12768   0.268E-02    0.152E-03
DAV: 151    -0.245581061894E+04    0.38330E-05   -0.31246E-04 12768   0.263E-02    0.134E-03
DAV: 152    -0.245581062274E+04   -0.37971E-05   -0.34217E-04 12768   0.277E-02    0.180E-03
DAV: 153    -0.245581061966E+04    0.30836E-05   -0.33759E-04 12768   0.271E-02    0.180E-03
DAV: 154    -0.245581062208E+04   -0.24254E-05   -0.33762E-04 12768   0.270E-02    0.178E-03
DAV: 155    -0.245581061840E+04    0.36838E-05   -0.33388E-04 12768   0.264E-02    0.180E-03
DAV: 156    -0.245581062084E+04   -0.24457E-05   -0.33750E-04 12768   0.267E-02    0.191E-03
DAV: 157    -0.245581061435E+04    0.64973E-05   -0.34649E-04 12768   0.266E-02    0.214E-03
DAV: 158    -0.245581062271E+04   -0.83651E-05   -0.37349E-04 12768   0.277E-02    0.182E-03
DAV: 159    -0.245581061629E+04    0.64228E-05   -0.37283E-04 12768   0.272E-02    0.197E-03
DAV: 160    -0.245581062499E+04   -0.87046E-05   -0.39832E-04 12768   0.282E-02    0.177E-03
DAV: 161    -0.245581062101E+04    0.39794E-05   -0.38772E-04 12768   0.277E-02    0.249E-03
DAV: 162    -0.245581062293E+04   -0.19158E-05   -0.40202E-04 12768   0.287E-02    0.188E-03
DAV: 163    -0.245581061792E+04    0.50115E-05   -0.39979E-04 12768   0.280E-02    0.176E-03
DAV: 164    -0.245581062517E+04   -0.72560E-05   -0.42815E-04 12768   0.291E-02    0.158E-03
DAV: 165    -0.245581062177E+04    0.34011E-05   -0.43309E-04 12768   0.292E-02    0.172E-03
DAV: 166    -0.245581062758E+04   -0.58039E-05   -0.44312E-04 12768   0.297E-02    0.179E-03
DAV: 167    -0.245581061894E+04    0.86370E-05   -0.47408E-04 12776   0.307E-02    0.215E-03
DAV: 168    -0.245581062725E+04   -0.83085E-05   -0.46377E-04 12768   0.305E-02    0.201E-03
DAV: 169    -0.245581061982E+04    0.74302E-05   -0.46336E-04 12768   0.301E-02    0.206E-03
DAV: 170    -0.245581062853E+04   -0.87088E-05   -0.47146E-04 12768   0.306E-02    0.232E-03
DAV: 171    -0.245581062033E+04    0.82013E-05   -0.47761E-04 12768   0.307E-02    0.235E-03
DAV: 172    -0.245581062002E+04    0.30929E-06   -0.43384E-04 12768   0.296E-02    0.203E-03
DAV: 173    -0.245581061960E+04    0.41530E-06   -0.42657E-04 12768   0.291E-02    0.197E-03
DAV: 174    -0.245581061859E+04    0.10144E-05   -0.40790E-04 12768   0.291E-02    0.248E-03
DAV: 175    -0.245581061913E+04   -0.54107E-06   -0.39917E-04 12768   0.287E-02    0.179E-03
DAV: 176    -0.245581061771E+04    0.14180E-05   -0.37330E-04 12768   0.284E-02    0.228E-03
DAV: 177    -0.245581062053E+04   -0.28179E-05   -0.37070E-04 12768   0.285E-02    0.185E-03
DAV: 178    -0.245581061767E+04    0.28586E-05   -0.34086E-04 12768   0.273E-02    0.220E-03
DAV: 179    -0.245581062083E+04   -0.31563E-05   -0.31832E-04 12768   0.261E-02    0.213E-03
DAV: 180    -0.245581061609E+04    0.47400E-05   -0.31034E-04 12768   0.256E-02    0.226E-03
DAV: 181    -0.245581062026E+04   -0.41728E-05   -0.30211E-04 12768   0.250E-02    0.198E-03
DAV: 182    -0.245581061637E+04    0.38866E-05   -0.31234E-04 12768   0.252E-02    0.189E-03
DAV: 183    -0.245581062101E+04   -0.46410E-05   -0.31270E-04 12768   0.249E-02    0.171E-03
DAV: 184    -0.245581061565E+04    0.53586E-05   -0.29837E-04 12768   0.246E-02    0.155E-03
DAV: 185    -0.245581062071E+04   -0.50555E-05   -0.29289E-04 12768   0.242E-02    0.149E-03
DAV: 186    -0.245581061559E+04    0.51191E-05   -0.28932E-04 12768   0.242E-02    0.149E-03
DAV: 187    -0.245581061487E+04    0.72390E-06   -0.36381E-04 12776   0.293E-02    0.166E-03
DAV: 188    -0.245581061832E+04   -0.34543E-05   -0.40843E-04 12768   0.295E-02    0.138E-03
DAV: 189    -0.245581061833E+04   -0.11751E-07   -0.43400E-04 12768   0.295E-02    0.168E-03
DAV: 190    -0.245581062100E+04   -0.26631E-05   -0.46656E-04 12768   0.305E-02    0.145E-03
DAV: 191    -0.245581062072E+04    0.27988E-06   -0.46532E-04 12768   0.304E-02    0.195E-03
DAV: 192    -0.245581062005E+04    0.66309E-06   -0.47145E-04 12768   0.310E-02    0.750E-04
DAV: 193    -0.245581061847E+04    0.15789E-05   -0.44449E-04 12768   0.301E-02    0.473E-04
DAV: 194    -0.245581062140E+04   -0.29295E-05   -0.39333E-04 12768   0.283E-02    0.482E-04
DAV: 195    -0.245581061648E+04    0.49270E-05   -0.38586E-04 12768   0.282E-02    0.871E-04
DAV: 196    -0.245581061833E+04   -0.18502E-05   -0.33062E-04 12768   0.264E-02    0.766E-04
DAV: 197    -0.245581061076E+04    0.75626E-05   -0.37462E-04 12768   0.300E-02    0.196E-03
DAV: 198    -0.245581062126E+04   -0.10499E-04   -0.34475E-04 12768   0.279E-02    0.372E-04
DAV: 199    -0.245581061087E+04    0.10389E-04   -0.34513E-04 12768   0.282E-02    0.128E-03
DAV: 200    -0.245581062284E+04   -0.11967E-04   -0.35095E-04 12768   0.277E-02
  23 F= -.24558106E+04 E0= -.24557798E+04  d E =-.152582E-02
 curvature: -31.02 expect dE=-0.667E-02 dE for cont linesearch -0.149E-04
 trial: gam= 0.86723 g(F)=  0.215E-03 g(S)=  0.000E+00 ort =-0.307E-04 (trialstep = 0.276E+01)
 search vector abs. value=  0.164E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245580993029E+04    0.68059E-03   -0.59070E-01 13104   0.159E+00    0.143E-01
DAV:   2    -0.245581108950E+04   -0.11592E-02   -0.20827E-02 13896   0.332E-01    0.872E-02
DAV:   3    -0.245581104599E+04    0.43508E-04   -0.15051E-03 17512   0.885E-02    0.636E-02
DAV:   4    -0.245581111078E+04   -0.64790E-04   -0.83021E-04 14864   0.571E-02    0.563E-02
DAV:   5    -0.245581098237E+04    0.12842E-03   -0.58260E-04 13832   0.538E-02    0.261E-02
DAV:   6    -0.245581104791E+04   -0.65537E-04   -0.32927E-04 13640   0.429E-02    0.165E-02
DAV:   7    -0.245581103324E+04    0.14670E-04   -0.31520E-04 14808   0.335E-02    0.863E-03
DAV:   8    -0.245581103370E+04   -0.46031E-06   -0.31540E-04 13344   0.314E-02    0.689E-03
DAV:   9    -0.245581102227E+04    0.11427E-04   -0.33091E-04 13176   0.296E-02    0.398E-03
DAV:  10    -0.245581102161E+04    0.65919E-06   -0.34296E-04 13128   0.308E-02    0.289E-03
DAV:  11    -0.245581101788E+04    0.37350E-05   -0.34395E-04 13296   0.292E-02    0.176E-03
DAV:  12    -0.245581101801E+04   -0.13536E-06   -0.33931E-04 13040   0.284E-02    0.150E-03
DAV:  13    -0.245581101637E+04    0.16365E-05   -0.34706E-04 12984   0.286E-02    0.118E-03
DAV:  14    -0.245581101968E+04   -0.33049E-05   -0.34980E-04 13016   0.289E-02    0.101E-03
DAV:  15    -0.245581101451E+04    0.51678E-05   -0.35596E-04 12784   0.289E-02    0.737E-04
DAV:  16    -0.245581101829E+04   -0.37833E-05   -0.34688E-04 12808   0.282E-02    0.755E-04
DAV:  17    -0.245581101485E+04    0.34415E-05   -0.35405E-04 12784   0.287E-02    0.578E-04
DAV:  18    -0.245581101891E+04   -0.40534E-05   -0.35632E-04 12840   0.284E-02    0.110E-03
DAV:  19    -0.245581101671E+04    0.21975E-05   -0.36606E-04 12792   0.291E-02    0.732E-04
DAV:  20    -0.245581102222E+04   -0.55147E-05   -0.36716E-04 12800   0.286E-02    0.128E-03
DAV:  21    -0.245581101890E+04    0.33284E-05   -0.37492E-04 12784   0.293E-02    0.988E-04
DAV:  22    -0.245581102384E+04   -0.49425E-05   -0.36546E-04 12784   0.284E-02    0.127E-03
DAV:  23    -0.245581102030E+04    0.35329E-05   -0.37981E-04 12784   0.293E-02    0.102E-03
DAV:  24    -0.245581102611E+04   -0.58032E-05   -0.37619E-04 12784   0.286E-02    0.142E-03
DAV:  25    -0.245581102275E+04    0.33627E-05   -0.38427E-04 12784   0.294E-02    0.129E-03
DAV:  26    -0.245581102704E+04   -0.42937E-05   -0.37038E-04 12784   0.284E-02    0.146E-03
DAV:  27    -0.245581102318E+04    0.38566E-05   -0.38162E-04 12776   0.293E-02    0.137E-03
DAV:  28    -0.245581102555E+04   -0.23640E-05   -0.35457E-04 12784   0.279E-02    0.153E-03
DAV:  29    -0.245581102710E+04   -0.15569E-05   -0.40255E-04 12768   0.298E-02    0.724E-04
DAV:  30    -0.245581102476E+04    0.23404E-05   -0.34794E-04 12768   0.279E-02    0.655E-04
DAV:  31    -0.245581102491E+04   -0.15058E-06   -0.34707E-04 12768   0.284E-02    0.964E-04
DAV:  32    -0.245581103349E+04   -0.85765E-05   -0.33499E-04 12832   0.287E-02    0.604E-04
DAV:  33    -0.245581102412E+04    0.93726E-05   -0.28438E-04 12784   0.264E-02    0.562E-04
DAV:  34    -0.245581103717E+04   -0.13055E-04   -0.29667E-04 12808   0.269E-02    0.745E-04
DAV:  35    -0.245581102318E+04    0.13995E-04   -0.16019E-04 12960   0.216E-02    0.173E-03
DAV:  36    -0.245581102857E+04   -0.53945E-05   -0.10001E-04 12824   0.160E-02    0.208E-03
DAV:  37    -0.245581102000E+04    0.85699E-05   -0.86601E-05 12800   0.148E-02    0.189E-03
DAV:  38    -0.245581102858E+04   -0.85799E-05   -0.86901E-05 12784   0.148E-02    0.182E-03
DAV:  39    -0.245581101932E+04    0.92585E-05   -0.83870E-05 12784   0.144E-02    0.233E-03
DAV:  40    -0.245581102623E+04   -0.69018E-05   -0.14735E-04 12776   0.200E-02    0.490E-03
DAV:  41    -0.245581101705E+04    0.91714E-05   -0.13560E-04 12784   0.193E-02    0.525E-03
DAV:  42    -0.245581102493E+04   -0.78790E-05   -0.15125E-04 12792   0.195E-02    0.392E-03
DAV:  43    -0.245581101658E+04    0.83569E-05   -0.20212E-04 12768   0.230E-02    0.306E-03
DAV:  44    -0.245581103120E+04   -0.14624E-04   -0.17092E-04 12768   0.209E-02    0.267E-03
DAV:  45    -0.245581101950E+04    0.11699E-04   -0.16376E-04 12768   0.206E-02    0.272E-03
DAV:  46    -0.245581102396E+04   -0.44625E-05   -0.14089E-04 12768   0.189E-02    0.307E-03
DAV:  47    -0.245581101931E+04    0.46553E-05   -0.15661E-04 12784   0.195E-02    0.337E-03
DAV:  48    -0.245581102426E+04   -0.49485E-05   -0.15803E-04 12768   0.196E-02    0.293E-03
DAV:  49    -0.245581102048E+04    0.37757E-05   -0.19424E-04 12768   0.226E-02    0.212E-03
DAV:  50    -0.245581102414E+04   -0.36577E-05   -0.18896E-04 12768   0.218E-02    0.245E-03
DAV:  51    -0.245581102390E+04    0.23828E-06   -0.20213E-04 12768   0.225E-02    0.262E-03
DAV:  52    -0.245581102628E+04   -0.23765E-05   -0.20401E-04 12768   0.224E-02    0.260E-03
DAV:  53    -0.245581102721E+04   -0.93098E-06   -0.23963E-04 12768   0.251E-02    0.189E-03
DAV:  54    -0.245581102493E+04    0.22780E-05   -0.21010E-04 12768   0.229E-02    0.151E-03
DAV:  55    -0.245581102519E+04   -0.25980E-06   -0.20212E-04 12768   0.228E-02    0.170E-03
DAV:  56    -0.245581102351E+04    0.16831E-05   -0.17943E-04 12768   0.212E-02    0.167E-03
DAV:  57    -0.245581102275E+04    0.75769E-06   -0.17491E-04 12768   0.211E-02    0.170E-03
DAV:  58    -0.245581102107E+04    0.16823E-05   -0.16381E-04 12768   0.199E-02    0.175E-03
DAV:  59    -0.245581102060E+04    0.46154E-06   -0.16852E-04 12768   0.202E-02    0.179E-03
DAV:  60    -0.245581102317E+04   -0.25634E-05   -0.16450E-04 12768   0.198E-02    0.178E-03
DAV:  61    -0.245581101918E+04    0.39929E-05   -0.17256E-04 12768   0.203E-02    0.181E-03
DAV:  62    -0.245581102454E+04   -0.53660E-05   -0.17678E-04 12768   0.200E-02    0.182E-03
DAV:  63    -0.245581101995E+04    0.45901E-05   -0.18756E-04 12768   0.205E-02    0.183E-03
DAV:  64    -0.245581102490E+04   -0.49530E-05   -0.19203E-04 12768   0.203E-02    0.184E-03
DAV:  65    -0.245581102085E+04    0.40584E-05   -0.20887E-04 12768   0.214E-02    0.187E-03
DAV:  66    -0.245581102423E+04   -0.33848E-05   -0.20254E-04 12768   0.208E-02    0.199E-03
DAV:  67    -0.245581101994E+04    0.42865E-05   -0.21158E-04 12768   0.214E-02    0.187E-03
DAV:  68    -0.245581102312E+04   -0.31709E-05   -0.21308E-04 12768   0.210E-02    0.184E-03
DAV:  69    -0.245581102129E+04    0.18298E-05   -0.20836E-04 12768   0.209E-02    0.193E-03
DAV:  70    -0.245581102297E+04   -0.16825E-05   -0.20075E-04 12768   0.203E-02    0.190E-03
DAV:  71    -0.245581102195E+04    0.10198E-05   -0.19200E-04 12768   0.203E-02    0.193E-03
DAV:  72    -0.245581102163E+04    0.32084E-06   -0.17470E-04 12768   0.192E-02    0.183E-03
DAV:  73    -0.245581102292E+04   -0.12950E-05   -0.17818E-04 12768   0.196E-02    0.178E-03
DAV:  74    -0.245581102176E+04    0.11637E-05   -0.17611E-04 12768   0.190E-02    0.177E-03
DAV:  75    -0.245581102320E+04   -0.14455E-05   -0.18434E-04 12768   0.196E-02    0.176E-03
DAV:  76    -0.245581102268E+04    0.52886E-06   -0.18354E-04 12768   0.198E-02    0.182E-03
DAV:  77    -0.245581101818E+04    0.44913E-05   -0.39287E-04 12768   0.344E-02    0.501E-03
DAV:  78    -0.245581101310E+04    0.50850E-05   -0.34255E-04 12768   0.331E-02    0.243E-03
DAV:  79    -0.245581101806E+04   -0.49620E-05   -0.28719E-04 12768   0.308E-02    0.200E-03
DAV:  80    -0.245581101362E+04    0.44370E-05   -0.23570E-04 12768   0.259E-02    0.317E-03
DAV:  81    -0.245581101929E+04   -0.56707E-05   -0.22511E-04 12768   0.256E-02    0.233E-03
DAV:  82    -0.245581100910E+04    0.10198E-04   -0.21176E-04 12768   0.252E-02    0.228E-03
DAV:  83    -0.245581101311E+04   -0.40183E-05   -0.19787E-04 12768   0.221E-02    0.212E-03
DAV:  84    -0.245581100870E+04    0.44160E-05   -0.18885E-04 12768   0.217E-02    0.240E-03
DAV:  85    -0.245581101249E+04   -0.37874E-05   -0.18887E-04 12768   0.213E-02    0.242E-03
DAV:  86    -0.245581100764E+04    0.48509E-05   -0.18372E-04 12768   0.210E-02    0.261E-03
DAV:  87    -0.245581101333E+04   -0.56931E-05   -0.19644E-04 12768   0.219E-02    0.216E-03
DAV:  88    -0.245581100383E+04    0.94987E-05   -0.16951E-04 12768   0.203E-02    0.195E-03
DAV:  89    -0.245581100913E+04   -0.53016E-05   -0.15952E-04 12768   0.193E-02    0.256E-03
DAV:  90    -0.245581101350E+04   -0.43676E-05   -0.15743E-04 12768   0.205E-02    0.256E-03
DAV:  91    -0.245581100441E+04    0.90919E-05   -0.10432E-04 12784   0.161E-02    0.340E-03
DAV:  92    -0.245581100767E+04   -0.32678E-05   -0.91661E-05 12768   0.155E-02    0.264E-03
DAV:  93    -0.245581100389E+04    0.37864E-05   -0.87550E-05 12784   0.152E-02    0.269E-03
DAV:  94    -0.245581101135E+04   -0.74616E-05   -0.87655E-05 12768   0.149E-02    0.252E-03
DAV:  95    -0.245581100529E+04    0.60599E-05   -0.80606E-05 12768   0.139E-02    0.293E-03
DAV:  96    -0.245581101429E+04   -0.90042E-05   -0.88541E-05 12768   0.149E-02    0.289E-03
DAV:  97    -0.245581100896E+04    0.53380E-05   -0.79421E-05 12784   0.139E-02    0.336E-03
DAV:  98    -0.245581101252E+04   -0.35597E-05   -0.76419E-05 12768   0.137E-02    0.301E-03
DAV:  99    -0.245581100983E+04    0.26902E-05   -0.74874E-05 12768   0.135E-02    0.349E-03
DAV: 100    -0.245581101021E+04   -0.38217E-06   -0.73743E-05 12768   0.136E-02    0.313E-03
DAV: 101    -0.245581101037E+04   -0.16501E-06   -0.73354E-05 12768   0.134E-02    0.336E-03
DAV: 102    -0.245581101148E+04   -0.11071E-05   -0.89602E-05 12768   0.155E-02    0.290E-03
DAV: 103    -0.245581101133E+04    0.14956E-06   -0.83207E-05 12768   0.146E-02    0.327E-03
DAV: 104    -0.245581101052E+04    0.80949E-06   -0.81644E-05 12768   0.143E-02    0.304E-03
DAV: 105    -0.245581101289E+04   -0.23654E-05   -0.80621E-05 12768   0.141E-02    0.322E-03
DAV: 106    -0.245581101045E+04    0.24409E-05   -0.80881E-05 12768   0.142E-02    0.300E-03
DAV: 107    -0.245581101164E+04   -0.11971E-05   -0.85290E-05 12768   0.154E-02    0.277E-03
DAV: 108    -0.245581100918E+04    0.24627E-05   -0.76715E-05 12768   0.140E-02    0.294E-03
DAV: 109    -0.245581101050E+04   -0.13183E-05   -0.71130E-05 12768   0.133E-02    0.337E-03
DAV: 110    -0.245581100802E+04    0.24771E-05   -0.67361E-05 12768   0.131E-02    0.321E-03
DAV: 111    -0.245581100752E+04    0.50516E-06   -0.61267E-05 12760   0.123E-02    0.362E-03
DAV: 112    -0.245581101689E+04   -0.93712E-05   -0.28423E-04 12768   0.283E-02    0.394E-03
DAV: 113    -0.245581103282E+04   -0.15931E-04   -0.24924E-04 12768   0.254E-02    0.272E-03
DAV: 114    -0.245581101839E+04    0.14424E-04   -0.23082E-04 12768   0.250E-02    0.285E-03
DAV: 115    -0.245581103111E+04   -0.12714E-04   -0.23965E-04 12768   0.246E-02    0.292E-03
DAV: 116    -0.245581102093E+04    0.10178E-04   -0.24353E-04 12768   0.246E-02    0.298E-03
DAV: 117    -0.245581103610E+04   -0.15174E-04   -0.35055E-04 12768   0.323E-02    0.344E-03
DAV: 118    -0.245581103751E+04   -0.14023E-05   -0.32976E-04 12768   0.291E-02    0.423E-03
DAV: 119    -0.245581104717E+04   -0.96668E-05   -0.36387E-04 12768   0.298E-02    0.456E-03
DAV: 120    -0.245581104019E+04    0.69840E-05   -0.38912E-04 12768   0.300E-02    0.348E-03
DAV: 121    -0.245581104594E+04   -0.57516E-05   -0.44216E-04 12768   0.312E-02    0.419E-03
DAV: 122    -0.245581104002E+04    0.59180E-05   -0.49451E-04 12768   0.337E-02    0.300E-03
DAV: 123    -0.245581103954E+04    0.48383E-06   -0.47237E-04 12768   0.328E-02    0.367E-03
DAV: 124    -0.245581104203E+04   -0.24917E-05   -0.47798E-04 12768   0.326E-02    0.351E-03
DAV: 125    -0.245581104083E+04    0.12022E-05   -0.46924E-04 12768   0.324E-02    0.382E-03
DAV: 126    -0.245581104226E+04   -0.14263E-05   -0.47979E-04 12768   0.327E-02    0.368E-03
DAV: 127    -0.245581104039E+04    0.18644E-05   -0.48862E-04 12768   0.328E-02    0.392E-03
DAV: 128    -0.245581104112E+04   -0.72639E-06   -0.48590E-04 12768   0.323E-02    0.412E-03
DAV: 129    -0.245581104438E+04   -0.32651E-05   -0.47421E-04 12768   0.321E-02    0.430E-03
DAV: 130    -0.245581104410E+04    0.28004E-06   -0.48214E-04 12768   0.323E-02    0.460E-03
DAV: 131    -0.245581104642E+04   -0.23183E-05   -0.43864E-04 12768   0.311E-02    0.502E-03
DAV: 132    -0.245581104325E+04    0.31747E-05   -0.42552E-04 12768   0.305E-02    0.451E-03
DAV: 133    -0.245581103984E+04    0.34056E-05   -0.37831E-04 12768   0.291E-02    0.432E-03
DAV: 134    -0.245581103786E+04    0.19777E-05   -0.37938E-04 12768   0.293E-02    0.428E-03
DAV: 135    -0.245581103862E+04   -0.75697E-06   -0.37094E-04 12768   0.289E-02    0.420E-03
DAV: 136    -0.245581103694E+04    0.16825E-05   -0.36422E-04 12768   0.288E-02    0.407E-03
DAV: 137    -0.245581103640E+04    0.54025E-06   -0.34843E-04 12768   0.282E-02    0.392E-03
DAV: 138    -0.245581103622E+04    0.17569E-06   -0.34844E-04 12768   0.284E-02    0.408E-03
DAV: 139    -0.245581103614E+04    0.77722E-07   -0.34170E-04 12768   0.280E-02    0.407E-03
DAV: 140    -0.245581103595E+04    0.19442E-06   -0.33841E-04 12768   0.281E-02    0.394E-03
DAV: 141    -0.245581103238E+04    0.35650E-05   -0.32992E-04 12768   0.274E-02    0.365E-03
DAV: 142    -0.245581103326E+04   -0.87757E-06   -0.32017E-04 12768   0.272E-02    0.384E-03
DAV: 143    -0.245581103147E+04    0.17942E-05   -0.32535E-04 12768   0.272E-02    0.363E-03
DAV: 144    -0.245581103462E+04   -0.31559E-05   -0.32757E-04 12768   0.271E-02    0.371E-03
DAV: 145    -0.245581103145E+04    0.31773E-05   -0.33395E-04 12768   0.273E-02    0.343E-03
DAV: 146    -0.245581103605E+04   -0.45998E-05   -0.34516E-04 12768   0.277E-02    0.359E-03
DAV: 147    -0.245581103624E+04   -0.19502E-06   -0.38101E-04 12768   0.292E-02    0.355E-03
DAV: 148    -0.245581104210E+04   -0.58557E-05   -0.38425E-04 12768   0.289E-02    0.377E-03
DAV: 149    -0.245581103919E+04    0.29040E-05   -0.39939E-04 12768   0.295E-02    0.374E-03
DAV: 150    -0.245581104251E+04   -0.33162E-05   -0.40276E-04 12768   0.294E-02    0.356E-03
DAV: 151    -0.245581104085E+04    0.16611E-05   -0.42106E-04 12768   0.302E-02    0.376E-03
DAV: 152    -0.245581104305E+04   -0.21996E-05   -0.42525E-04 12768   0.301E-02    0.363E-03
DAV: 153    -0.245581104117E+04    0.18820E-05   -0.43459E-04 12768   0.306E-02    0.369E-03
DAV: 154    -0.245581104197E+04   -0.80672E-06   -0.43790E-04 12768   0.304E-02    0.351E-03
DAV: 155    -0.245581104108E+04    0.89726E-06   -0.42584E-04 12768   0.301E-02    0.385E-03
DAV: 156    -0.245581104148E+04   -0.40221E-06   -0.42319E-04 12768   0.299E-02    0.353E-03
DAV: 157    -0.245581104730E+04   -0.58182E-05   -0.52054E-04 12768   0.340E-02    0.392E-03
DAV: 158    -0.245581104250E+04    0.47967E-05   -0.51837E-04 12768   0.330E-02    0.369E-03
DAV: 159    -0.245581104630E+04   -0.37999E-05   -0.52125E-04 12768   0.334E-02    0.378E-03
DAV: 160    -0.245581104050E+04    0.57985E-05   -0.52908E-04 12768   0.333E-02    0.390E-03
DAV: 161    -0.245581103602E+04    0.44764E-05   -0.48298E-04 12768   0.323E-02    0.364E-03
DAV: 162    -0.245581103613E+04   -0.11067E-06   -0.45837E-04 12768   0.308E-02    0.373E-03
DAV: 163    -0.245581103033E+04    0.58023E-05   -0.41279E-04 12768   0.301E-02    0.382E-03
DAV: 164    -0.245581103200E+04   -0.16630E-05   -0.39086E-04 12768   0.290E-02    0.385E-03
DAV: 165    -0.245581102622E+04    0.57761E-05   -0.36625E-04 12768   0.283E-02    0.387E-03
DAV: 166    -0.245581102946E+04   -0.32390E-05   -0.35672E-04 12768   0.278E-02    0.389E-03
DAV: 167    -0.245581102155E+04    0.79079E-05   -0.35085E-04 12768   0.278E-02    0.345E-03
DAV: 168    -0.245581102436E+04   -0.28060E-05   -0.34115E-04 12768   0.274E-02    0.345E-03
DAV: 169    -0.245581101676E+04    0.75959E-05   -0.31311E-04 12768   0.265E-02    0.363E-03
DAV: 170    -0.245581102171E+04   -0.49453E-05   -0.30465E-04 12768   0.261E-02    0.381E-03
DAV: 171    -0.245581101770E+04    0.40008E-05   -0.29875E-04 12768   0.259E-02    0.342E-03
DAV: 172    -0.245581102540E+04   -0.76950E-05   -0.30563E-04 12768   0.269E-02    0.403E-03
DAV: 173    -0.245581102382E+04    0.15807E-05   -0.30712E-04 12768   0.273E-02    0.348E-03
DAV: 174    -0.245581102333E+04    0.48761E-06   -0.29570E-04 12768   0.263E-02    0.375E-03
DAV: 175    -0.245581102058E+04    0.27521E-05   -0.27550E-04 12768   0.255E-02    0.380E-03
DAV: 176    -0.245581102155E+04   -0.96861E-06   -0.26640E-04 12768   0.251E-02    0.402E-03
DAV: 177    -0.245581102376E+04   -0.22128E-05   -0.27944E-04 12768   0.255E-02    0.361E-03
DAV: 178    -0.245581102224E+04    0.15160E-05   -0.28485E-04 12768   0.257E-02    0.367E-03
DAV: 179    -0.245581102461E+04   -0.23676E-05   -0.28049E-04 12768   0.256E-02    0.368E-03
DAV: 180    -0.245581102156E+04    0.30478E-05   -0.27845E-04 12768   0.255E-02    0.382E-03
DAV: 181    -0.245581102935E+04   -0.77855E-05   -0.29403E-04 12768   0.265E-02    0.429E-03
DAV: 182    -0.245581103024E+04   -0.88940E-06   -0.36742E-04 12768   0.312E-02    0.439E-03
DAV: 183    -0.245581104297E+04   -0.12735E-04   -0.36866E-04 12768   0.300E-02    0.403E-03
DAV: 184    -0.245581102736E+04    0.15618E-04   -0.36885E-04 12768   0.299E-02    0.419E-03
DAV: 185    -0.245581104197E+04   -0.14612E-04   -0.36297E-04 12768   0.293E-02    0.397E-03
DAV: 186    -0.245581102689E+04    0.15082E-04   -0.36178E-04 12768   0.297E-02    0.424E-03
DAV: 187    -0.245581104024E+04   -0.13357E-04   -0.35765E-04 12768   0.294E-02    0.426E-03
DAV: 188    -0.245581102670E+04    0.13547E-04   -0.35190E-04 12768   0.298E-02    0.400E-03
DAV: 189    -0.245581103857E+04   -0.11877E-04   -0.34449E-04 12768   0.288E-02    0.390E-03
DAV: 190    -0.245581102397E+04    0.14601E-04   -0.30712E-04 12768   0.277E-02    0.395E-03
DAV: 191    -0.245581103424E+04   -0.10267E-04   -0.28890E-04 12768   0.266E-02    0.404E-03
DAV: 192    -0.245581102204E+04    0.12200E-04   -0.29854E-04 12768   0.270E-02    0.397E-03
DAV: 193    -0.245581103447E+04   -0.12432E-04   -0.28388E-04 12768   0.259E-02    0.435E-03
DAV: 194    -0.245581102384E+04    0.10627E-04   -0.29006E-04 12768   0.269E-02    0.386E-03
DAV: 195    -0.245581103206E+04   -0.82194E-05   -0.28053E-04 12768   0.264E-02    0.429E-03
DAV: 196    -0.245581102554E+04    0.65203E-05   -0.28694E-04 12768   0.270E-02    0.401E-03
DAV: 197    -0.245581103422E+04   -0.86817E-05   -0.29160E-04 12768   0.281E-02    0.456E-03
DAV: 198    -0.245581102595E+04    0.82700E-05   -0.26515E-04 12768   0.267E-02    0.357E-03
DAV: 199    -0.245581103075E+04   -0.47985E-05   -0.23692E-04 12768   0.250E-02    0.421E-03
DAV: 200    -0.245581102334E+04    0.74082E-05   -0.21111E-04 12768   0.232E-02
  24 F= -.24558110E+04 E0= -.24557802E+04  d E =-.400503E-03
 trial-energy change:   -0.000401  1 .order   -0.000393   -0.000520   -0.000265
 step:   5.6315(harm=  5.6315)  dis= 0.00756  next Energy= -2455.811153 (dE=-0.530E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581003008E+04    0.10007E-02   -0.63900E-01 13112   0.166E+00    0.150E-01
DAV:   2    -0.245581128622E+04   -0.12561E-02   -0.22666E-02 13888   0.346E-01    0.911E-02
DAV:   3    -0.245581124285E+04    0.43379E-04   -0.16694E-03 17480   0.931E-02    0.664E-02
DAV:   4    -0.245581131563E+04   -0.72785E-04   -0.88707E-04 14776   0.589E-02    0.581E-02
DAV:   5    -0.245581117714E+04    0.13850E-03   -0.50174E-04 14080   0.517E-02    0.269E-02
DAV:   6    -0.245581123460E+04   -0.57461E-04   -0.31209E-04 13768   0.436E-02    0.182E-02
DAV:   7    -0.245581122699E+04    0.76018E-05   -0.29322E-04 14336   0.334E-02    0.890E-03
DAV:   8    -0.245581122497E+04    0.20283E-05   -0.30669E-04 13336   0.311E-02    0.692E-03
DAV:   9    -0.245581121712E+04    0.78480E-05   -0.35964E-04 13192   0.306E-02    0.443E-03
DAV:  10    -0.245581121229E+04    0.48251E-05   -0.39006E-04 13160   0.337E-02    0.310E-03
DAV:  11    -0.245581121054E+04    0.17499E-05   -0.37729E-04 13288   0.303E-02    0.192E-03
DAV:  12    -0.245581120585E+04    0.46968E-05   -0.37732E-04 13048   0.299E-02    0.174E-03
DAV:  13    -0.245581120757E+04   -0.17289E-05   -0.39469E-04 12960   0.300E-02    0.154E-03
DAV:  14    -0.245581120720E+04    0.37809E-06   -0.39947E-04 12840   0.302E-02    0.112E-03
DAV:  15    -0.245581120422E+04    0.29748E-05   -0.40925E-04 12768   0.303E-02    0.961E-04
DAV:  16    -0.245581120415E+04    0.67470E-07   -0.40148E-04 12768   0.298E-02    0.116E-03
DAV:  17    -0.245581120314E+04    0.10128E-05   -0.40910E-04 12832   0.303E-02    0.915E-04
DAV:  18    -0.245581120135E+04    0.17881E-05   -0.39965E-04 12816   0.293E-02    0.160E-03
DAV:  19    -0.245581120247E+04   -0.11143E-05   -0.40891E-04 12800   0.300E-02    0.868E-04
DAV:  20    -0.245581120130E+04    0.11726E-05   -0.40254E-04 12784   0.294E-02    0.114E-03
DAV:  21    -0.245581120127E+04    0.21035E-07   -0.41473E-04 12824   0.302E-02    0.751E-04
DAV:  22    -0.245581119987E+04    0.14007E-05   -0.40491E-04 13072   0.291E-02    0.915E-04
DAV:  23    -0.245581120151E+04   -0.16319E-05   -0.42463E-04 12832   0.302E-02    0.766E-04
DAV:  24    -0.245581120016E+04    0.13473E-05   -0.42018E-04 12800   0.301E-02    0.537E-04
DAV:  25    -0.245581120369E+04   -0.35292E-05   -0.44097E-04 12776   0.305E-02    0.102E-03
DAV:  26    -0.245581120044E+04    0.32450E-05   -0.42154E-04 12768   0.297E-02    0.584E-04
DAV:  27    -0.245581120927E+04   -0.88234E-05   -0.45919E-04 12808   0.319E-02    0.106E-03
DAV:  28    -0.245581120276E+04    0.65011E-05   -0.43018E-04 12848   0.304E-02    0.818E-04
DAV:  29    -0.245581121126E+04   -0.84919E-05   -0.44650E-04 12808   0.308E-02    0.123E-03
DAV:  30    -0.245581120352E+04    0.77389E-05   -0.42817E-04 12800   0.303E-02    0.624E-04
DAV:  31    -0.245581120834E+04   -0.48272E-05   -0.41507E-04 12768   0.297E-02    0.367E-04
DAV:  32    -0.245581120517E+04    0.31760E-05   -0.42283E-04 12768   0.295E-02    0.945E-04
DAV:  33    -0.245581121259E+04   -0.74260E-05   -0.42666E-04 12768   0.300E-02    0.495E-04
DAV:  34    -0.245581120657E+04    0.60247E-05   -0.42599E-04 12768   0.299E-02    0.671E-04
DAV:  35    -0.245581121347E+04   -0.69008E-05   -0.43966E-04 12768   0.303E-02    0.409E-04
DAV:  36    -0.245581121003E+04    0.34423E-05   -0.44631E-04 12768   0.306E-02    0.716E-04
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DAV: 191    -0.245581122072E+04    0.44639E-06   -0.34611E-04 12768   0.272E-02    0.912E-05
DAV: 192    -0.245581122118E+04   -0.46558E-06   -0.34113E-04 12768   0.268E-02    0.105E-04
DAV: 193    -0.245581122066E+04    0.52636E-06   -0.34599E-04 12768   0.271E-02    0.922E-05
DAV: 194    -0.245581122122E+04   -0.56718E-06   -0.34116E-04 12768   0.268E-02    0.114E-04
DAV: 195    -0.245581122060E+04    0.61853E-06   -0.34623E-04 12768   0.271E-02    0.947E-05
DAV: 196    -0.245581122127E+04   -0.66838E-06   -0.34144E-04 12768   0.267E-02    0.114E-04
DAV: 197    -0.245581122057E+04    0.70690E-06   -0.34652E-04 12768   0.271E-02    0.101E-04
DAV: 198    -0.245581122134E+04   -0.77102E-06   -0.34198E-04 12768   0.267E-02    0.112E-04
DAV: 199    -0.245581122054E+04    0.80034E-06   -0.34694E-04 12768   0.270E-02    0.115E-04
DAV: 200    -0.245581122143E+04   -0.89683E-06   -0.34318E-04 12768   0.267E-02
  25 F= -.24558112E+04 E0= -.24557805E+04  d E =-.598592E-03
 curvature: -24.52 expect dE=-0.311E-02 dE for cont linesearch -0.102E-05
 trial: gam= 0.37723 g(F)=  0.127E-03 g(S)=  0.000E+00 ort = 0.826E-05 (trialstep = 0.333E+01)
 search vector abs. value=  0.366E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581104145E+04    0.17908E-03   -0.17909E-01 13152   0.100E+00    0.936E-02
DAV:   2    -0.245581160041E+04   -0.55896E-03   -0.83228E-03 13632   0.216E-01    0.600E-02
DAV:   3    -0.245581159131E+04    0.91049E-05   -0.11231E-03 16248   0.751E-02    0.436E-02
DAV:   4    -0.245581155959E+04    0.31716E-04   -0.57087E-04 14768   0.469E-02    0.345E-02
DAV:   5    -0.245581152392E+04    0.35670E-04   -0.48460E-04 13648   0.450E-02    0.222E-02
DAV:   6    -0.245581155748E+04   -0.33556E-04   -0.33447E-04 13376   0.371E-02    0.111E-02
DAV:   7    -0.245581153580E+04    0.21679E-04   -0.27256E-04 14416   0.283E-02    0.639E-03
DAV:   8    -0.245581154399E+04   -0.81871E-05   -0.28199E-04 13448   0.276E-02    0.523E-03
DAV:   9    -0.245581153504E+04    0.89462E-05   -0.29237E-04 13176   0.262E-02    0.248E-03
DAV:  10    -0.245581153720E+04   -0.21559E-05   -0.31476E-04 13272   0.269E-02    0.173E-03
DAV:  11    -0.245581153691E+04    0.28677E-06   -0.33380E-04 13208   0.274E-02    0.145E-03
DAV:  12    -0.245581153623E+04    0.67525E-06   -0.35140E-04 12904   0.280E-02    0.804E-04
DAV:  13    -0.245581153570E+04    0.53133E-06   -0.36165E-04 12768   0.282E-02    0.644E-04
DAV:  14    -0.245581153908E+04   -0.33797E-05   -0.38222E-04 12768   0.290E-02    0.523E-04
DAV:  15    -0.245581153704E+04    0.20414E-05   -0.39368E-04 12768   0.293E-02    0.502E-04
DAV:  16    -0.245581153992E+04   -0.28804E-05   -0.40839E-04 12768   0.299E-02    0.417E-04
DAV:  17    -0.245581153755E+04    0.23738E-05   -0.41029E-04 12768   0.298E-02    0.254E-04
DAV:  18    -0.245581154052E+04   -0.29728E-05   -0.41879E-04 12768   0.301E-02    0.415E-04
DAV:  19    -0.245581153779E+04    0.27274E-05   -0.41907E-04 12768   0.300E-02    0.235E-04
DAV:  20    -0.245581154112E+04   -0.33285E-05   -0.42412E-04 12768   0.302E-02    0.428E-04
DAV:  21    -0.245581153794E+04    0.31777E-05   -0.42286E-04 12768   0.300E-02    0.186E-04
DAV:  22    -0.245581154164E+04   -0.36931E-05   -0.42767E-04 12768   0.302E-02    0.501E-04
DAV:  23    -0.245581153803E+04    0.36067E-05   -0.42715E-04 12768   0.301E-02    0.186E-04
DAV:  24    -0.245581154186E+04   -0.38334E-05   -0.42927E-04 12768   0.302E-02    0.513E-04
DAV:  25    -0.245581153802E+04    0.38392E-05   -0.42860E-04 12768   0.301E-02    0.198E-04
DAV:  26    -0.245581154189E+04   -0.38683E-05   -0.42885E-04 12768   0.301E-02    0.508E-04
DAV:  27    -0.245581153806E+04    0.38303E-05   -0.42914E-04 12768   0.300E-02    0.195E-04
DAV:  28    -0.245581154184E+04   -0.37818E-05   -0.42886E-04 12768   0.300E-02    0.490E-04
DAV:  29    -0.245581153801E+04    0.38356E-05   -0.42810E-04 12768   0.299E-02    0.210E-04
DAV:  30    -0.245581154176E+04   -0.37560E-05   -0.42696E-04 12768   0.299E-02    0.482E-04
DAV:  31    -0.245581153800E+04    0.37625E-05   -0.42657E-04 12768   0.298E-02    0.215E-04
DAV:  32    -0.245581154175E+04   -0.37443E-05   -0.42646E-04 12768   0.298E-02    0.478E-04
DAV:  33    -0.245581153806E+04    0.36894E-05   -0.42681E-04 12768   0.298E-02    0.221E-04
DAV:  34    -0.245581154213E+04   -0.40759E-05   -0.43070E-04 12768   0.299E-02    0.471E-04
DAV:  35    -0.245581153773E+04    0.43989E-05   -0.42296E-04 12768   0.296E-02    0.319E-04
DAV:  36    -0.245581154472E+04   -0.69891E-05   -0.44300E-04 12768   0.303E-02    0.512E-04
DAV:  37    -0.245581153742E+04    0.72997E-05   -0.41517E-04 12768   0.295E-02    0.484E-04
DAV:  38    -0.245581154583E+04   -0.84107E-05   -0.41606E-04 12768   0.295E-02    0.532E-04
DAV:  39    -0.245581153718E+04    0.86573E-05   -0.41603E-04 12768   0.296E-02    0.357E-04
DAV:  40    -0.245581154566E+04   -0.84808E-05   -0.41528E-04 12768   0.295E-02    0.493E-04
DAV:  41    -0.245581153763E+04    0.80259E-05   -0.41190E-04 12768   0.295E-02    0.360E-04
DAV:  42    -0.245581154726E+04   -0.96262E-05   -0.41181E-04 12768   0.294E-02    0.543E-04
DAV:  43    -0.245581153769E+04    0.95671E-05   -0.41256E-04 12768   0.296E-02    0.382E-04
DAV:  44    -0.245581154520E+04   -0.75061E-05   -0.39901E-04 12768   0.290E-02    0.526E-04
DAV:  45    -0.245581153767E+04    0.75282E-05   -0.41354E-04 12768   0.295E-02    0.395E-04
DAV:  46    -0.245581154336E+04   -0.56905E-05   -0.39784E-04 12768   0.290E-02    0.542E-04
DAV:  47    -0.245581153961E+04    0.37504E-05   -0.44514E-04 12768   0.303E-02    0.557E-04
DAV:  48    -0.245581153763E+04    0.19823E-05   -0.36726E-04 12768   0.281E-02    0.693E-04
DAV:  49    -0.245581153390E+04    0.37244E-05   -0.34519E-04 12768   0.266E-02    0.718E-04
DAV:  50    -0.245581153337E+04    0.53476E-06   -0.23903E-04 12768   0.233E-02    0.102E-03
DAV:  51    -0.245581152122E+04    0.12150E-04   -0.17878E-04 12768   0.197E-02    0.128E-03
DAV:  52    -0.245581152676E+04   -0.55427E-05   -0.15507E-04 12768   0.185E-02    0.132E-03
DAV:  53    -0.245581152101E+04    0.57528E-05   -0.14156E-04 12768   0.175E-02    0.127E-03
DAV:  54    -0.245581152481E+04   -0.38040E-05   -0.14505E-04 12768   0.178E-02    0.124E-03
DAV:  55    -0.245581152097E+04    0.38448E-05   -0.13247E-04 12768   0.166E-02    0.158E-03
DAV:  56    -0.245581151876E+04    0.22103E-05   -0.12750E-04 12768   0.166E-02    0.163E-03
DAV:  57    -0.245581152087E+04   -0.21133E-05   -0.11487E-04 12768   0.156E-02    0.194E-03
DAV:  58    -0.245581151312E+04    0.77516E-05   -0.12527E-04 12768   0.167E-02    0.142E-03
DAV:  59    -0.245581152196E+04   -0.88461E-05   -0.11786E-04 12768   0.160E-02    0.113E-03
DAV:  60    -0.245581151550E+04    0.64648E-05   -0.15096E-04 12768   0.184E-02    0.899E-04
DAV:  61    -0.245581152409E+04   -0.85877E-05   -0.15524E-04 12768   0.184E-02    0.114E-03
DAV:  62    -0.245581151231E+04    0.11776E-04   -0.12252E-04 12768   0.165E-02    0.137E-03
DAV:  63    -0.245581151659E+04   -0.42825E-05   -0.10573E-04 12768   0.152E-02    0.142E-03
DAV:  64    -0.245581151201E+04    0.45872E-05   -0.10379E-04 12768   0.152E-02    0.115E-03
DAV:  65    -0.245581151712E+04   -0.51146E-05   -0.97161E-05 12768   0.146E-02    0.112E-03
DAV:  66    -0.245581151195E+04    0.51657E-05   -0.96513E-05 12768   0.147E-02    0.111E-03
DAV:  67    -0.245581151573E+04   -0.37751E-05   -0.90356E-05 12768   0.140E-02    0.105E-03
DAV:  68    -0.245581151288E+04    0.28462E-05   -0.92455E-05 12768   0.143E-02    0.107E-03
DAV:  69    -0.245581151611E+04   -0.32264E-05   -0.89267E-05 12768   0.139E-02    0.105E-03
DAV:  70    -0.245581151248E+04    0.36298E-05   -0.87308E-05 12768   0.139E-02    0.107E-03
DAV:  71    -0.245581151547E+04   -0.29928E-05   -0.83662E-05 12768   0.135E-02    0.104E-03
DAV:  72    -0.245581151214E+04    0.33330E-05   -0.87628E-05 12768   0.140E-02    0.117E-03
DAV:  73    -0.245581151764E+04   -0.55034E-05   -0.85453E-05 12768   0.136E-02    0.115E-03
DAV:  74    -0.245581151266E+04    0.49860E-05   -0.87459E-05 12768   0.139E-02    0.123E-03
DAV:  75    -0.245581151687E+04   -0.42079E-05   -0.84121E-05 12768   0.135E-02    0.111E-03
DAV:  76    -0.245581151302E+04    0.38475E-05   -0.89250E-05 12768   0.141E-02    0.127E-03
DAV:  77    -0.245581151911E+04   -0.60903E-05   -0.18252E-04 12768   0.234E-02    0.246E-03
DAV:  78    -0.245581153032E+04   -0.11217E-04   -0.15447E-04 12768   0.200E-02    0.342E-03
DAV:  79    -0.245581152797E+04    0.23566E-05   -0.15978E-04 12768   0.199E-02    0.350E-03
DAV:  80    -0.245581152700E+04    0.96665E-06   -0.16329E-04 12768   0.193E-02    0.317E-03
DAV:  81    -0.245581152884E+04   -0.18344E-05   -0.17289E-04 12768   0.195E-02    0.333E-03
DAV:  82    -0.245581152570E+04    0.31391E-05   -0.18339E-04 12768   0.202E-02    0.342E-03
DAV:  83    -0.245581153093E+04   -0.52364E-05   -0.18536E-04 12768   0.198E-02    0.352E-03
DAV:  84    -0.245581152897E+04    0.19675E-05   -0.16711E-04 12768   0.193E-02    0.420E-03
DAV:  85    -0.245581153486E+04   -0.58902E-05   -0.16965E-04 12768   0.191E-02    0.441E-03
DAV:  86    -0.245581152846E+04    0.64006E-05   -0.17141E-04 12768   0.193E-02    0.423E-03
DAV:  87    -0.245581153260E+04   -0.41407E-05   -0.27449E-04 12768   0.260E-02    0.138E-03
DAV:  88    -0.245581152527E+04    0.73231E-05   -0.26082E-04 12768   0.267E-02    0.291E-03
DAV:  89    -0.245581153865E+04   -0.13380E-04   -0.25078E-04 12768   0.251E-02    0.267E-03
DAV:  90    -0.245581152752E+04    0.11135E-04   -0.21885E-04 12768   0.222E-02    0.314E-03
DAV:  91    -0.245581154082E+04   -0.13300E-04   -0.23379E-04 12768   0.226E-02    0.228E-03
DAV:  92    -0.245581153157E+04    0.92497E-05   -0.27589E-04 12768   0.250E-02    0.377E-03
DAV:  93    -0.245581154540E+04   -0.13836E-04   -0.27473E-04 12768   0.250E-02    0.354E-03
DAV:  94    -0.245581153414E+04    0.11268E-04   -0.25064E-04 12768   0.229E-02    0.353E-03
DAV:  95    -0.245581154147E+04   -0.73324E-05   -0.24720E-04 12768   0.222E-02    0.289E-03
DAV:  96    -0.245581153578E+04    0.56890E-05   -0.25502E-04 12768   0.230E-02    0.343E-03
DAV:  97    -0.245581154036E+04   -0.45842E-05   -0.23145E-04 12768   0.218E-02    0.374E-03
DAV:  98    -0.245581153925E+04    0.11103E-05   -0.22914E-04 12768   0.217E-02    0.424E-03
DAV:  99    -0.245581154087E+04   -0.16142E-05   -0.22106E-04 12768   0.214E-02    0.383E-03
DAV: 100    -0.245581153703E+04    0.38398E-05   -0.21435E-04 12768   0.212E-02    0.398E-03
DAV: 101    -0.245581153983E+04   -0.27969E-05   -0.21901E-04 12768   0.212E-02    0.344E-03
DAV: 102    -0.245581153716E+04    0.26690E-05   -0.23224E-04 12768   0.220E-02    0.396E-03
DAV: 103    -0.245581154022E+04   -0.30683E-05   -0.23141E-04 12768   0.218E-02    0.363E-03
DAV: 104    -0.245581153789E+04    0.23349E-05   -0.24215E-04 12768   0.223E-02    0.401E-03
DAV: 105    -0.245581154053E+04   -0.26439E-05   -0.24573E-04 12768   0.222E-02    0.341E-03
DAV: 106    -0.245581153660E+04    0.39363E-05   -0.25793E-04 12768   0.229E-02    0.380E-03
DAV: 107    -0.245581154045E+04   -0.38534E-05   -0.26477E-04 12768   0.230E-02    0.316E-03
DAV: 108    -0.245581153576E+04    0.46861E-05   -0.28119E-04 12768   0.238E-02    0.342E-03
DAV: 109    -0.245581154000E+04   -0.42382E-05   -0.28896E-04 12768   0.239E-02    0.316E-03
DAV: 110    -0.245581153646E+04    0.35436E-05   -0.30230E-04 12768   0.244E-02    0.339E-03
DAV: 111    -0.245581154138E+04   -0.49237E-05   -0.32332E-04 12768   0.251E-02    0.284E-03
DAV: 112    -0.245581153666E+04    0.47207E-05   -0.31862E-04 12768   0.251E-02    0.276E-03
DAV: 113    -0.245581154113E+04   -0.44709E-05   -0.31961E-04 12768   0.250E-02    0.252E-03
DAV: 114    -0.245581153613E+04    0.50068E-05   -0.33110E-04 12768   0.256E-02    0.248E-03
DAV: 115    -0.245581154218E+04   -0.60548E-05   -0.34142E-04 12768   0.259E-02    0.213E-03
DAV: 116    -0.245581153651E+04    0.56711E-05   -0.34392E-04 12768   0.261E-02    0.228E-03
DAV: 117    -0.245581154286E+04   -0.63481E-05   -0.35433E-04 12768   0.266E-02    0.142E-03
DAV: 118    -0.245581153435E+04    0.85074E-05   -0.35630E-04 12768   0.270E-02    0.172E-03
DAV: 119    -0.245581154465E+04   -0.10304E-04   -0.36739E-04 12768   0.272E-02    0.147E-03
DAV: 120    -0.245581153531E+04    0.93471E-05   -0.37209E-04 12768   0.274E-02    0.160E-03
DAV: 121    -0.245581154493E+04   -0.96200E-05   -0.37928E-04 12768   0.276E-02    0.146E-03
DAV: 122    -0.245581153165E+04    0.13281E-04   -0.37116E-04 12768   0.277E-02    0.133E-03
DAV: 123    -0.245581154235E+04   -0.10701E-04   -0.35434E-04 12768   0.269E-02    0.126E-03
DAV: 124    -0.245581153304E+04    0.93030E-05   -0.35748E-04 12768   0.270E-02    0.153E-03
DAV: 125    -0.245581154482E+04   -0.11771E-04   -0.37157E-04 12768   0.274E-02    0.131E-03
DAV: 126    -0.245581153297E+04    0.11848E-04   -0.37121E-04 12768   0.274E-02    0.133E-03
DAV: 127    -0.245581153972E+04   -0.67501E-05   -0.34288E-04 12768   0.266E-02    0.169E-03
DAV: 128    -0.245581153382E+04    0.59021E-05   -0.35595E-04 12768   0.269E-02    0.217E-03
DAV: 129    -0.245581154124E+04   -0.74199E-05   -0.35988E-04 12768   0.270E-02    0.190E-03
DAV: 130    -0.245581153329E+04    0.79498E-05   -0.36222E-04 12768   0.271E-02    0.202E-03
DAV: 131    -0.245581154078E+04   -0.74974E-05   -0.36031E-04 12768   0.269E-02    0.177E-03
DAV: 132    -0.245581153316E+04    0.76277E-05   -0.35165E-04 12768   0.267E-02    0.180E-03
DAV: 133    -0.245581154071E+04   -0.75593E-05   -0.35135E-04 12768   0.266E-02    0.151E-03
DAV: 134    -0.245581153370E+04    0.70198E-05   -0.32142E-04 12768   0.257E-02    0.926E-04
DAV: 135    -0.245581154240E+04   -0.87046E-05   -0.32802E-04 12768   0.260E-02    0.112E-03
DAV: 136    -0.245581153471E+04    0.76900E-05   -0.31059E-04 12768   0.253E-02    0.891E-04
DAV: 137    -0.245581154547E+04   -0.10757E-04   -0.32302E-04 12768   0.258E-02    0.134E-03
DAV: 138    -0.245581153581E+04    0.96531E-05   -0.30955E-04 12768   0.253E-02    0.999E-04
DAV: 139    -0.245581154365E+04   -0.78342E-05   -0.30453E-04 12768   0.253E-02    0.134E-03
DAV: 140    -0.245581153560E+04    0.80517E-05   -0.29298E-04 12768   0.247E-02    0.959E-04
DAV: 141    -0.245581154313E+04   -0.75375E-05   -0.29390E-04 12768   0.249E-02    0.126E-03
DAV: 142    -0.245581153761E+04    0.55245E-05   -0.28211E-04 12768   0.244E-02    0.813E-04
DAV: 143    -0.245581154189E+04   -0.42779E-05   -0.27663E-04 12768   0.243E-02    0.109E-03
DAV: 144    -0.245581153635E+04    0.55402E-05   -0.26774E-04 12768   0.238E-02    0.838E-04
DAV: 145    -0.245581154175E+04   -0.54042E-05   -0.26819E-04 12768   0.239E-02    0.105E-03
DAV: 146    -0.245581153589E+04    0.58603E-05   -0.26788E-04 12768   0.238E-02    0.958E-04
DAV: 147    -0.245581154207E+04   -0.61840E-05   -0.27467E-04 12768   0.242E-02    0.100E-03
DAV: 148    -0.245581153475E+04    0.73245E-05   -0.27187E-04 12768   0.239E-02    0.898E-04
DAV: 149    -0.245581154175E+04   -0.69992E-05   -0.27272E-04 12768   0.241E-02    0.913E-04
DAV: 150    -0.245581153577E+04    0.59820E-05   -0.28414E-04 12768   0.246E-02    0.115E-03
DAV: 151    -0.245581154203E+04   -0.62670E-05   -0.27159E-04 12768   0.240E-02    0.115E-03
DAV: 152    -0.245581153517E+04    0.68687E-05   -0.27736E-04 12768   0.241E-02    0.117E-03
DAV: 153    -0.245581154266E+04   -0.74967E-05   -0.27910E-04 12768   0.242E-02    0.116E-03
DAV: 154    -0.245581153444E+04    0.82188E-05   -0.28550E-04 12768   0.243E-02    0.119E-03
DAV: 155    -0.245581154462E+04   -0.10172E-04   -0.28494E-04 12768   0.243E-02    0.120E-03
DAV: 156    -0.245581153357E+04    0.11047E-04   -0.29051E-04 12768   0.244E-02    0.115E-03
DAV: 157    -0.245581154575E+04   -0.12179E-04   -0.29139E-04 12768   0.244E-02    0.126E-03
DAV: 158    -0.245581153346E+04    0.12291E-04   -0.29367E-04 12768   0.245E-02    0.110E-03
DAV: 159    -0.245581154557E+04   -0.12114E-04   -0.29345E-04 12768   0.245E-02    0.119E-03
DAV: 160    -0.245581153353E+04    0.12042E-04   -0.29691E-04 12768   0.246E-02    0.969E-04
DAV: 161    -0.245581154518E+04   -0.11646E-04   -0.29796E-04 12768   0.247E-02    0.105E-03
DAV: 162    -0.245581153388E+04    0.11298E-04   -0.30446E-04 12768   0.250E-02    0.810E-04
DAV: 163    -0.245581154474E+04   -0.10862E-04   -0.30508E-04 12768   0.251E-02    0.101E-03
DAV: 164    -0.245581153428E+04    0.10456E-04   -0.30798E-04 12768   0.252E-02    0.722E-04
DAV: 165    -0.245581154445E+04   -0.10168E-04   -0.30911E-04 12768   0.252E-02    0.837E-04
DAV: 166    -0.245581153409E+04    0.10360E-04   -0.31684E-04 12768   0.256E-02    0.606E-04
DAV: 167    -0.245581154355E+04   -0.94582E-05   -0.31449E-04 12768   0.254E-02    0.485E-04
DAV: 168    -0.245581153419E+04    0.93639E-05   -0.32006E-04 12768   0.256E-02    0.465E-04
DAV: 169    -0.245581154245E+04   -0.82679E-05   -0.31576E-04 12768   0.254E-02    0.501E-04
DAV: 170    -0.245581153536E+04    0.70982E-05   -0.32599E-04 12768   0.259E-02    0.610E-04
DAV: 171    -0.245581154270E+04   -0.73397E-05   -0.32223E-04 12768   0.257E-02    0.856E-04
DAV: 172    -0.245581153387E+04    0.88231E-05   -0.34838E-04 12768   0.277E-02    0.388E-04
DAV: 173    -0.245581153964E+04   -0.57640E-05   -0.29957E-04 12768   0.254E-02    0.115E-03
DAV: 174    -0.245581153185E+04    0.77889E-05   -0.28950E-04 12768   0.250E-02    0.876E-04
DAV: 175    -0.245581153698E+04   -0.51337E-05   -0.27986E-04 12768   0.245E-02    0.102E-03
DAV: 176    -0.245581153224E+04    0.47421E-05   -0.28171E-04 12768   0.245E-02    0.677E-04
DAV: 177    -0.245581153600E+04   -0.37583E-05   -0.27840E-04 12768   0.243E-02    0.649E-04
DAV: 178    -0.245581153301E+04    0.29895E-05   -0.27857E-04 12768   0.243E-02    0.439E-04
DAV: 179    -0.245581153586E+04   -0.28572E-05   -0.27961E-04 12768   0.243E-02    0.602E-04
DAV: 180    -0.245581153372E+04    0.21451E-05   -0.27864E-04 12768   0.242E-02    0.464E-04
DAV: 181    -0.245581153529E+04   -0.15653E-05   -0.27728E-04 12768   0.242E-02    0.599E-04
DAV: 182    -0.245581153498E+04    0.30508E-06   -0.27834E-04 12768   0.242E-02    0.600E-04
DAV: 183    -0.245581153360E+04    0.13791E-05   -0.27614E-04 12768   0.243E-02    0.669E-04
DAV: 184    -0.245581153376E+04   -0.16263E-06   -0.26701E-04 12768   0.238E-02    0.529E-04
DAV: 185    -0.245581153478E+04   -0.10148E-05   -0.27754E-04 12768   0.245E-02    0.565E-04
DAV: 186    -0.245581153199E+04    0.27922E-05   -0.25759E-04 12768   0.236E-02    0.628E-04
DAV: 187    -0.245581153532E+04   -0.33303E-05   -0.28238E-04 12768   0.249E-02    0.117E-03
DAV: 188    -0.245581153531E+04    0.57917E-08   -0.26092E-04 12768   0.242E-02    0.842E-04
DAV: 189    -0.245581153264E+04    0.26736E-05   -0.24642E-04 12768   0.232E-02    0.123E-03
DAV: 190    -0.245581153415E+04   -0.15080E-05   -0.24624E-04 12768   0.231E-02    0.681E-04
DAV: 191    -0.245581153114E+04    0.30027E-05   -0.24891E-04 12768   0.234E-02    0.108E-03
DAV: 192    -0.245581153384E+04   -0.27019E-05   -0.25212E-04 12768   0.237E-02    0.973E-04
DAV: 193    -0.245581153706E+04   -0.32119E-05   -0.26178E-04 12768   0.240E-02    0.152E-03
DAV: 194    -0.245581153501E+04    0.20483E-05   -0.27758E-04 12768   0.245E-02    0.903E-04
DAV: 195    -0.245581153856E+04   -0.35481E-05   -0.29135E-04 12768   0.251E-02    0.135E-03
DAV: 196    -0.245581153529E+04    0.32673E-05   -0.30187E-04 12768   0.254E-02    0.882E-04
DAV: 197    -0.245581154176E+04   -0.64718E-05   -0.32000E-04 12768   0.261E-02    0.958E-04
DAV: 198    -0.245581153479E+04    0.69682E-05   -0.32346E-04 12768   0.264E-02    0.720E-04
DAV: 199    -0.245581154383E+04   -0.90414E-05   -0.33195E-04 12768   0.265E-02    0.818E-04
DAV: 200    -0.245581153372E+04    0.10114E-04   -0.32666E-04 12768   0.265E-02
  26 F= -.24558115E+04 E0= -.24557808E+04  d E =-.312286E-03
 trial-energy change:   -0.000312  1 .order   -0.000335   -0.000433   -0.000238
 step:   7.3863(harm=  7.3863)  dis= 0.00465  next Energy= -2455.811701 (dE=-0.480E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581091868E+04    0.62516E-03   -0.26416E-01 13184   0.122E+00    0.113E-01
DAV:   2    -0.245581172092E+04   -0.80224E-03   -0.12074E-02 13632   0.261E-01    0.728E-02
DAV:   3    -0.245581171321E+04    0.77109E-05   -0.14660E-03 16424   0.861E-02    0.529E-02
DAV:   4    -0.245581167809E+04    0.35119E-04   -0.78330E-04 14560   0.548E-02    0.420E-02
DAV:   5    -0.245581163686E+04    0.41235E-04   -0.58744E-04 13696   0.505E-02    0.268E-02
DAV:   6    -0.245581167102E+04   -0.34169E-04   -0.41238E-04 13504   0.419E-02    0.135E-02
DAV:   7    -0.245581165011E+04    0.20916E-04   -0.32794E-04 14712   0.312E-02    0.775E-03
DAV:   8    -0.245581165763E+04   -0.75185E-05   -0.33534E-04 13640   0.299E-02    0.621E-03
DAV:   9    -0.245581165027E+04    0.73557E-05   -0.34585E-04 13232   0.284E-02    0.291E-03
DAV:  10    -0.245581164756E+04    0.27110E-05   -0.36344E-04 13312   0.292E-02    0.218E-03
DAV:  11    -0.245581165157E+04   -0.40109E-05   -0.37377E-04 13168   0.291E-02    0.152E-03
DAV:  12    -0.245581164601E+04    0.55617E-05   -0.38179E-04 13080   0.295E-02    0.100E-03
DAV:  13    -0.245581164950E+04   -0.34849E-05   -0.38330E-04 12768   0.293E-02    0.689E-04
DAV:  14    -0.245581164772E+04    0.17708E-05   -0.38765E-04 12768   0.297E-02    0.566E-04
DAV:  15    -0.245581165027E+04   -0.25487E-05   -0.39163E-04 12768   0.297E-02    0.572E-04
DAV:  16    -0.245581164744E+04    0.28372E-05   -0.39281E-04 12768   0.300E-02    0.518E-04
DAV:  17    -0.245581165080E+04   -0.33663E-05   -0.39033E-04 12768   0.299E-02    0.309E-04
DAV:  18    -0.245581164786E+04    0.29409E-05   -0.39255E-04 12768   0.302E-02    0.445E-04
DAV:  19    -0.245581165086E+04   -0.29965E-05   -0.39131E-04 12768   0.300E-02    0.318E-04
DAV:  20    -0.245581164831E+04    0.25435E-05   -0.39064E-04 12768   0.303E-02    0.515E-04
DAV:  21    -0.245581165085E+04   -0.25407E-05   -0.38757E-04 12768   0.301E-02    0.347E-04
DAV:  22    -0.245581164846E+04    0.23995E-05   -0.39013E-04 12768   0.303E-02    0.706E-04
DAV:  23    -0.245581165028E+04   -0.18277E-05   -0.38608E-04 12768   0.301E-02    0.408E-04
DAV:  24    -0.245581164819E+04    0.20968E-05   -0.38494E-04 12768   0.301E-02    0.781E-04
DAV:  25    -0.245581165019E+04   -0.20071E-05   -0.38600E-04 12768   0.300E-02    0.372E-04
DAV:  26    -0.245581164827E+04    0.19249E-05   -0.38767E-04 12768   0.303E-02    0.764E-04
DAV:  27    -0.245581164920E+04   -0.93158E-06   -0.37731E-04 12768   0.297E-02    0.488E-04
DAV:  28    -0.245581164807E+04    0.11254E-05   -0.37606E-04 12768   0.295E-02    0.974E-04
DAV:  29    -0.245581164773E+04    0.34624E-06   -0.36532E-04 12768   0.291E-02    0.630E-04
DAV:  30    -0.245581164761E+04    0.12181E-06   -0.36112E-04 12768   0.288E-02    0.108E-03
DAV:  31    -0.245581164626E+04    0.13447E-05   -0.35531E-04 12768   0.285E-02    0.700E-04
DAV:  32    -0.245581164687E+04   -0.61042E-06   -0.34749E-04 12768   0.283E-02    0.943E-04
DAV:  33    -0.245581165024E+04   -0.33721E-05   -0.38160E-04 12768   0.293E-02    0.235E-04
DAV:  34    -0.245581165220E+04   -0.19538E-05   -0.37998E-04 12768   0.307E-02    0.768E-04
DAV:  35    -0.245581164846E+04    0.37408E-05   -0.36258E-04 12768   0.291E-02    0.101E-03
DAV:  36    -0.245581165108E+04   -0.26246E-05   -0.37941E-04 12768   0.294E-02    0.539E-04
DAV:  37    -0.245581165033E+04    0.75659E-06   -0.39359E-04 12768   0.297E-02    0.119E-03
DAV:  38    -0.245581165486E+04   -0.45349E-05   -0.41113E-04 12768   0.308E-02    0.122E-03
DAV:  39    -0.245581164983E+04    0.50300E-05   -0.40109E-04 12768   0.298E-02    0.129E-03
DAV:  40    -0.245581165476E+04   -0.49266E-05   -0.40633E-04 12768   0.301E-02    0.102E-03
DAV:  41    -0.245581165089E+04    0.38700E-05   -0.40165E-04 12768   0.296E-02    0.124E-03
DAV:  42    -0.245581165432E+04   -0.34299E-05   -0.40982E-04 12768   0.300E-02    0.107E-03
DAV:  43    -0.245581165148E+04    0.28402E-05   -0.40745E-04 12768   0.297E-02    0.109E-03
DAV:  44    -0.245581165363E+04   -0.21582E-05   -0.41415E-04 12768   0.301E-02    0.105E-03
DAV:  45    -0.245581165219E+04    0.14478E-05   -0.40807E-04 12768   0.297E-02    0.965E-04
DAV:  46    -0.245581165301E+04   -0.82712E-06   -0.41426E-04 12768   0.301E-02    0.116E-03
DAV:  47    -0.245581165208E+04    0.93706E-06   -0.40445E-04 12768   0.297E-02    0.929E-04
DAV:  48    -0.245581165015E+04    0.19239E-05   -0.39845E-04 12768   0.295E-02    0.796E-04
DAV:  49    -0.245581165130E+04   -0.11509E-05   -0.38841E-04 12768   0.291E-02    0.555E-04
DAV:  50    -0.245581164795E+04    0.33547E-05   -0.37972E-04 12768   0.289E-02    0.423E-04
DAV:  51    -0.245581165119E+04   -0.32439E-05   -0.37377E-04 12768   0.286E-02    0.328E-04
DAV:  52    -0.245581164760E+04    0.35905E-05   -0.37500E-04 12768   0.289E-02    0.364E-04
DAV:  53    -0.245581165134E+04   -0.37343E-05   -0.37349E-04 12768   0.288E-02    0.294E-04
DAV:  54    -0.245581164758E+04    0.37548E-05   -0.37545E-04 12768   0.290E-02    0.340E-04
DAV:  55    -0.245581165113E+04   -0.35492E-05   -0.37238E-04 12768   0.288E-02    0.218E-04
DAV:  56    -0.245581164765E+04    0.34866E-05   -0.37355E-04 12768   0.290E-02    0.308E-04
DAV:  57    -0.245581165094E+04   -0.32920E-05   -0.37050E-04 12768   0.288E-02    0.238E-04
DAV:  58    -0.245581164774E+04    0.31969E-05   -0.37280E-04 12768   0.290E-02    0.356E-04
DAV:  59    -0.245581165058E+04   -0.28422E-05   -0.36735E-04 12768   0.287E-02    0.217E-04
DAV:  60    -0.245581164781E+04    0.27772E-05   -0.36939E-04 12768   0.289E-02    0.272E-04
DAV:  61    -0.245581165027E+04   -0.24643E-05   -0.36150E-04 12768   0.285E-02    0.213E-04
DAV:  62    -0.245581164777E+04    0.25006E-05   -0.36360E-04 12768   0.287E-02    0.261E-04
DAV:  63    -0.245581164935E+04   -0.15781E-05   -0.34808E-04 12768   0.280E-02    0.255E-04
DAV:  64    -0.245581164742E+04    0.19219E-05   -0.34872E-04 12768   0.282E-02    0.199E-04
DAV:  65    -0.245581164900E+04   -0.15744E-05   -0.33811E-04 12768   0.276E-02    0.223E-04
DAV:  66    -0.245581164719E+04    0.18080E-05   -0.33932E-04 12768   0.278E-02    0.152E-04
DAV:  67    -0.245581164790E+04   -0.71352E-06   -0.32317E-04 12768   0.270E-02    0.140E-04
DAV:  68    -0.245581164671E+04    0.11905E-05   -0.32225E-04 12768   0.271E-02    0.115E-04
DAV:  69    -0.245581164744E+04   -0.72489E-06   -0.31242E-04 12768   0.265E-02    0.153E-04
DAV:  70    -0.245581164662E+04    0.81802E-06   -0.31538E-04 12768   0.267E-02    0.142E-04
DAV:  71    -0.245581164725E+04   -0.63176E-06   -0.31103E-04 12768   0.262E-02    0.185E-04
DAV:  72    -0.245581164713E+04    0.12104E-06   -0.31920E-04 12768   0.266E-02    0.147E-04
DAV:  73    -0.245581164736E+04   -0.23079E-06   -0.31994E-04 12768   0.264E-02    0.241E-04
DAV:  74    -0.245581164817E+04   -0.80602E-06   -0.33275E-04 12768   0.268E-02    0.192E-04
DAV:  75    -0.245581164785E+04    0.32185E-06   -0.33924E-04 12768   0.269E-02    0.313E-04
DAV:  76    -0.245581164972E+04   -0.18681E-05   -0.35622E-04 12768   0.275E-02    0.227E-04
DAV:  77    -0.245581164867E+04    0.10475E-05   -0.36743E-04 12768   0.278E-02    0.368E-04
DAV:  78    -0.245581165138E+04   -0.27077E-05   -0.38369E-04 12768   0.284E-02    0.246E-04
DAV:  79    -0.245581164944E+04    0.19321E-05   -0.39554E-04 12768   0.289E-02    0.383E-04
DAV:  80    -0.245581165253E+04   -0.30894E-05   -0.40394E-04 12768   0.291E-02    0.235E-04
DAV:  81    -0.245581164982E+04    0.27166E-05   -0.41236E-04 12768   0.295E-02    0.376E-04
DAV:  82    -0.245581165293E+04   -0.31124E-05   -0.41150E-04 12768   0.294E-02    0.230E-04
DAV:  83    -0.245581164985E+04    0.30776E-05   -0.41672E-04 12768   0.297E-02    0.358E-04
DAV:  84    -0.245581165297E+04   -0.31184E-05   -0.41160E-04 12768   0.294E-02    0.228E-04
DAV:  85    -0.245581164974E+04    0.32248E-05   -0.41548E-04 12768   0.297E-02    0.339E-04
DAV:  86    -0.245581165282E+04   -0.30778E-05   -0.40860E-04 12768   0.293E-02    0.233E-04
DAV:  87    -0.245581164959E+04    0.32349E-05   -0.41185E-04 12768   0.296E-02    0.314E-04
DAV:  88    -0.245581165264E+04   -0.30538E-05   -0.40477E-04 12768   0.291E-02    0.234E-04
DAV:  89    -0.245581164950E+04    0.31403E-05   -0.40881E-04 12768   0.294E-02    0.300E-04
DAV:  90    -0.245581165256E+04   -0.30572E-05   -0.40288E-04 12768   0.290E-02    0.237E-04
DAV:  91    -0.245581164949E+04    0.30692E-05   -0.40771E-04 12768   0.294E-02    0.287E-04
DAV:  92    -0.245581165255E+04   -0.30640E-05   -0.40270E-04 12768   0.290E-02    0.243E-04
DAV:  93    -0.245581164953E+04    0.30256E-05   -0.40794E-04 12768   0.293E-02    0.278E-04
DAV:  94    -0.245581165259E+04   -0.30677E-05   -0.40358E-04 12768   0.290E-02    0.253E-04
DAV:  95    -0.245581164959E+04    0.30068E-05   -0.40914E-04 12768   0.294E-02    0.270E-04
DAV:  96    -0.245581165269E+04   -0.30996E-05   -0.40532E-04 12768   0.290E-02    0.263E-04
DAV:  97    -0.245581164970E+04    0.29898E-05   -0.41137E-04 12768   0.294E-02    0.273E-04
DAV:  98    -0.245581165287E+04   -0.31730E-05   -0.40853E-04 12768   0.291E-02    0.249E-04
DAV:  99    -0.245581164977E+04    0.31032E-05   -0.41432E-04 12768   0.295E-02    0.271E-04
DAV: 100    -0.245581165300E+04   -0.32332E-05   -0.41105E-04 12768   0.292E-02    0.254E-04
DAV: 101    -0.245581164985E+04    0.31477E-05   -0.41678E-04 12768   0.296E-02    0.266E-04
DAV: 102    -0.245581165312E+04   -0.32645E-05   -0.41334E-04 12768   0.293E-02    0.256E-04
DAV: 103    -0.245581164993E+04    0.31876E-05   -0.41888E-04 12768   0.296E-02    0.260E-04
DAV: 104    -0.245581165323E+04   -0.32981E-05   -0.41547E-04 12768   0.293E-02    0.262E-04
DAV: 105    -0.245581165001E+04    0.32180E-05   -0.42092E-04 12768   0.297E-02    0.253E-04
DAV: 106    -0.245581165334E+04   -0.33246E-05   -0.41751E-04 12768   0.294E-02    0.265E-04
DAV: 107    -0.245581165007E+04    0.32691E-05   -0.42260E-04 12768   0.297E-02    0.244E-04
DAV: 108    -0.245581165340E+04   -0.33319E-05   -0.41890E-04 12768   0.294E-02    0.268E-04
DAV: 109    -0.245581165012E+04    0.32766E-05   -0.42388E-04 12768   0.298E-02    0.236E-04
DAV: 110    -0.245581165346E+04   -0.33436E-05   -0.42037E-04 12768   0.295E-02    0.269E-04
DAV: 111    -0.245581165017E+04    0.32920E-05   -0.42522E-04 12768   0.298E-02    0.228E-04
DAV: 112    -0.245581165353E+04   -0.33522E-05   -0.42170E-04 12768   0.295E-02    0.271E-04
DAV: 113    -0.245581165023E+04    0.32946E-05   -0.42649E-04 12768   0.298E-02    0.223E-04
DAV: 114    -0.245581165359E+04   -0.33587E-05   -0.42310E-04 12768   0.295E-02    0.269E-04
DAV: 115    -0.245581165027E+04    0.33169E-05   -0.42766E-04 12768   0.299E-02    0.221E-04
DAV: 116    -0.245581165365E+04   -0.33768E-05   -0.42430E-04 12768   0.296E-02    0.265E-04
DAV: 117    -0.245581165026E+04    0.33890E-05   -0.42827E-04 12768   0.299E-02    0.223E-04
DAV: 118    -0.245581165367E+04   -0.34109E-05   -0.42465E-04 12768   0.296E-02    0.259E-04
DAV: 119    -0.245581165025E+04    0.34174E-05   -0.42863E-04 12768   0.299E-02    0.222E-04
DAV: 120    -0.245581165369E+04   -0.34385E-05   -0.42494E-04 12768   0.296E-02    0.255E-04
DAV: 121    -0.245581165025E+04    0.34440E-05   -0.42892E-04 12768   0.299E-02    0.220E-04
DAV: 122    -0.245581165369E+04   -0.34427E-05   -0.42504E-04 12768   0.296E-02    0.252E-04
DAV: 123    -0.245581165024E+04    0.34496E-05   -0.42889E-04 12768   0.299E-02    0.219E-04
DAV: 124    -0.245581165370E+04   -0.34615E-05   -0.42509E-04 12768   0.296E-02    0.250E-04
DAV: 125    -0.245581165023E+04    0.34748E-05   -0.42892E-04 12768   0.299E-02    0.216E-04
DAV: 126    -0.245581165372E+04   -0.34931E-05   -0.42526E-04 12768   0.296E-02    0.247E-04
DAV: 127    -0.245581165021E+04    0.35085E-05   -0.42902E-04 12768   0.299E-02    0.212E-04
DAV: 128    -0.245581165377E+04   -0.35555E-05   -0.42567E-04 12768   0.296E-02    0.247E-04
DAV: 129    -0.245581165021E+04    0.35613E-05   -0.42948E-04 12768   0.299E-02    0.211E-04
DAV: 130    -0.245581165381E+04   -0.36055E-05   -0.42605E-04 12768   0.296E-02    0.243E-04
DAV: 131    -0.245581165020E+04    0.36154E-05   -0.42982E-04 12768   0.299E-02    0.209E-04
DAV: 132    -0.245581165385E+04   -0.36577E-05   -0.42650E-04 12768   0.296E-02    0.237E-04
DAV: 133    -0.245581165018E+04    0.36730E-05   -0.43025E-04 12768   0.299E-02    0.213E-04
DAV: 134    -0.245581165388E+04   -0.37022E-05   -0.42676E-04 12768   0.296E-02    0.230E-04
DAV: 135    -0.245581165017E+04    0.37138E-05   -0.43049E-04 12768   0.299E-02    0.216E-04
DAV: 136    -0.245581165389E+04   -0.37186E-05   -0.42683E-04 12768   0.296E-02    0.223E-04
DAV: 137    -0.245581165015E+04    0.37398E-05   -0.43046E-04 12768   0.299E-02    0.220E-04
DAV: 138    -0.245581165389E+04   -0.37458E-05   -0.42673E-04 12768   0.296E-02    0.216E-04
DAV: 139    -0.245581165013E+04    0.37655E-05   -0.43038E-04 12768   0.299E-02    0.225E-04
DAV: 140    -0.245581165389E+04   -0.37591E-05   -0.42657E-04 12768   0.296E-02    0.209E-04
DAV: 141    -0.245581165011E+04    0.37818E-05   -0.43015E-04 12768   0.299E-02    0.227E-04
DAV: 142    -0.245581165389E+04   -0.37807E-05   -0.42639E-04 12768   0.296E-02    0.208E-04
DAV: 143    -0.245581165010E+04    0.37879E-05   -0.43001E-04 12768   0.299E-02    0.226E-04
DAV: 144    -0.245581165389E+04   -0.37896E-05   -0.42633E-04 12768   0.296E-02    0.206E-04
DAV: 145    -0.245581165009E+04    0.38018E-05   -0.42986E-04 12768   0.299E-02    0.225E-04
DAV: 146    -0.245581165390E+04   -0.38109E-05   -0.42619E-04 12768   0.296E-02    0.204E-04
DAV: 147    -0.245581165007E+04    0.38242E-05   -0.42970E-04 12768   0.298E-02    0.223E-04
DAV: 148    -0.245581165390E+04   -0.38223E-05   -0.42602E-04 12768   0.296E-02    0.204E-04
DAV: 149    -0.245581165006E+04    0.38316E-05   -0.42954E-04 12768   0.298E-02    0.221E-04
DAV: 150    -0.245581165389E+04   -0.38288E-05   -0.42588E-04 12768   0.296E-02    0.203E-04
DAV: 151    -0.245581165005E+04    0.38397E-05   -0.42938E-04 12768   0.298E-02    0.219E-04
DAV: 152    -0.245581165392E+04   -0.38623E-05   -0.42583E-04 12768   0.296E-02    0.204E-04
DAV: 153    -0.245581165004E+04    0.38740E-05   -0.42931E-04 12768   0.298E-02    0.216E-04
DAV: 154    -0.245581165393E+04   -0.38866E-05   -0.42579E-04 12768   0.296E-02    0.205E-04
DAV: 155    -0.245581165003E+04    0.38954E-05   -0.42927E-04 12768   0.298E-02    0.214E-04
DAV: 156    -0.245581165394E+04   -0.39049E-05   -0.42569E-04 12768   0.296E-02    0.205E-04
DAV: 157    -0.245581165002E+04    0.39174E-05   -0.42913E-04 12768   0.298E-02    0.211E-04
DAV: 158    -0.245581165394E+04   -0.39222E-05   -0.42557E-04 12768   0.296E-02    0.208E-04
DAV: 159    -0.245581165002E+04    0.39254E-05   -0.42903E-04 12768   0.298E-02    0.208E-04
DAV: 160    -0.245581165394E+04   -0.39261E-05   -0.42542E-04 12768   0.296E-02    0.206E-04
DAV: 161    -0.245581165000E+04    0.39395E-05   -0.42881E-04 12768   0.298E-02    0.207E-04
DAV: 162    -0.245581165395E+04   -0.39441E-05   -0.42529E-04 12768   0.296E-02    0.210E-04
DAV: 163    -0.245581165000E+04    0.39521E-05   -0.42870E-04 12768   0.298E-02    0.203E-04
DAV: 164    -0.245581165395E+04   -0.39573E-05   -0.42518E-04 12768   0.295E-02    0.210E-04
DAV: 165    -0.245581164998E+04    0.39686E-05   -0.42854E-04 12768   0.298E-02    0.201E-04
DAV: 166    -0.245581165395E+04   -0.39675E-05   -0.42501E-04 12768   0.295E-02    0.210E-04
DAV: 167    -0.245581164997E+04    0.39809E-05   -0.42836E-04 12768   0.298E-02    0.199E-04
DAV: 168    -0.245581165395E+04   -0.39814E-05   -0.42489E-04 12768   0.295E-02    0.212E-04
DAV: 169    -0.245581164996E+04    0.39883E-05   -0.42825E-04 12768   0.298E-02    0.196E-04
DAV: 170    -0.245581165396E+04   -0.39940E-05   -0.42478E-04 12768   0.295E-02    0.211E-04
DAV: 171    -0.245581164995E+04    0.40089E-05   -0.42807E-04 12768   0.298E-02    0.195E-04
DAV: 172    -0.245581165396E+04   -0.40100E-05   -0.42463E-04 12768   0.295E-02    0.211E-04
DAV: 173    -0.245581164993E+04    0.40252E-05   -0.42792E-04 12768   0.298E-02    0.193E-04
DAV: 174    -0.245581165396E+04   -0.40254E-05   -0.42450E-04 12768   0.295E-02    0.215E-04
DAV: 175    -0.245581164993E+04    0.40291E-05   -0.42781E-04 12768   0.298E-02    0.190E-04
DAV: 176    -0.245581165396E+04   -0.40248E-05   -0.42434E-04 12768   0.295E-02    0.216E-04
DAV: 177    -0.245581164992E+04    0.40377E-05   -0.42751E-04 12768   0.298E-02    0.189E-04
DAV: 178    -0.245581165395E+04   -0.40306E-05   -0.42410E-04 12768   0.295E-02    0.215E-04
DAV: 179    -0.245581164990E+04    0.40483E-05   -0.42727E-04 12768   0.297E-02    0.187E-04
DAV: 180    -0.245581165395E+04   -0.40470E-05   -0.42391E-04 12768   0.295E-02    0.218E-04
DAV: 181    -0.245581164989E+04    0.40544E-05   -0.42710E-04 12768   0.297E-02    0.184E-04
DAV: 182    -0.245581165394E+04   -0.40516E-05   -0.42377E-04 12768   0.295E-02    0.218E-04
DAV: 183    -0.245581164988E+04    0.40647E-05   -0.42692E-04 12768   0.297E-02    0.183E-04
DAV: 184    -0.245581165394E+04   -0.40629E-05   -0.42361E-04 12768   0.295E-02    0.220E-04
DAV: 185    -0.245581164987E+04    0.40765E-05   -0.42672E-04 12768   0.297E-02    0.179E-04
DAV: 186    -0.245581165393E+04   -0.40685E-05   -0.42338E-04 12768   0.295E-02    0.220E-04
DAV: 187    -0.245581164985E+04    0.40860E-05   -0.42640E-04 12768   0.297E-02    0.177E-04
DAV: 188    -0.245581165393E+04   -0.40847E-05   -0.42320E-04 12768   0.295E-02    0.222E-04
DAV: 189    -0.245581164984E+04    0.40968E-05   -0.42623E-04 12768   0.297E-02    0.174E-04
DAV: 190    -0.245581165393E+04   -0.40980E-05   -0.42305E-04 12768   0.295E-02    0.222E-04
DAV: 191    -0.245581164982E+04    0.41164E-05   -0.42600E-04 12768   0.297E-02    0.172E-04
DAV: 192    -0.245581165394E+04   -0.41196E-05   -0.42291E-04 12768   0.295E-02    0.225E-04
DAV: 193    -0.245581164981E+04    0.41289E-05   -0.42586E-04 12768   0.297E-02    0.169E-04
DAV: 194    -0.245581165394E+04   -0.41357E-05   -0.42285E-04 12768   0.295E-02    0.224E-04
DAV: 195    -0.245581164979E+04    0.41550E-05   -0.42571E-04 12768   0.297E-02    0.165E-04
DAV: 196    -0.245581165394E+04   -0.41551E-05   -0.42268E-04 12768   0.295E-02    0.227E-04
DAV: 197    -0.245581164978E+04    0.41689E-05   -0.42548E-04 12768   0.297E-02    0.161E-04
DAV: 198    -0.245581165395E+04   -0.41735E-05   -0.42257E-04 12768   0.295E-02    0.230E-04
DAV: 199    -0.245581164977E+04    0.41812E-05   -0.42534E-04 12768   0.297E-02    0.159E-04
DAV: 200    -0.245581165395E+04   -0.41832E-05   -0.42253E-04 12768   0.295E-02
  27 F= -.24558117E+04 E0= -.24557809E+04  d E =-.432517E-03
 curvature: -10.42 expect dE=-0.950E-03 dE for cont linesearch -0.335E-08
 trial: gam= 0.80520 g(F)=  0.912E-04 g(S)=  0.000E+00 ort =-0.343E-06 (trialstep = 0.414E+01)
 search vector abs. value=  0.328E-03
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.245581103953E+04    0.61023E-03   -0.23496E-01 12984   0.116E+00    0.116E-01
DAV:   2    -0.245581190770E+04   -0.86817E-03   -0.10896E-02 13664   0.254E-01    0.715E-02
DAV:   3    -0.245581191305E+04   -0.53531E-05   -0.11428E-03 17000   0.792E-02    0.487E-02
DAV:   4    -0.245581192764E+04   -0.14584E-04   -0.80060E-04 14408   0.604E-02    0.487E-02
DAV:   5    -0.245581185887E+04    0.68761E-04   -0.70661E-04 13512   0.504E-02    0.215E-02
DAV:   6    -0.245581188216E+04   -0.23280E-04   -0.43374E-04 14048   0.392E-02    0.129E-02
DAV:   7    -0.245581188645E+04   -0.42908E-05   -0.37738E-04 14528   0.323E-02    0.722E-03
DAV:   8    -0.245581187858E+04    0.78705E-05   -0.39385E-04 13472   0.323E-02    0.585E-03
DAV:   9    -0.245581187407E+04    0.45039E-05   -0.38827E-04 13104   0.301E-02    0.360E-03
DAV:  10    -0.245581188091E+04   -0.68353E-05   -0.39527E-04 13312   0.297E-02    0.229E-03
DAV:  11    -0.245581187139E+04    0.95128E-05   -0.41003E-04 13112   0.300E-02    0.180E-03
DAV:  12    -0.245581187896E+04   -0.75620E-05   -0.41154E-04 13024   0.299E-02    0.865E-04
DAV:  13    -0.245581187385E+04    0.51058E-05   -0.41052E-04 12936   0.295E-02    0.752E-04
DAV:  14    -0.245581187819E+04   -0.43396E-05   -0.41696E-04 12768   0.297E-02    0.624E-04
DAV:  15    -0.245581187554E+04    0.26497E-05   -0.42516E-04 12768   0.299E-02    0.589E-04
DAV:  16    -0.245581187904E+04   -0.34991E-05   -0.42947E-04 12768   0.301E-02    0.554E-04
DAV:  17    -0.245581187581E+04    0.32305E-05   -0.42998E-04 12768   0.299E-02    0.337E-04
DAV:  18    -0.245581187989E+04   -0.40811E-05   -0.43434E-04 12768   0.301E-02    0.609E-04
DAV:  19    -0.245581187656E+04    0.33272E-05   -0.43292E-04 12768   0.300E-02    0.380E-04
DAV:  20    -0.245581188089E+04   -0.43293E-05   -0.43571E-04 12768   0.300E-02    0.732E-04
DAV:  21    -0.245581187692E+04    0.39753E-05   -0.43360E-04 12768   0.299E-02    0.407E-04
DAV:  22    -0.245581188152E+04   -0.46038E-05   -0.43382E-04 12768   0.298E-02    0.798E-04
DAV:  23    -0.245581187721E+04    0.43080E-05   -0.43462E-04 12768   0.299E-02    0.449E-04
DAV:  24    -0.245581188131E+04   -0.41001E-05   -0.43255E-04 12768   0.297E-02    0.786E-04
DAV:  25    -0.245581187679E+04    0.45183E-05   -0.42470E-04 12768   0.295E-02    0.631E-04
DAV:  26    -0.245581188000E+04   -0.32054E-05   -0.40774E-04 12768   0.290E-02    0.832E-04
DAV:  27    -0.245581187786E+04    0.21424E-05   -0.42706E-04 12768   0.295E-02    0.342E-04
