N E dE d eps ncg rms rms(c) DAV: 1 0.496558240705E+04 0.49656E+04 -0.34447E+05 4224 0.195E+03 DAV: 2 -0.295192045049E+03 -0.52608E+04 -0.51274E+04 5184 0.401E+02 DAV: 3 -0.740969234883E+03 -0.44578E+03 -0.44390E+03 5504 0.122E+02 DAV: 4 -0.751465234293E+03 -0.10496E+02 -0.10464E+02 5728 0.180E+01 DAV: 5 -0.752008989144E+03 -0.54375E+00 -0.54355E+00 6752 0.295E+00 0.133E+02 DAV: 6 -0.674282559941E+03 0.77726E+02 -0.32500E+02 5088 0.292E+01 0.771E+01 DAV: 7 -0.674292689694E+03 -0.10130E-01 -0.21625E+01 5344 0.771E+00 0.123E+01 DAV: 8 -0.674120155725E+03 0.17253E+00 -0.12421E+00 5664 0.221E+00 0.403E+00 DAV: 9 -0.674114036667E+03 0.61191E-02 -0.24213E-01 5248 0.112E+00 0.105E+00 DAV: 10 -0.674121548493E+03 -0.75118E-02 -0.58700E-02 5888 0.577E-01 0.531E-01 DAV: 11 -0.674124184283E+03 -0.26358E-02 -0.11774E-02 5024 0.250E-01 0.259E-01 DAV: 12 -0.674124459444E+03 -0.27516E-03 -0.41908E-03 4800 0.157E-01 1 F= -.68626798E+03 E0= -.68626798E+03 d E =-.686268E+03 N E dE d eps ncg rms rms(c) DAV: 1 -0.672507606811E+03 0.16166E+01 -0.46738E+02 4704 0.415E+01 0.152E+01 DAV: 2 -0.673029209609E+03 -0.52160E+00 -0.14782E+01 5344 0.716E+00 0.982E+00 DAV: 3 -0.672749856697E+03 0.27935E+00 -0.12694E+00 5184 0.222E+00 0.566E+00 DAV: 4 -0.672687827881E+03 0.62029E-01 -0.23888E-01 5344 0.107E+00 0.176E+00 DAV: 5 -0.672683095586E+03 0.47323E-02 -0.50921E-02 5536 0.528E-01 0.414E-01 DAV: 6 -0.672682324053E+03 0.77153E-03 -0.15560E-02 5088 0.235E-01 0.243E-01 DAV: 7 -0.672681747867E+03 0.57619E-03 -0.19282E-03 4448 0.913E-02 2 F= -.68471406E+03 E0= -.68471406E+03 d E =0.155392E+01 N E dE d eps ncg rms rms(c) DAV: 1 -0.674816710938E+03 -0.21344E+01 -0.19226E+02 4224 0.267E+01 0.123E+01 DAV: 2 -0.674918408023E+03 -0.10170E+00 -0.62153E+00 5376 0.471E+00 0.506E+00 DAV: 3 -0.674818425461E+03 0.99983E-01 -0.53147E-01 5120 0.151E+00 0.208E+00 DAV: 4 -0.674802860203E+03 0.15565E-01 -0.10751E-01 5344 0.656E-01 0.561E-01 DAV: 5 -0.674802028110E+03 0.83209E-03 -0.99865E-03 5312 0.223E-01 3 F= -.68690502E+03 E0= -.68690502E+03 d E =-.637043E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675521467820E+03 -0.71861E+00 -0.12077E+02 4288 0.211E+01 0.794E+00 DAV: 2 -0.675430069807E+03 0.91398E-01 -0.32786E+00 5280 0.341E+00 0.417E+00 DAV: 3 -0.675347706949E+03 0.82363E-01 -0.29580E-01 5216 0.107E+00 0.241E+00 DAV: 4 -0.675335301407E+03 0.12406E-01 -0.62978E-02 5472 0.533E-01 0.820E-01 DAV: 5 -0.675334801854E+03 0.49955E-03 -0.93035E-03 5536 0.214E-01 4 F= -.68730717E+03 E0= -.68730717E+03 d E =-.402148E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675370689539E+03 -0.35388E-01 -0.80260E+00 4352 0.545E+00 0.218E+00 DAV: 2 -0.675361532579E+03 0.91570E-02 -0.21839E-01 5216 0.885E-01 0.951E-01 DAV: 3 -0.675356308107E+03 0.52245E-02 -0.20691E-02 5248 0.289E-01 0.460E-01 DAV: 4 -0.675355679793E+03 0.62831E-03 -0.41795E-03 5376 0.132E-01 5 F= -.68736166E+03 E0= -.68736166E+03 d E =-.456646E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675735993829E+03 -0.37969E+00 -0.10141E+02 4224 0.194E+01 0.597E+00 DAV: 2 -0.675779402793E+03 -0.43409E-01 -0.26471E+00 5184 0.303E+00 0.329E+00 DAV: 3 -0.675730494855E+03 0.48908E-01 -0.12183E-01 5312 0.755E-01 0.154E+00 DAV: 4 -0.675721601036E+03 0.88938E-02 -0.48878E-02 5440 0.432E-01 0.421E-01 DAV: 5 -0.675721114339E+03 0.48670E-03 -0.72469E-03 5696 0.199E-01 6 F= -.68764957E+03 E0= -.68764957E+03 d E =-.287901E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675728108770E+03 -0.65077E-02 -0.42840E+00 4352 0.398E+00 0.115E+00 DAV: 2 -0.675728627299E+03 -0.51853E-03 -0.11563E-01 5184 0.630E-01 0.729E-01 DAV: 3 -0.675726656367E+03 0.19709E-02 -0.42629E-03 5216 0.143E-01 0.430E-01 DAV: 4 -0.675726047904E+03 0.60846E-03 -0.28349E-03 4448 0.107E-01 7 F= -.68767048E+03 E0= -.68767048E+03 d E =-.308812E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675821489062E+03 -0.94833E-01 -0.25091E+01 4224 0.960E+00 0.364E+00 DAV: 2 -0.675855383164E+03 -0.33894E-01 -0.77429E-01 5376 0.162E+00 0.201E+00 DAV: 3 -0.675841967585E+03 0.13416E-01 -0.32331E-02 5248 0.395E-01 0.922E-01 DAV: 4 -0.675840087872E+03 0.18797E-02 -0.13076E-02 5280 0.231E-01 0.230E-01 DAV: 5 -0.675839872892E+03 0.21498E-03 -0.21394E-03 4000 0.112E-01 8 F= -.68777364E+03 E0= -.68777364E+03 d E =-.103163E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675841134230E+03 -0.10464E-02 -0.56804E-01 4608 0.144E+00 0.544E-01 DAV: 2 -0.675841757882E+03 -0.62365E-03 -0.17919E-02 5376 0.247E-01 0.328E-01 DAV: 3 -0.675841446934E+03 0.31095E-03 -0.66709E-04 3264 0.599E-02 9 F= -.68777687E+03 E0= -.68777687E+03 d E =-.106396E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.675993601368E+03 -0.15184E+00 -0.10220E+01 4224 0.593E+00 0.146E+00 DAV: 2 -0.675995774183E+03 -0.21728E-02 -0.25686E-01 5152 0.911E-01 0.537E-01 DAV: 3 -0.675991937778E+03 0.38364E-02 -0.10640E-02 5184 0.216E-01 0.263E-01 DAV: 4 -0.675991266609E+03 0.67117E-03 -0.29375E-03 4768 0.113E-01 10 F= -.68790508E+03 E0= -.68790508E+03 d E =-.128210E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.676267094345E+03 -0.27516E+00 -0.91780E+01 4224 0.177E+01 0.431E+00 DAV: 2 -0.676292604999E+03 -0.25511E-01 -0.22625E+00 5152 0.269E+00 0.163E+00 DAV: 3 -0.676257618185E+03 0.34987E-01 -0.10153E-01 5312 0.654E-01 0.783E-01 DAV: 4 -0.676252117532E+03 0.55007E-02 -0.25276E-02 5376 0.322E-01 0.362E-01 DAV: 5 -0.676251770924E+03 0.34661E-03 -0.40028E-03 5024 0.146E-01 11 F= -.68809839E+03 E0= -.68809839E+03 d E =-.321513E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.676377788385E+03 -0.12567E+00 -0.96496E+00 4224 0.557E+00 0.163E+00 DAV: 2 -0.676386274715E+03 -0.84863E-02 -0.24139E-01 5184 0.868E-01 0.709E-01 DAV: 3 -0.676382411983E+03 0.38627E-02 -0.10307E-02 5216 0.213E-01 0.382E-01 DAV: 4 -0.676381563012E+03 0.84897E-03 -0.33131E-03 5184 0.123E-01 12 F= -.68820743E+03 E0= -.68820743E+03 d E =-.109040E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.676456094043E+03 -0.73682E-01 -0.16274E+01 4224 0.724E+00 0.211E+00 DAV: 2 -0.676470596963E+03 -0.14503E-01 -0.41137E-01 5184 0.114E+00 0.937E-01 DAV: 3 -0.676463983919E+03 0.66130E-02 -0.17526E-02 5216 0.279E-01 0.500E-01 DAV: 4 -0.676462456170E+03 0.15277E-02 -0.55244E-03 5184 0.165E-01 0.167E-01 DAV: 5 -0.676462367133E+03 0.89038E-04 -0.83700E-04 3488 0.721E-02 13 F= -.68826101E+03 E0= -.68826101E+03 d E =-.162622E+00 N E dE d eps ncg rms rms(c) DAV: 1 -0.676493872439E+03 -0.31416E-01 -0.30100E+00 4224 0.320E+00 0.639E-01 DAV: 2 -0.676497537943E+03 -0.36655E-02 -0.71465E-02 5376 0.499E-01 0.352E-01 DAV: 3 -0.676496599186E+03 0.93876E-03 -0.28728E-03 4800 0.117E-01 14 F= -.68830260E+03 E0= -.68830260E+03 d E =-.415952E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676506220895E+03 -0.86830E-02 -0.26882E+01 4224 0.956E+00 0.193E+00 DAV: 2 -0.676535486653E+03 -0.29266E-01 -0.62686E-01 5344 0.149E+00 0.110E+00 DAV: 3 -0.676526746520E+03 0.87401E-02 -0.27776E-02 5184 0.367E-01 0.596E-01 DAV: 4 -0.676523960677E+03 0.27858E-02 -0.91797E-03 5184 0.208E-01 0.198E-01 DAV: 5 -0.676523654264E+03 0.30641E-03 -0.11856E-03 3680 0.109E-01 15 F= -.68835150E+03 E0= -.68835150E+03 d E =-.904958E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676544063054E+03 -0.20102E-01 -0.20282E+00 4480 0.267E+00 0.703E-01 DAV: 2 -0.676545204316E+03 -0.11413E-02 -0.47589E-02 5248 0.402E-01 0.273E-01 DAV: 3 -0.676544281364E+03 0.92295E-03 -0.20684E-03 3776 0.103E-01 16 F= -.68838377E+03 E0= -.68838377E+03 d E =-.322616E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676567074148E+03 -0.21870E-01 -0.18168E+01 4224 0.801E+00 0.211E+00 DAV: 2 -0.676573678535E+03 -0.66044E-02 -0.42148E-01 5280 0.121E+00 0.852E-01 DAV: 3 -0.676565096623E+03 0.85819E-02 -0.23934E-02 5184 0.335E-01 0.452E-01 DAV: 4 -0.676563104911E+03 0.19917E-02 -0.62671E-03 5216 0.182E-01 0.174E-01 DAV: 5 -0.676562969074E+03 0.13584E-03 -0.98262E-04 3552 0.771E-02 17 F= -.68843734E+03 E0= -.68843734E+03 d E =-.858324E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676555396164E+03 0.77087E-02 -0.19337E+00 4608 0.261E+00 0.693E-01 DAV: 2 -0.676556444758E+03 -0.10486E-02 -0.45208E-02 5248 0.393E-01 0.271E-01 DAV: 3 -0.676555532930E+03 0.91183E-03 -0.20416E-03 3744 0.103E-01 18 F= -.68844125E+03 E0= -.68844125E+03 d E =-.897422E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676574808869E+03 -0.18364E-01 -0.16664E+00 4480 0.242E+00 0.656E-01 DAV: 2 -0.676575688979E+03 -0.88011E-03 -0.43675E-02 5376 0.389E-01 0.332E-01 DAV: 3 -0.676574897167E+03 0.79181E-03 -0.22558E-03 4480 0.102E-01 19 F= -.68847093E+03 E0= -.68847093E+03 d E =-.296823E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676577310317E+03 -0.16213E-02 -0.65862E+00 4224 0.481E+00 0.130E+00 DAV: 2 -0.676580725628E+03 -0.34153E-02 -0.17257E-01 5376 0.779E-01 0.655E-01 DAV: 3 -0.676577703827E+03 0.30218E-02 -0.89863E-03 5216 0.203E-01 0.331E-01 DAV: 4 -0.676577008334E+03 0.69549E-03 -0.29221E-03 4832 0.119E-01 20 F= -.68849355E+03 E0= -.68849355E+03 d E =-.523076E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676592171382E+03 -0.14468E-01 -0.22330E+00 4288 0.292E+00 0.957E-01 DAV: 2 -0.676593352071E+03 -0.11807E-02 -0.60623E-02 5216 0.463E-01 0.285E-01 DAV: 3 -0.676592551990E+03 0.80008E-03 -0.27495E-03 4512 0.110E-01 21 F= -.68852480E+03 E0= -.68852480E+03 d E =-.312504E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676579573285E+03 0.13779E-01 -0.15096E+01 4224 0.759E+00 0.252E+00 DAV: 2 -0.676585506947E+03 -0.59337E-02 -0.40294E-01 5216 0.120E+00 0.760E-01 DAV: 3 -0.676579931094E+03 0.55759E-02 -0.20328E-02 5184 0.292E-01 0.389E-01 DAV: 4 -0.676578742518E+03 0.11886E-02 -0.66943E-03 5440 0.176E-01 0.169E-01 DAV: 5 -0.676578663136E+03 0.79381E-04 -0.68819E-04 3264 0.723E-02 22 F= -.68855207E+03 E0= -.68855207E+03 d E =-.585130E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676590056182E+03 -0.11314E-01 -0.28061E+00 4288 0.325E+00 0.695E-01 DAV: 2 -0.676592086430E+03 -0.20302E-02 -0.67095E-02 5344 0.493E-01 0.363E-01 DAV: 3 -0.676590980359E+03 0.11061E-02 -0.24311E-03 4192 0.113E-01 0.201E-01 DAV: 4 -0.676590670145E+03 0.31021E-03 -0.15637E-03 3776 0.853E-02 23 F= -.68857911E+03 E0= -.68857911E+03 d E =-.270464E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676581607291E+03 0.93731E-02 -0.10653E+01 4224 0.634E+00 0.139E+00 DAV: 2 -0.676588033798E+03 -0.64265E-02 -0.25673E-01 5344 0.972E-01 0.721E-01 DAV: 3 -0.676583935292E+03 0.40985E-02 -0.10544E-02 5440 0.223E-01 0.393E-01 DAV: 4 -0.676582679217E+03 0.12561E-02 -0.53989E-03 5184 0.159E-01 0.140E-01 DAV: 5 -0.676582602396E+03 0.76821E-04 -0.79050E-04 3488 0.750E-02 24 F= -.68860040E+03 E0= -.68860040E+03 d E =-.483342E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676607792449E+03 -0.25113E-01 -0.18819E+00 4352 0.258E+00 0.614E-01 DAV: 2 -0.676610870082E+03 -0.30776E-02 -0.43847E-02 5344 0.392E-01 0.270E-01 DAV: 3 -0.676610223226E+03 0.64686E-03 -0.14612E-03 4256 0.905E-02 25 F= -.68862492E+03 E0= -.68862492E+03 d E =-.245198E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676624164572E+03 -0.13294E-01 -0.53959E+00 4288 0.436E+00 0.106E+00 DAV: 2 -0.676632253079E+03 -0.80885E-02 -0.12031E-01 5344 0.654E-01 0.469E-01 DAV: 3 -0.676630367452E+03 0.18856E-02 -0.45859E-03 5280 0.155E-01 0.232E-01 DAV: 4 -0.676629954935E+03 0.41252E-03 -0.19665E-03 4544 0.928E-02 26 F= -.68863937E+03 E0= -.68863937E+03 d E =-.389704E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676652186412E+03 -0.21819E-01 -0.10040E+00 4480 0.193E+00 0.386E-01 DAV: 2 -0.676653039698E+03 -0.85329E-03 -0.20928E-02 5248 0.280E-01 0.158E-01 DAV: 3 -0.676652743455E+03 0.29624E-03 -0.82080E-04 3264 0.676E-02 27 F= -.68865731E+03 E0= -.68865731E+03 d E =-.179369E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676695181284E+03 -0.42142E-01 -0.89599E+00 4224 0.578E+00 0.111E+00 DAV: 2 -0.676702164592E+03 -0.69833E-02 -0.17894E-01 5248 0.820E-01 0.477E-01 DAV: 3 -0.676699553930E+03 0.26107E-02 -0.83002E-03 5408 0.199E-01 0.267E-01 DAV: 4 -0.676698740360E+03 0.81357E-03 -0.34077E-03 4896 0.128E-01 28 F= -.68868875E+03 E0= -.68868875E+03 d E =-.493786E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676706472215E+03 -0.69183E-02 -0.11476E+00 4544 0.207E+00 0.421E-01 DAV: 2 -0.676707365449E+03 -0.89323E-03 -0.24095E-02 5248 0.303E-01 0.177E-01 DAV: 3 -0.676707000936E+03 0.36451E-03 -0.95736E-04 3264 0.737E-02 29 F= -.68869181E+03 E0= -.68869181E+03 d E =-.524415E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676722110557E+03 -0.14745E-01 -0.10444E+00 4352 0.189E+00 0.537E-01 DAV: 2 -0.676723515288E+03 -0.14047E-02 -0.26181E-02 5376 0.297E-01 0.305E-01 DAV: 3 -0.676723142425E+03 0.37286E-03 -0.10353E-03 3872 0.708E-02 30 F= -.68870659E+03 E0= -.68870659E+03 d E =-.147748E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676729177686E+03 -0.56624E-02 -0.15119E+00 4288 0.227E+00 0.655E-01 DAV: 2 -0.676731082856E+03 -0.19052E-02 -0.37096E-02 5312 0.358E-01 0.375E-01 DAV: 3 -0.676730536357E+03 0.54650E-03 -0.16126E-03 4672 0.881E-02 31 F= -.68871231E+03 E0= -.68871231E+03 d E =-.205003E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676746213685E+03 -0.15131E-01 -0.98931E-01 4288 0.191E+00 0.619E-01 DAV: 2 -0.676746497617E+03 -0.28393E-03 -0.22789E-02 5344 0.297E-01 0.244E-01 DAV: 3 -0.676746018140E+03 0.47948E-03 -0.14297E-03 3360 0.835E-02 32 F= -.68872503E+03 E0= -.68872503E+03 d E =-.127123E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676765428532E+03 -0.18931E-01 -0.76503E+00 4224 0.530E+00 0.168E+00 DAV: 2 -0.676768534327E+03 -0.31058E-02 -0.17775E-01 5280 0.819E-01 0.663E-01 DAV: 3 -0.676764781831E+03 0.37525E-02 -0.11482E-02 5344 0.226E-01 0.344E-01 DAV: 4 -0.676763843196E+03 0.93863E-03 -0.44189E-03 5056 0.143E-01 33 F= -.68873506E+03 E0= -.68873506E+03 d E =-.227421E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676762869011E+03 0.19128E-02 -0.43095E-01 4416 0.126E+00 0.351E-01 DAV: 2 -0.676763120767E+03 -0.25176E-03 -0.10045E-02 5248 0.190E-01 0.147E-01 DAV: 3 -0.676762900822E+03 0.21994E-03 -0.46046E-04 2976 0.494E-02 34 F= -.68873598E+03 E0= -.68873598E+03 d E =-.236626E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676780869340E+03 -0.17749E-01 -0.11677E+00 4288 0.207E+00 0.560E-01 DAV: 2 -0.676781900743E+03 -0.10314E-02 -0.26675E-02 5376 0.315E-01 0.301E-01 DAV: 3 -0.676781370914E+03 0.52983E-03 -0.13583E-03 3648 0.871E-02 35 F= -.68875098E+03 E0= -.68875098E+03 d E =-.149996E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676793191006E+03 -0.11290E-01 -0.29077E+00 4224 0.326E+00 0.911E-01 DAV: 2 -0.676795099489E+03 -0.19085E-02 -0.64357E-02 5376 0.492E-01 0.487E-01 DAV: 3 -0.676793737133E+03 0.13624E-02 -0.40906E-03 5152 0.143E-01 0.246E-01 DAV: 4 -0.676793416155E+03 0.32098E-03 -0.11449E-03 3264 0.809E-02 36 F= -.68875744E+03 E0= -.68875744E+03 d E =-.214650E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676803180187E+03 -0.94431E-02 -0.17248E+00 4288 0.239E+00 0.550E-01 DAV: 2 -0.676805402020E+03 -0.22218E-02 -0.36807E-02 5344 0.353E-01 0.293E-01 DAV: 3 -0.676804712176E+03 0.68984E-03 -0.10998E-03 3552 0.853E-02 37 F= -.68876888E+03 E0= -.68876888E+03 d E =-.114426E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676804355046E+03 0.10470E-02 -0.78191E+00 4224 0.508E+00 0.118E+00 DAV: 2 -0.676813767479E+03 -0.94124E-02 -0.16133E-01 5344 0.740E-01 0.637E-01 DAV: 3 -0.676810585429E+03 0.31821E-02 -0.55126E-03 5376 0.182E-01 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F= -.68899322E+03 E0= -.68899322E+03 d E =-.229570E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676962906637E+03 -0.11337E-01 -0.24525E+00 4224 0.285E+00 0.704E-01 DAV: 2 -0.676966611973E+03 -0.37053E-02 -0.58356E-02 5152 0.439E-01 0.307E-01 DAV: 3 -0.676965960567E+03 0.65141E-03 -0.13833E-03 3712 0.953E-02 66 F= -.68900428E+03 E0= -.68900428E+03 d E =-.110543E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676967137634E+03 -0.52566E-03 -0.60454E+00 4224 0.448E+00 0.107E+00 DAV: 2 -0.676975986780E+03 -0.88491E-02 -0.14022E-01 5152 0.683E-01 0.496E-01 DAV: 3 -0.676974360572E+03 0.16262E-02 -0.38293E-03 5344 0.147E-01 0.279E-01 DAV: 4 -0.676973899965E+03 0.46061E-03 -0.20870E-03 4416 0.106E-01 67 F= -.68900579E+03 E0= -.68900579E+03 d E =-.125663E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676971603212E+03 0.27574E-02 -0.10681E+00 4224 0.189E+00 0.438E-01 DAV: 2 -0.676973221622E+03 -0.16184E-02 -0.25401E-02 5152 0.290E-01 0.197E-01 DAV: 3 -0.676972901681E+03 0.31994E-03 -0.54186E-04 3200 0.592E-02 68 F= -.68900749E+03 E0= -.68900749E+03 d E =-.142632E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676981682023E+03 -0.84604E-02 -0.33266E+00 4224 0.333E+00 0.685E-01 DAV: 2 -0.676988318448E+03 -0.66364E-02 -0.78645E-02 5184 0.504E-01 0.326E-01 DAV: 3 -0.676987703045E+03 0.61540E-03 -0.12973E-03 3616 0.923E-02 69 F= -.68902115E+03 E0= -.68902115E+03 d E =-.136636E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676962289620E+03 0.26029E-01 -0.23079E+01 4224 0.878E+00 0.186E+00 DAV: 2 -0.677005643373E+03 -0.43354E-01 -0.52420E-01 5184 0.131E+00 0.884E-01 DAV: 3 -0.677002050061E+03 0.35933E-02 -0.10559E-02 5536 0.240E-01 0.504E-01 DAV: 4 -0.677001544262E+03 0.50580E-03 -0.87023E-03 5152 0.192E-01 70 F= -.68903184E+03 E0= -.68903184E+03 d E =-.243566E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676995566448E+03 0.64836E-02 -0.31030E+00 4224 0.322E+00 0.653E-01 DAV: 2 -0.677001308946E+03 -0.57425E-02 -0.70140E-02 5184 0.478E-01 0.313E-01 DAV: 3 -0.677000738933E+03 0.57001E-03 -0.11941E-03 3616 0.831E-02 71 F= -.68903222E+03 E0= -.68903222E+03 d E =-.247320E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677004768305E+03 -0.34594E-02 -0.31337E+00 4224 0.319E+00 0.595E-01 DAV: 2 -0.677011369759E+03 -0.66015E-02 -0.76245E-02 5024 0.492E-01 0.285E-01 DAV: 3 -0.677010730768E+03 0.63899E-03 -0.12770E-03 3808 0.895E-02 72 F= -.68904710E+03 E0= -.68904710E+03 d E =-.148802E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676981775330E+03 0.29594E-01 -0.15981E+01 4224 0.720E+00 0.140E+00 DAV: 2 -0.677012250659E+03 -0.30475E-01 -0.36670E-01 5024 0.109E+00 0.640E-01 DAV: 3 -0.677009628565E+03 0.26221E-02 -0.78022E-03 5536 0.201E-01 0.364E-01 DAV: 4 -0.677008971564E+03 0.65700E-03 -0.61758E-03 5184 0.161E-01 73 F= -.68905646E+03 E0= -.68905646E+03 d E =-.242462E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677010397277E+03 -0.76871E-03 -0.15545E+00 4288 0.225E+00 0.402E-01 DAV: 2 -0.677013395982E+03 -0.29987E-02 -0.35158E-02 4992 0.335E-01 0.192E-01 DAV: 3 -0.677013124451E+03 0.27153E-03 -0.61272E-04 3328 0.559E-02 74 F= -.68905716E+03 E0= -.68905716E+03 d E =-.249390E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677011334349E+03 0.20616E-02 -0.37726E+00 4288 0.358E+00 0.709E-01 DAV: 2 -0.677018897400E+03 -0.75631E-02 -0.87126E-02 5024 0.536E-01 0.371E-01 DAV: 3 -0.677018188989E+03 0.70841E-03 -0.16442E-03 4096 0.101E-01 75 F= -.68906941E+03 E0= -.68906941E+03 d E =-.122505E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676991535594E+03 0.27362E-01 -0.11788E+01 4224 0.632E+00 0.132E+00 DAV: 2 -0.677013588898E+03 -0.22053E-01 -0.25917E-01 5120 0.927E-01 0.686E-01 DAV: 3 -0.677011768272E+03 0.18206E-02 -0.55443E-03 5536 0.173E-01 0.395E-01 DAV: 4 -0.677011523730E+03 0.24454E-03 -0.43580E-03 5152 0.138E-01 76 F= -.68907562E+03 E0= -.68907562E+03 d E =-.184673E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677013793449E+03 -0.20252E-02 -0.13773E+00 4384 0.216E+00 0.420E-01 DAV: 2 -0.677016335506E+03 -0.25421E-02 -0.29860E-02 5056 0.316E-01 0.226E-01 DAV: 3 -0.677016083186E+03 0.25232E-03 -0.58311E-04 3616 0.569E-02 77 F= -.68907577E+03 E0= -.68907577E+03 d E =-.186092E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677014936386E+03 0.13991E-02 -0.52784E+00 4224 0.419E+00 0.675E-01 DAV: 2 -0.677024876662E+03 -0.99403E-02 -0.11672E-01 5024 0.622E-01 0.352E-01 DAV: 3 -0.677024035889E+03 0.84077E-03 -0.23380E-03 4704 0.115E-01 78 F= -.68909070E+03 E0= -.68909070E+03 d E =-.149365E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677000215187E+03 0.24661E-01 -0.13013E+01 4224 0.658E+00 0.109E+00 DAV: 2 -0.677023071727E+03 -0.22857E-01 -0.27466E-01 5056 0.957E-01 0.571E-01 DAV: 3 -0.677021199972E+03 0.18718E-02 -0.60518E-03 5504 0.179E-01 0.331E-01 DAV: 4 -0.677020733357E+03 0.46662E-03 -0.35613E-03 4992 0.123E-01 79 F= -.68909856E+03 E0= -.68909856E+03 d E =-.227915E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677022053007E+03 -0.85303E-03 -0.64955E-01 4416 0.148E+00 0.217E-01 DAV: 2 -0.677023237005E+03 -0.11840E-02 -0.13901E-02 5024 0.215E-01 0.122E-01 DAV: 3 -0.677023120912E+03 0.11609E-03 -0.23132E-04 2688 0.374E-02 80 F= -.68909845E+03 E0= -.68909845E+03 d E =-.226806E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677021318946E+03 0.19181E-02 -0.38298E+00 4224 0.359E+00 0.553E-01 DAV: 2 -0.677028437989E+03 -0.71190E-02 -0.83130E-02 4992 0.524E-01 0.307E-01 DAV: 3 -0.677027848991E+03 0.58900E-03 -0.14144E-03 3968 0.892E-02 81 F= -.68911111E+03 E0= -.68911111E+03 d E =-.126648E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676965932513E+03 0.62505E-01 -0.33937E+01 4224 0.107E+01 0.169E+00 DAV: 2 -0.677025944323E+03 -0.60012E-01 -0.71378E-01 4992 0.154E+00 0.939E-01 DAV: 3 -0.677021217716E+03 0.47266E-02 -0.13763E-02 5568 0.264E-01 0.564E-01 DAV: 4 -0.677019773879E+03 0.14438E-02 -0.10157E-02 5152 0.209E-01 0.125E-01 DAV: 5 -0.677019830201E+03 -0.56323E-04 -0.16717E-03 4352 0.864E-02 82 F= -.68912713E+03 E0= -.68912713E+03 d E =-.286846E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677009589690E+03 0.10184E-01 -0.64620E+00 4224 0.466E+00 0.715E-01 DAV: 2 -0.677021074458E+03 -0.11485E-01 -0.13722E-01 4992 0.668E-01 0.359E-01 DAV: 3 -0.677020141719E+03 0.93274E-03 -0.28302E-03 5568 0.122E-01 83 F= -.68914103E+03 E0= -.68914103E+03 d E =-.139015E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676938303066E+03 0.82771E-01 -0.40846E+01 4224 0.117E+01 0.181E+00 DAV: 2 -0.677006798966E+03 -0.68496E-01 -0.84538E-01 4992 0.166E+00 0.932E-01 DAV: 3 -0.677000467135E+03 0.63318E-02 -0.17763E-02 5568 0.307E-01 0.530E-01 DAV: 4 -0.676998884570E+03 0.15826E-02 -0.10636E-02 5184 0.219E-01 0.149E-01 DAV: 5 -0.676998913712E+03 -0.29142E-04 -0.18130E-03 4704 0.989E-02 84 F= -.68915408E+03 E0= -.68915408E+03 d E =-.269482E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676989613905E+03 0.92707E-02 -0.85451E+00 4224 0.537E+00 0.820E-01 DAV: 2 -0.677004930774E+03 -0.15317E-01 -0.18156E-01 4960 0.769E-01 0.448E-01 DAV: 3 -0.677003724583E+03 0.12062E-02 -0.34903E-03 5568 0.137E-01 0.260E-01 DAV: 4 -0.677003431352E+03 0.29323E-03 -0.27748E-03 4768 0.110E-01 85 F= -.68917024E+03 E0= 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-.68918610E+03 d E =-.320243E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676993756867E+03 0.87440E-05 -0.38175E+00 4224 0.364E+00 0.699E-01 DAV: 2 -0.677000224559E+03 -0.64677E-02 -0.82402E-02 5152 0.527E-01 0.329E-01 DAV: 3 -0.676999580685E+03 0.64387E-03 -0.18841E-03 4416 0.101E-01 89 F= -.68919723E+03 E0= -.68919723E+03 d E =-.111303E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.676995011905E+03 0.52127E-02 -0.19020E+00 4288 0.257E+00 0.504E-01 DAV: 2 -0.676998085473E+03 -0.30736E-02 -0.39970E-02 5248 0.369E-01 0.245E-01 DAV: 3 -0.676997766078E+03 0.31940E-03 -0.93834E-04 3520 0.719E-02 90 F= -.68919874E+03 E0= -.68919874E+03 d E =-.126389E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677000149114E+03 -0.20636E-02 -0.27752E+00 4288 0.314E+00 0.539E-01 DAV: 2 -0.677004256295E+03 -0.41072E-02 -0.57083E-02 5024 0.441E-01 0.306E-01 DAV: 3 -0.677003707136E+03 0.54916E-03 -0.13840E-03 3744 0.903E-02 91 F= -.68920801E+03 E0= -.68920801E+03 d E =-.926351E-02 N E dE d eps ncg rms rms(c) DAV: 1 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DAV: 2 -0.677106013647E+03 -0.18561E-01 -0.21100E-01 5216 0.851E-01 0.539E-01 DAV: 3 -0.677104531489E+03 0.14822E-02 -0.49168E-03 5376 0.166E-01 0.307E-01 DAV: 4 -0.677104272181E+03 0.25931E-03 -0.25377E-03 4640 0.115E-01 117 F= -.68950298E+03 E0= -.68950298E+03 d E =-.276926E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677100658201E+03 0.38733E-02 -0.17394E+00 4480 0.252E+00 0.465E-01 DAV: 2 -0.677103920118E+03 -0.32619E-02 -0.37509E-02 5216 0.359E-01 0.232E-01 DAV: 3 -0.677103653196E+03 0.26692E-03 -0.83133E-04 3456 0.738E-02 118 F= -.68950690E+03 E0= -.68950690E+03 d E =-.316128E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677132899484E+03 -0.28979E-01 -0.19177E+00 4224 0.271E+00 0.867E-01 DAV: 2 -0.677134775893E+03 -0.18764E-02 -0.45415E-02 5376 0.409E-01 0.312E-01 DAV: 3 -0.677134281154E+03 0.49474E-03 -0.21034E-03 3904 0.970E-02 119 F= -.68952887E+03 E0= -.68952887E+03 d E =-.219745E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677158731255E+03 -0.23955E-01 -0.58177E+00 4224 0.471E+00 0.151E+00 DAV: 2 -0.677164290512E+03 -0.55593E-02 -0.13445E-01 5376 0.705E-01 0.567E-01 DAV: 3 -0.677162801731E+03 0.14888E-02 -0.70956E-03 5248 0.172E-01 0.298E-01 DAV: 4 -0.677162494257E+03 0.30747E-03 -0.23009E-03 4192 0.108E-01 120 F= -.68954187E+03 E0= -.68954187E+03 d E =-.349702E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677184567956E+03 -0.21766E-01 -0.88553E-01 4608 0.182E+00 0.514E-01 DAV: 2 -0.677184860614E+03 -0.29266E-03 -0.22191E-02 5376 0.285E-01 0.170E-01 DAV: 3 -0.677184589804E+03 0.27081E-03 -0.99672E-04 3264 0.716E-02 121 F= -.68955457E+03 E0= -.68955457E+03 d E =-.127061E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677225263455E+03 -0.40403E-01 -0.79056E+00 4224 0.544E+00 0.149E+00 DAV: 2 -0.677227273764E+03 -0.20103E-02 -0.18837E-01 5376 0.832E-01 0.520E-01 DAV: 3 -0.677224795891E+03 0.24779E-02 -0.10303E-02 5248 0.212E-01 0.259E-01 DAV: 4 -0.677224333805E+03 0.46209E-03 -0.29603E-03 4864 0.115E-01 122 F= -.68956600E+03 E0= -.68956600E+03 d E =-.241358E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677218741704E+03 0.60542E-02 -0.41501E-01 4576 0.125E+00 0.338E-01 DAV: 2 -0.677218824312E+03 -0.82608E-04 -0.10105E-02 5376 0.191E-01 0.116E-01 DAV: 3 -0.677218687267E+03 0.13704E-03 -0.48083E-04 2944 0.468E-02 123 F= -.68956684E+03 E0= -.68956684E+03 d E =-.249788E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677230728347E+03 -0.11904E-01 -0.53428E-01 4480 0.138E+00 0.414E-01 DAV: 2 -0.677231585441E+03 -0.85709E-03 -0.13823E-02 5376 0.219E-01 0.272E-01 DAV: 3 -0.677231401601E+03 0.18384E-03 -0.56117E-04 3264 0.565E-02 124 F= -.68957805E+03 E0= -.68957805E+03 d E =-.112038E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677242693749E+03 -0.11108E-01 -0.37688E+00 4224 0.367E+00 0.114E+00 DAV: 2 -0.677248374962E+03 -0.56812E-02 -0.94011E-02 5376 0.572E-01 0.743E-01 DAV: 3 -0.677247128760E+03 0.12462E-02 -0.45440E-03 5376 0.151E-01 0.343E-01 DAV: 4 -0.677246962535E+03 0.16622E-03 -0.14479E-03 3776 0.792E-02 125 F= -.68958949E+03 E0= -.68958949E+03 d E =-.226405E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677257434914E+03 -0.10306E-01 -0.50905E-01 4544 0.133E+00 0.452E-01 DAV: 2 -0.677258149201E+03 -0.71429E-03 -0.11846E-02 5312 0.195E-01 0.127E-01 DAV: 3 -0.677257993279E+03 0.15592E-03 -0.38043E-04 3168 0.448E-02 126 F= -.68959828E+03 E0= -.68959828E+03 d E =-.879250E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677274806320E+03 -0.16657E-01 -0.45424E+00 4224 0.397E+00 0.131E+00 DAV: 2 -0.677280714401E+03 -0.59081E-02 -0.10253E-01 5344 0.575E-01 0.381E-01 DAV: 3 -0.677279221569E+03 0.14928E-02 -0.40636E-03 5248 0.136E-01 0.188E-01 DAV: 4 -0.677278837234E+03 0.38434E-03 -0.13506E-03 3424 0.902E-02 127 F= -.68961232E+03 E0= -.68961232E+03 d E =-.228376E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677280813304E+03 -0.15917E-02 -0.22173E-01 4608 0.874E-01 0.320E-01 DAV: 2 -0.677281060628E+03 -0.24732E-03 -0.50208E-03 5184 0.130E-01 128 F= -.68961303E+03 E0= -.68961303E+03 d E =-.235436E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677298059429E+03 -0.17246E-01 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-0.94843E-02 -0.11705E-01 5280 0.619E-01 0.417E-01 DAV: 3 -0.677328027703E+03 0.10300E-02 -0.32183E-03 5184 0.125E-01 0.224E-01 DAV: 4 -0.677327773428E+03 0.25427E-03 -0.16257E-03 4160 0.937E-02 132 F= -.68964494E+03 E0= -.68964494E+03 d E =-.146798E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677327452218E+03 0.57548E-03 -0.22037E-01 4544 0.874E-01 0.203E-01 DAV: 2 -0.677327866982E+03 -0.41476E-03 -0.50824E-03 4800 0.129E-01 133 F= -.68964520E+03 E0= -.68964520E+03 d E =-.149431E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677331715167E+03 -0.42629E-02 -0.24333E-01 4544 0.905E-01 0.185E-01 DAV: 2 -0.677332129118E+03 -0.41395E-03 -0.56029E-03 5088 0.136E-01 134 F= -.68965012E+03 E0= -.68965012E+03 d E =-.491489E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677337864055E+03 -0.61489E-02 -0.21667E+00 4224 0.269E+00 0.540E-01 DAV: 2 -0.677341122929E+03 -0.32589E-02 -0.45983E-02 5248 0.393E-01 0.280E-01 DAV: 3 -0.677340702331E+03 0.42060E-03 -0.13818E-03 3776 0.819E-02 135 F= -.68966061E+03 E0= -.68966061E+03 d E =-.154052E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677326612546E+03 0.14510E-01 -0.86284E+00 4224 0.538E+00 0.105E+00 DAV: 2 -0.677339627749E+03 -0.13015E-01 -0.18370E-01 5216 0.788E-01 0.527E-01 DAV: 3 -0.677338311205E+03 0.13165E-02 -0.62535E-03 5248 0.164E-01 0.285E-01 DAV: 4 -0.677337937913E+03 0.37329E-03 -0.25903E-03 4672 0.111E-01 136 F= -.68966149E+03 E0= -.68966149E+03 d E =-.162918E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677339632048E+03 -0.13208E-02 -0.21110E+00 4224 0.267E+00 0.479E-01 DAV: 2 -0.677343057354E+03 -0.34253E-02 -0.45823E-02 5216 0.389E-01 0.255E-01 DAV: 3 -0.677342676250E+03 0.38110E-03 -0.12284E-03 3488 0.772E-02 137 F= -.68966447E+03 E0= -.68966447E+03 d E =-.192628E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677345118824E+03 -0.20615E-02 -0.43959E-01 4224 0.120E+00 0.222E-01 DAV: 2 -0.677346021333E+03 -0.90251E-03 -0.11179E-02 5280 0.190E-01 0.121E-01 DAV: 3 -0.677345932760E+03 0.88573E-04 -0.24653E-04 2752 0.372E-02 138 F= -.68966941E+03 E0= -.68966941E+03 d E =-.493979E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677341029300E+03 0.49920E-02 -0.38166E+00 4224 0.353E+00 0.719E-01 DAV: 2 -0.677348002825E+03 -0.69735E-02 -0.88025E-02 5312 0.532E-01 0.402E-01 DAV: 3 -0.677347353030E+03 0.64979E-03 -0.23920E-03 4608 0.111E-01 139 F= -.68967583E+03 E0= -.68967583E+03 d E =-.113651E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677350685970E+03 -0.26831E-02 -0.45314E-01 4544 0.124E+00 0.234E-01 DAV: 2 -0.677351373274E+03 -0.68730E-03 -0.91847E-03 5280 0.177E-01 140 F= -.68968111E+03 E0= -.68968111E+03 d E =-.527777E-02 N E dE d eps ncg rms rms(c) DAV: 1 -0.677352297112E+03 -0.16111E-02 -0.41568E+00 4224 0.375E+00 0.651E-01 DAV: 2 -0.677359318488E+03 -0.70214E-02 -0.87490E-02 5184 0.534E-01 0.320E-01 DAV: 3 -0.677358667909E+03 0.65058E-03 -0.17583E-03 3840 0.948E-02 141 F= -.68969214E+03 E0= -.68969214E+03 d E =-.163094E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677324864253E+03 0.34454E-01 -0.16514E+01 4224 0.747E+00 0.127E+00 DAV: 2 -0.677352787597E+03 -0.27923E-01 -0.34860E-01 5184 0.107E+00 0.590E-01 DAV: 3 -0.677350770360E+03 0.20172E-02 -0.77075E-03 5568 0.186E-01 0.353E-01 DAV: 4 -0.677350278752E+03 0.49161E-03 -0.57068E-03 5184 0.163E-01 142 F= -.68969107E+03 E0= -.68969107E+03 d E =-.152438E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677349560113E+03 0.12102E-02 -0.59966E+00 4224 0.451E+00 0.709E-01 DAV: 2 -0.677360161506E+03 -0.10601E-01 -0.12857E-01 5152 0.645E-01 0.345E-01 DAV: 3 -0.677359231189E+03 0.93032E-03 -0.24680E-03 4896 0.107E-01 143 F= -.68969565E+03 E0= -.68969565E+03 d E =-.198214E-01 N E dE d eps ncg rms rms(c) DAV: 1 -0.677365138436E+03 -0.49769E-02 -0.97623E-01 4224 0.185E+00 0.422E-01 DAV: 2 -0.677367371248E+03 -0.22328E-02 -0.26382E-02 5344 0.296E-01 0.215E-01 DAV: 3 -0.677367139280E+03 0.23197E-03 -0.58612E-04 3264 0.601E-02 144 F= -.68970077E+03 E0= -.68970077E+03 d E =-.511813E-02