N E dE d eps ncg rms rms(c)
DAV: 1 0.603244235928E+03 0.60324E+03 -0.54280E+04 4608 0.668E+02
DAV: 2 -0.991255495832E+02 -0.70237E+03 -0.69177E+03 6784 0.185E+02
DAV: 3 -0.139129352985E+03 -0.40004E+02 -0.39945E+02 9024 0.402E+01
DAV: 4 -0.139475808540E+03 -0.34646E+00 -0.34643E+00 6464 0.349E+00
DAV: 5 -0.139481677713E+03 -0.58692E-02 -0.58691E-02 7744 0.349E-01 0.314E+01
DAV: 6 -0.127736137675E+03 0.11746E+02 -0.32295E+01 5632 0.112E+01 0.161E+01
DAV: 7 -0.127764511645E+03 -0.28374E-01 -0.26421E+00 7872 0.326E+00 0.872E+00
DAV: 8 -0.127827886589E+03 -0.63375E-01 -0.80528E-01 5760 0.188E+00 0.151E+00
DAV: 9 -0.127777691771E+03 0.50195E-01 -0.28023E-01 6528 0.106E+00 0.462E-01
DAV: 10 -0.127778287144E+03 -0.59537E-03 -0.17004E-02 6464 0.303E-01 0.207E-01
DAV: 11 -0.127780170914E+03 -0.18838E-02 -0.27201E-03 6720 0.138E-01 0.126E-01
DAV: 12 -0.127780123616E+03 0.47298E-04 -0.53627E-04 6912 0.527E-02 0.353E-02
DAV: 13 -0.127780167206E+03 -0.43591E-04 -0.64076E-05 6656 0.173E-02 0.257E-02
DAV: 14 -0.127780166592E+03 0.61433E-06 -0.43791E-05 6720 0.145E-02 0.644E-03
DAV: 15 -0.127780166678E+03 -0.86338E-07 -0.46357E-06 6784 0.505E-03
1 F= -.12778017E+03 E0= -.12778017E+03 d E =-.212740E-23
Linear response reoptimize wavefunctions
DAV: 1 -0.127780166754E+03 -0.75795E-07 -0.20898E-07 7168 0.100E-03
DAV: 2 -0.127780166755E+03 -0.44747E-09 -0.56274E-09 5248 0.168E-04
DAV: 3 -0.127780166755E+03 -0.17644E-09 -0.49962E-10 5696 0.446E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.647112429039E+03 -0.64711E+03 0.38383E+03 11093 0.131E+02
RMM: 2 -0.598495303568E+03 0.48617E+02 -0.18380E+02 9389 0.282E+01
RMM: 3 -0.606164428679E+03 -0.76691E+01 -0.40719E+01 11674 0.950E+00
RMM: 4 -0.607550129323E+03 -0.13857E+01 -0.10398E+01 12263 0.397E+00
RMM: 5 -0.607842237245E+03 -0.29211E+00 -0.18678E+00 12298 0.161E+00
RMM: 6 -0.607888902377E+03 -0.46665E-01 -0.36227E-01 12406 0.681E-01
RMM: 7 -0.607896598856E+03 -0.76965E-02 -0.80791E-02 12469 0.293E-01
RMM: 8 -0.607899536020E+03 -0.29372E-02 0.12651E-03 12594 0.136E-01
RMM: 9 -0.607900092680E+03 -0.55666E-03 -0.10889E-02 12745 0.675E-02
RMM: 10 -0.607900207244E+03 -0.11456E-03 -0.46133E-03 12930 0.358E-02
RMM: 11 -0.607900186691E+03 0.20553E-04 -0.33564E-03 13117 0.204E-02
RMM: 12 -0.607900194792E+03 -0.81012E-05 -0.90944E-04 13145 0.129E-02
RMM: 13 -0.607900187132E+03 0.76601E-05 -0.69253E-04 13244 0.920E-03
RMM: 14 -0.607900197081E+03 -0.99489E-05 0.10889E-04 13199 0.739E-03
RMM: 15 -0.607900185437E+03 0.11644E-04 -0.26052E-04 13165 0.644E-03
RMM: 16 -0.607900193409E+03 -0.79719E-05 0.32313E-04 13069 0.597E-03
RMM: 17 -0.607900186573E+03 0.68362E-05 0.74791E-04 12966 0.574E-03
RMM: 18 -0.607900193621E+03 -0.70485E-05 0.84414E-04 12900 0.563E-03
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.641621087848E+03 -0.64162E+03 0.38703E+03 11009 0.128E+02
RMM: 2 -0.597936656998E+03 0.43684E+02 -0.18254E+02 9278 0.283E+01
RMM: 3 -0.605650597995E+03 -0.77139E+01 -0.41207E+01 11435 0.941E+00
RMM: 4 -0.607007111715E+03 -0.13565E+01 -0.10126E+01 12106 0.388E+00
RMM: 5 -0.607277399077E+03 -0.27029E+00 -0.15627E+00 12244 0.149E+00
RMM: 6 -0.607317616047E+03 -0.40217E-01 -0.28456E-01 12407 0.609E-01
RMM: 7 -0.607325150436E+03 -0.75344E-02 -0.67689E-02 12468 0.258E-01
RMM: 8 -0.607326468431E+03 -0.13180E-02 -0.71811E-03 12624 0.119E-01
RMM: 9 -0.607326763482E+03 -0.29505E-03 -0.97939E-03 12760 0.593E-02
RMM: 10 -0.607326833486E+03 -0.70004E-04 0.28538E-03 12955 0.317E-02
RMM: 11 -0.607326858898E+03 -0.25412E-04 -0.45999E-03 13141 0.185E-02
RMM: 12 -0.607326863769E+03 -0.48714E-05 -0.77747E-04 13147 0.117E-02
RMM: 13 -0.607326872969E+03 -0.92002E-05 -0.27355E-03 13237 0.841E-03
RMM: 14 -0.607326866851E+03 0.61187E-05 -0.20652E-03 13203 0.675E-03
RMM: 15 -0.607326869184E+03 -0.23331E-05 -0.21794E-03 13208 0.591E-03
RMM: 16 -0.607326869552E+03 -0.36817E-06 -0.26604E-03 13132 0.548E-03
RMM: 17 -0.607326870527E+03 -0.97524E-06 -0.24509E-03 13042 0.528E-03
RMM: 18 -0.607326868665E+03 0.18623E-05 -0.30953E-03 12970 0.518E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.649321755059E+03 -0.64932E+03 0.38294E+03 11137 0.132E+02
RMM: 2 -0.597866328619E+03 0.51455E+02 -0.18814E+02 9428 0.285E+01
RMM: 3 -0.605539707543E+03 -0.76734E+01 -0.40885E+01 11626 0.944E+00
RMM: 4 -0.606848208463E+03 -0.13085E+01 -0.10425E+01 12309 0.395E+00
RMM: 5 -0.607126858625E+03 -0.27865E+00 -0.18957E+00 12371 0.159E+00
RMM: 6 -0.607165111221E+03 -0.38253E-01 -0.30780E-01 12479 0.671E-01
RMM: 7 -0.607180216712E+03 -0.15105E-01 -0.70017E-02 12526 0.287E-01
RMM: 8 -0.607181263538E+03 -0.10468E-02 0.19682E-03 12652 0.133E-01
RMM: 9 -0.607181902222E+03 -0.63868E-03 -0.10292E-02 12822 0.668E-02
RMM: 10 -0.607181954877E+03 -0.52655E-04 0.59754E-03 12999 0.354E-02
RMM: 11 -0.607182061816E+03 -0.10694E-03 -0.35793E-04 13185 0.204E-02
RMM: 12 -0.607182055793E+03 0.60231E-05 -0.34636E-03 13235 0.129E-02
RMM: 13 -0.607182070191E+03 -0.14398E-04 0.35916E-03 13307 0.925E-03
RMM: 14 -0.607182058308E+03 0.11882E-04 0.47077E-03 13272 0.746E-03
RMM: 15 -0.607182091443E+03 -0.33135E-04 0.20792E-03 13249 0.656E-03
RMM: 16 -0.607182067885E+03 0.23559E-04 0.60190E-03 13177 0.609E-03
RMM: 17 -0.607182102133E+03 -0.34248E-04 0.29217E-03 13048 0.586E-03
RMM: 18 -0.607182054306E+03 0.47827E-04 0.59789E-03 12951 0.575E-03
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119585593042E+02 -0.11959E+02 -0.69021E+01 11110 0.513E+00
RMM: 2 -0.135183440251E+02 -0.15598E+01 -0.76607E-01 10653 0.129E+00
RMM: 3 -0.135743894622E+02 -0.56045E-01 -0.20402E-01 12315 0.464E-01
RMM: 4 -0.135816176613E+02 -0.72282E-02 -0.31262E-02 12607 0.174E-01
RMM: 5 -0.135826706193E+02 -0.10530E-02 -0.53948E-03 12674 0.696E-02
RMM: 6 -0.135828282993E+02 -0.15768E-03 -0.81080E-04 12638 0.304E-02
RMM: 7 -0.135828578104E+02 -0.29511E-04 -0.62547E-04 12580 0.142E-02
RMM: 8 -0.135828635818E+02 -0.57714E-05 -0.56059E-05 12355 0.698E-03
RMM: 9 -0.135828653045E+02 -0.17227E-05 -0.15877E-04 12202 0.358E-03
RMM: 10 -0.135828657231E+02 -0.41857E-06 -0.38985E-06 11833 0.188E-03
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119438032523E+02 -0.11944E+02 -0.69171E+01 11035 0.507E+00
RMM: 2 -0.132141883377E+02 -0.12704E+01 -0.87218E-01 10454 0.125E+00
RMM: 3 -0.132602743356E+02 -0.46086E-01 -0.16657E-01 12001 0.427E-01
RMM: 4 -0.132667169179E+02 -0.64426E-02 -0.25146E-02 12405 0.157E-01
RMM: 5 -0.132676132443E+02 -0.89633E-03 -0.46333E-03 12499 0.633E-02
RMM: 6 -0.132677623420E+02 -0.14910E-03 -0.10004E-03 12480 0.281E-02
RMM: 7 -0.132677922799E+02 -0.29938E-04 -0.96193E-04 12392 0.132E-02
RMM: 8 -0.132677993766E+02 -0.70967E-05 0.34212E-05 12147 0.654E-03
RMM: 9 -0.132678013687E+02 -0.19921E-05 -0.28100E-04 11847 0.337E-03
RMM: 10 -0.132678019682E+02 -0.59955E-06 0.26983E-05 11421 0.180E-03
RMM: 11 -0.132678021433E+02 -0.17505E-06 -0.85332E-05 10758 0.103E-03
RMM: 12 -0.132678022076E+02 -0.64318E-07 0.13734E-05 9931 0.644E-04
RMM: 13 -0.132678022282E+02 -0.20663E-07 -0.32002E-05 9190 0.458E-04
RMM: 14 -0.132678022385E+02 -0.10267E-07 0.63619E-06 8634 0.370E-04
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116041912801E+02 -0.11604E+02 -0.66117E+01 11064 0.513E+00
RMM: 2 -0.131437793787E+02 -0.15396E+01 -0.79735E-01 10731 0.131E+00
RMM: 3 -0.131962563518E+02 -0.52477E-01 -0.18337E-01 12376 0.461E-01
RMM: 4 -0.132028023815E+02 -0.65460E-02 -0.27071E-02 12643 0.174E-01
RMM: 5 -0.132037781080E+02 -0.97573E-03 -0.46879E-03 12699 0.695E-02
RMM: 6 -0.132039273127E+02 -0.14920E-03 -0.82262E-04 12651 0.308E-02
RMM: 7 -0.132039544600E+02 -0.27147E-04 -0.65068E-04 12580 0.144E-02
RMM: 8 -0.132039606676E+02 -0.62076E-05 -0.69025E-06 12360 0.713E-03
RMM: 9 -0.132039622633E+02 -0.15957E-05 -0.16117E-04 12170 0.365E-03
RMM: 10 -0.132039627191E+02 -0.45581E-06 0.67034E-06 11875 0.193E-03
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119585593042E+02 -0.11959E+02 -0.69021E+01 11110 0.513E+00
RMM: 2 -0.135183440251E+02 -0.15598E+01 -0.76607E-01 10653 0.129E+00 0.603E+00
RMM: 3 -0.126479878535E+02 0.87036E+00 -0.17062E+00 10295 0.184E+00 0.302E+00
RMM: 4 -0.122916829135E+02 0.35630E+00 -0.86041E-01 10398 0.144E+00 0.103E+00
RMM: 5 -0.121807212212E+02 0.11096E+00 -0.88270E-02 10309 0.468E-01 0.229E-01
RMM: 6 -0.121695960078E+02 0.11125E-01 -0.52176E-02 11685 0.184E-01 0.129E-01
RMM: 7 -0.121518792451E+02 0.17717E-01 -0.34914E-02 11221 0.941E-02 0.591E-02
RMM: 8 -0.121521917524E+02 -0.31251E-03 -0.44676E-02 12112 0.422E-02 0.131E-02
RMM: 9 -0.121499900707E+02 0.22017E-02 -0.35637E-02 12179 0.199E-02 0.525E-03
RMM: 10 -0.121503924985E+02 -0.40243E-03 -0.40478E-02 12452 0.102E-02 0.643E-03
RMM: 11 -0.121502033963E+02 0.18910E-03 -0.38011E-02 12493 0.559E-03 0.188E-03
RMM: 12 -0.121500110054E+02 0.19239E-03 -0.36387E-02 12586 0.334E-03 0.190E-03
RMM: 13 -0.121502880452E+02 -0.27704E-03 -0.38972E-02 12510 0.226E-03 0.292E-04
RMM: 14 -0.121497256129E+02 0.56243E-03 -0.33267E-02 12236 0.172E-03 0.333E-04
RMM: 15 -0.121501724045E+02 -0.44679E-03 -0.37789E-02 11169 0.146E-03 0.106E-04
RMM: 16 -0.121499629229E+02 0.20948E-03 -0.35700E-02 10027 0.135E-03 0.446E-05
RMM: 17 -0.121507672556E+02 -0.80433E-03 -0.43720E-02 9239 0.130E-03 0.363E-05
RMM: 18 -0.121495509033E+02 0.12164E-02 -0.31564E-02 8744 0.129E-03 0.130E-05
RMM: 19 -0.121515257418E+02 -0.19748E-02 -0.51321E-02 8421 0.128E-03 0.148E-05
RMM: 20 -0.121494012304E+02 0.21245E-02 -0.30073E-02 8215 0.128E-03 0.990E-06
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119438032523E+02 -0.11944E+02 -0.69171E+01 11035 0.507E+00
RMM: 2 -0.132141883377E+02 -0.12704E+01 -0.87218E-01 10454 0.125E+00 0.602E+00
RMM: 3 -0.123175483350E+02 0.89664E+00 -0.16950E+00 10173 0.183E+00 0.302E+00
RMM: 4 -0.119790689925E+02 0.33848E+00 -0.84805E-01 10181 0.142E+00 0.105E+00
RMM: 5 -0.118798587092E+02 0.99210E-01 -0.51983E-02 10298 0.454E-01 0.275E-01
RMM: 6 -0.118579677055E+02 0.21891E-01 -0.14395E-02 11446 0.181E-01 0.141E-01
RMM: 7 -0.118403549520E+02 0.17613E-01 -0.33817E-03 11097 0.918E-02 0.606E-02
RMM: 8 -0.118389733203E+02 0.13816E-02 -0.11704E-03 11966 0.409E-02 0.140E-02
RMM: 9 -0.118375769096E+02 0.13964E-02 -0.26091E-04 11962 0.193E-02 0.539E-03
RMM: 10 -0.118374815886E+02 0.95321E-04 -0.39633E-04 12346 0.956E-03 0.778E-03
RMM: 11 -0.118375337196E+02 -0.52131E-04 -0.32903E-05 12332 0.489E-03 0.219E-03
RMM: 12 -0.118374992798E+02 0.34440E-04 -0.10839E-06 12477 0.252E-03 0.215E-03
RMM: 13 -0.118375154701E+02 -0.16190E-04 -0.63059E-06 12356 0.138E-03 0.396E-04
RMM: 14 -0.118375292601E+02 -0.13790E-04 -0.23603E-05 12043 0.834E-04 0.347E-04
RMM: 15 -0.118375271991E+02 0.20610E-05 -0.99932E-06 10551 0.545E-04 0.230E-04
RMM: 16 -0.118375273705E+02 -0.17144E-06 -0.20718E-05 9725 0.432E-04 0.119E-04
RMM: 17 -0.118375256140E+02 0.17566E-05 -0.92436E-06 9045 0.384E-04 0.396E-05
RMM: 18 -0.118375246268E+02 0.98721E-06 -0.14952E-05 8412 0.361E-04 0.497E-05
RMM: 19 -0.118375241974E+02 0.42937E-06 -0.13688E-05 8227 0.354E-04 0.260E-05
RMM: 20 -0.118375239043E+02 0.29311E-06 -0.15424E-05 8024 0.350E-04 0.298E-05
RMM: 21 -0.118375239183E+02 -0.14040E-07 -0.14006E-05 7837 0.348E-04 0.237E-05
RMM: 22 -0.118375238530E+02 0.65306E-07 -0.16139E-05 7745 0.346E-04 0.273E-05
RMM: 23 -0.118375238386E+02 0.14446E-07 -0.12981E-05 7585 0.347E-04 0.216E-05
RMM: 24 -0.118375237881E+02 0.50482E-07 -0.14561E-05 7506 0.347E-04 0.253E-05
RMM: 25 -0.118375238556E+02 -0.67477E-07 -0.14794E-05 7340 0.345E-04 0.207E-05
RMM: 26 -0.118375237913E+02 0.64314E-07 -0.14886E-05 7276 0.345E-04 0.260E-05
RMM: 27 -0.118375238461E+02 -0.54809E-07 -0.16186E-05 7194 0.344E-04 0.213E-05
RMM: 28 -0.118375237864E+02 0.59634E-07 -0.14153E-05 7122 0.344E-04 0.266E-05
RMM: 29 -0.118375238445E+02 -0.58073E-07 -0.18295E-05 7046 0.344E-04 0.213E-05
RMM: 30 -0.118375237931E+02 0.51400E-07 -0.14512E-05 6984 0.343E-04 0.266E-05
RMM: 31 -0.118375238525E+02 -0.59397E-07 -0.16629E-05 6876 0.342E-04 0.215E-05
RMM: 32 -0.118375238055E+02 0.46995E-07 -0.16703E-05 6820 0.342E-04 0.264E-05
RMM: 33 -0.118375238552E+02 -0.49735E-07 -0.16715E-05 6737 0.342E-04 0.218E-05
RMM: 34 -0.118375238081E+02 0.47149E-07 -0.18169E-05 6732 0.342E-04 0.253E-05
RMM: 35 -0.118375238585E+02 -0.50406E-07 -0.16245E-05 6682 0.342E-04 0.211E-05
RMM: 36 -0.118375237982E+02 0.60255E-07 -0.17091E-05 6571 0.342E-04 0.247E-05
RMM: 37 -0.118375238528E+02 -0.54543E-07 -0.14828E-05 6592 0.342E-04 0.213E-05
RMM: 38 -0.118375238009E+02 0.51860E-07 -0.15276E-05 6515 0.342E-04 0.253E-05
RMM: 39 -0.118375238796E+02 -0.78629E-07 -0.15177E-05 6475 0.342E-04 0.215E-05
RMM: 40 -0.118375238166E+02 0.62927E-07 -0.14814E-05 6365 0.341E-04 0.257E-05
RMM: 41 -0.118375238785E+02 -0.61848E-07 -0.15239E-05 6350 0.341E-04 0.214E-05
RMM: 42 -0.118375237879E+02 0.90607E-07 -0.14102E-05 6355 0.341E-04 0.251E-05
RMM: 43 -0.118375238716E+02 -0.83699E-07 -0.15962E-05 6293 0.340E-04 0.211E-05
RMM: 44 -0.118375237418E+02 0.12979E-06 -0.13898E-05 6245 0.340E-04 0.228E-05
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116041912801E+02 -0.11604E+02 -0.66117E+01 11064 0.513E+00
RMM: 2 -0.131437793787E+02 -0.15396E+01 -0.79735E-01 10731 0.131E+00 0.604E+00
RMM: 3 -0.121833463237E+02 0.96043E+00 -0.17907E+00 10288 0.188E+00 0.300E+00
RMM: 4 -0.118519415947E+02 0.33140E+00 -0.83400E-01 10515 0.140E+00 0.110E+00
RMM: 5 -0.117562073765E+02 0.95734E-01 -0.50183E-02 10530 0.447E-01 0.381E-01
RMM: 6 -0.117190564012E+02 0.37151E-01 -0.14880E-02 11335 0.196E-01 0.162E-01
RMM: 7 -0.117025977193E+02 0.16459E-01 -0.39318E-03 11282 0.971E-02 0.616E-02
RMM: 8 -0.116991266763E+02 0.34710E-02 -0.10959E-03 12097 0.442E-02 0.146E-02
RMM: 9 -0.116978795431E+02 0.12471E-02 -0.27890E-04 12195 0.209E-02 0.632E-03
RMM: 10 -0.116978225363E+02 0.57007E-04 -0.77966E-05 12506 0.103E-02 0.798E-03
RMM: 11 -0.116979526870E+02 -0.13015E-03 -0.26172E-04 12516 0.537E-03 0.125E-03
RMM: 12 -0.116979408322E+02 0.11855E-04 0.23193E-05 12561 0.286E-03 0.956E-04
RMM: 13 -0.116979448054E+02 -0.39732E-05 0.26396E-04 12530 0.159E-03 0.334E-04
RMM: 14 -0.116979581912E+02 -0.13386E-04 0.26094E-04 12297 0.102E-03 0.127E-04
RMM: 15 -0.116979572152E+02 0.97601E-06 0.24244E-04 11298 0.739E-04 0.104E-04
RMM: 16 -0.116979555437E+02 0.16716E-05 0.23054E-04 10150 0.618E-04 0.441E-05
RMM: 17 -0.116979555707E+02 -0.27018E-07 0.23065E-04 9439 0.574E-04 0.297E-05
RMM: 18 -0.116979553730E+02 0.19766E-06 0.25290E-04 9092 0.557E-04 0.189E-05
RMM: 19 -0.116979551217E+02 0.25134E-06 0.25486E-04 8852 0.549E-04 0.118E-05
RMM: 20 -0.116979551782E+02 -0.56493E-07 0.25469E-04 8642 0.546E-04 0.859E-06