Stage_1/OSZICAR.out output for 776: heter_biocl_ws2
Status:
finished
N E dE d eps ncg rms rms(c)
DAV: 1 0.101243002015E+05 0.10124E+05 -0.44728E+05 6544 0.146E+03
DAV: 2 0.592747160110E+03 -0.95316E+04 -0.92686E+04 6864 0.395E+02
DAV: 3 -0.627268360547E+03 -0.12200E+04 -0.11998E+04 6608 0.160E+02
DAV: 4 -0.696561739877E+03 -0.69293E+02 -0.68761E+02 7488 0.408E+01
DAV: 5 -0.698467079831E+03 -0.19053E+01 -0.18982E+01 7632 0.657E+00 0.113E+02
RMM: 6 -0.635079687241E+03 0.63387E+02 -0.23319E+02 6580 0.176E+01
1 F= -.66401827E+03 E0= -.66401827E+03 d E =-.664018E+03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629118977366E+03 0.69348E+02 -0.31844E+02 6096 0.295E+01 0.177E+01
RMM: 2 -0.631060503581E+03 -0.19415E+01 -0.25876E+01 6419 0.820E+00 0.119E+01
RMM: 3 -0.631426121798E+03 -0.36562E+00 -0.74003E+00 7983 0.440E+00 0.386E+00
RMM: 4 -0.631429489723E+03 -0.33679E-02 -0.11103E+00 7667 0.149E+00 0.145E+00
RMM: 5 -0.631432105672E+03 -0.26159E-02 -0.22572E-01 7834 0.620E-01 0.748E-01
RMM: 6 -0.631437765645E+03 -0.56600E-02 -0.46400E-02 8201 0.278E-01
2 F= -.66037730E+03 E0= -.66037415E+03 d E =0.364098E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.631574291421E+03 -0.14219E+00 -0.53553E+01 6336 0.106E+01 0.155E+00
RMM: 2 -0.631714102352E+03 -0.13981E+00 -0.15996E+00 6650 0.231E+00 0.569E-01
RMM: 3 -0.631755678777E+03 -0.41576E-01 -0.44055E-01 7885 0.112E+00 0.532E-01
RMM: 4 -0.631758759244E+03 -0.30805E-02 -0.50628E-02 7536 0.342E-01 0.423E-01
RMM: 5 -0.631759748883E+03 -0.98964E-03 -0.19426E-02 6168 0.189E-01 0.117E-01
RMM: 6 -0.631761327435E+03 -0.15786E-02 -0.51761E-03 7794 0.933E-02
3 F= -.66070064E+03 E0= -.66069750E+03 d E =0.331763E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.631823902841E+03 -0.64154E-01 -0.10244E+01 6320 0.465E+00 0.688E-01
RMM: 2 -0.631850581621E+03 -0.26679E-01 -0.31542E-01 6676 0.100E+00 0.236E-01
RMM: 3 -0.631858676284E+03 -0.80947E-02 -0.83884E-02 7821 0.482E-01 0.213E-01
RMM: 4 -0.631859252369E+03 -0.57609E-03 -0.91248E-03 7228 0.147E-01 0.168E-01
RMM: 5 -0.631859654676E+03 -0.40231E-03 -0.37153E-03 6213 0.800E-02 0.485E-02
RMM: 6 -0.631860014293E+03 -0.35962E-03 -0.84272E-04 7941 0.383E-02
4 F= -.66079915E+03 E0= -.66079598E+03 d E =0.321913E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.631899223898E+03 -0.39569E-01 -0.10770E+01 5888 0.476E+00 0.673E-01
RMM: 2 -0.631926752425E+03 -0.27529E-01 -0.32201E-01 6658 0.102E+00 0.240E-01
RMM: 3 -0.631934602201E+03 -0.78498E-02 -0.85535E-02 7810 0.490E-01 0.220E-01
RMM: 4 -0.631934979300E+03 -0.37710E-03 -0.96089E-03 7197 0.150E-01 0.176E-01
RMM: 5 -0.631934751629E+03 0.22767E-03 -0.41207E-03 6198 0.830E-02 0.516E-02
RMM: 6 -0.631934860725E+03 -0.10910E-03 -0.84885E-04 7872 0.395E-02
5 F= -.66087375E+03 E0= -.66087044E+03 d E =0.314452E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.631953658948E+03 -0.18907E-01 -0.26954E+00 6128 0.239E+00 0.349E-01
RMM: 2 -0.631960567535E+03 -0.69086E-02 -0.81877E-02 6651 0.513E-01 0.125E-01
RMM: 3 -0.631962588410E+03 -0.20209E-02 -0.22089E-02 7796 0.248E-01 0.112E-01
RMM: 4 -0.631962664243E+03 -0.75833E-04 -0.23864E-03 7062 0.752E-02 0.885E-02
RMM: 5 -0.631962595857E+03 0.68386E-04 -0.10012E-03 6237 0.415E-02 0.266E-02
RMM: 6 -0.631962640742E+03 -0.44885E-04 -0.24320E-04 7541 0.204E-02
6 F= -.66090138E+03 E0= -.66089793E+03 d E =0.311689E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.631971945549E+03 -0.93497E-02 -0.67356E-01 6208 0.119E+00 0.175E-01
RMM: 2 -0.631973681029E+03 -0.17355E-02 -0.20540E-02 6656 0.257E-01 0.634E-02
RMM: 3 -0.631974198883E+03 -0.51785E-03 -0.55704E-03 7749 0.124E-01 0.556E-02
RMM: 4 -0.631974221736E+03 -0.22853E-04 -0.59531E-04 6982 0.378E-02 0.439E-02
RMM: 5 -0.631974219762E+03 0.19743E-05 -0.24404E-04 6186 0.209E-02 0.133E-02
RMM: 6 -0.631974241982E+03 -0.22220E-04 -0.62702E-05 7247 0.103E-02
7 F= -.66091291E+03 E0= -.66090938E+03 d E =0.310536E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.631978870921E+03 -0.46512E-02 -0.16841E-01 6224 0.596E-01 0.875E-02
RMM: 2 -0.631979311940E+03 -0.44102E-03 -0.51325E-03 6655 0.129E-01 0.318E-02
RMM: 3 -0.631979447694E+03 -0.13575E-03 -0.13988E-03 7730 0.624E-02 0.279E-02
RMM: 4 -0.631979456362E+03 -0.86675E-05 -0.15055E-04 6945 0.190E-02 0.221E-02
RMM: 5 -0.631979465103E+03 -0.87410E-05 -0.60592E-05 6126 0.105E-02 0.679E-03
RMM: 6 -0.631979476938E+03 -0.11835E-04 -0.16463E-05 6417 0.525E-03
8 F= -.66091810E+03 E0= -.66091454E+03 d E =0.310017E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.632084417929E+03 -0.10495E+00 -0.30082E+01 5664 0.885E+00 0.129E+00
RMM: 2 -0.632193402717E+03 -0.10898E+00 -0.12184E+00 6620 0.186E+00 0.402E-01
RMM: 3 -0.632214380327E+03 -0.20978E-01 -0.23755E-01 7533 0.831E-01 0.416E-01
RMM: 4 -0.632216248248E+03 -0.18679E-02 -0.40287E-02 7337 0.296E-01 0.345E-01
RMM: 5 -0.632214614981E+03 0.16333E-02 -0.10580E-02 6206 0.147E-01 0.910E-02
RMM: 6 -0.632214935259E+03 -0.32028E-03 -0.39697E-03 7250 0.820E-02
9 F= -.66115283E+03 E0= -.66114927E+03 d E =-.234729E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.631425332558E+03 0.78928E+00 -0.23211E+02 5616 0.246E+01 0.366E+00
RMM: 2 -0.632307634636E+03 -0.88230E+00 -0.98891E+00 6629 0.529E+00 0.116E+00
RMM: 3 -0.632477524625E+03 -0.16989E+00 -0.19291E+00 7520 0.237E+00 0.118E+00
RMM: 4 -0.632493308595E+03 -0.15784E-01 -0.33073E-01 7396 0.858E-01 0.975E-01
RMM: 5 -0.632480390116E+03 0.12918E-01 -0.82880E-02 6229 0.420E-01 0.287E-01
RMM: 6 -0.632482859290E+03 -0.24692E-02 -0.33813E-02 7102 0.242E-01
10 F= -.66141860E+03 E0= -.66141505E+03 d E =-.500499E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.632900454838E+03 -0.42006E+00 -0.30386E+01 6288 0.631E+00 0.153E+00
RMM: 2 -0.632962607278E+03 -0.62152E-01 -0.77859E-01 6673 0.152E+00 0.382E-01
RMM: 3 -0.632992058022E+03 -0.29451E-01 -0.31358E-01 8022 0.788E-01 0.678E-01
RMM: 4 -0.632991878816E+03 0.17921E-03 -0.16239E-02 6744 0.199E-01 0.482E-01
RMM: 5 -0.632990495625E+03 0.13832E-02 -0.83330E-03 6233 0.110E-01 0.212E-01
RMM: 6 -0.632991451740E+03 -0.95612E-03 -0.95019E-03 6415 0.858E-02
11 F= -.66192903E+03 E0= -.66192478E+03 d E =-.510431E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.633173383388E+03 -0.18289E+00 -0.27453E+02 5968 0.194E+01 0.493E+00
RMM: 2 -0.633811625842E+03 -0.63824E+00 -0.79251E+00 6646 0.505E+00 0.127E+00
RMM: 3 -0.634134390875E+03 -0.32277E+00 -0.35002E+00 8074 0.264E+00 0.211E+00
RMM: 4 -0.634135461811E+03 -0.10709E-02 -0.18045E-01 6558 0.654E-01 0.145E+00
RMM: 5 -0.634124459749E+03 0.11002E-01 -0.95440E-02 6363 0.384E-01 0.612E-01
RMM: 6 -0.634129275020E+03 -0.48153E-02 -0.63076E-02 6432 0.237E-01
12 F= -.66307230E+03 E0= -.66307095E+03 d E =-.165369E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630763891442E+03 0.33606E+01 -0.11444E+03 6288 0.419E+01 0.114E+01
RMM: 2 -0.633487338188E+03 -0.27234E+01 -0.33929E+01 6726 0.101E+01 0.230E+00
RMM: 3 -0.634594297381E+03 -0.11070E+01 -0.11900E+01 7964 0.500E+00 0.428E+00
RMM: 4 -0.634591117082E+03 0.31803E-02 -0.79677E-01 6779 0.143E+00 0.308E+00
RMM: 5 -0.634521528454E+03 0.69589E-01 -0.50925E-01 6036 0.805E-01 0.102E+00
RMM: 6 -0.634539594313E+03 -0.18066E-01 -0.23763E-01 7280 0.478E-01
13 F= -.66349315E+03 E0= -.66349315E+03 d E =-.207455E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.634341416171E+03 0.18011E+00 -0.94207E+01 6096 0.110E+01 0.198E+00
RMM: 2 -0.634573281358E+03 -0.23187E+00 -0.26743E+00 6737 0.288E+00 0.772E-01
RMM: 3 -0.634679904564E+03 -0.10662E+00 -0.11873E+00 8132 0.152E+00 0.996E-01
RMM: 4 -0.634678833174E+03 0.10714E-02 -0.60044E-02 6503 0.365E-01 0.705E-01
RMM: 5 -0.634671962635E+03 0.68705E-02 -0.43896E-02 6278 0.230E-01 0.263E-01
RMM: 6 -0.634673105763E+03 -0.11431E-02 -0.20718E-02 6878 0.143E-01
14 F= -.66362355E+03 E0= -.66362355E+03 d E =-.220495E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.634888930606E+03 -0.21697E+00 -0.58079E+01 5600 0.905E+00 0.257E+00
RMM: 2 -0.635055624157E+03 -0.16669E+00 -0.19139E+00 6767 0.213E+00 0.436E-01
RMM: 3 -0.635110896098E+03 -0.55272E-01 -0.59914E-01 7971 0.105E+00 0.116E+00
RMM: 4 -0.635107421509E+03 0.34746E-02 -0.30173E-02 6667 0.270E-01 0.824E-01
RMM: 5 -0.635101709912E+03 0.57116E-02 -0.14409E-02 6475 0.144E-01 0.468E-01
RMM: 6 -0.635103009221E+03 -0.12993E-02 -0.40808E-02 6534 0.145E-01
15 F= -.66405493E+03 E0= -.66405493E+03 d E =-.431382E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.633695574792E+03 0.14061E+01 -0.52504E+02 5648 0.276E+01 0.993E+00
RMM: 2 -0.635387276778E+03 -0.16917E+01 -0.20158E+01 6794 0.669E+00 0.155E+00
RMM: 3 -0.635956864585E+03 -0.56959E+00 -0.61036E+00 7999 0.337E+00 0.379E+00
RMM: 4 -0.635920183857E+03 0.36681E-01 -0.30224E-01 6618 0.875E-01 0.277E+00
RMM: 5 -0.635867479473E+03 0.52704E-01 -0.15594E-01 6481 0.477E-01 0.166E+00
RMM: 6 -0.635867707117E+03 -0.22764E-03 -0.27168E-01 6467 0.407E-01
16 F= -.66482731E+03 E0= -.66482731E+03 d E =-.120375E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.623804373609E+03 0.12063E+02 -0.20885E+03 5776 0.573E+01 0.334E+01
RMM: 2 -0.633102315477E+03 -0.92979E+01 -0.10891E+02 6927 0.141E+01 0.785E+00
RMM: 3 -0.635135343662E+03 -0.20330E+01 -0.22880E+01 7900 0.667E+00 0.947E+00
RMM: 4 -0.635003940913E+03 0.13140E+00 -0.17370E+00 6821 0.197E+00 0.768E+00
RMM: 5 -0.634820838416E+03 0.18310E+00 -0.84908E-01 6611 0.110E+00 0.493E+00
RMM: 6 -0.634798381616E+03 0.22457E-01 -0.49204E-01 7422 0.665E-01
17 F= -.66378462E+03 E0= -.66378462E+03 d E =-.161065E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630828915095E+03 0.39919E+01 -0.10665E+03 5680 0.395E+01 0.132E+01
RMM: 2 -0.635021974845E+03 -0.41931E+01 -0.48858E+01 6919 0.974E+00 0.452E+00
RMM: 3 -0.636109259789E+03 -0.10873E+01 -0.11943E+01 7926 0.473E+00 0.557E+00
RMM: 4 -0.636005547212E+03 0.10371E+00 -0.85360E-01 6612 0.131E+00 0.446E+00
RMM: 5 -0.635924269528E+03 0.81278E-01 -0.44048E-01 6800 0.756E-01 0.275E+00
RMM: 6 -0.635925355881E+03 -0.10864E-02 -0.22739E-01 7462 0.445E-01
18 F= -.66489125E+03 E0= -.66489125E+03 d E =-.126770E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635878167972E+03 0.46102E-01 -0.14624E+01 5856 0.459E+00 0.156E+00
RMM: 2 -0.635920908907E+03 -0.42741E-01 -0.56624E-01 6938 0.109E+00 0.402E-01
RMM: 3 -0.635934625482E+03 -0.13717E-01 -0.15385E-01 7841 0.515E-01 0.455E-01
RMM: 4 -0.635933271704E+03 0.13538E-02 -0.78738E-03 6654 0.143E-01 0.300E-01
RMM: 5 -0.635932657356E+03 0.61435E-03 -0.16398E-02 6283 0.114E-01 0.122E-01
RMM: 6 -0.635932709832E+03 -0.52475E-04 -0.24126E-03 7727 0.605E-02
19 F= -.66489666E+03 E0= -.66489666E+03 d E =-.127311E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635223082902E+03 0.70957E+00 -0.10949E+02 5824 0.193E+01 0.354E+00
RMM: 2 -0.635829416738E+03 -0.60633E+00 -0.70362E+00 6701 0.485E+00 0.941E-01
RMM: 3 -0.636017420035E+03 -0.18800E+00 -0.19290E+00 7920 0.215E+00 0.103E+00
RMM: 4 -0.636016272515E+03 0.11475E-02 -0.13423E-01 7107 0.611E-01 0.773E-01
RMM: 5 -0.636006755823E+03 0.95167E-02 -0.49985E-02 6521 0.331E-01 0.343E-01
RMM: 6 -0.636008441629E+03 -0.16858E-02 -0.31667E-02 6833 0.200E-01
20 F= -.66500357E+03 E0= -.66500357E+03 d E =-.106911E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635971825785E+03 0.34930E-01 -0.12349E+01 6304 0.646E+00 0.116E+00
RMM: 2 -0.636038745257E+03 -0.66919E-01 -0.74518E-01 6677 0.154E+00 0.303E-01
RMM: 3 -0.636056945878E+03 -0.18201E-01 -0.18407E-01 7987 0.668E-01 0.331E-01
RMM: 4 -0.636056977414E+03 -0.31536E-04 -0.14257E-02 7542 0.191E-01 0.264E-01
RMM: 5 -0.636055798854E+03 0.11786E-02 -0.34759E-03 6735 0.897E-02 0.158E-01
RMM: 6 -0.636055663001E+03 0.13585E-03 -0.46010E-03 6368 0.682E-02
21 F= -.66504033E+03 E0= -.66504033E+03 d E =-.143666E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635962600084E+03 0.93199E-01 -0.30712E+01 5808 0.860E+00 0.153E+00
RMM: 2 -0.636071820283E+03 -0.10922E+00 -0.12817E+00 6748 0.206E+00 0.416E-01
RMM: 3 -0.636107752119E+03 -0.35932E-01 -0.38058E-01 7990 0.958E-01 0.558E-01
RMM: 4 -0.636106444356E+03 0.13078E-02 -0.22705E-02 6915 0.259E-01 0.402E-01
RMM: 5 -0.636104275334E+03 0.21690E-02 -0.17693E-02 6245 0.161E-01 0.115E-01
RMM: 6 -0.636104993311E+03 -0.71798E-03 -0.63900E-03 7400 0.894E-02
22 F= -.66511701E+03 E0= -.66511701E+03 d E =-.766795E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636078468880E+03 0.25806E-01 -0.45704E+00 6112 0.331E+00 0.634E-01
RMM: 2 -0.636094281240E+03 -0.15812E-01 -0.20490E-01 6813 0.784E-01 0.176E-01
RMM: 3 -0.636099656898E+03 -0.53757E-02 -0.56601E-02 7906 0.359E-01 0.202E-01
RMM: 4 -0.636099381418E+03 0.27548E-03 -0.32575E-03 6648 0.990E-02 0.134E-01
RMM: 5 -0.636099277417E+03 0.10400E-03 -0.26225E-03 6337 0.627E-02 0.423E-02
RMM: 6 -0.636099353509E+03 -0.76092E-04 -0.67689E-04 7635 0.328E-02
23 F= -.66512188E+03 E0= -.66512188E+03 d E =-.815512E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636033892104E+03 0.65385E-01 -0.22845E+01 5728 0.639E+00 0.206E+00
RMM: 2 -0.636117513999E+03 -0.83622E-01 -0.10023E+00 6784 0.158E+00 0.315E-01
RMM: 3 -0.636145436790E+03 -0.27923E-01 -0.29009E-01 7906 0.710E-01 0.839E-01
RMM: 4 -0.636144401671E+03 0.10351E-02 -0.15461E-02 7155 0.194E-01 0.638E-01
RMM: 5 -0.636141847397E+03 0.25543E-02 -0.35985E-03 6928 0.876E-02 0.489E-01
RMM: 6 -0.636140350408E+03 0.14970E-02 -0.27855E-02 6455 0.111E-01
24 F= -.66518439E+03 E0= -.66518439E+03 d E =-.625171E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636020700971E+03 0.12115E+00 -0.22288E+01 5744 0.634E+00 0.201E+00
RMM: 2 -0.636100006460E+03 -0.79305E-01 -0.10183E+00 6812 0.158E+00 0.317E-01
RMM: 3 -0.636129649530E+03 -0.29643E-01 -0.30700E-01 7920 0.713E-01 0.826E-01
RMM: 4 -0.636128584351E+03 0.10652E-02 -0.15675E-02 7106 0.196E-01 0.633E-01
RMM: 5 -0.636125346187E+03 0.32382E-02 -0.48913E-03 6580 0.937E-02 0.457E-01
RMM: 6 -0.636124925310E+03 0.42088E-03 -0.31627E-02 6467 0.121E-01
25 F= -.66519024E+03 E0= -.66519024E+03 d E =-.683610E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636041674141E+03 0.83672E-01 -0.18325E+01 6016 0.588E+00 0.198E+00
RMM: 2 -0.636112198446E+03 -0.70524E-01 -0.90137E-01 6750 0.148E+00 0.313E-01
RMM: 3 -0.636139411113E+03 -0.27213E-01 -0.27789E-01 7888 0.658E-01 0.831E-01
RMM: 4 -0.636138687724E+03 0.72339E-03 -0.13386E-02 7162 0.180E-01 0.645E-01
RMM: 5 -0.636135586851E+03 0.31009E-02 -0.43852E-03 6568 0.868E-02 0.467E-01
RMM: 6 -0.636135477515E+03 0.10934E-03 -0.30298E-02 6661 0.118E-01
26 F= -.66521644E+03 E0= -.66521644E+03 d E =-.262021E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636129023016E+03 0.65638E-02 -0.50266E-01 6224 0.981E-01 0.376E-01
RMM: 2 -0.636130119169E+03 -0.10962E-02 -0.37038E-02 7020 0.262E-01 0.104E-01
RMM: 3 -0.636130990536E+03 -0.87137E-03 -0.88916E-03 7695 0.111E-01 0.966E-02
RMM: 4 -0.636130969148E+03 0.21387E-04 -0.47656E-04 6324 0.352E-02 0.511E-02
RMM: 5 -0.636131060685E+03 -0.91536E-04 -0.35585E-04 6588 0.212E-02 0.213E-02
RMM: 6 -0.636131117675E+03 -0.56990E-04 -0.84048E-05 7234 0.113E-02
27 F= -.66521467E+03 E0= -.66521467E+03 d E =-.244269E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636132521405E+03 -0.14607E-02 -0.13682E-01 6256 0.510E-01 0.152E-01
RMM: 2 -0.636133107767E+03 -0.58636E-03 -0.61659E-03 6702 0.128E-01 0.293E-02
RMM: 3 -0.636133326237E+03 -0.21847E-03 -0.17723E-03 7943 0.570E-02 0.707E-02
RMM: 4 -0.636133330630E+03 -0.43932E-05 -0.10158E-04 7024 0.153E-02 0.558E-02
RMM: 5 -0.636133332081E+03 -0.14505E-05 -0.18012E-05 6174 0.674E-03 0.462E-02
RMM: 6 -0.636133410059E+03 -0.77979E-04 -0.23329E-04 6073 0.107E-02
28 F= -.66521561E+03 E0= -.66521561E+03 d E =-.253675E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636133997220E+03 -0.66514E-03 -0.20135E-02 6320 0.196E-01 0.643E-02
RMM: 2 -0.636134082531E+03 -0.85311E-04 -0.11354E-03 6837 0.505E-02 0.126E-02
RMM: 3 -0.636134130273E+03 -0.47742E-04 -0.35291E-04 7800 0.224E-02 0.240E-02
RMM: 4 -0.636134132237E+03 -0.19633E-05 -0.15777E-05 6061 0.639E-03 0.170E-02
RMM: 5 -0.636134143865E+03 -0.11628E-04 -0.14792E-05 4885 0.402E-03 0.745E-03
RMM: 6 -0.636134160778E+03 -0.16913E-04 -0.14670E-05 5103 0.344E-03
29 F= -.66521584E+03 E0= -.66521584E+03 d E =-.255979E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636134538541E+03 -0.39468E-03 -0.95570E-03 5872 0.135E-01 0.450E-02
RMM: 2 -0.636134579280E+03 -0.40738E-04 -0.49580E-04 6745 0.348E-02 0.765E-03
RMM: 3 -0.636134599057E+03 -0.19778E-04 -0.15908E-04 7779 0.157E-02 0.177E-02
RMM: 4 -0.636134598699E+03 0.35804E-06 -0.75953E-06 5120 0.437E-03
30 F= -.66521592E+03 E0= -.66521592E+03 d E =-.256796E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636134861251E+03 -0.26219E-03 -0.26826E+00 5760 0.286E+00 0.525E-01
RMM: 2 -0.636145619941E+03 -0.10759E-01 -0.12667E-01 6663 0.635E-01 0.191E-01
RMM: 3 -0.636148388685E+03 -0.27687E-02 -0.30288E-02 7897 0.290E-01 0.156E-01
RMM: 4 -0.636148400506E+03 -0.11821E-04 -0.33431E-03 7053 0.897E-02 0.121E-01
RMM: 5 -0.636148241656E+03 0.15885E-03 -0.14945E-03 6228 0.512E-02 0.317E-02
RMM: 6 -0.636148259741E+03 -0.18086E-04 -0.35668E-04 7813 0.259E-02
31 F= -.66522811E+03 E0= -.66522811E+03 d E =-.121915E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636143866827E+03 0.43748E-02 -0.15240E+00 5760 0.216E+00 0.409E-01
RMM: 2 -0.636149994477E+03 -0.61277E-02 -0.73011E-02 6667 0.479E-01 0.148E-01
RMM: 3 -0.636151624039E+03 -0.16296E-02 -0.17728E-02 7873 0.219E-01 0.120E-01
RMM: 4 -0.636151611749E+03 0.12291E-04 -0.18901E-03 6977 0.681E-02 0.924E-02
RMM: 5 -0.636151515285E+03 0.96464E-04 -0.87445E-04 6266 0.391E-02 0.263E-02
RMM: 6 -0.636151529216E+03 -0.13931E-04 -0.22623E-04 7743 0.201E-02
32 F= -.66523027E+03 E0= -.66523027E+03 d E =-.143527E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636145081502E+03 0.64338E-02 -0.30295E+00 5712 0.271E+00 0.446E-01
RMM: 2 -0.636155504736E+03 -0.10423E-01 -0.11756E-01 6655 0.551E-01 0.126E-01
RMM: 3 -0.636157554726E+03 -0.20500E-02 -0.23562E-02 7739 0.252E-01 0.130E-01
RMM: 4 -0.636157631388E+03 -0.76662E-04 -0.35524E-03 7209 0.871E-02 0.104E-01
RMM: 5 -0.636157448888E+03 0.18250E-03 -0.92221E-04 6308 0.425E-02 0.341E-02
RMM: 6 -0.636157473452E+03 -0.24565E-04 -0.41478E-04 7070 0.245E-02
33 F= -.66523633E+03 E0= -.66523633E+03 d E =-.606294E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636156691631E+03 0.75726E-03 -0.24379E-01 6272 0.771E-01 0.135E-01
RMM: 2 -0.636157541856E+03 -0.85023E-03 -0.97104E-03 6646 0.156E-01 0.396E-02
RMM: 3 -0.636157718080E+03 -0.17622E-03 -0.19445E-03 7634 0.708E-02 0.375E-02
RMM: 4 -0.636157721706E+03 -0.36260E-05 -0.27470E-04 7201 0.248E-02 0.292E-02
RMM: 5 -0.636157711357E+03 0.10349E-04 -0.74712E-05 5829 0.121E-02 0.107E-02
RMM: 6 -0.636157719380E+03 -0.80224E-05 -0.38610E-05 6374 0.763E-03
34 F= -.66523661E+03 E0= -.66523661E+03 d E =-.634117E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636149553897E+03 0.81575E-02 -0.83675E-01 5824 0.188E+00 0.307E-01
RMM: 2 -0.636155446072E+03 -0.58922E-02 -0.68997E-02 6609 0.402E-01 0.107E-01
RMM: 3 -0.636156581582E+03 -0.11355E-02 -0.11619E-02 7521 0.156E-01 0.906E-02
RMM: 4 -0.636156639839E+03 -0.58257E-04 -0.16073E-03 7514 0.564E-02 0.749E-02
RMM: 5 -0.636156586594E+03 0.53245E-04 -0.47252E-04 6285 0.304E-02 0.165E-02
RMM: 6 -0.636156599740E+03 -0.13147E-04 -0.13171E-04 7245 0.157E-02
35 F= -.66523875E+03 E0= -.66523875E+03 d E =-.213873E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636156405407E+03 0.18119E-03 -0.24964E-03 6352 0.104E-01 0.217E-02
RMM: 2 -0.636156426141E+03 -0.20734E-04 -0.23614E-04 6571 0.231E-02 0.972E-03
RMM: 3 -0.636156433951E+03 -0.78099E-05 -0.50301E-05 6970 0.937E-03 0.683E-03
RMM: 4 -0.636156435595E+03 -0.16442E-05 -0.54207E-06 4850 0.373E-03 0.534E-03
RMM: 5 -0.636156439173E+03 -0.35778E-05 -0.22195E-06 3727 0.218E-03 0.234E-03
RMM: 6 -0.636156441939E+03 -0.27663E-05 -0.70916E-07 3308 0.139E-03
36 F= -.66523877E+03 E0= -.66523877E+03 d E =-.215547E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636150774270E+03 0.56649E-02 -0.61560E-01 5760 0.128E+00 0.287E-01
RMM: 2 -0.636153048584E+03 -0.22743E-02 -0.26693E-02 6690 0.290E-01 0.950E-02
RMM: 3 -0.636153830926E+03 -0.78234E-03 -0.80389E-03 8015 0.138E-01 0.120E-01
RMM: 4 -0.636153822277E+03 0.86492E-05 -0.57107E-04 7098 0.388E-02 0.816E-02
RMM: 5 -0.636153763131E+03 0.59146E-04 -0.20094E-04 6182 0.199E-02 0.386E-02
RMM: 6 -0.636153782536E+03 -0.19406E-04 -0.22805E-04 5923 0.151E-02
37 F= -.66524097E+03 E0= -.66524097E+03 d E =-.220155E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636118531811E+03 0.35231E-01 -0.46926E+00 5664 0.354E+00 0.812E-01
RMM: 2 -0.636135823097E+03 -0.17291E-01 -0.20483E-01 6694 0.801E-01 0.267E-01
RMM: 3 -0.636141809781E+03 -0.59867E-02 -0.61701E-02 7997 0.382E-01 0.333E-01
RMM: 4 -0.636141749736E+03 0.60044E-04 -0.43182E-03 7065 0.107E-01 0.223E-01
RMM: 5 -0.636141308784E+03 0.44095E-03 -0.16319E-03 6277 0.559E-02 0.100E-01
RMM: 6 -0.636141436063E+03 -0.12728E-03 -0.15725E-03 6520 0.406E-02
38 F= -.66524206E+03 E0= -.66524206E+03 d E =-.329618E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636139506839E+03 0.18019E-02 -0.99879E-02 5984 0.570E-01 0.121E-01
RMM: 2 -0.636139947534E+03 -0.44070E-03 -0.60902E-03 6790 0.134E-01 0.411E-02
RMM: 3 -0.636140122464E+03 -0.17493E-03 -0.17938E-03 7966 0.597E-02 0.367E-02
RMM: 4 -0.636140116687E+03 0.57776E-05 -0.11096E-04 6999 0.178E-02 0.223E-02
RMM: 5 -0.636140110974E+03 0.57125E-05 -0.37372E-05 6494 0.897E-03 0.110E-02
RMM: 6 -0.636140115758E+03 -0.47836E-05 -0.20742E-05 6217 0.525E-03
39 F= -.66524254E+03 E0= -.66524254E+03 d E =-.471897E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636135709337E+03 0.44016E-02 -0.33594E-01 6000 0.104E+00 0.164E-01
RMM: 2 -0.636137247883E+03 -0.15385E-02 -0.18194E-02 6723 0.241E-01 0.482E-02
RMM: 3 -0.636137753033E+03 -0.50515E-03 -0.50813E-03 7981 0.108E-01 0.757E-02
RMM: 4 -0.636137754219E+03 -0.11855E-05 -0.35884E-04 7198 0.306E-02 0.523E-02
RMM: 5 -0.636137725739E+03 0.28480E-04 -0.84416E-05 6734 0.143E-02 0.338E-02
RMM: 6 -0.636137726114E+03 -0.37553E-06 -0.10017E-04 5671 0.101E-02
40 F= -.66524345E+03 E0= -.66524345E+03 d E =-.138514E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636124557982E+03 0.13168E-01 -0.13387E+00 5840 0.208E+00 0.327E-01
RMM: 2 -0.636130614594E+03 -0.60566E-02 -0.72631E-02 6722 0.480E-01 0.953E-02
RMM: 3 -0.636132645078E+03 -0.20305E-02 -0.20403E-02 7971 0.216E-01 0.150E-01
RMM: 4 -0.636132660282E+03 -0.15204E-04 -0.14255E-03 7198 0.611E-02 0.104E-01
RMM: 5 -0.636132548006E+03 0.11228E-03 -0.34755E-04 6784 0.288E-02 0.663E-02
RMM: 6 -0.636132547217E+03 0.78829E-06 -0.40209E-04 6246 0.201E-02
41 F= -.66524489E+03 E0= -.66524489E+03 d E =-.282442E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636088666312E+03 0.43882E-01 -0.53563E+00 5728 0.416E+00 0.654E-01
RMM: 2 -0.636112908144E+03 -0.24242E-01 -0.29049E-01 6726 0.962E-01 0.191E-01
RMM: 3 -0.636121051658E+03 -0.81435E-02 -0.81973E-02 7959 0.433E-01 0.302E-01
RMM: 4 -0.636121123496E+03 -0.71838E-04 -0.56692E-03 7237 0.122E-01 0.209E-01
RMM: 5 -0.636120672840E+03 0.45066E-03 -0.14070E-03 6832 0.578E-02 0.133E-01
RMM: 6 -0.636120659647E+03 0.13194E-04 -0.16079E-03 6287 0.401E-02
42 F= -.66524629E+03 E0= -.66524629E+03 d E =-.422346E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635962108338E+03 0.15856E+00 -0.21423E+01 5728 0.831E+00 0.131E+00
RMM: 2 -0.636059320110E+03 -0.97212E-01 -0.11656E+00 6719 0.194E+00 0.385E-01
RMM: 3 -0.636092282906E+03 -0.32963E-01 -0.33277E-01 7925 0.875E-01 0.605E-01
RMM: 4 -0.636092606625E+03 -0.32372E-03 -0.22953E-02 7219 0.250E-01 0.418E-01
RMM: 5 -0.636090808218E+03 0.17984E-02 -0.58274E-03 6853 0.119E-01 0.265E-01
RMM: 6 -0.636090737713E+03 0.70506E-04 -0.64416E-03 6214 0.803E-02
43 F= -.66524314E+03 E0= -.66524314E+03 d E =-.107569E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636082804116E+03 0.80041E-02 -0.91230E-01 5776 0.172E+00 0.317E-01
RMM: 2 -0.636086498805E+03 -0.36947E-02 -0.54467E-02 6808 0.397E-01 0.933E-02
RMM: 3 -0.636088041426E+03 -0.15426E-02 -0.15892E-02 7889 0.177E-01 0.114E-01
RMM: 4 -0.636088021415E+03 0.20011E-04 -0.94636E-04 6930 0.517E-02 0.699E-02
RMM: 5 -0.636087957753E+03 0.63662E-04 -0.33343E-04 6712 0.258E-02 0.336E-02
RMM: 6 -0.636087977614E+03 -0.19861E-04 -0.18644E-04 6958 0.146E-02
44 F= -.66524554E+03 E0= -.66524554E+03 d E =-.239739E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636073031497E+03 0.14926E-01 -0.17964E+00 6064 0.240E+00 0.388E-01
RMM: 2 -0.636081220113E+03 -0.81886E-02 -0.97992E-02 6733 0.553E-01 0.108E-01
RMM: 3 -0.636083940053E+03 -0.27199E-02 -0.27422E-02 7969 0.248E-01 0.186E-01
RMM: 4 -0.636083948268E+03 -0.82150E-05 -0.18780E-03 7223 0.703E-02 0.127E-01
RMM: 5 -0.636083782619E+03 0.16565E-03 -0.45707E-04 6768 0.328E-02 0.823E-02
RMM: 6 -0.636083774984E+03 0.76346E-05 -0.60456E-04 6267 0.238E-02
45 F= -.66524851E+03 E0= -.66524851E+03 d E =-.537343E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.636031125109E+03 0.52658E-01 -0.71648E+00 5712 0.479E+00 0.774E-01
RMM: 2 -0.636063672855E+03 -0.32548E-01 -0.39118E-01 6731 0.110E+00 0.214E-01
RMM: 3 -0.636074559130E+03 -0.10886E-01 -0.10976E-01 7936 0.496E-01 0.367E-01
RMM: 4 -0.636074614502E+03 -0.55372E-04 -0.74861E-03 7185 0.141E-01 0.250E-01
RMM: 5 -0.636073946944E+03 0.66756E-03 -0.18854E-03 6796 0.664E-02 0.161E-01
RMM: 6 -0.636073902147E+03 0.44797E-04 -0.23171E-03 6297 0.467E-02
46 F= -.66525308E+03 E0= -.66525308E+03 d E =-.993701E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635876293938E+03 0.19765E+00 -0.28659E+01 5712 0.959E+00 0.154E+00
RMM: 2 -0.636006852931E+03 -0.13056E+00 -0.15690E+00 6730 0.223E+00 0.430E-01
RMM: 3 -0.636050890728E+03 -0.44038E-01 -0.44496E-01 7895 0.100E+00 0.729E-01
RMM: 4 -0.636051153701E+03 -0.26297E-03 -0.30395E-02 7202 0.288E-01 0.499E-01
RMM: 5 -0.636048519389E+03 0.26343E-02 -0.76381E-03 6808 0.136E-01 0.324E-01
RMM: 6 -0.636048261437E+03 0.25795E-03 -0.92357E-03 6129 0.944E-02
47 F= -.66525662E+03 E0= -.66525662E+03 d E =-.134839E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635271201032E+03 0.77732E+00 -0.11460E+02 5680 0.192E+01 0.308E+00
RMM: 2 -0.635800289384E+03 -0.52909E+00 -0.63653E+00 6727 0.456E+00 0.874E-01
RMM: 3 -0.635983637601E+03 -0.18335E+00 -0.18619E+00 7930 0.207E+00 0.145E+00
RMM: 4 -0.635984675497E+03 -0.10379E-02 -0.12450E-01 7176 0.590E-01 0.994E-01
RMM: 5 -0.635974570913E+03 0.10105E-01 -0.31910E-02 6920 0.284E-01 0.657E-01
RMM: 6 -0.635973073178E+03 0.14977E-02 -0.36849E-02 6118 0.188E-01
48 F= -.66524107E+03 E0= -.66524107E+03 d E =0.206974E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.632763525274E+03 0.32110E+01 -0.45863E+02 5680 0.386E+01 0.633E+00
RMM: 2 -0.634972306709E+03 -0.22088E+01 -0.26495E+01 6715 0.940E+00 0.179E+00
RMM: 3 -0.635764052070E+03 -0.79175E+00 -0.80499E+00 7998 0.437E+00 0.287E+00
RMM: 4 -0.635768851688E+03 -0.47996E-02 -0.53284E-01 7209 0.124E+00 0.202E+00
RMM: 5 -0.635731212831E+03 0.37639E-01 -0.14101E-01 7095 0.605E-01 0.139E+00
RMM: 6 -0.635721164204E+03 0.10049E-01 -0.13619E-01 6075 0.371E-01
49 F= -.66511346E+03 E0= -.66511346E+03 d E =0.129682E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635700403348E+03 0.30809E-01 -0.18153E+00 5968 0.246E+00 0.632E-01
RMM: 2 -0.635700898361E+03 -0.49501E-03 -0.13951E-01 6966 0.615E-01 0.244E-01
RMM: 3 -0.635704665965E+03 -0.37676E-02 -0.49939E-02 7800 0.290E-01 0.145E-01
RMM: 4 -0.635704573390E+03 0.92575E-04 -0.33054E-03 6798 0.101E-01 0.842E-02
RMM: 5 -0.635704524123E+03 0.49267E-04 -0.95385E-04 7309 0.493E-02 0.433E-02
RMM: 6 -0.635704570873E+03 -0.46750E-04 -0.31755E-04 7297 0.227E-02
50 F= -.66510607E+03 E0= -.66510607E+03 d E =0.738635E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635710829086E+03 -0.63050E-02 -0.79851E-01 6496 0.159E+00 0.256E-01
RMM: 2 -0.635714448877E+03 -0.36198E-02 -0.42380E-02 6705 0.366E-01 0.664E-02
RMM: 3 -0.635715652541E+03 -0.12037E-02 -0.12083E-02 8072 0.166E-01 0.132E-01
RMM: 4 -0.635715657044E+03 -0.45031E-05 -0.80828E-04 7169 0.462E-02 0.926E-02
RMM: 5 -0.635715579094E+03 0.77950E-04 -0.18744E-04 6665 0.215E-02 0.648E-02
RMM: 6 -0.635715571237E+03 0.78575E-05 -0.32239E-04 5794 0.167E-02
51 F= -.66511127E+03 E0= -.66511127E+03 d E =0.218832E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635719024542E+03 -0.34454E-02 -0.11082E-01 6304 0.596E-01 0.104E-01
RMM: 2 -0.635719481112E+03 -0.45657E-03 -0.62797E-03 6764 0.137E-01 0.293E-02
RMM: 3 -0.635719673608E+03 -0.19250E-03 -0.19353E-03 8009 0.627E-02 0.451E-02
RMM: 4 -0.635719671982E+03 0.16264E-05 -0.11218E-04 6790 0.177E-02 0.290E-02
RMM: 5 -0.635719663128E+03 0.88544E-05 -0.41198E-05 6135 0.897E-03 0.154E-02
RMM: 6 -0.635719667475E+03 -0.43471E-05 -0.32940E-05 5640 0.597E-03
52 F= -.66511318E+03 E0= -.66511318E+03 d E =0.273348E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721012593E+03 -0.13495E-02 -0.13849E-02 6512 0.210E-01 0.373E-02
RMM: 2 -0.635721072083E+03 -0.59491E-04 -0.77429E-04 6736 0.481E-02 0.103E-02
RMM: 3 -0.635721096533E+03 -0.24450E-04 -0.23635E-04 7944 0.220E-02 0.166E-02
RMM: 4 -0.635721096455E+03 0.77940E-07 -0.14612E-05 6528 0.632E-03 0.106E-02
RMM: 5 -0.635721095537E+03 0.91776E-06 -0.44445E-06 4471 0.311E-03
53 F= -.66511385E+03 E0= -.66511385E+03 d E =-.390190E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721615186E+03 -0.51873E-03 -0.18616E-03 6272 0.775E-02 0.116E-02
RMM: 2 -0.635721623363E+03 -0.81773E-05 -0.10238E-04 6760 0.180E-02 0.387E-03
RMM: 3 -0.635721626897E+03 -0.35337E-05 -0.32108E-05 7755 0.834E-03 0.603E-03
RMM: 4 -0.635721626935E+03 -0.38592E-07 -0.20561E-06 3694 0.254E-03
54 F= -.66511409E+03 E0= -.66511409E+03 d E =-.636804E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721825419E+03 -0.19852E-03 -0.26689E-04 6304 0.292E-02 0.380E-03
RMM: 2 -0.635721826779E+03 -0.13601E-05 -0.13598E-05 6511 0.678E-03 0.198E-03
RMM: 3 -0.635721827309E+03 -0.53053E-06 -0.38468E-06 5059 0.316E-03
55 F= -.66511419E+03 E0= -.66511419E+03 d E =-.729672E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721903361E+03 -0.76582E-04 -0.43526E-05 6336 0.117E-02 0.181E-03
RMM: 2 -0.635721903751E+03 -0.38957E-06 -0.27664E-06 4233 0.311E-03
56 F= -.66511422E+03 E0= -.66511422E+03 d E =-.765075E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721933075E+03 -0.29714E-04 -0.70225E-06 5856 0.495E-03 0.147E-03
RMM: 2 -0.635721933214E+03 -0.13871E-06 -0.76314E-07 3076 0.152E-03
57 F= -.66511424E+03 E0= -.66511424E+03 d E =-.778777E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721944418E+03 -0.11343E-04 -0.87050E-07 3696 0.220E-03 0.204E-03
RMM: 2 -0.635721944504E+03 -0.85332E-07 -0.38118E-07 2881 0.111E-03
58 F= -.66511424E+03 E0= -.66511424E+03 d E =-.784026E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721948831E+03 -0.44127E-05 -0.24340E-07 3312 0.131E-03 0.106E-03
RMM: 2 -0.635721948864E+03 -0.32553E-07 -0.11789E-07 2471 0.654E-04
59 F= -.66511424E+03 E0= -.66511424E+03 d E =-.786085E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721950530E+03 -0.16991E-05 -0.54891E-08 3280 0.647E-04 0.888E-04
RMM: 2 -0.635721950549E+03 -0.19107E-07 -0.20797E-08 1114 0.367E-04
60 F= -.66511424E+03 E0= -.66511424E+03 d E =-.786889E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951186E+03 -0.65626E-06 -0.25161E-08 3184 0.362E-04 0.885E-04
RMM: 2 -0.635721951197E+03 -0.10536E-07 -0.66368E-09 911 0.227E-04
61 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787201E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951441E+03 -0.25437E-06 -0.61332E-09 3072 0.255E-04 0.871E-04
RMM: 2 -0.635721951444E+03 -0.37253E-08 0.00000E+00 449 0.114E-04
62 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787319E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951543E+03 -0.10217E-06 -0.21422E-09 3040 0.147E-04 0.870E-04
RMM: 2 -0.635721951541E+03 0.22847E-08 0.00000E+00 393 0.927E-05
63 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787366E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951573E+03 -0.29715E-07 -0.91402E-10 3072 0.154E-04 0.869E-04
RMM: 2 -0.635721951571E+03 0.16735E-08 0.00000E+00 381 0.642E-05
64 F= -.66511425E+03 E0= -.66511425E+03 d E =-.787378E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951571E+03 0.12224E-08 0.23583E-11 3040 0.133E-04 0.869E-04
RMM: 2 -0.635721951571E+03 -0.43656E-10 0.00000E+00 316 0.530E-05
65 F= -.66511425E+03 E0= -.66511425E+03 d E =-.787371E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951572E+03 -0.84401E-09 0.51173E-10 3040 0.107E-04 0.869E-04
RMM: 2 -0.635721951571E+03 0.10768E-08 0.00000E+00 284 0.408E-05
66 F= -.66511425E+03 E0= -.66511425E+03 d E =-.787368E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951571E+03 0.14988E-08 0.76211E-10 3040 0.816E-05 0.869E-04
RMM: 2 -0.635721951570E+03 0.77125E-09 0.00000E+00 226 0.353E-05
67 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787366E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951568E+03 0.25902E-08 0.92480E-10 3040 0.645E-05 0.869E-04
RMM: 2 -0.635721951567E+03 0.10186E-08 0.00000E+00 194 0.289E-05
68 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787363E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951566E+03 0.22410E-08 0.10550E-09 3040 0.453E-05 0.868E-04
RMM: 2 -0.635721951566E+03 -0.10186E-09 0.00000E+00 167 0.242E-05
69 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787362E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951564E+03 0.20664E-08 0.11032E-09 3040 0.347E-05 0.868E-04
RMM: 2 -0.635721951564E+03 -0.52387E-09 0.00000E+00 145 0.195E-05
70 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787360E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951563E+03 0.11496E-08 0.11958E-09 3040 0.301E-05 0.868E-04
RMM: 2 -0.635721951562E+03 0.49477E-09 0.00000E+00 123 0.159E-05
71 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787358E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951562E+03 0.93132E-09 0.12122E-09 3040 0.246E-05 0.868E-04
RMM: 2 -0.635721951562E+03 -0.30559E-09 0.00000E+00 111 0.139E-05
72 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787358E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951561E+03 0.10041E-08 0.12397E-09 3040 0.199E-05 0.868E-04
RMM: 2 -0.635721951561E+03 -0.37835E-09 -0.14198E-10 101 0.154E-05
73 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787357E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951561E+03 -0.43656E-09 0.13033E-09 3040 0.200E-05 0.868E-04
RMM: 2 -0.635721951560E+03 0.10186E-08 0.00000E+00 87 0.123E-05
74 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787356E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951560E+03 0.16298E-08 0.12791E-09 3040 0.167E-05 0.868E-04
RMM: 2 -0.635721951559E+03 0.58208E-10 0.00000E+00 86 0.106E-05
75 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787355E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 0.29104E-10 0.12773E-09 3040 0.144E-05 0.868E-04
RMM: 2 -0.635721951560E+03 -0.16007E-09 0.00000E+00 80 0.911E-06
76 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787355E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951560E+03 -0.59663E-09 0.13075E-09 3040 0.117E-05 0.868E-04
RMM: 2 -0.635721951559E+03 0.87311E-09 0.00000E+00 75 0.769E-06
77 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787355E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 0.72760E-09 0.13187E-09 3040 0.964E-06 0.868E-04
RMM: 2 -0.635721951560E+03 -0.33469E-09 0.00000E+00 72 0.712E-06
78 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787355E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 0.45111E-09 0.13122E-09 3040 0.913E-06 0.868E-04
RMM: 2 -0.635721951560E+03 -0.64028E-09 0.00000E+00 69 0.623E-06
79 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787355E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 -0.56752E-09 0.12815E-09 3040 0.775E-06 0.868E-04
RMM: 2 -0.635721951560E+03 -0.37835E-09 0.00000E+00 67 0.706E-06
80 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787356E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951558E+03 0.13242E-08 0.13565E-09 3040 0.807E-06 0.868E-04
RMM: 2 -0.635721951560E+03 -0.13970E-08 0.00000E+00 67 0.952E-06
81 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787355E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 -0.12951E-08 0.13232E-09 3040 0.983E-06 0.868E-04
RMM: 2 -0.635721951562E+03 -0.29831E-08 0.14718E-09 94 0.254E-05
82 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787358E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951560E+03 -0.39290E-09 0.57702E-10 3040 0.238E-05 0.868E-04
RMM: 2 -0.635721951562E+03 -0.22992E-08 -0.54696E-09 88 0.217E-05
83 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787358E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951560E+03 0.13097E-09 0.62948E-10 3040 0.205E-05 0.868E-04
RMM: 2 -0.635721951563E+03 -0.37689E-08 -0.77108E-09 112 0.335E-05
84 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787359E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951560E+03 0.87311E-10 0.76450E-10 3040 0.308E-05 0.868E-04
RMM: 2 -0.635721951559E+03 0.37835E-09 0.00000E+00 65 0.851E-06
85 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787355E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 0.34925E-09 0.12927E-09 3040 0.851E-06 0.868E-04
RMM: 2 -0.635721951562E+03 -0.28376E-08 -0.59351E-09 82 0.237E-05
86 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787358E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951560E+03 -0.40745E-09 0.55292E-10 3040 0.227E-05 0.868E-04
RMM: 2 -0.635721951559E+03 0.49477E-09 -0.14126E-10 63 0.113E-05
87 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787355E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 0.50932E-09 0.13160E-09 3040 0.113E-05 0.868E-04
RMM: 2 -0.635721951562E+03 -0.24447E-08 -0.58676E-09 78 0.258E-05
88 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787357E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 0.66939E-09 0.53577E-10 3040 0.248E-05 0.868E-04
RMM: 2 -0.635721951562E+03 -0.32160E-08 -0.42604E-09 80 0.282E-05
89 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787357E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 -0.21828E-09 0.80345E-10 3024 0.272E-05 0.868E-04
RMM: 2 -0.635721951559E+03 -0.72760E-09 -0.71988E-10 70 0.169E-05
90 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787355E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 0.16007E-09 0.12243E-09 3040 0.166E-05 0.868E-04
RMM: 2 -0.635721951559E+03 -0.66939E-09 -0.26932E-10 58 0.121E-05
91 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787355E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 -0.74215E-09 0.12717E-09 3008 0.121E-05 0.868E-04
RMM: 2 -0.635721951565E+03 -0.53406E-08 0.15255E-08 157 0.443E-05
92 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787360E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 0.43656E-09 -0.12864E-09 3024 0.409E-05 0.868E-04
RMM: 2 -0.635721951560E+03 -0.84401E-09 -0.68726E-10 58 0.141E-05
93 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787355E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 0.87311E-10 0.12166E-09 3024 0.138E-05 0.868E-04
RMM: 2 -0.635721951586E+03 -0.27110E-07 0.18792E-07 397 0.117E-04
94 F= -.66511425E+03 E0= -.66511425E+03 d E =-.787382E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951558E+03 0.56752E-09 -0.10709E-08 3008 0.867E-05 0.868E-04
RMM: 2 -0.635721951570E+03 -0.11554E-07 -0.15168E-09 151 0.523E-05
95 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787365E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 -0.11496E-08 -0.36269E-09 3024 0.457E-05 0.868E-04
RMM: 2 -0.635721951563E+03 -0.36962E-08 0.93410E-09 131 0.301E-05
96 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787359E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 0.45111E-09 -0.55021E-10 3024 0.271E-05 0.868E-04
RMM: 2 -0.635721951572E+03 -0.12806E-07 0.50111E-08 190 0.628E-05
97 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787367E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951558E+03 0.66939E-09 -0.70030E-09 3024 0.530E-05 0.868E-04
RMM: 2 -0.635721951573E+03 -0.14523E-07 -0.92148E-09 189 0.698E-05
98 F= -.66511425E+03 E0= -.66511425E+03 d E =-.787368E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 -0.46566E-09 -0.16660E-09 3024 0.594E-05 0.868E-04
RMM: 2 -0.635721951570E+03 -0.11743E-07 0.10464E-07 190 0.595E-05
99 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787366E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.635721951559E+03 -0.29104E-09 -0.54906E-09 3008 0.480E-05 0.868E-04
RMM: 2 -0.635721951570E+03 -0.10914E-07 0.52987E-09 194 0.674E-05
100 F= -.66511424E+03 E0= -.66511424E+03 d E =-.787366E-03