N E dE d eps ncg rms rms(c)
DAV: 1 0.113196254643E+04 0.11320E+04 -0.69183E+04 81156 0.115E+03
DAV: 2 -0.238223222264E+03 -0.13702E+04 -0.13210E+04114669 0.341E+02
DAV: 3 -0.386503635527E+03 -0.14828E+03 -0.14667E+03 97782 0.130E+02
DAV: 4 -0.391842096375E+03 -0.53385E+01 -0.53217E+01117474 0.299E+01
DAV: 5 -0.391969876791E+03 -0.12778E+00 -0.12764E+00110976 0.435E+00 0.455E+01
DAV: 6 -0.367741149363E+03 0.24229E+02 -0.44515E+01112542 0.244E+01 0.313E+01
DAV: 7 -0.362169984244E+03 0.55712E+01 -0.15215E+01102075 0.155E+01 0.104E+01
DAV: 8 -0.361782655090E+03 0.38733E+00 -0.20866E+00106791 0.566E+00 0.357E+00
DAV: 9 -0.361767265360E+03 0.15390E-01 -0.33765E-01113487 0.249E+00 0.110E+00
DAV: 10 -0.361766303118E+03 0.96224E-03 -0.75839E-02112173 0.156E+00 0.334E-01
DAV: 11 -0.361768532785E+03 -0.22297E-02 -0.10967E-02 92661 0.470E-01 0.157E-01
DAV: 12 -0.361769287344E+03 -0.75456E-03 -0.34903E-03 99726 0.290E-01 0.746E-02
DAV: 13 -0.361769440513E+03 -0.15317E-03 -0.12713E-03105108 0.153E-01 0.553E-02
DAV: 14 -0.361769478427E+03 -0.37915E-04 -0.32126E-04106602 0.884E-02 0.295E-02
DAV: 15 -0.361769456718E+03 0.21710E-04 -0.64873E-05 96315 0.434E-02 0.134E-02
DAV: 16 -0.361769437539E+03 0.19179E-04 -0.31588E-05 76524 0.259E-02 0.708E-03
DAV: 17 -0.361769432106E+03 0.54330E-05 -0.10736E-05 64527 0.169E-02
1 F= -.36176943E+03 E0= -.36176943E+03 d E =0.000000E+00
Linear response reoptimize wavefunctions
DAV: 1 -0.361769431689E+03 0.41693E-06 -0.53263E-06129237 0.988E-03
DAV: 2 -0.361769431708E+03 -0.19372E-07 -0.19367E-07105450 0.152E-03
DAV: 3 -0.361769431709E+03 -0.39108E-09 -0.38863E-09 64104 0.312E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.619224777446E+03 -0.61922E+03 0.22791E+02143433 0.221E+02
RMM: 2 -0.628808339152E+03 -0.95836E+01 -0.12662E+02131406 0.352E+01
RMM: 3 -0.632362777591E+03 -0.35544E+01 -0.90108E+00147274 0.860E+00
RMM: 4 -0.632610553176E+03 -0.24778E+00 -0.75150E-01150550 0.211E+00
RMM: 5 -0.632634311594E+03 -0.23758E-01 -0.58318E-02149214 0.617E-01
RMM: 6 -0.632636749025E+03 -0.24374E-02 -0.92216E-03151361 0.200E-01
RMM: 7 -0.632637007368E+03 -0.25834E-03 -0.19442E-03152332 0.796E-02
RMM: 8 -0.632637041119E+03 -0.33751E-04 -0.15435E-03152554 0.522E-02
RMM: 9 -0.632637044572E+03 -0.34529E-05 -0.14894E-03152826 0.477E-02
RMM: 10 -0.632637052328E+03 -0.77556E-05 -0.15616E-03153585 0.470E-02
RMM: 11 -0.632637057440E+03 -0.51125E-05 -0.16068E-03156940 0.467E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.810669555453E+03 -0.81067E+03 -0.95438E+02172528 0.219E+02
RMM: 2 -0.633470347574E+03 0.17720E+03 -0.18816E+02135188 0.429E+01
RMM: 3 -0.637757511337E+03 -0.42872E+01 -0.15416E+01144459 0.110E+01
RMM: 4 -0.638092077849E+03 -0.33457E+00 -0.87985E-01145867 0.264E+00
RMM: 5 -0.638125202153E+03 -0.33124E-01 -0.97521E-02147512 0.780E-01
RMM: 6 -0.638129051142E+03 -0.38490E-02 -0.14941E-02149274 0.245E-01
RMM: 7 -0.638129408255E+03 -0.35711E-03 -0.22914E-03151728 0.917E-02
RMM: 8 -0.638129451178E+03 -0.42923E-04 -0.16258E-03151950 0.562E-02
RMM: 9 -0.638129451968E+03 -0.78996E-06 -0.15138E-03152859 0.505E-02
RMM: 10 -0.638129460618E+03 -0.86502E-05 -0.15947E-03153078 0.495E-02
RMM: 11 -0.638129464856E+03 -0.42381E-05 -0.16319E-03156659 0.494E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.834732341903E+03 -0.83473E+03 -0.11750E+03175592 0.220E+02
RMM: 2 -0.633686111465E+03 0.20105E+03 -0.18944E+02135679 0.444E+01
RMM: 3 -0.638190397763E+03 -0.45043E+01 -0.15930E+01144364 0.111E+01
RMM: 4 -0.638528958806E+03 -0.33856E+00 -0.88845E-01146180 0.265E+00
RMM: 5 -0.638555053653E+03 -0.26095E-01 -0.81590E-02147419 0.746E-01
RMM: 6 -0.638557725221E+03 -0.26716E-02 -0.92665E-03148915 0.226E-01
RMM: 7 -0.638558021263E+03 -0.29604E-03 -0.22065E-03150976 0.876E-02
RMM: 8 -0.638558065115E+03 -0.43852E-04 -0.16630E-03151988 0.558E-02
RMM: 9 -0.638558066946E+03 -0.18316E-05 -0.15590E-03152841 0.502E-02
RMM: 10 -0.638558075943E+03 -0.89971E-05 -0.16444E-03153122 0.494E-02
RMM: 11 -0.638558081169E+03 -0.52260E-05 -0.16913E-03156724 0.492E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.249586083344E+01 -0.24959E+01 -0.83802E+00149042 0.503E+00
RMM: 2 -0.271797307859E+01 -0.22211E+00 -0.10568E-01129070 0.952E-01
RMM: 3 -0.272255473083E+01 -0.45817E-02 -0.69901E-03140475 0.189E-01
RMM: 4 -0.272293287781E+01 -0.37815E-03 -0.68534E-04145096 0.569E-02
RMM: 5 -0.272297150132E+01 -0.38624E-04 -0.10292E-04145082 0.171E-02
RMM: 6 -0.272297521416E+01 -0.37128E-05 -0.14189E-05135782 0.617E-03
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.490486333954E+01 -0.49049E+01 -0.25386E+01145818 0.595E+00
RMM: 2 -0.550249376139E+01 -0.59763E+00 -0.25431E-01129466 0.126E+00
RMM: 3 -0.551439495117E+01 -0.11901E-01 -0.19828E-02141960 0.272E-01
RMM: 4 -0.551554494847E+01 -0.11500E-02 -0.21983E-03145003 0.808E-02
RMM: 5 -0.551567804884E+01 -0.13310E-03 -0.34541E-04146270 0.262E-02
RMM: 6 -0.551569137294E+01 -0.13324E-04 -0.38495E-05139892 0.913E-03
RMM: 7 -0.551569285517E+01 -0.14822E-05 -0.11569E-05135501 0.440E-03
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.447833336649E+01 -0.44783E+01 -0.21302E+01145990 0.603E+00
RMM: 2 -0.486184326393E+01 -0.38351E+00 -0.20673E-01133227 0.119E+00
RMM: 3 -0.487019961459E+01 -0.83564E-02 -0.14444E-02142098 0.254E-01
RMM: 4 -0.487101048778E+01 -0.81087E-03 -0.16130E-03145388 0.753E-02
RMM: 5 -0.487110058268E+01 -0.90095E-04 -0.23387E-04146391 0.243E-02
RMM: 6 -0.487111009900E+01 -0.95163E-05 -0.28425E-05141492 0.851E-03
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.249586083344E+01 -0.24959E+01 -0.83802E+00149042 0.503E+00
RMM: 2 -0.271797307859E+01 -0.22211E+00 -0.10568E-01129070 0.952E-01 0.319E+00
RMM: 3 -0.211512661336E+01 0.60285E+00 -0.78995E-01138917 0.233E+00 0.144E+00
RMM: 4 -0.200327853090E+01 0.11185E+00 -0.25104E-01141935 0.115E+00 0.707E-01
RMM: 5 -0.197976469232E+01 0.23514E-01 -0.56927E-02143371 0.566E-01 0.293E-01
RMM: 6 -0.197605771008E+01 0.37070E-02 -0.21911E-03136920 0.211E-01 0.151E-01
RMM: 7 -0.197265894889E+01 0.33988E-02 -0.11227E-03140636 0.112E-01 0.675E-02
RMM: 8 -0.197105482788E+01 0.16041E-02 0.13641E-04143596 0.569E-02 0.347E-02
RMM: 9 -0.197041653632E+01 0.63829E-03 0.42938E-04142991 0.286E-02 0.144E-02
RMM: 10 -0.197047428100E+01 -0.57745E-04 0.36993E-04143242 0.127E-02 0.839E-03
RMM: 11 -0.197058899337E+01 -0.11471E-03 0.42259E-04144232 0.748E-03 0.324E-03
RMM: 12 -0.197067352032E+01 -0.84527E-04 0.44987E-04150160 0.431E-03 0.164E-03
RMM: 13 -0.197070899936E+01 -0.35479E-04 0.48166E-04138714 0.298E-03 0.702E-04
RMM: 14 -0.197071854294E+01 -0.95436E-05 0.57914E-04132645 0.263E-03 0.344E-04
RMM: 15 -0.197072509768E+01 -0.65547E-05 0.52900E-04132966 0.256E-03 0.187E-04
RMM: 16 -0.197071368113E+01 0.11417E-04 0.63615E-04133183 0.252E-03 0.101E-04
RMM: 17 -0.197072405045E+01 -0.10369E-04 0.51716E-04133826 0.250E-03 0.394E-05
RMM: 18 -0.197071159536E+01 0.12455E-04 0.63505E-04134317 0.249E-03 0.235E-05
RMM: 19 -0.197072106206E+01 -0.94667E-05 0.53422E-04134956 0.249E-03 0.127E-05
RMM: 20 -0.197070987748E+01 0.11185E-04 0.64916E-04135689 0.249E-03 0.663E-06
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.490486333954E+01 -0.49049E+01 -0.25386E+01145818 0.595E+00
RMM: 2 -0.550249376139E+01 -0.59763E+00 -0.25431E-01129466 0.126E+00 0.548E+00
RMM: 3 -0.421229885009E+01 0.12902E+01 -0.21679E+00138591 0.465E+00 0.244E+00
RMM: 4 -0.409774988858E+01 0.11455E+00 -0.31033E-01143050 0.166E+00 0.140E+00
RMM: 5 -0.401509071739E+01 0.82659E-01 -0.15587E-01142173 0.982E-01 0.500E-01
RMM: 6 -0.399022643955E+01 0.24864E-01 -0.26755E-02145754 0.378E-01 0.299E-01
RMM: 7 -0.398303999795E+01 0.71864E-02 -0.18991E-02137642 0.222E-01 0.107E-01
RMM: 8 -0.397831087176E+01 0.47291E-02 -0.92253E-03145578 0.104E-01 0.755E-02
RMM: 9 -0.397657521055E+01 0.17357E-02 -0.60546E-03142692 0.669E-02 0.313E-02
RMM: 10 -0.397647649449E+01 0.98716E-04 -0.43908E-03140713 0.278E-02 0.146E-02
RMM: 11 -0.397665676624E+01 -0.18027E-03 -0.43478E-03144388 0.150E-02 0.802E-03
RMM: 12 -0.397678077671E+01 -0.12401E-03 -0.41750E-03144978 0.754E-03 0.336E-03
RMM: 13 -0.397676575255E+01 0.15024E-04 -0.27906E-03146803 0.473E-03 0.163E-03
RMM: 14 -0.397678172835E+01 -0.15976E-04 -0.25937E-03141370 0.341E-03 0.800E-04
RMM: 15 -0.397686209244E+01 -0.80364E-04 -0.31853E-03140589 0.325E-03 0.398E-04
RMM: 16 -0.397690604250E+01 -0.43950E-04 -0.36069E-03141062 0.316E-03 0.263E-04
RMM: 17 -0.397677594199E+01 0.13010E-03 -0.23215E-03141609 0.312E-03 0.121E-04
RMM: 18 -0.397666962117E+01 0.10632E-03 -0.12858E-03142518 0.309E-03 0.569E-05
RMM: 19 -0.397676125003E+01 -0.91629E-04 -0.22192E-03143218 0.308E-03 0.322E-05
RMM: 20 -0.397670085096E+01 0.60399E-04 -0.16232E-03143772 0.308E-03 0.139E-05
RMM: 21 -0.397671806011E+01 -0.17209E-04 -0.17872E-03144745 0.307E-03 0.838E-06
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.447833336649E+01 -0.44783E+01 -0.21302E+01145990 0.603E+00
RMM: 2 -0.486184326393E+01 -0.38351E+00 -0.20673E-01133227 0.119E+00 0.618E+00
RMM: 3 -0.311658267625E+01 0.17453E+01 -0.33091E+00138046 0.545E+00 0.297E+00
RMM: 4 -0.308126515271E+01 0.35318E-01 -0.18622E+00135420 0.227E+00 0.141E+00
RMM: 5 -0.282342218980E+01 0.25784E+00 -0.45703E-01142338 0.135E+00 0.558E-01
RMM: 6 -0.279036822651E+01 0.33054E-01 -0.59766E-02145789 0.464E-01 0.359E-01