N E dE d eps ncg rms rms(c)
DAV: 1 0.603629791872E+03 0.60363E+03 -0.54195E+04 6656 0.668E+02
DAV: 2 -0.988694743668E+02 -0.70250E+03 -0.69203E+03 9536 0.185E+02
DAV: 3 -0.139262356760E+03 -0.40393E+02 -0.40328E+02 12992 0.403E+01
DAV: 4 -0.139631047357E+03 -0.36869E+00 -0.36865E+00 9152 0.359E+00
DAV: 5 -0.139637501154E+03 -0.64538E-02 -0.64537E-02 11200 0.366E-01 0.311E+01
DAV: 6 -0.127714639292E+03 0.11923E+02 -0.32753E+01 8128 0.113E+01 0.160E+01
DAV: 7 -0.127749690931E+03 -0.35052E-01 -0.26576E+00 11392 0.327E+00 0.875E+00
DAV: 8 -0.127817215751E+03 -0.67525E-01 -0.83630E-01 7936 0.190E+00 0.153E+00
DAV: 9 -0.127764197481E+03 0.53018E-01 -0.29893E-01 9600 0.109E+00 0.486E-01
DAV: 10 -0.127764588058E+03 -0.39058E-03 -0.18680E-02 9152 0.315E-01 0.222E-01
DAV: 11 -0.127766584254E+03 -0.19962E-02 -0.29376E-03 9728 0.144E-01 0.134E-01
DAV: 12 -0.127766504055E+03 0.80199E-04 -0.69811E-04 9920 0.590E-02 0.371E-02
DAV: 13 -0.127766550564E+03 -0.46509E-04 -0.70579E-05 9728 0.185E-02 0.266E-02
DAV: 14 -0.127766552112E+03 -0.15480E-05 -0.25422E-05 9856 0.115E-02 0.466E-03
DAV: 15 -0.127766553236E+03 -0.11240E-05 -0.29689E-06 10432 0.368E-03 0.441E-03
DAV: 16 -0.127766553120E+03 0.11620E-06 -0.13224E-06 8064 0.258E-03
1 F= -.12776655E+03 E0= -.12776655E+03 d E =-.308871E-22
Linear response reoptimize wavefunctions
DAV: 1 -0.127766553167E+03 -0.46984E-07 -0.12076E-07 9920 0.802E-04
DAV: 2 -0.127766553167E+03 -0.47294E-10 -0.18194E-09 7040 0.107E-04
DAV: 3 -0.127766553167E+03 -0.18190E-10 -0.19226E-10 8000 0.286E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.651806357843E+03 -0.65181E+03 0.38012E+03 16216 0.131E+02
RMM: 2 -0.598513054120E+03 0.53293E+02 -0.18757E+02 13707 0.287E+01
RMM: 3 -0.606299070082E+03 -0.77860E+01 -0.40922E+01 17158 0.964E+00
RMM: 4 -0.607687825406E+03 -0.13888E+01 -0.10488E+01 17984 0.407E+00
RMM: 5 -0.608004614971E+03 -0.31679E+00 -0.19574E+00 18006 0.166E+00
RMM: 6 -0.608036048949E+03 -0.31434E-01 -0.25458E-01 18112 0.702E-01
RMM: 7 -0.608071709952E+03 -0.35661E-01 -0.20243E-01 18121 0.306E-01
RMM: 8 -0.608062222759E+03 0.94872E-02 -0.62766E-02 18241 0.143E-01
RMM: 9 -0.608065456598E+03 -0.32338E-02 -0.34294E-02 18348 0.723E-02
RMM: 10 -0.608064699010E+03 0.75759E-03 -0.13606E-02 18499 0.384E-02
RMM: 11 -0.608064357949E+03 0.34106E-03 -0.14225E-02 18723 0.225E-02
RMM: 12 -0.608064434313E+03 -0.76364E-04 -0.10206E-02 18675 0.144E-02
RMM: 13 -0.608064091826E+03 0.34249E-03 -0.68315E-03 18749 0.106E-02
RMM: 14 -0.608064176924E+03 -0.85099E-04 -0.63883E-03 18711 0.875E-03
RMM: 15 -0.608064021597E+03 0.15533E-03 -0.51457E-03 18701 0.781E-03
RMM: 16 -0.608064364490E+03 -0.34289E-03 -0.70703E-03 18571 0.732E-03
RMM: 17 -0.608064038811E+03 0.32568E-03 -0.42351E-03 18470 0.707E-03
RMM: 18 -0.608064481985E+03 -0.44317E-03 -0.91826E-03 18363 0.694E-03
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.640934861703E+03 -0.64093E+03 0.38839E+03 16125 0.129E+02
RMM: 2 -0.597756125954E+03 0.43179E+02 -0.18313E+02 13631 0.280E+01
RMM: 3 -0.605543751663E+03 -0.77876E+01 -0.40906E+01 16922 0.942E+00
RMM: 4 -0.606916100556E+03 -0.13723E+01 -0.10285E+01 17859 0.392E+00
RMM: 5 -0.607193856209E+03 -0.27776E+00 -0.16745E+00 17985 0.153E+00
RMM: 6 -0.607233162240E+03 -0.39306E-01 -0.30419E-01 18128 0.628E-01
RMM: 7 -0.607239720686E+03 -0.65584E-02 -0.37245E-02 18127 0.272E-01
RMM: 8 -0.607243285003E+03 -0.35643E-02 0.15695E-02 18326 0.127E-01
RMM: 9 -0.607243744978E+03 -0.45998E-03 -0.89444E-03 18369 0.644E-02
RMM: 10 -0.607244312368E+03 -0.56739E-03 -0.55062E-03 18530 0.347E-02
RMM: 11 -0.607244263631E+03 0.48738E-04 0.23765E-03 18822 0.208E-02
RMM: 12 -0.607244390054E+03 -0.12642E-03 -0.28225E-03 18777 0.137E-02
RMM: 13 -0.607244259611E+03 0.13044E-03 -0.21115E-03 18861 0.104E-02
RMM: 14 -0.607244555032E+03 -0.29542E-03 -0.80784E-03 18793 0.874E-03
RMM: 15 -0.607243999725E+03 0.55531E-03 0.51268E-04 18779 0.789E-03
RMM: 16 -0.607244762130E+03 -0.76240E-03 -0.92087E-03 18665 0.744E-03
RMM: 17 -0.607244048849E+03 0.71328E-03 0.54960E-04 18559 0.721E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.651504116351E+03 -0.65150E+03 0.38068E+03 16299 0.132E+02
RMM: 2 -0.597568996560E+03 0.53935E+02 -0.18638E+02 13765 0.284E+01
RMM: 3 -0.605505193536E+03 -0.79362E+01 -0.41430E+01 17104 0.952E+00
RMM: 4 -0.606798637476E+03 -0.12934E+01 -0.10886E+01 18054 0.399E+00
RMM: 5 -0.607051427379E+03 -0.25279E+00 -0.19475E+00 18097 0.163E+00
RMM: 6 -0.607103177813E+03 -0.51750E-01 -0.45193E-01 18176 0.691E-01
RMM: 7 -0.607110419661E+03 -0.72418E-02 -0.16557E-01 18186 0.302E-01
RMM: 8 -0.607108009053E+03 0.24106E-02 -0.24692E-02 18293 0.141E-01
RMM: 9 -0.607110452310E+03 -0.24433E-02 0.94333E-03 18391 0.708E-02
RMM: 10 -0.607110251997E+03 0.20031E-03 -0.10976E-02 18548 0.373E-02
RMM: 11 -0.607109893300E+03 0.35870E-03 0.21715E-03 18732 0.213E-02
RMM: 12 -0.607109947967E+03 -0.54668E-04 -0.14209E-03 18724 0.135E-02
RMM: 13 -0.607109944763E+03 0.32049E-05 0.58479E-03 18851 0.981E-03
RMM: 14 -0.607109961830E+03 -0.17067E-04 0.56399E-03 18770 0.798E-03
RMM: 15 -0.607110044060E+03 -0.82230E-04 0.40017E-03 18843 0.709E-03
RMM: 16 -0.607109980738E+03 0.63322E-04 0.25673E-03 18753 0.663E-03
RMM: 17 -0.607110053089E+03 -0.72351E-04 0.25357E-03 18631 0.639E-03
RMM: 18 -0.607109987000E+03 0.66089E-04 0.27861E-03 18527 0.628E-03
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118229341816E+02 -0.11823E+02 -0.67783E+01 16201 0.515E+00
RMM: 2 -0.134182318989E+02 -0.15953E+01 -0.78834E-01 15389 0.130E+00
RMM: 3 -0.134732595206E+02 -0.55028E-01 -0.20493E-01 18117 0.471E-01
RMM: 4 -0.134804288291E+02 -0.71693E-02 -0.32001E-02 18506 0.179E-01
RMM: 5 -0.134815415001E+02 -0.11127E-02 -0.57099E-03 18595 0.723E-02
RMM: 6 -0.134817090622E+02 -0.16756E-03 -0.11832E-03 18530 0.317E-02
RMM: 7 -0.134817396870E+02 -0.30625E-04 -0.61935E-04 18390 0.149E-02
RMM: 8 -0.134817459855E+02 -0.62985E-05 -0.18411E-05 18110 0.739E-03
RMM: 9 -0.134817478209E+02 -0.18355E-05 -0.17016E-04 17943 0.381E-03
RMM: 10 -0.134817482626E+02 -0.44169E-06 -0.31036E-06 17571 0.202E-03
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118166726554E+02 -0.11817E+02 -0.67946E+01 16159 0.510E+00
RMM: 2 -0.131542381767E+02 -0.13376E+01 -0.87549E-01 15363 0.127E+00
RMM: 3 -0.132009412120E+02 -0.46703E-01 -0.17372E-01 17829 0.440E-01
RMM: 4 -0.132076134755E+02 -0.66723E-02 -0.26946E-02 18330 0.165E-01
RMM: 5 -0.132085527793E+02 -0.93930E-03 -0.50213E-03 18483 0.674E-02
RMM: 6 -0.132087161332E+02 -0.16335E-03 -0.75118E-04 18452 0.303E-02
RMM: 7 -0.132087483147E+02 -0.32182E-04 -0.72788E-04 18323 0.143E-02
RMM: 8 -0.132087559925E+02 -0.76777E-05 0.73220E-05 17960 0.712E-03
RMM: 9 -0.132087581347E+02 -0.21423E-05 -0.20471E-04 17670 0.370E-03
RMM: 10 -0.132087587843E+02 -0.64954E-06 0.32219E-05 17237 0.198E-03
RMM: 11 -0.132087589899E+02 -0.20560E-06 -0.63751E-05 16535 0.113E-03
RMM: 12 -0.132087590526E+02 -0.62764E-07 0.13888E-05 15139 0.707E-04
RMM: 13 -0.132087590736E+02 -0.20994E-07 -0.20687E-05 13896 0.507E-04
RMM: 14 -0.132087590811E+02 -0.75122E-08 0.55266E-06 13024 0.412E-04
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114121375305E+02 -0.11412E+02 -0.64405E+01 16231 0.515E+00
RMM: 2 -0.129837572354E+02 -0.15716E+01 -0.78568E-01 15467 0.130E+00
RMM: 3 -0.130363177086E+02 -0.52560E-01 -0.18883E-01 18090 0.467E-01
RMM: 4 -0.130428868149E+02 -0.65691E-02 -0.28962E-02 18484 0.178E-01
RMM: 5 -0.130439216716E+02 -0.10349E-02 -0.52570E-03 18600 0.720E-02
RMM: 6 -0.130440800592E+02 -0.15839E-03 -0.11780E-03 18559 0.320E-02
RMM: 7 -0.130441087296E+02 -0.28670E-04 -0.65476E-04 18428 0.151E-02
RMM: 8 -0.130441157310E+02 -0.70014E-05 -0.60333E-05 18084 0.752E-03
RMM: 9 -0.130441175252E+02 -0.17942E-05 -0.18148E-04 17874 0.387E-03
RMM: 10 -0.130441180361E+02 -0.51089E-06 0.41036E-06 17671 0.207E-03
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118229341816E+02 -0.11823E+02 -0.67783E+01 16201 0.515E+00
RMM: 2 -0.134182318989E+02 -0.15953E+01 -0.78834E-01 15389 0.130E+00 0.603E+00
RMM: 3 -0.125496719656E+02 0.86856E+00 -0.17208E+00 14987 0.184E+00 0.302E+00
RMM: 4 -0.122069711944E+02 0.34270E+00 -0.88064E-01 15281 0.144E+00 0.104E+00
RMM: 5 -0.121058511942E+02 0.10112E+00 -0.51908E-02 15205 0.452E-01 0.250E-01
RMM: 6 -0.120839117537E+02 0.21939E-01 -0.15741E-02 17107 0.185E-01 0.133E-01
RMM: 7 -0.120694670955E+02 0.14445E-01 -0.35812E-03 16787 0.901E-02 0.565E-02
RMM: 8 -0.120658976900E+02 0.35694E-02 -0.90524E-04 17660 0.412E-02 0.152E-02
RMM: 9 -0.120648308949E+02 0.10668E-02 -0.32877E-04 17922 0.186E-02 0.543E-03
RMM: 10 -0.120646139535E+02 0.21694E-03 0.28633E-05 18356 0.880E-03 0.388E-03
RMM: 11 -0.120645860199E+02 0.27934E-04 -0.37300E-05 18309 0.458E-03 0.174E-03
RMM: 12 -0.120646390112E+02 -0.52991E-04 -0.24673E-05 18196 0.265E-03 0.344E-04
RMM: 13 -0.120646509315E+02 -0.11920E-04 -0.13500E-05 18266 0.164E-03 0.401E-04
RMM: 14 -0.120646494193E+02 0.15121E-05 -0.38213E-06 17513 0.116E-03 0.145E-04
RMM: 15 -0.120646494665E+02 -0.47143E-07 0.71739E-06 16247 0.940E-04 0.892E-05
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118166726554E+02 -0.11817E+02 -0.67946E+01 16159 0.510E+00
RMM: 2 -0.131542381767E+02 -0.13376E+01 -0.87549E-01 15363 0.127E+00 0.603E+00
RMM: 3 -0.122552046453E+02 0.89903E+00 -0.17230E+00 15046 0.184E+00 0.302E+00
RMM: 4 -0.119175599093E+02 0.33764E+00 -0.84817E-01 15155 0.142E+00 0.105E+00
RMM: 5 -0.118187182773E+02 0.98842E-01 -0.52500E-02 15154 0.451E-01 0.283E-01
RMM: 6 -0.117953026255E+02 0.23416E-01 -0.15683E-02 16857 0.183E-01 0.143E-01
RMM: 7 -0.117788919551E+02 0.16411E-01 0.18484E-04 16582 0.907E-02 0.640E-02
RMM: 8 -0.117752875037E+02 0.36045E-02 0.63487E-03 17592 0.417E-02 0.187E-02
RMM: 9 -0.117746321616E+02 0.65534E-03 0.11193E-03 17705 0.198E-02 0.523E-03
RMM: 10 -0.117740209698E+02 0.61119E-03 0.49968E-03 18324 0.961E-03 0.429E-03
RMM: 11 -0.117741862942E+02 -0.16532E-03 0.30285E-03 18430 0.500E-03 0.202E-03
RMM: 12 -0.117744042067E+02 -0.21791E-03 0.11130E-03 17945 0.307E-03 0.612E-04
RMM: 13 -0.117740112432E+02 0.39296E-03 0.54181E-03 18334 0.199E-03 0.405E-04
RMM: 14 -0.117743850673E+02 -0.37382E-03 0.16270E-03 17904 0.145E-03 0.134E-04
RMM: 15 -0.117744772268E+02 -0.92160E-04 0.70453E-04 16604 0.120E-03 0.810E-05
RMM: 16 -0.117739435280E+02 0.53370E-03 0.60655E-03 15258 0.109E-03 0.467E-05
RMM: 17 -0.117743909238E+02 -0.44740E-03 0.15900E-03 14556 0.104E-03 0.379E-05
RMM: 18 -0.117745009685E+02 -0.11004E-03 0.47347E-04 14150 0.102E-03 0.231E-05
RMM: 19 -0.117738958850E+02 0.60508E-03 0.65356E-03 13898 0.101E-03 0.219E-05
RMM: 20 -0.117743203399E+02 -0.42445E-03 0.22887E-03 13684 0.100E-03 0.157E-05
RMM: 21 -0.117745148991E+02 -0.19456E-03 0.34370E-04 13493 0.100E-03 0.114E-05
RMM: 22 -0.117740746569E+02 0.44024E-03 0.47560E-03 13350 0.999E-04 0.129E-05
RMM: 23 -0.117742658703E+02 -0.19121E-03 0.28310E-03 13166 0.998E-04 0.187E-05
RMM: 24 -0.117744990334E+02 -0.23316E-03 0.50354E-04 12960 0.998E-04 0.141E-05
RMM: 25 -0.117740331227E+02 0.46591E-03 0.51929E-03 12746 0.996E-04 0.188E-05
RMM: 26 -0.117742458782E+02 -0.21276E-03 0.30297E-03 12546 0.995E-04 0.235E-05
RMM: 27 -0.117745265079E+02 -0.28063E-03 0.22911E-04 12359 0.995E-04 0.171E-05
RMM: 28 -0.117741931112E+02 0.33340E-03 0.35791E-03 12251 0.994E-04 0.176E-05
RMM: 29 -0.117741614561E+02 0.31655E-04 0.38731E-03 12097 0.993E-04 0.205E-05
RMM: 30 -0.117745196027E+02 -0.35815E-03 0.29703E-04 11986 0.994E-04 0.103E-05
RMM: 31 -0.117741340519E+02 0.38555E-03 0.41658E-03 11938 0.993E-04 0.142E-05
RMM: 32 -0.117742201027E+02 -0.86051E-04 0.32887E-03 11796 0.993E-04 0.140E-05
RMM: 33 -0.117744789690E+02 -0.25887E-03 0.70162E-04 11766 0.993E-04 0.827E-06
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114121375305E+02 -0.11412E+02 -0.64405E+01 16231 0.515E+00
RMM: 2 -0.129837572354E+02 -0.15716E+01 -0.78568E-01 15467 0.130E+00 0.604E+00
RMM: 3 -0.120161243626E+02 0.96763E+00 -0.18115E+00 15016 0.188E+00 0.300E+00
RMM: 4 -0.116883990880E+02 0.32773E+00 -0.82533E-01 15420 0.139E+00 0.111E+00
RMM: 5 -0.115935961484E+02 0.94803E-01 -0.50255E-02 15474 0.441E-01 0.397E-01
RMM: 6 -0.115543591412E+02 0.39237E-01 -0.14311E-02 16638 0.197E-01 0.172E-01
RMM: 7 -0.115409868958E+02 0.13372E-01 -0.40424E-03 16963 0.933E-02 0.752E-02
RMM: 8 -0.115342758200E+02 0.67111E-02 -0.67494E-04 17335 0.452E-02 0.197E-02
RMM: 9 -0.115326970857E+02 0.15787E-02 -0.32904E-04 17910 0.214E-02 0.624E-03
RMM: 10 -0.115324056414E+02 0.29144E-03 -0.14612E-04 18241 0.103E-02 0.377E-03
RMM: 11 -0.115324148362E+02 -0.91948E-05 -0.42000E-04 18531 0.524E-03 0.224E-03
RMM: 12 -0.115324412389E+02 -0.26403E-04 -0.16129E-04 17992 0.311E-03 0.362E-04
RMM: 13 -0.115324671665E+02 -0.25928E-04 -0.22335E-04 18521 0.193E-03 0.296E-04
RMM: 14 -0.115324682342E+02 -0.10678E-05 -0.24815E-04 17930 0.138E-03 0.116E-04
RMM: 15 -0.115324626349E+02 0.55993E-05 -0.16547E-04 16681 0.112E-03 0.560E-05
RMM: 16 -0.115324716973E+02 -0.90624E-05 -0.24220E-04 15497 0.102E-03 0.405E-05
RMM: 17 -0.115324655381E+02 0.61592E-05 -0.20800E-04 14780 0.972E-04 0.210E-05
RMM: 18 -0.115324708057E+02 -0.52675E-05 -0.27595E-04 14406 0.955E-04 0.122E-05
RMM: 19 -0.115324655215E+02 0.52841E-05 -0.19146E-04 14127 0.947E-04 0.124E-05
RMM: 20 -0.115324692524E+02 -0.37309E-05 -0.23706E-04 13934 0.944E-04 0.530E-06