N E dE d eps ncg rms rms(c)
DAV: 1 0.273536423754E+04 0.27354E+04 -0.23110E+05 2592 0.120E+03
DAV: 2 -0.525832398358E+03 -0.32612E+04 -0.31915E+04 3564 0.289E+02
DAV: 3 -0.759810347178E+03 -0.23398E+03 -0.23224E+03 2916 0.845E+01
DAV: 4 -0.764727590017E+03 -0.49172E+01 -0.48946E+01 3456 0.122E+01
DAV: 5 -0.764800109732E+03 -0.72520E-01 -0.72464E-01 3024 0.151E+00 0.578E+01
DAV: 6 -0.685092662539E+03 0.79707E+02 -0.44127E+02 3024 0.324E+01 0.295E+01
DAV: 7 -0.683552104756E+03 0.15406E+01 -0.49724E+01 3600 0.109E+01 0.144E+01
DAV: 8 -0.682796279535E+03 0.75583E+00 -0.17494E+01 4500 0.689E+00 0.978E+00
DAV: 9 -0.682112653260E+03 0.68363E+00 -0.11119E+01 4176 0.419E+00 0.417E+00
DAV: 10 -0.682011368071E+03 0.10129E+00 -0.18511E+00 3420 0.228E+00 0.142E+00
DAV: 11 -0.682008999476E+03 0.23686E-02 -0.24790E-01 2988 0.858E-01 0.868E-01
DAV: 12 -0.682013731964E+03 -0.47325E-02 -0.28668E-02 3060 0.338E-01 0.439E-01
DAV: 13 -0.682015237600E+03 -0.15056E-02 -0.52558E-03 3600 0.184E-01 0.154E-01
DAV: 14 -0.682015613625E+03 -0.37602E-03 -0.25962E-03 3024 0.896E-02 0.841E-02
DAV: 15 -0.682015655241E+03 -0.41617E-04 -0.72892E-04 3456 0.479E-02 0.378E-02
DAV: 16 -0.682015685258E+03 -0.30016E-04 -0.20144E-04 3168 0.256E-02 0.197E-02
DAV: 17 -0.682015696171E+03 -0.10913E-04 -0.44987E-05 2556 0.128E-02 0.106E-02
DAV: 18 -0.682015699107E+03 -0.29363E-05 -0.15702E-05 1764 0.897E-03
1 T= 656. E= -.67277977E+03 F= -.68201570E+03 E0= -.68203609E+03 EK= 0.92359E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.689400842172E+03 -0.73851E+01 -0.28373E+02 2592 0.335E+01 0.568E+00
DAV: 2 -0.689947807799E+03 -0.54697E+00 -0.10907E+01 3132 0.564E+00 0.349E+00
DAV: 3 -0.689864377375E+03 0.83430E-01 -0.15134E+00 3096 0.202E+00 0.244E+00
DAV: 4 -0.689827708188E+03 0.36669E-01 -0.79077E-01 3276 0.113E+00 0.150E+00
DAV: 5 -0.689807947142E+03 0.19761E-01 -0.18599E-01 3528 0.720E-01 0.545E-01
DAV: 6 -0.689808422186E+03 -0.47504E-03 -0.26361E-02 3024 0.331E-01 0.200E-01
DAV: 7 -0.689808462904E+03 -0.40718E-04 -0.44802E-03 3024 0.135E-01 0.116E-01
DAV: 8 -0.689808414981E+03 0.47923E-04 -0.55176E-04 3168 0.560E-02 0.555E-02
DAV: 9 -0.689808416394E+03 -0.14133E-05 -0.18597E-04 3348 0.324E-02 0.159E-02
DAV: 10 -0.689808421878E+03 -0.54835E-05 -0.44355E-05 2808 0.146E-02
2 T= 1115. E= -.67410105E+03 F= -.68980842E+03 E0= -.68982431E+03 EK= 0.15707E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697464384679E+03 -0.76560E+01 -0.39882E+02 2592 0.401E+01 0.644E+00
DAV: 2 -0.698277830197E+03 -0.81345E+00 -0.18687E+01 3132 0.744E+00 0.465E+00
DAV: 3 -0.697963625784E+03 0.31420E+00 -0.27511E+00 3276 0.281E+00 0.224E+00
DAV: 4 -0.697926102004E+03 0.37524E-01 -0.35000E-01 2988 0.107E+00 0.119E+00
DAV: 5 -0.697918934795E+03 0.71672E-02 -0.59829E-02 3312 0.563E-01 0.496E-01
DAV: 6 -0.697920252949E+03 -0.13182E-02 -0.18684E-02 3168 0.283E-01 0.196E-01
DAV: 7 -0.697920171758E+03 0.81191E-04 -0.42438E-03 3096 0.125E-01 0.121E-01
DAV: 8 -0.697920123334E+03 0.48424E-04 -0.88084E-04 3060 0.563E-02 0.702E-02
DAV: 9 -0.697920105274E+03 0.18060E-04 -0.29603E-04 3384 0.388E-02 0.233E-02
DAV: 10 -0.697920111860E+03 -0.65852E-05 -0.11825E-04 3168 0.203E-02 0.119E-02
DAV: 11 -0.697920112553E+03 -0.69316E-06 -0.14200E-05 1728 0.729E-03
3 T= 1511. E= -.67663410E+03 F= -.69792011E+03 E0= -.69793438E+03 EK= 0.21286E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.704679637245E+03 -0.67595E+01 -0.51843E+02 2592 0.464E+01 0.714E+00
DAV: 2 -0.705835625439E+03 -0.11560E+01 -0.25229E+01 3276 0.846E+00 0.520E+00
DAV: 3 -0.705334171024E+03 0.50145E+00 -0.31541E+00 3168 0.310E+00 0.216E+00
DAV: 4 -0.705297349612E+03 0.36821E-01 -0.36802E-01 2952 0.122E+00 0.112E+00
DAV: 5 -0.705291878634E+03 0.54710E-02 -0.92336E-02 3456 0.669E-01 0.627E-01
DAV: 6 -0.705292419365E+03 -0.54073E-03 -0.66973E-02 3564 0.394E-01 0.377E-01
DAV: 7 -0.705290952631E+03 0.14667E-02 -0.14571E-02 3312 0.181E-01 0.155E-01
DAV: 8 -0.705290980908E+03 -0.28277E-04 -0.28248E-03 3024 0.853E-02 0.949E-02
DAV: 9 -0.705290928939E+03 0.51970E-04 -0.77109E-04 3096 0.425E-02 0.558E-02
DAV: 10 -0.705290932279E+03 -0.33400E-05 -0.39879E-04 3204 0.339E-02 0.297E-02
DAV: 11 -0.705290925652E+03 0.66262E-05 -0.11645E-04 2880 0.156E-02 0.117E-02
DAV: 12 -0.705290925950E+03 -0.29727E-06 -0.75774E-06 1836 0.613E-03
4 T= 1792. E= -.68004234E+03 F= -.70529093E+03 E0= -.70530150E+03 EK= 0.25249E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.712105667669E+03 -0.68147E+01 -0.61677E+02 2592 0.513E+01 0.688E+00
DAV: 2 -0.713471456394E+03 -0.13658E+01 -0.20476E+01 3096 0.812E+00 0.423E+00
DAV: 3 -0.713265060655E+03 0.20640E+00 -0.30703E+00 3132 0.255E+00 0.236E+00
DAV: 4 -0.713196021414E+03 0.69039E-01 -0.73623E-01 3024 0.121E+00 0.144E+00
DAV: 5 -0.713189506810E+03 0.65146E-02 -0.30284E-01 3420 0.848E-01 0.110E+00
DAV: 6 -0.713178071968E+03 0.11435E-01 -0.16955E-01 3456 0.546E-01 0.430E-01
DAV: 7 -0.713178117284E+03 -0.45316E-04 -0.17915E-02 2988 0.250E-01 0.163E-01
DAV: 8 -0.713178227413E+03 -0.11013E-03 -0.24637E-03 3024 0.995E-02 0.105E-01
DAV: 9 -0.713178177369E+03 0.50044E-04 -0.34118E-04 3132 0.440E-02 0.488E-02
DAV: 10 -0.713178171161E+03 0.62073E-05 -0.17361E-04 3204 0.316E-02 0.136E-02
DAV: 11 -0.713178174412E+03 -0.32505E-05 -0.29479E-05 2484 0.126E-02
5 T= 2034. E= -.68452025E+03 F= -.71317817E+03 E0= -.71319015E+03 EK= 0.28658E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.719432329856E+03 -0.62542E+01 -0.70181E+02 2592 0.554E+01 0.735E+00
DAV: 2 -0.721019720059E+03 -0.15874E+01 -0.22739E+01 3060 0.839E+00 0.522E+00
DAV: 3 -0.720762673906E+03 0.25705E+00 -0.47334E+00 3528 0.273E+00 0.316E+00
DAV: 4 -0.720649244715E+03 0.11343E+00 -0.96522E-01 3240 0.137E+00 0.159E+00
DAV: 5 -0.720643324566E+03 0.59201E-02 -0.41142E-01 3204 0.918E-01 0.111E+00
DAV: 6 -0.720630863586E+03 0.12461E-01 -0.19308E-01 3204 0.558E-01 0.409E-01
DAV: 7 -0.720631021926E+03 -0.15834E-03 -0.23830E-02 3096 0.286E-01 0.185E-01
DAV: 8 -0.720631032674E+03 -0.10748E-04 -0.27912E-03 3024 0.107E-01 0.120E-01
DAV: 9 -0.720630949980E+03 0.82694E-04 -0.45003E-04 3096 0.493E-02 0.576E-02
DAV: 10 -0.720630938834E+03 0.11146E-04 -0.23675E-04 3384 0.400E-02 0.163E-02
DAV: 11 -0.720630943848E+03 -0.50144E-05 -0.68405E-05 3060 0.183E-02
6 T= 2228. E= -.68924461E+03 F= -.72063094E+03 E0= -.72064675E+03 EK= 0.31386E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727330554715E+03 -0.66996E+01 -0.81290E+02 2592 0.594E+01 0.829E+00
DAV: 2 -0.729219111675E+03 -0.18886E+01 -0.25562E+01 3168 0.914E+00 0.528E+00
DAV: 3 -0.729044168761E+03 0.17494E+00 -0.57721E+00 3240 0.282E+00 0.353E+00
DAV: 4 -0.728872544526E+03 0.17162E+00 -0.10211E+00 3168 0.143E+00 0.165E+00
DAV: 5 -0.728855961658E+03 0.16583E-01 -0.16556E-01 3240 0.947E-01 0.790E-01
DAV: 6 -0.728855729142E+03 0.23252E-03 -0.63936E-02 3168 0.497E-01 0.328E-01
DAV: 7 -0.728855850974E+03 -0.12183E-03 -0.19942E-02 3132 0.225E-01 0.212E-01
DAV: 8 -0.728855558128E+03 0.29285E-03 -0.47866E-03 3096 0.979E-02 0.128E-01
DAV: 9 -0.728855451238E+03 0.10689E-03 -0.84295E-04 3312 0.618E-02 0.658E-02
DAV: 10 -0.728855424585E+03 0.26653E-04 -0.45684E-04 3348 0.474E-02 0.181E-02
DAV: 11 -0.728855434831E+03 -0.10246E-04 -0.90784E-05 2916 0.213E-02 0.134E-02
DAV: 12 -0.728855434051E+03 0.77964E-06 -0.87338E-06 1728 0.649E-03
7 T= 2455. E= -.69426385E+03 F= -.72885543E+03 E0= -.72887488E+03 EK= 0.34592E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733768988117E+03 -0.49136E+01 -0.87054E+02 2592 0.613E+01 0.827E+00
DAV: 2 -0.735546077110E+03 -0.17771E+01 -0.22672E+01 3168 0.901E+00 0.382E+00
DAV: 3 -0.735395542620E+03 0.15053E+00 -0.17684E+00 3060 0.206E+00 0.242E+00
DAV: 4 -0.735328456616E+03 0.67086E-01 -0.68486E-01 2952 0.112E+00 0.139E+00
DAV: 5 -0.735306346124E+03 0.22110E-01 -0.15719E-01 3132 0.722E-01 0.420E-01
DAV: 6 -0.735308350633E+03 -0.20045E-02 -0.28689E-02 3276 0.396E-01 0.244E-01
DAV: 7 -0.735308485478E+03 -0.13485E-03 -0.60780E-03 3024 0.145E-01 0.173E-01
DAV: 8 -0.735308392428E+03 0.93051E-04 -0.19184E-03 3096 0.653E-02 0.117E-01
DAV: 9 -0.735308298726E+03 0.93701E-04 -0.83270E-04 3060 0.544E-02 0.399E-02
DAV: 10 -0.735308295352E+03 0.33746E-05 -0.17041E-04 3276 0.340E-02 0.154E-02
DAV: 11 -0.735308300514E+03 -0.51627E-05 -0.63655E-05 3096 0.196E-02
8 T= 2535. E= -.69958556E+03 F= -.73530830E+03 E0= -.73532802E+03 EK= 0.35723E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739864949216E+03 -0.45567E+01 -0.88430E+02 2592 0.612E+01 0.775E+00
DAV: 2 -0.741594723859E+03 -0.17298E+01 -0.20182E+01 3024 0.847E+00 0.326E+00
DAV: 3 -0.741457433147E+03 0.13729E+00 -0.71113E-01 3132 0.158E+00 0.189E+00
DAV: 4 -0.741418985925E+03 0.38447E-01 -0.38023E-01 3168 0.101E+00 0.109E+00
DAV: 5 -0.741405936564E+03 0.13049E-01 -0.17797E-01 3024 0.652E-01 0.354E-01
DAV: 6 -0.741406752086E+03 -0.81552E-03 -0.21856E-02 3024 0.293E-01 0.238E-01
DAV: 7 -0.741406652064E+03 0.10002E-03 -0.35978E-03 3024 0.104E-01 0.155E-01
DAV: 8 -0.741406581814E+03 0.70251E-04 -0.81648E-04 2916 0.511E-02 0.853E-02
DAV: 9 -0.741406534687E+03 0.47127E-04 -0.39181E-04 3096 0.439E-02 0.238E-02
DAV: 10 -0.741406539268E+03 -0.45811E-05 -0.79318E-05 3168 0.216E-02
9 T= 2574. E= -.70514606E+03 F= -.74140654E+03 E0= -.74141879E+03 EK= 0.36260E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745621194418E+03 -0.42147E+01 -0.90119E+02 2592 0.619E+01 0.781E+00
DAV: 2 -0.747393995709E+03 -0.17728E+01 -0.20386E+01 3024 0.852E+00 0.344E+00
DAV: 3 -0.747240102194E+03 0.15389E+00 -0.59637E-01 3096 0.157E+00 0.192E+00
DAV: 4 -0.747196741318E+03 0.43361E-01 -0.29714E-01 3168 0.105E+00 0.903E-01
DAV: 5 -0.747190793370E+03 0.59479E-02 -0.14011E-01 3024 0.581E-01 0.399E-01
DAV: 6 -0.747190992004E+03 -0.19863E-03 -0.17415E-02 3024 0.256E-01 0.237E-01
DAV: 7 -0.747190950176E+03 0.41829E-04 -0.25703E-03 3024 0.952E-02 0.140E-01
DAV: 8 -0.747190844603E+03 0.10557E-03 -0.48392E-04 3132 0.546E-02 0.647E-02
DAV: 9 -0.747190822100E+03 0.22502E-04 -0.30833E-04 3240 0.450E-02 0.159E-02
DAV: 10 -0.747190825677E+03 -0.35767E-05 -0.68771E-05 3168 0.200E-02
10 T= 2563. E= -.71108608E+03 F= -.74719083E+03 E0= -.74720105E+03 EK= 0.36105E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748832924240E+03 -0.16421E+01 -0.85599E+02 2592 0.606E+01 0.766E+00
DAV: 2 -0.750514669092E+03 -0.16817E+01 -0.19463E+01 3024 0.846E+00 0.337E+00
DAV: 3 -0.750361314394E+03 0.15335E+00 -0.52534E-01 3096 0.167E+00 0.188E+00
DAV: 4 -0.750313271922E+03 0.48042E-01 -0.20854E-01 3168 0.109E+00 0.655E-01
DAV: 5 -0.750313043979E+03 0.22794E-03 -0.66652E-02 3060 0.539E-01 0.361E-01
DAV: 6 -0.750313283815E+03 -0.23984E-03 -0.12708E-02 3168 0.242E-01 0.228E-01
DAV: 7 -0.750313124446E+03 0.15937E-03 -0.15409E-03 3132 0.781E-02 0.145E-01
DAV: 8 -0.750312966951E+03 0.15749E-03 -0.67546E-04 3168 0.750E-02 0.437E-02
DAV: 9 -0.750312961233E+03 0.57182E-05 -0.29072E-04 3312 0.454E-02 0.193E-02
DAV: 10 -0.750312961374E+03 -0.14119E-06 -0.63548E-05 3096 0.194E-02
11 T= 2395. E= -.71657334E+03 F= -.75031296E+03 E0= -.75032216E+03 EK= 0.33740E+02 SP= 0.00E+00 SK= 0.00E+00
12 T= 2219. E= -.72219938E+03 F= -.75346959E+03 E0= -.75346959E+03 EK= 0.31270E+02 SP= 0.00E+00 SK= 0.00E+00
13 T= 2134. E= -.72605451E+03 F= -.75612602E+03 E0= -.75612602E+03 EK= 0.30072E+02 SP= 0.00E+00 SK= 0.00E+00
14 T= 1999. E= -.73034513E+03 F= -.75850503E+03 E0= -.75850503E+03 EK= 0.28160E+02 SP= 0.00E+00 SK= 0.00E+00
15 T= 1834. E= -.73281151E+03 F= -.75864652E+03 E0= -.75864652E+03 EK= 0.25835E+02 SP= 0.00E+00 SK= 0.00E+00
16 T= 1765. E= -.73532317E+03 F= -.76019346E+03 E0= -.76019346E+03 EK= 0.24870E+02 SP= 0.00E+00 SK= 0.00E+00
17 T= 1524. E= -.73901030E+03 F= -.76048194E+03 E0= -.76048194E+03 EK= 0.21472E+02 SP= 0.00E+00 SK= 0.00E+00
18 T= 1340. E= -.74132583E+03 F= -.76019956E+03 E0= -.76019956E+03 EK= 0.18874E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.616885706551E+03 0.13343E+03 -0.23751E+04 2592 0.314E+02
DAV: 2 -0.770725920584E+03 -0.15384E+03 -0.15356E+03 2916 0.722E+01
DAV: 3 -0.772863668520E+03 -0.21377E+01 -0.21362E+01 3168 0.891E+00
DAV: 4 -0.772904984836E+03 -0.41316E-01 -0.41310E-01 3024 0.120E+00 0.279E+01
DAV: 5 -0.759644718937E+03 0.13260E+02 -0.20076E+01 3024 0.112E+01 0.144E+01
DAV: 6 -0.757180012745E+03 0.24647E+01 -0.14322E+01 3168 0.900E+00 0.474E+00
DAV: 7 -0.757302721842E+03 -0.12271E+00 -0.28375E+00 3168 0.400E+00 0.346E+00
DAV: 8 -0.757295442792E+03 0.72791E-02 -0.32693E-01 3060 0.120E+00 0.178E+00
DAV: 9 -0.757288596652E+03 0.68461E-02 -0.17908E-01 3096 0.780E-01 0.971E-01
DAV: 10 -0.757278036909E+03 0.10560E-01 -0.89191E-02 3096 0.536E-01 0.381E-01
DAV: 11 -0.757276659647E+03 0.13773E-02 -0.14092E-02 3168 0.316E-01 0.188E-01
DAV: 12 -0.757276898157E+03 -0.23851E-03 -0.50634E-03 3168 0.159E-01 0.116E-01
DAV: 13 -0.757276811800E+03 0.86357E-04 -0.34237E-04 3168 0.536E-02 0.647E-02
DAV: 14 -0.757276732134E+03 0.79666E-04 -0.57551E-04 3168 0.847E-02 0.314E-02
DAV: 15 -0.757276723935E+03 0.81992E-05 -0.21548E-04 3456 0.427E-02 0.215E-02
DAV: 16 -0.757276722833E+03 0.11019E-05 -0.67307E-05 3024 0.199E-02
19 T= 1311. E= -.73880884E+03 F= -.75727672E+03 E0= -.75728774E+03 EK= 0.18468E+02 SP= 0.00E+00 SK= 0.00E+00
20 T= 1272. E= -.74265223E+03 F= -.76056858E+03 E0= -.76056858E+03 EK= 0.17916E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757642441237E+03 -0.36572E+00 -0.11708E+03 2628 0.711E+01
DAV: 2 -0.760770380209E+03 -0.31279E+01 -0.31268E+01 3024 0.104E+01
DAV: 3 -0.760804125608E+03 -0.33745E-01 -0.33744E-01 3060 0.107E+00
DAV: 4 -0.760805027263E+03 -0.90165E-03 -0.90161E-03 3168 0.159E-01 0.888E+00
DAV: 5 -0.759465509945E+03 0.13395E+01 -0.29648E+00 2916 0.386E+00 0.459E+00
DAV: 6 -0.759267837353E+03 0.19767E+00 -0.15912E+00 3168 0.293E+00 0.230E+00
DAV: 7 -0.759210329125E+03 0.57508E-01 -0.61855E-01 3096 0.152E+00 0.127E+00
DAV: 8 -0.759201736758E+03 0.85924E-02 -0.90454E-02 3024 0.691E-01 0.784E-01
DAV: 9 -0.759198638534E+03 0.30982E-02 -0.14843E-02 3168 0.292E-01 0.346E-01
DAV: 10 -0.759196917230E+03 0.17213E-02 -0.34436E-03 3312 0.235E-01 0.100E-01
DAV: 11 -0.759196634739E+03 0.28249E-03 -0.23952E-03 3456 0.159E-01 0.685E-02
DAV: 12 -0.759196610542E+03 0.24197E-04 -0.75337E-04 3132 0.651E-02 0.701E-02
DAV: 13 -0.759196557164E+03 0.53379E-04 -0.96020E-05 3132 0.254E-02 0.469E-02
DAV: 14 -0.759196479288E+03 0.77876E-04 -0.27579E-04 3168 0.601E-02 0.273E-02
DAV: 15 -0.759196472269E+03 0.70185E-05 -0.78766E-05 3204 0.254E-02
21 T= 1248. E= -.74160863E+03 F= -.75919647E+03 E0= -.75920055E+03 EK= 0.17588E+02 SP= 0.00E+00 SK= 0.00E+00
22 T= 1261. E= -.74493459E+03 F= -.76269785E+03 E0= -.76269785E+03 EK= 0.17763E+02 SP= 0.00E+00 SK= 0.00E+00
23 T= 1225. E= -.74678306E+03 F= -.76403964E+03 E0= -.76403964E+03 EK= 0.17257E+02 SP= 0.00E+00 SK= 0.00E+00
24 T= 1056. E= -.74785413E+03 F= -.76273334E+03 E0= -.76273334E+03 EK= 0.14879E+02 SP= 0.00E+00 SK= 0.00E+00
25 T= 1024. E= -.75080692E+03 F= -.76523964E+03 E0= -.76523964E+03 EK= 0.14433E+02 SP= 0.00E+00 SK= 0.00E+00
26 T= 979. E= -.75201281E+03 F= -.76581029E+03 E0= -.76581029E+03 EK= 0.13797E+02 SP= 0.00E+00 SK= 0.00E+00
27 T= 980. E= -.75296236E+03 F= -.76676782E+03 E0= -.76676782E+03 EK= 0.13805E+02 SP= 0.00E+00 SK= 0.00E+00
28 T= 988. E= -.75399200E+03 F= -.76790739E+03 E0= -.76790739E+03 EK= 0.13915E+02 SP= 0.00E+00 SK= 0.00E+00
29 T= 1000. E= -.75455934E+03 F= -.76864217E+03 E0= -.76864217E+03 EK= 0.14083E+02 SP= 0.00E+00 SK= 0.00E+00
30 T= 1000. E= -.75564242E+03 F= -.76972913E+03 E0= -.76972913E+03 EK= 0.14087E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.717273059440E+03 0.41923E+02 -0.11424E+04 2592 0.219E+02
DAV: 2 -0.775346261698E+03 -0.58073E+02 -0.57995E+02 2988 0.432E+01
DAV: 3 -0.776039232252E+03 -0.69297E+00 -0.69262E+00 3168 0.504E+00
DAV: 4 -0.776052972997E+03 -0.13741E-01 -0.13738E-01 3024 0.651E-01 0.212E+01
DAV: 5 -0.770283143298E+03 0.57698E+01 -0.76159E+01 3348 0.105E+01 0.133E+01
DAV: 6 -0.765956858044E+03 0.43263E+01 -0.79173E+00 2880 0.592E+00 0.784E+00
DAV: 7 -0.768773222207E+03 -0.28164E+01 -0.43092E+01 3060 0.642E+00 0.986E+00
DAV: 8 -0.765476642213E+03 0.32966E+01 -0.87001E+00 3744 0.519E+00 0.424E+00
DAV: 9 -0.765761389487E+03 -0.28475E+00 -0.73829E+00 2952 0.154E+00 0.734E+00
DAV: 10 -0.765835384063E+03 -0.73995E-01 -0.14477E+01 3456 0.169E+00 0.486E+00
DAV: 11 -0.765504080646E+03 0.33130E+00 -0.14572E-01 3348 0.936E-01 0.404E+00
DAV: 12 -0.765499892227E+03 0.41884E-02 -0.32164E+00 2988 0.101E+00 0.495E+00
DAV: 13 -0.765409314594E+03 0.90578E-01 -0.18694E+00 3024 0.661E-01 0.177E+00
DAV: 14 -0.765399338930E+03 0.99757E-02 -0.10267E-01 3024 0.236E-01 0.185E-01
DAV: 15 -0.765399648021E+03 -0.30909E-03 -0.43909E-03 3024 0.922E-02 0.222E-01
DAV: 16 -0.765401761929E+03 -0.21139E-02 -0.34518E-02 3384 0.141E-01 0.800E-01
DAV: 17 -0.765399218794E+03 0.25431E-02 -0.37411E-02 3636 0.113E-01 0.249E-01
DAV: 18 -0.765399380904E+03 -0.16211E-03 -0.43951E-04 2880 0.417E-02 0.224E-01
DAV: 19 -0.765399303444E+03 0.77460E-04 -0.39550E-05 2196 0.141E-02 0.194E-01
DAV: 20 -0.765399313504E+03 -0.10061E-04 -0.49580E-03 3240 0.504E-02 0.201E-01
DAV: 21 -0.765399159673E+03 0.15383E-03 -0.12070E-03 2808 0.247E-02 0.186E-02
DAV: 22 -0.765399174689E+03 -0.15017E-04 -0.50756E-05 2088 0.822E-03 0.452E-02
DAV: 23 -0.765399167240E+03 0.74496E-05 -0.11827E-04 2016 0.671E-03 0.158E-02
DAV: 24 -0.765399167408E+03 -0.16805E-06 -0.64812E-06 1728 0.341E-03
31 T= 933. E= -.75225826E+03 F= -.76539917E+03 E0= -.76537384E+03 EK= 0.13141E+02 SP= 0.00E+00 SK= 0.00E+00
32 T= 858. E= -.75790288E+03 F= -.76999058E+03 E0= -.76999058E+03 EK= 0.12088E+02 SP= 0.00E+00 SK= 0.00E+00
33 T= 806. E= -.75904992E+03 F= -.77040952E+03 E0= -.77040952E+03 EK= 0.11360E+02 SP= 0.00E+00 SK= 0.00E+00
34 T= 840. E= -.75983098E+03 F= -.77166312E+03 E0= -.77166312E+03 EK= 0.11832E+02 SP= 0.00E+00 SK= 0.00E+00
35 T= 784. E= -.76035155E+03 F= -.77139418E+03 E0= -.77139418E+03 EK= 0.11043E+02 SP= 0.00E+00 SK= 0.00E+00
36 T= 764. E= -.76131309E+03 F= -.77207832E+03 E0= -.77207832E+03 EK= 0.10765E+02 SP= 0.00E+00 SK= 0.00E+00
37 T= 756. E= -.76153674E+03 F= -.77218633E+03 E0= -.77218633E+03 EK= 0.10650E+02 SP= 0.00E+00 SK= 0.00E+00
38 T= 788. E= -.76199086E+03 F= -.77309012E+03 E0= -.77309012E+03 EK= 0.11099E+02 SP= 0.00E+00 SK= 0.00E+00
39 T= 761. E= -.76219806E+03 F= -.77291700E+03 E0= -.77291700E+03 EK= 0.10719E+02 SP= 0.00E+00 SK= 0.00E+00
40 T= 729. E= -.76260844E+03 F= -.77287907E+03 E0= -.77287907E+03 EK= 0.10271E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.720290969272E+03 0.45108E+02 -0.10594E+04 2592 0.212E+02
DAV: 2 -0.772593948977E+03 -0.52303E+02 -0.52245E+02 2916 0.408E+01
DAV: 3 -0.773294971285E+03 -0.70102E+00 -0.70072E+00 3168 0.500E+00
DAV: 4 -0.773311530254E+03 -0.16559E-01 -0.16557E-01 3168 0.683E-01 0.188E+01
DAV: 5 -0.768808959985E+03 0.45026E+01 -0.45105E+01 2988 0.820E+00 0.129E+01
DAV: 6 -0.766383714540E+03 0.24252E+01 -0.28015E+01 2880 0.555E+00 0.871E+00
DAV: 7 -0.765082097672E+03 0.13016E+01 -0.35886E+00 3168 0.407E+00 0.379E+00
DAV: 8 -0.765491928213E+03 -0.40983E+00 -0.79264E+00 2916 0.234E+00 0.659E+00
DAV: 9 -0.765083783607E+03 0.40814E+00 -0.36184E+00 3024 0.120E+00 0.231E+00
DAV: 10 -0.765753859242E+03 -0.67008E+00 -0.92243E+00 3168 0.120E+00 0.685E+00
DAV: 11 -0.765208362248E+03 0.54550E+00 -0.44133E-01 3348 0.747E-01 0.513E+00
DAV: 12 -0.765052256093E+03 0.15611E+00 -0.11349E+00 3132 0.598E-01 0.371E-01
DAV: 13 -0.765064583790E+03 -0.12328E-01 -0.13572E-02 2916 0.270E-01 0.507E-01
DAV: 14 -0.765071437185E+03 -0.68534E-02 -0.14049E-01 3060 0.134E-01 0.125E+00
DAV: 15 -0.765063512847E+03 0.79243E-02 -0.66028E-02 3240 0.130E-01 0.121E-01
DAV: 16 -0.765064384089E+03 -0.87124E-03 -0.76964E-03 3024 0.105E-01 0.348E-01
DAV: 17 -0.765064555216E+03 -0.17113E-03 -0.55192E-04 2880 0.510E-02 0.407E-01
DAV: 18 -0.765063853275E+03 0.70194E-03 -0.25677E-03 3672 0.374E-02 0.175E-01
DAV: 19 -0.765063764809E+03 0.88467E-04 -0.20479E-03 2916 0.308E-02 0.382E-02
DAV: 20 -0.765063783397E+03 -0.18589E-04 -0.93413E-05 2592 0.148E-02 0.564E-03
DAV: 21 -0.765063783372E+03 0.25088E-07 -0.12037E-05 2016 0.773E-03
41 T= 687. E= -.75537940E+03 F= -.76506378E+03 E0= -.76506348E+03 EK= 0.96844E+01 SP= 0.00E+00 SK= 0.00E+00
42 T= 676. E= -.76279556E+03 F= -.77231489E+03 E0= -.77231489E+03 EK= 0.95193E+01 SP= 0.00E+00 SK= 0.00E+00
43 T= 658. E= -.76351030E+03 F= -.77277458E+03 E0= -.77277458E+03 EK= 0.92643E+01 SP= 0.00E+00 SK= 0.00E+00
44 T= 608. E= -.76401981E+03 F= -.77259050E+03 E0= -.77259050E+03 EK= 0.85707E+01 SP= 0.00E+00 SK= 0.00E+00
45 T= 609. E= -.76460887E+03 F= -.77318813E+03 E0= -.77318813E+03 EK= 0.85793E+01 SP= 0.00E+00 SK= 0.00E+00
46 T= 607. E= -.76440776E+03 F= -.77296260E+03 E0= -.77296260E+03 EK= 0.85548E+01 SP= 0.00E+00 SK= 0.00E+00
47 T= 626. E= -.76464313E+03 F= -.77346976E+03 E0= -.77346976E+03 EK= 0.88266E+01 SP= 0.00E+00 SK= 0.00E+00
48 T= 628. E= -.76435419E+03 F= -.77320268E+03 E0= -.77320268E+03 EK= 0.88485E+01 SP= 0.00E+00 SK= 0.00E+00
49 T= 660. E= -.76518200E+03 F= -.77447543E+03 E0= -.77447543E+03 EK= 0.92934E+01 SP= 0.00E+00 SK= 0.00E+00
50 T= 649. E= -.76555297E+03 F= -.77469025E+03 E0= -.77469025E+03 EK= 0.91373E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733159811727E+03 0.31904E+02 -0.83678E+03 2592 0.189E+02
DAV: 2 -0.770703545167E+03 -0.37544E+02 -0.37516E+02 3024 0.351E+01
DAV: 3 -0.771127072135E+03 -0.42353E+00 -0.42345E+00 3096 0.395E+00
DAV: 4 -0.771137098837E+03 -0.10027E-01 -0.10026E-01 3132 0.561E-01 0.154E+01
DAV: 5 -0.767503709170E+03 0.36334E+01 -0.24753E+01 3024 0.668E+00 0.109E+01
DAV: 6 -0.766567415287E+03 0.93629E+00 -0.30815E+01 2880 0.468E+00 0.744E+00
DAV: 7 -0.765692198831E+03 0.87522E+00 -0.21897E+00 3096 0.355E+00 0.427E+00
DAV: 8 -0.765395567682E+03 0.29663E+00 -0.23207E+00 2880 0.210E+00 0.188E+00
DAV: 9 -0.765387801716E+03 0.77660E-02 -0.11210E-01 2952 0.695E-01 0.134E+00
DAV: 10 -0.765389372356E+03 -0.15706E-02 -0.86388E-02 3096 0.455E-01 0.138E+00
DAV: 11 -0.765408121006E+03 -0.18749E-01 -0.82833E-01 3168 0.672E-01 0.171E+00
DAV: 12 -0.765375274133E+03 0.32847E-01 -0.35813E-01 3204 0.415E-01 0.399E-01
DAV: 13 -0.765374845261E+03 0.42887E-03 -0.14499E-02 2880 0.147E-01 0.107E-01
DAV: 14 -0.765374835513E+03 0.97480E-05 -0.17262E-03 3312 0.766E-02 0.119E-01
DAV: 15 -0.765375058669E+03 -0.22316E-03 -0.84320E-03 3312 0.870E-02 0.228E-01
DAV: 16 -0.765374781671E+03 0.27700E-03 -0.98851E-03 3168 0.563E-02 0.144E-01
DAV: 17 -0.765374631463E+03 0.15021E-03 -0.16137E-03 3024 0.260E-02 0.149E-02
DAV: 18 -0.765374630370E+03 0.10929E-05 -0.12388E-05 2160 0.138E-02
51 T= 683. E= -.75575552E+03 F= -.76537463E+03 E0= -.76539106E+03 EK= 0.96191E+01 SP= 0.00E+00 SK= 0.00E+00
52 T= 686. E= -.76539994E+03 F= -.77506916E+03 E0= -.77506916E+03 EK= 0.96692E+01 SP= 0.00E+00 SK= 0.00E+00
53 T= 648. E= -.76597674E+03 F= -.77511164E+03 E0= -.77511164E+03 EK= 0.91349E+01 SP= 0.00E+00 SK= 0.00E+00
54 T= 609. E= -.76697137E+03 F= -.77554657E+03 E0= -.77554657E+03 EK= 0.85752E+01 SP= 0.00E+00 SK= 0.00E+00
55 T= 580. E= -.76755263E+03 F= -.77572676E+03 E0= -.77572676E+03 EK= 0.81741E+01 SP= 0.00E+00 SK= 0.00E+00
56 T= 587. E= -.76759254E+03 F= -.77585738E+03 E0= -.77585738E+03 EK= 0.82648E+01 SP= 0.00E+00 SK= 0.00E+00
57 T= 619. E= -.76704564E+03 F= -.77577151E+03 E0= -.77577151E+03 EK= 0.87259E+01 SP= 0.00E+00 SK= 0.00E+00
58 T= 604. E= -.76685996E+03 F= -.77537229E+03 E0= -.77537229E+03 EK= 0.85123E+01 SP= 0.00E+00 SK= 0.00E+00
59 T= 601. E= -.76755460E+03 F= -.77602432E+03 E0= -.77602432E+03 EK= 0.84697E+01 SP= 0.00E+00 SK= 0.00E+00
60 T= 585. E= -.76803289E+03 F= -.77628135E+03 E0= -.77628135E+03 EK= 0.82485E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.736316009652E+03 0.29059E+02 -0.83575E+03 2592 0.189E+02
DAV: 2 -0.772415064401E+03 -0.36099E+02 -0.36066E+02 2880 0.343E+01
DAV: 3 -0.772886665659E+03 -0.47160E+00 -0.47144E+00 3168 0.412E+00
DAV: 4 -0.772898049098E+03 -0.11383E-01 -0.11382E-01 3024 0.583E-01 0.160E+01
DAV: 5 -0.768149912290E+03 0.47481E+01 -0.10467E+01 3024 0.710E+00 0.883E+00
DAV: 6 -0.768429381376E+03 -0.27947E+00 -0.25965E+01 3348 0.644E+00 0.816E+00
DAV: 7 -0.767065433667E+03 0.13639E+01 -0.25771E+00 2916 0.315E+00 0.411E+00
DAV: 8 -0.766993385733E+03 0.72048E-01 -0.23224E+00 2988 0.218E+00 0.268E+00
DAV: 9 -0.766976600615E+03 0.16785E-01 -0.88254E-01 3204 0.118E+00 0.128E+00
DAV: 10 -0.766964436526E+03 0.12164E-01 -0.18406E-01 3204 0.733E-01 0.804E-01
DAV: 11 -0.766961154813E+03 0.32817E-02 -0.10551E-01 3204 0.461E-01 0.708E-01
DAV: 12 -0.766955946091E+03 0.52087E-02 -0.44742E-02 3492 0.328E-01 0.266E-01
DAV: 13 -0.766955458159E+03 0.48793E-03 -0.10871E-02 3312 0.184E-01 0.170E-01
DAV: 14 -0.766955085744E+03 0.37242E-03 -0.42849E-03 3348 0.129E-01 0.109E-01
DAV: 15 -0.766955053627E+03 0.32117E-04 -0.14033E-03 3348 0.820E-02 0.132E-01
DAV: 16 -0.766954841234E+03 0.21239E-03 -0.27907E-03 3384 0.767E-02 0.573E-02
DAV: 17 -0.766954794740E+03 0.46494E-04 -0.54816E-04 3276 0.463E-02 0.183E-02
DAV: 18 -0.766954792640E+03 0.20996E-05 -0.90683E-05 3168 0.204E-02
61 T= 568. E= -.75894628E+03 F= -.76695479E+03 E0= -.76697848E+03 EK= 0.80085E+01 SP= 0.00E+00 SK= 0.00E+00
62 T= 562. E= -.76883843E+03 F= -.77675946E+03 E0= -.77675946E+03 EK= 0.79210E+01 SP= 0.00E+00 SK= 0.00E+00
63 T= 565. E= -.76846965E+03 F= -.77642535E+03 E0= -.77642535E+03 EK= 0.79557E+01 SP= 0.00E+00 SK= 0.00E+00
64 T= 553. E= -.76868969E+03 F= -.77648137E+03 E0= -.77648137E+03 EK= 0.77917E+01 SP= 0.00E+00 SK= 0.00E+00
65 T= 548. E= -.76861701E+03 F= -.77633565E+03 E0= -.77633565E+03 EK= 0.77186E+01 SP= 0.00E+00 SK= 0.00E+00
66 T= 577. E= -.76855086E+03 F= -.77668159E+03 E0= -.77668159E+03 EK= 0.81307E+01 SP= 0.00E+00 SK= 0.00E+00
67 T= 590. E= -.76838182E+03 F= -.77669921E+03 E0= -.77669921E+03 EK= 0.83174E+01 SP= 0.00E+00 SK= 0.00E+00
68 T= 627. E= -.76821449E+03 F= -.77705148E+03 E0= -.77705148E+03 EK= 0.88370E+01 SP= 0.00E+00 SK= 0.00E+00
69 T= 638. E= -.76818355E+03 F= -.77717727E+03 E0= -.77717727E+03 EK= 0.89937E+01 SP= 0.00E+00 SK= 0.00E+00
70 T= 645. E= -.76804934E+03 F= -.77713391E+03 E0= -.77713391E+03 EK= 0.90846E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742777619887E+03 0.24177E+02 -0.69738E+03 2592 0.173E+02
DAV: 2 -0.770158193285E+03 -0.27381E+02 -0.27363E+02 3168 0.300E+01
DAV: 3 -0.770461803549E+03 -0.30361E+00 -0.30356E+00 3168 0.331E+00
DAV: 4 -0.770469969136E+03 -0.81656E-02 -0.81646E-02 3168 0.491E-01 0.164E+01
DAV: 5 -0.767078230707E+03 0.33917E+01 -0.41360E+01 3672 0.917E+00 0.929E+00
DAV: 6 -0.765654465256E+03 0.14238E+01 -0.69885E+00 3888 0.571E+00 0.620E+00
DAV: 7 -0.765620956694E+03 0.33509E-01 -0.95641E+00 2988 0.383E+00 0.561E+00
DAV: 8 -0.765571480970E+03 0.49476E-01 -0.77876E+00 3024 0.237E+00 0.881E+00
DAV: 9 -0.765370127872E+03 0.20135E+00 -0.21320E+01 3888 0.343E+00 0.263E+00
DAV: 10 -0.765325370236E+03 0.44758E-01 -0.51779E-01 3024 0.115E+00 0.205E+00
DAV: 11 -0.765283744935E+03 0.41625E-01 -0.25144E-01 3600 0.644E-01 0.174E+00
DAV: 12 -0.765266023566E+03 0.17721E-01 -0.13613E-01 3060 0.454E-01 0.158E+00
DAV: 13 -0.765213305019E+03 0.52719E-01 -0.45297E-02 4032 0.574E-01 0.111E+00
DAV: 14 -0.765195056206E+03 0.18249E-01 -0.16510E-02 2988 0.297E-01 0.103E+00
DAV: 15 -0.765181306776E+03 0.13749E-01 -0.49557E-03 3132 0.172E-01 0.103E+00
DAV: 16 -0.765161462726E+03 0.19844E-01 -0.51067E-03 3528 0.210E-01 0.104E+00
DAV: 17 -0.765145605904E+03 0.15857E-01 -0.36000E-03 3132 0.187E-01 0.942E-01
DAV: 18 -0.765140568975E+03 0.50369E-02 -0.23012E-01 4176 0.517E-01 0.117E+00
DAV: 19 -0.765136412061E+03 0.41569E-02 -0.59591E-03 2880 0.155E-01 0.876E-01
DAV: 20 -0.765136256596E+03 0.15547E-03 -0.13067E-04 3168 0.211E-02 0.876E-01
DAV: 21 -0.765132509904E+03 0.37467E-02 -0.77408E-04 3420 0.620E-02 0.533E-01
DAV: 22 -0.765132120466E+03 0.38944E-03 -0.40978E-02 3024 0.161E-01 0.393E-01
DAV: 23 -0.765131868056E+03 0.25241E-03 -0.14571E-03 2988 0.882E-02 0.306E-01
DAV: 24 -0.765131444147E+03 0.42391E-03 -0.55913E-04 3024 0.430E-02 0.232E-01
DAV: 25 -0.765131296375E+03 0.14777E-03 -0.33447E-04 3168 0.282E-02 0.196E-01
DAV: 26 -0.765131311283E+03 -0.14908E-04 -0.61775E-05 3024 0.162E-02 0.200E-01
DAV: 27 -0.765131328333E+03 -0.17050E-04 -0.16965E-05 2268 0.110E-02 0.209E-01
DAV: 28 -0.765131346123E+03 -0.17790E-04 -0.15076E-05 1872 0.861E-03 0.219E-01
DAV: 29 -0.765131356671E+03 -0.10548E-04 -0.31066E-06 1728 0.378E-03 0.225E-01
DAV: 30 -0.765131371664E+03 -0.14993E-04 -0.31932E-06 1728 0.387E-03 0.233E-01
DAV: 31 -0.765131362983E+03 0.86811E-05 -0.59303E-07 1728 0.176E-03
71 T= 617. E= -.75643696E+03 F= -.76513136E+03 E0= -.76513113E+03 EK= 0.86944E+01 SP= 0.00E+00 SK= 0.00E+00
72 T= 587. E= -.75936912E+03 F= -.76764003E+03 E0= -.76764003E+03 EK= 0.82709E+01 SP= 0.00E+00 SK= 0.00E+00
73 T= 576. E= -.75991940E+03 F= -.76802840E+03 E0= -.76802840E+03 EK= 0.81090E+01 SP= 0.00E+00 SK= 0.00E+00
74 T= 584. E= -.76055021E+03 F= -.76877141E+03 E0= -.76877141E+03 EK= 0.82212E+01 SP= 0.00E+00 SK= 0.00E+00
75 T= 611. E= -.76093746E+03 F= -.76954711E+03 E0= -.76954711E+03 EK= 0.86096E+01 SP= 0.00E+00 SK= 0.00E+00
76 T= 639. E= -.76157206E+03 F= -.77057917E+03 E0= -.77057917E+03 EK= 0.90071E+01 SP= 0.00E+00 SK= 0.00E+00
77 T= 633. E= -.76173780E+03 F= -.77066009E+03 E0= -.77066009E+03 EK= 0.89223E+01 SP= 0.00E+00 SK= 0.00E+00
78 T= 629. E= -.76192202E+03 F= -.77078898E+03 E0= -.77078898E+03 EK= 0.88670E+01 SP= 0.00E+00 SK= 0.00E+00
79 T= 663. E= -.76170952E+03 F= -.77104621E+03 E0= -.77104621E+03 EK= 0.93367E+01 SP= 0.00E+00 SK= 0.00E+00
80 T= 704. E= -.76169548E+03 F= -.77162029E+03 E0= -.77162029E+03 EK= 0.99248E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745259487990E+03 0.19872E+02 -0.72751E+03 2592 0.176E+02
DAV: 2 -0.774608364879E+03 -0.29349E+02 -0.29331E+02 3096 0.313E+01
DAV: 3 -0.774929769766E+03 -0.32140E+00 -0.32134E+00 3096 0.343E+00
DAV: 4 -0.774938057429E+03 -0.82877E-02 -0.82867E-02 3132 0.506E-01 0.169E+01
DAV: 5 -0.769949996476E+03 0.49881E+01 -0.76855E+00 3024 0.691E+00 0.861E+00
DAV: 6 -0.769054925478E+03 0.89507E+00 -0.62713E+00 3168 0.536E+00 0.359E+00
DAV: 7 -0.769084922075E+03 -0.29997E-01 -0.31064E+00 3024 0.235E+00 0.318E+00
DAV: 8 -0.769011850311E+03 0.73072E-01 -0.82911E-01 3024 0.117E+00 0.144E+00
DAV: 9 -0.769002362023E+03 0.94883E-02 -0.70789E-02 3492 0.739E-01 0.678E-01
DAV: 10 -0.768997035116E+03 0.53269E-02 -0.37176E-02 3312 0.588E-01 0.614E-01
DAV: 11 -0.768992908211E+03 0.41269E-02 -0.18780E-02 3240 0.289E-01 0.209E-01
DAV: 12 -0.768992182714E+03 0.72550E-03 -0.42374E-03 3168 0.181E-01 0.109E-01
DAV: 13 -0.768991787713E+03 0.39500E-03 -0.11046E-03 3960 0.136E-01 0.693E-02
DAV: 14 -0.768991489765E+03 0.29795E-03 -0.47883E-04 3384 0.115E-01 0.288E-02
DAV: 15 -0.768991415415E+03 0.74350E-04 -0.33416E-04 3240 0.736E-02 0.212E-02
DAV: 16 -0.768991417042E+03 -0.16273E-05 -0.17535E-04 3168 0.331E-02 0.243E-02
DAV: 17 -0.768991415190E+03 0.18525E-05 -0.11264E-05 1908 0.737E-03
81 T= 657. E= -.75973609E+03 F= -.76899142E+03 E0= -.76900309E+03 EK= 0.92553E+01 SP= 0.00E+00 SK= 0.00E+00
82 T= 620. E= -.76280509E+03 F= -.77154060E+03 E0= -.77154060E+03 EK= 0.87355E+01 SP= 0.00E+00 SK= 0.00E+00
83 T= 602. E= -.76274485E+03 F= -.77123353E+03 E0= -.77123353E+03 EK= 0.84887E+01 SP= 0.00E+00 SK= 0.00E+00
84 T= 597. E= -.76290056E+03 F= -.77130844E+03 E0= -.77130844E+03 EK= 0.84079E+01 SP= 0.00E+00 SK= 0.00E+00
85 T= 569. E= -.76368357E+03 F= -.77170033E+03 E0= -.77170033E+03 EK= 0.80168E+01 SP= 0.00E+00 SK= 0.00E+00
86 T= 561. E= -.76410392E+03 F= -.77201250E+03 E0= -.77201250E+03 EK= 0.79086E+01 SP= 0.00E+00 SK= 0.00E+00
87 T= 551. E= -.76411807E+03 F= -.77188111E+03 E0= -.77188111E+03 EK= 0.77630E+01 SP= 0.00E+00 SK= 0.00E+00
88 T= 552. E= -.76417263E+03 F= -.77194764E+03 E0= -.77194764E+03 EK= 0.77750E+01 SP= 0.00E+00 SK= 0.00E+00
89 T= 548. E= -.76428479E+03 F= -.77200790E+03 E0= -.77200790E+03 EK= 0.77231E+01 SP= 0.00E+00 SK= 0.00E+00
90 T= 532. E= -.76419345E+03 F= -.77168836E+03 E0= -.77168836E+03 EK= 0.74949E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746005563821E+03 0.22986E+02 -0.69788E+03 2592 0.172E+02
DAV: 2 -0.773595223499E+03 -0.27590E+02 -0.27574E+02 3168 0.299E+01
DAV: 3 -0.773903868642E+03 -0.30865E+00 -0.30858E+00 3132 0.335E+00
DAV: 4 -0.773912490096E+03 -0.86215E-02 -0.86205E-02 3204 0.493E-01 0.153E+01
DAV: 5 -0.770086630196E+03 0.38259E+01 -0.14424E+01 3060 0.665E+00 0.934E+00
DAV: 6 -0.769831435176E+03 0.25520E+00 -0.22991E+01 3168 0.479E+00 0.729E+00
DAV: 7 -0.768902424984E+03 0.92901E+00 -0.27363E+00 2952 0.297E+00 0.328E+00
DAV: 8 -0.768837716242E+03 0.64709E-01 -0.19549E+00 2880 0.215E+00 0.195E+00
DAV: 9 -0.768821154878E+03 0.16561E-01 -0.30785E-01 3132 0.749E-01 0.927E-01
DAV: 10 -0.768827156371E+03 -0.60015E-02 -0.12632E-01 2952 0.414E-01 0.952E-01
DAV: 11 -0.768819773858E+03 0.73825E-02 -0.23564E-01 3024 0.423E-01 0.546E-01
DAV: 12 -0.768816223712E+03 0.35501E-02 -0.48340E-02 3132 0.221E-01 0.153E-01
DAV: 13 -0.768816082334E+03 0.14138E-03 -0.32297E-03 2952 0.850E-02 0.585E-02
DAV: 14 -0.768816032482E+03 0.49852E-04 -0.17661E-04 3168 0.476E-02 0.273E-02
DAV: 15 -0.768816026113E+03 0.63688E-05 -0.41386E-04 3168 0.480E-02 0.488E-02
DAV: 16 -0.768815994230E+03 0.31884E-04 -0.23953E-04 3024 0.288E-02 0.133E-02
DAV: 17 -0.768815993792E+03 0.43711E-06 -0.19437E-05 1872 0.892E-03
91 T= 522. E= -.76146530E+03 F= -.76881599E+03 E0= -.76881989E+03 EK= 0.73507E+01 SP= 0.00E+00 SK= 0.00E+00
92 T= 546. E= -.76416788E+03 F= -.77185887E+03 E0= -.77185887E+03 EK= 0.76910E+01 SP= 0.00E+00 SK= 0.00E+00
93 T= 548. E= -.76411864E+03 F= -.77184347E+03 E0= -.77184347E+03 EK= 0.77248E+01 SP= 0.00E+00 SK= 0.00E+00
94 T= 574. E= -.76421022E+03 F= -.77229255E+03 E0= -.77229255E+03 EK= 0.80823E+01 SP= 0.00E+00 SK= 0.00E+00
95 T= 580. E= -.76446550E+03 F= -.77263591E+03 E0= -.77263591E+03 EK= 0.81704E+01 SP= 0.00E+00 SK= 0.00E+00
96 T= 588. E= -.76455185E+03 F= -.77283621E+03 E0= -.77283621E+03 EK= 0.82844E+01 SP= 0.00E+00 SK= 0.00E+00
97 T= 617. E= -.76426687E+03 F= -.77295882E+03 E0= -.77295882E+03 EK= 0.86919E+01 SP= 0.00E+00 SK= 0.00E+00
98 T= 615. E= -.76408740E+03 F= -.77275493E+03 E0= -.77275493E+03 EK= 0.86675E+01 SP= 0.00E+00 SK= 0.00E+00
99 T= 605. E= -.76433257E+03 F= -.77285112E+03 E0= -.77285112E+03 EK= 0.85186E+01 SP= 0.00E+00 SK= 0.00E+00
100 T= 630. E= -.76422986E+03 F= -.77310476E+03 E0= -.77310476E+03 EK= 0.88749E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745317079863E+03 0.23499E+02 -0.74555E+03 2592 0.178E+02
DAV: 2 -0.775256428158E+03 -0.29939E+02 -0.29922E+02 3024 0.314E+01
DAV: 3 -0.775582778997E+03 -0.32635E+00 -0.32629E+00 3096 0.346E+00
DAV: 4 -0.775591464464E+03 -0.86855E-02 -0.86843E-02 3132 0.511E-01 0.154E+01
DAV: 5 -0.771221095768E+03 0.43704E+01 -0.97714E+00 3096 0.647E+00 0.848E+00
DAV: 6 -0.771099931149E+03 0.12116E+00 -0.18697E+01 3024 0.490E+00 0.716E+00
DAV: 7 -0.770174763448E+03 0.92517E+00 -0.47289E+00 3024 0.286E+00 0.251E+00
DAV: 8 -0.770170266999E+03 0.44964E-02 -0.44782E-01 3132 0.140E+00 0.147E+00
DAV: 9 -0.770167212311E+03 0.30547E-02 -0.17538E-01 3204 0.646E-01 0.856E-01
DAV: 10 -0.770160139130E+03 0.70732E-02 -0.12217E-01 3060 0.468E-01 0.394E-01
DAV: 11 -0.770157869610E+03 0.22695E-02 -0.36160E-02 3132 0.273E-01 0.190E-01
DAV: 12 -0.770157391832E+03 0.47778E-03 -0.48912E-03 3168 0.136E-01 0.113E-01
DAV: 13 -0.770157240280E+03 0.15155E-03 -0.46763E-04 3168 0.607E-02 0.753E-02
DAV: 14 -0.770156943400E+03 0.29688E-03 -0.69790E-04 3312 0.116E-01 0.251E-02
DAV: 15 -0.770156928532E+03 0.14869E-04 -0.30127E-04 3168 0.492E-02 0.232E-02
DAV: 16 -0.770156928000E+03 0.53231E-06 -0.12099E-04 3168 0.258E-02 0.176E-02
DAV: 17 -0.770156924678E+03 0.33215E-05 -0.16710E-05 2160 0.973E-03
101 T= 648. E= -.76102912E+03 F= -.77015692E+03 E0= -.77016235E+03 EK= 0.91278E+01 SP= 0.00E+00 SK= 0.00E+00
102 T= 631. E= -.76391649E+03 F= -.77280505E+03 E0= -.77280505E+03 EK= 0.88886E+01 SP= 0.00E+00 SK= 0.00E+00
103 T= 624. E= -.76380708E+03 F= -.77260519E+03 E0= -.77260519E+03 EK= 0.87981E+01 SP= 0.00E+00 SK= 0.00E+00
104 T= 587. E= -.76451202E+03 F= -.77278722E+03 E0= -.77278722E+03 EK= 0.82752E+01 SP= 0.00E+00 SK= 0.00E+00
105 T= 532. E= -.76531809E+03 F= -.77281843E+03 E0= -.77281843E+03 EK= 0.75003E+01 SP= 0.00E+00 SK= 0.00E+00
106 T= 527. E= -.76533037E+03 F= -.77275957E+03 E0= -.77275957E+03 EK= 0.74292E+01 SP= 0.00E+00 SK= 0.00E+00
107 T= 564. E= -.76527745E+03 F= -.77322170E+03 E0= -.77322170E+03 EK= 0.79443E+01 SP= 0.00E+00 SK= 0.00E+00
108 T= 565. E= -.76528921E+03 F= -.77324705E+03 E0= -.77324705E+03 EK= 0.79578E+01 SP= 0.00E+00 SK= 0.00E+00
109 T= 562. E= -.76559659E+03 F= -.77350862E+03 E0= -.77350862E+03 EK= 0.79120E+01 SP= 0.00E+00 SK= 0.00E+00
110 T= 573. E= -.76523978E+03 F= -.77331522E+03 E0= -.77331522E+03 EK= 0.80754E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748750016433E+03 0.21407E+02 -0.68940E+03 2592 0.171E+02
DAV: 2 -0.774836507080E+03 -0.26086E+02 -0.26074E+02 3168 0.294E+01
DAV: 3 -0.775117094529E+03 -0.28059E+00 -0.28054E+00 3168 0.315E+00
DAV: 4 -0.775124398652E+03 -0.73041E-02 -0.73031E-02 3168 0.472E-01 0.149E+01
DAV: 5 -0.771725963213E+03 0.33984E+01 -0.18753E+01 3240 0.702E+00 0.917E+00
DAV: 6 -0.771151871337E+03 0.57409E+00 -0.18682E+01 3384 0.474E+00 0.660E+00
DAV: 7 -0.770456011858E+03 0.69586E+00 -0.30229E+00 3024 0.291E+00 0.228E+00
DAV: 8 -0.770468127661E+03 -0.12116E-01 -0.74221E-01 3168 0.145E+00 0.142E+00
DAV: 9 -0.770464261367E+03 0.38663E-02 -0.14187E-01 3024 0.548E-01 0.965E-01
DAV: 10 -0.770461166752E+03 0.30946E-02 -0.12242E-01 3132 0.469E-01 0.663E-01
DAV: 11 -0.770458490900E+03 0.26759E-02 -0.92357E-02 3420 0.340E-01 0.367E-01
DAV: 12 -0.770457459805E+03 0.10311E-02 -0.35208E-02 3384 0.220E-01 0.217E-01
DAV: 13 -0.770456987125E+03 0.47268E-03 -0.77685E-03 3060 0.972E-02 0.757E-02
DAV: 14 -0.770456968809E+03 0.18316E-04 -0.76669E-04 3168 0.348E-02 0.542E-02
DAV: 15 -0.770456908584E+03 0.60226E-04 -0.21555E-04 3168 0.516E-02 0.290E-02
DAV: 16 -0.770456894112E+03 0.14472E-04 -0.96200E-05 3240 0.305E-02 0.179E-02
DAV: 17 -0.770456892386E+03 0.17262E-05 -0.54737E-05 2952 0.201E-02
111 T= 600. E= -.76200855E+03 F= -.77045689E+03 E0= -.77047084E+03 EK= 0.84483E+01 SP= 0.00E+00 SK= 0.00E+00
112 T= 593. E= -.76457432E+03 F= -.77292304E+03 E0= -.77292304E+03 EK= 0.83487E+01 SP= 0.00E+00 SK= 0.00E+00
113 T= 575. E= -.76460225E+03 F= -.77270872E+03 E0= -.77270872E+03 EK= 0.81065E+01 SP= 0.00E+00 SK= 0.00E+00
114 T= 536. E= -.76476916E+03 F= -.77231535E+03 E0= -.77231535E+03 EK= 0.75462E+01 SP= 0.00E+00 SK= 0.00E+00
115 T= 546. E= -.76496123E+03 F= -.77265441E+03 E0= -.77265441E+03 EK= 0.76932E+01 SP= 0.00E+00 SK= 0.00E+00
116 T= 560. E= -.76476531E+03 F= -.77264994E+03 E0= -.77264994E+03 EK= 0.78846E+01 SP= 0.00E+00 SK= 0.00E+00
117 T= 567. E= -.76488818E+03 F= -.77287016E+03 E0= -.77287016E+03 EK= 0.79820E+01 SP= 0.00E+00 SK= 0.00E+00
118 T= 528. E= -.76508576E+03 F= -.77252406E+03 E0= -.77252406E+03 EK= 0.74383E+01 SP= 0.00E+00 SK= 0.00E+00
119 T= 519. E= -.76546015E+03 F= -.77277941E+03 E0= -.77277941E+03 EK= 0.73193E+01 SP= 0.00E+00 SK= 0.00E+00
120 T= 511. E= -.76499153E+03 F= -.77218676E+03 E0= -.77218676E+03 EK= 0.71952E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747125790327E+03 0.23331E+02 -0.67695E+03 2592 0.170E+02
DAV: 2 -0.773577885531E+03 -0.26452E+02 -0.26442E+02 3096 0.295E+01
DAV: 3 -0.773866415795E+03 -0.28853E+00 -0.28849E+00 3168 0.322E+00
DAV: 4 -0.773874181633E+03 -0.77658E-02 -0.77650E-02 3168 0.478E-01 0.149E+01
DAV: 5 -0.770081550010E+03 0.37926E+01 -0.14035E+01 3204 0.744E+00 0.860E+00
DAV: 6 -0.769746428362E+03 0.33512E+00 -0.18177E+01 2952 0.477E+00 0.703E+00
DAV: 7 -0.768898493620E+03 0.84793E+00 -0.51900E+00 2988 0.312E+00 0.372E+00
DAV: 8 -0.768906212419E+03 -0.77188E-02 -0.14446E+00 3456 0.194E+00 0.191E+00
DAV: 9 -0.768880632334E+03 0.25580E-01 -0.29541E-01 3204 0.949E-01 0.135E+00
DAV: 10 -0.768850092208E+03 0.30540E-01 -0.21391E-01 3312 0.841E-01 0.691E-01
DAV: 11 -0.768846541904E+03 0.35503E-02 -0.80303E-02 3168 0.424E-01 0.372E-01
DAV: 12 -0.768846474446E+03 0.67457E-04 -0.27866E-02 3024 0.212E-01 0.344E-01
DAV: 13 -0.768845228155E+03 0.12463E-02 -0.16211E-02 3276 0.171E-01 0.156E-01
DAV: 14 -0.768844886994E+03 0.34116E-03 -0.16144E-03 3168 0.969E-02 0.800E-02
DAV: 15 -0.768844799191E+03 0.87803E-04 -0.55073E-04 3420 0.698E-02 0.627E-02
DAV: 16 -0.768844748166E+03 0.51025E-04 -0.32744E-04 3420 0.479E-02 0.324E-02
DAV: 17 -0.768844736109E+03 0.12057E-04 -0.60122E-05 3168 0.219E-02 0.233E-02
DAV: 18 -0.768844724785E+03 0.11323E-04 -0.26529E-05 2160 0.176E-02 0.605E-03
DAV: 19 -0.768844725988E+03 -0.12029E-05 -0.17765E-05 2052 0.127E-02
121 T= 486. E= -.76199346E+03 F= -.76884473E+03 E0= -.76884727E+03 EK= 0.68513E+01 SP= 0.00E+00 SK= 0.00E+00
122 T= 463. E= -.76376342E+03 F= -.77029335E+03 E0= -.77029335E+03 EK= 0.65299E+01 SP= 0.00E+00 SK= 0.00E+00
123 T= 523. E= -.76381242E+03 F= -.77117553E+03 E0= -.77117553E+03 EK= 0.73631E+01 SP= 0.00E+00 SK= 0.00E+00
124 T= 550. E= -.76368921E+03 F= -.77143763E+03 E0= -.77143763E+03 EK= 0.77484E+01 SP= 0.00E+00 SK= 0.00E+00
125 T= 599. E= -.76355571E+03 F= -.77200161E+03 E0= -.77200161E+03 EK= 0.84459E+01 SP= 0.00E+00 SK= 0.00E+00
126 T= 632. E= -.76342192E+03 F= -.77232386E+03 E0= -.77232386E+03 EK= 0.89019E+01 SP= 0.00E+00 SK= 0.00E+00
127 T= 625. E= -.76339234E+03 F= -.77220363E+03 E0= -.77220363E+03 EK= 0.88113E+01 SP= 0.00E+00 SK= 0.00E+00
128 T= 588. E= -.76375691E+03 F= -.77203465E+03 E0= -.77203465E+03 EK= 0.82777E+01 SP= 0.00E+00 SK= 0.00E+00
129 T= 559. E= -.76385755E+03 F= -.77172943E+03 E0= -.77172943E+03 EK= 0.78719E+01 SP= 0.00E+00 SK= 0.00E+00
130 T= 573. E= -.76366037E+03 F= -.77173311E+03 E0= -.77173311E+03 EK= 0.80727E+01 SP= 0.00E+00 SK= 0.00E+00
131 T= 561. E= -.76343770E+03 F= -.77134757E+03 E0= -.77134757E+03 EK= 0.79099E+01 SP= 0.00E+00 SK= 0.00E+00
132 T= 581. E= -.76357970E+03 F= -.77176616E+03 E0= -.77176616E+03 EK= 0.81865E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727803332729E+03 0.41041E+02 -0.10114E+04 2592 0.207E+02
DAV: 2 -0.776891484564E+03 -0.49088E+02 -0.49052E+02 3132 0.398E+01
DAV: 3 -0.777395804788E+03 -0.50432E+00 -0.50418E+00 3168 0.433E+00
DAV: 4 -0.777405403214E+03 -0.95984E-02 -0.95971E-02 3096 0.577E-01 0.168E+01
DAV: 5 -0.773445066696E+03 0.39603E+01 -0.32336E+01 3060 0.742E+00 0.111E+01
DAV: 6 -0.772025331857E+03 0.14197E+01 -0.26605E+01 2880 0.493E+00 0.845E+00
DAV: 7 -0.770700259306E+03 0.13251E+01 -0.42228E+00 3096 0.386E+00 0.230E+00
DAV: 8 -0.770731761308E+03 -0.31502E-01 -0.94185E-01 3168 0.210E+00 0.212E+00
DAV: 9 -0.770743184643E+03 -0.11423E-01 -0.96390E-01 3060 0.783E-01 0.245E+00
DAV: 10 -0.770951170093E+03 -0.20799E+00 -0.46145E+00 3348 0.117E+00 0.476E+00
DAV: 11 -0.770691417178E+03 0.25975E+00 -0.16105E+00 3132 0.817E-01 0.471E-01
DAV: 12 -0.770708923580E+03 -0.17506E-01 -0.17679E-01 2880 0.402E-01 0.156E+00
DAV: 13 -0.770699792408E+03 0.91312E-02 -0.43093E-01 3132 0.396E-01 0.113E+00
DAV: 14 -0.770693496028E+03 0.62964E-02 -0.13152E-01 3168 0.244E-01 0.365E-01
DAV: 15 -0.770692694121E+03 0.80191E-03 -0.13396E-02 3168 0.110E-01 0.124E-01
DAV: 16 -0.770692445610E+03 0.24851E-03 -0.46783E-04 3816 0.124E-01 0.961E-02
DAV: 17 -0.770692352277E+03 0.93333E-04 -0.66532E-04 3168 0.775E-02 0.289E-02
DAV: 18 -0.770692378059E+03 -0.25782E-04 -0.22565E-04 3096 0.282E-02 0.540E-02
DAV: 19 -0.770692361607E+03 0.16451E-04 -0.92666E-05 2016 0.737E-03 0.215E-02
DAV: 20 -0.770692362218E+03 -0.61062E-06 -0.18280E-05 2016 0.749E-03
133 T= 618. E= -.76198300E+03 F= -.77069236E+03 E0= -.77070712E+03 EK= 0.87094E+01 SP= 0.00E+00 SK= 0.00E+00
134 T= 610. E= -.76295224E+03 F= -.77154044E+03 E0= -.77154044E+03 EK= 0.85882E+01 SP= 0.00E+00 SK= 0.00E+00
135 T= 563. E= -.76321680E+03 F= -.77114655E+03 E0= -.77114655E+03 EK= 0.79298E+01 SP= 0.00E+00 SK= 0.00E+00
136 T= 580. E= -.76314004E+03 F= -.77131484E+03 E0= -.77131484E+03 EK= 0.81748E+01 SP= 0.00E+00 SK= 0.00E+00
137 T= 615. E= -.76286655E+03 F= -.77153578E+03 E0= -.77153578E+03 EK= 0.86692E+01 SP= 0.00E+00 SK= 0.00E+00
138 T= 632. E= -.76305123E+03 F= -.77196121E+03 E0= -.77196121E+03 EK= 0.89100E+01 SP= 0.00E+00 SK= 0.00E+00
139 T= 678. E= -.76318043E+03 F= -.77273719E+03 E0= -.77273719E+03 EK= 0.95568E+01 SP= 0.00E+00 SK= 0.00E+00
140 T= 664. E= -.76332613E+03 F= -.77268549E+03 E0= -.77268549E+03 EK= 0.93594E+01 SP= 0.00E+00 SK= 0.00E+00
141 T= 661. E= -.76296884E+03 F= -.77228647E+03 E0= -.77228647E+03 EK= 0.93176E+01 SP= 0.00E+00 SK= 0.00E+00
142 T= 637. E= -.76244752E+03 F= -.77142946E+03 E0= -.77142946E+03 EK= 0.89819E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739828617259E+03 0.30864E+02 -0.82600E+03 2592 0.187E+02
DAV: 2 -0.775631899646E+03 -0.35803E+02 -0.35783E+02 3276 0.342E+01
DAV: 3 -0.775978576878E+03 -0.34668E+00 -0.34662E+00 3168 0.358E+00
DAV: 4 -0.775986258133E+03 -0.76813E-02 -0.76805E-02 3204 0.496E-01 0.158E+01
DAV: 5 -0.771006600395E+03 0.49797E+01 -0.62301E+00 3024 0.643E+00 0.833E+00
DAV: 6 -0.770849395722E+03 0.15720E+00 -0.17560E+01 3060 0.591E+00 0.722E+00
DAV: 7 -0.769973501069E+03 0.87589E+00 -0.38166E+00 3024 0.252E+00 0.301E+00
DAV: 8 -0.769952460269E+03 0.21041E-01 -0.38846E-01 2952 0.110E+00 0.196E+00
DAV: 9 -0.770010333576E+03 -0.57873E-01 -0.10633E+00 3528 0.952E-01 0.316E+00
DAV: 10 -0.769998925916E+03 0.11408E-01 -0.22417E+00 3168 0.672E-01 0.276E+00
DAV: 11 -0.769941869600E+03 0.57056E-01 -0.36078E-01 3024 0.362E-01 0.478E-01
DAV: 12 -0.769943214603E+03 -0.13450E-02 -0.59184E-02 2988 0.222E-01 0.526E-01
DAV: 13 -0.769941872581E+03 0.13420E-02 -0.64742E-03 3096 0.108E-01 0.230E-01
DAV: 14 -0.769941533496E+03 0.33908E-03 -0.77381E-04 3168 0.969E-02 0.144E-01
DAV: 15 -0.769941583127E+03 -0.49631E-04 -0.61638E-03 3024 0.559E-02 0.177E-01
DAV: 16 -0.769941397492E+03 0.18563E-03 -0.14067E-03 3312 0.352E-02 0.331E-02
DAV: 17 -0.769941410957E+03 -0.13465E-04 -0.50751E-05 2592 0.114E-02 0.489E-02
DAV: 18 -0.769941406151E+03 0.48059E-05 -0.49490E-04 2016 0.125E-02 0.440E-02
DAV: 19 -0.769941394513E+03 0.11638E-04 -0.11002E-04 2088 0.855E-03 0.405E-03
DAV: 20 -0.769941395317E+03 -0.80403E-06 -0.50639E-06 1728 0.348E-03
143 T= 592. E= -.76160009E+03 F= -.76994140E+03 E0= -.76995712E+03 EK= 0.83413E+01 SP= 0.00E+00 SK= 0.00E+00
144 T= 555. E= -.76292238E+03 F= -.77074704E+03 E0= -.77074704E+03 EK= 0.78247E+01 SP= 0.00E+00 SK= 0.00E+00
145 T= 595. E= -.76337593E+03 F= -.77176276E+03 E0= -.77176276E+03 EK= 0.83868E+01 SP= 0.00E+00 SK= 0.00E+00
146 T= 593. E= -.76342767E+03 F= -.77178468E+03 E0= -.77178468E+03 EK= 0.83570E+01 SP= 0.00E+00 SK= 0.00E+00
147 T= 594. E= -.76355085E+03 F= -.77192449E+03 E0= -.77192449E+03 EK= 0.83736E+01 SP= 0.00E+00 SK= 0.00E+00
148 T= 634. E= -.76341685E+03 F= -.77235244E+03 E0= -.77235244E+03 EK= 0.89356E+01 SP= 0.00E+00 SK= 0.00E+00
149 T= 641. E= -.76316386E+03 F= -.77219720E+03 E0= -.77219720E+03 EK= 0.90333E+01 SP= 0.00E+00 SK= 0.00E+00
150 T= 625. E= -.76362497E+03 F= -.77242601E+03 E0= -.77242601E+03 EK= 0.88010E+01 SP= 0.00E+00 SK= 0.00E+00
151 T= 602. E= -.76356834E+03 F= -.77204951E+03 E0= -.77204951E+03 EK= 0.84812E+01 SP= 0.00E+00 SK= 0.00E+00
152 T= 611. E= -.76289079E+03 F= -.77149442E+03 E0= -.77149442E+03 EK= 0.86036E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.735529726146E+03 0.34412E+02 -0.90123E+03 2592 0.194E+02
DAV: 2 -0.776510192325E+03 -0.40980E+02 -0.40953E+02 3024 0.364E+01
DAV: 3 -0.776992544340E+03 -0.48235E+00 -0.48225E+00 3132 0.421E+00
DAV: 4 -0.777004731592E+03 -0.12187E-01 -0.12186E-01 3096 0.609E-01 0.169E+01
DAV: 5 -0.773320744734E+03 0.36840E+01 -0.39234E+01 3240 0.819E+00 0.114E+01
DAV: 6 -0.771424262449E+03 0.18965E+01 -0.23541E+01 2952 0.506E+00 0.801E+00
DAV: 7 -0.770385408461E+03 0.10389E+01 -0.42277E+00 3096 0.354E+00 0.225E+00
DAV: 8 -0.770433344383E+03 -0.47936E-01 -0.64792E-01 3168 0.176E+00 0.165E+00
DAV: 9 -0.770435273324E+03 -0.19289E-02 -0.30573E-01 3132 0.567E-01 0.169E+00
DAV: 10 -0.770680887831E+03 -0.24561E+00 -0.38023E+00 3492 0.105E+00 0.446E+00
DAV: 11 -0.770418531759E+03 0.26236E+00 -0.10021E+00 3420 0.833E-01 0.102E+00
DAV: 12 -0.770422841841E+03 -0.43101E-02 -0.22418E-01 3024 0.373E-01 0.100E+00
DAV: 13 -0.770421267327E+03 0.15745E-02 -0.16707E-01 3096 0.255E-01 0.721E-01
DAV: 14 -0.770418079332E+03 0.31880E-02 -0.35643E-02 3024 0.115E-01 0.944E-02
DAV: 15 -0.770418762712E+03 -0.68338E-03 -0.91778E-03 3132 0.750E-02 0.348E-01
DAV: 16 -0.770417916575E+03 0.84614E-03 -0.57449E-03 3492 0.798E-02 0.453E-02
DAV: 17 -0.770417954686E+03 -0.38111E-04 -0.53848E-04 3168 0.451E-02 0.524E-02
DAV: 18 -0.770417946985E+03 0.77003E-05 -0.32044E-04 3168 0.216E-02 0.247E-02
DAV: 19 -0.770417947248E+03 -0.26244E-06 -0.14107E-04 2016 0.882E-03 0.282E-02
DAV: 20 -0.770417943316E+03 0.39321E-05 -0.84292E-05 1872 0.552E-03
153 T= 619. E= -.76169910E+03 F= -.77041794E+03 E0= -.77042994E+03 EK= 0.87188E+01 SP= 0.00E+00 SK= 0.00E+00
154 T= 554. E= -.76290815E+03 F= -.77071597E+03 E0= -.77071597E+03 EK= 0.78078E+01 SP= 0.00E+00 SK= 0.00E+00
155 T= 587. E= -.76387128E+03 F= -.77213620E+03 E0= -.77213620E+03 EK= 0.82649E+01 SP= 0.00E+00 SK= 0.00E+00
156 T= 553. E= -.76397407E+03 F= -.77176094E+03 E0= -.77176094E+03 EK= 0.77869E+01 SP= 0.00E+00 SK= 0.00E+00
157 T= 546. E= -.76411371E+03 F= -.77179956E+03 E0= -.77179956E+03 EK= 0.76859E+01 SP= 0.00E+00 SK= 0.00E+00
158 T= 544. E= -.76394083E+03 F= -.77161176E+03 E0= -.77161176E+03 EK= 0.76709E+01 SP= 0.00E+00 SK= 0.00E+00
159 T= 545. E= -.76377646E+03 F= -.77145385E+03 E0= -.77145385E+03 EK= 0.76774E+01 SP= 0.00E+00 SK= 0.00E+00
160 T= 541. E= -.76349879E+03 F= -.77112324E+03 E0= -.77112324E+03 EK= 0.76245E+01 SP= 0.00E+00 SK= 0.00E+00
161 T= 573. E= -.76359272E+03 F= -.77166987E+03 E0= -.77166987E+03 EK= 0.80771E+01 SP= 0.00E+00 SK= 0.00E+00
162 T= 574. E= -.76378191E+03 F= -.77187545E+03 E0= -.77187545E+03 EK= 0.80935E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749938235797E+03 0.20480E+02 -0.66167E+03 2592 0.168E+02
DAV: 2 -0.774505898734E+03 -0.24568E+02 -0.24556E+02 2916 0.283E+01
DAV: 3 -0.774789934313E+03 -0.28404E+00 -0.28398E+00 3168 0.320E+00
DAV: 4 -0.774796853968E+03 -0.69197E-02 -0.69190E-02 3060 0.453E-01 0.153E+01
DAV: 5 -0.772916444821E+03 0.18804E+01 -0.48085E+01 3384 0.730E+00 0.113E+01
DAV: 6 -0.770013063240E+03 0.29034E+01 -0.10568E+01 3060 0.467E+00 0.731E+00
DAV: 7 -0.769848732170E+03 0.16433E+00 -0.12387E+01 3132 0.403E+00 0.635E+00
DAV: 8 -0.769953440677E+03 -0.10471E+00 -0.14772E+01 2952 0.247E+00 0.553E+00
DAV: 9 -0.769567206297E+03 0.38623E+00 -0.59112E+00 2952 0.183E+00 0.514E+00
DAV: 10 -0.769404103351E+03 0.16310E+00 -0.11848E+00 3096 0.734E-01 0.111E+00
DAV: 11 -0.769476986033E+03 -0.72883E-01 -0.95098E-01 3564 0.712E-01 0.372E+00
DAV: 12 -0.769411643376E+03 0.65343E-01 -0.11022E+00 3024 0.591E-01 0.141E+00
DAV: 13 -0.769409354391E+03 0.22890E-02 -0.24741E-01 3060 0.333E-01 0.108E+00
DAV: 14 -0.769408736949E+03 0.61744E-03 -0.26349E-01 3024 0.290E-01 0.138E+00
DAV: 15 -0.769404444345E+03 0.42926E-02 -0.58581E-03 2952 0.110E-01 0.110E+00
DAV: 16 -0.769405107403E+03 -0.66306E-03 -0.56731E-04 3168 0.262E-02 0.119E+00
DAV: 17 -0.769397923806E+03 0.71836E-02 -0.78626E-02 3132 0.153E-01 0.231E-01
DAV: 18 -0.769399062950E+03 -0.11391E-02 -0.84922E-03 3348 0.130E-01 0.225E-01
DAV: 19 -0.769398683367E+03 0.37958E-03 -0.38899E-03 3024 0.634E-02 0.212E-01
DAV: 20 -0.769398445250E+03 0.23812E-03 -0.13294E-03 3060 0.444E-02 0.607E-02
DAV: 21 -0.769398534163E+03 -0.88912E-04 -0.47619E-04 3132 0.225E-02 0.139E-01
DAV: 22 -0.769398478683E+03 0.55479E-04 -0.24210E-03 2844 0.337E-02 0.104E-01
DAV: 23 -0.769398447734E+03 0.30949E-04 -0.18369E-04 2808 0.159E-02 0.465E-02
DAV: 24 -0.769398438810E+03 0.89243E-05 -0.53501E-05 1800 0.761E-03
163 T= 573. E= -.76132133E+03 F= -.76939844E+03 E0= -.76938553E+03 EK= 0.80771E+01 SP= 0.00E+00 SK= 0.00E+00
164 T= 570. E= -.76394919E+03 F= -.77197786E+03 E0= -.77197786E+03 EK= 0.80287E+01 SP= 0.00E+00 SK= 0.00E+00
165 T= 594. E= -.76450946E+03 F= -.77287241E+03 E0= -.77287241E+03 EK= 0.83630E+01 SP= 0.00E+00 SK= 0.00E+00
166 T= 599. E= -.76415450E+03 F= -.77259859E+03 E0= -.77259859E+03 EK= 0.84441E+01 SP= 0.00E+00 SK= 0.00E+00
167 T= 647. E= -.76412422E+03 F= -.77323474E+03 E0= -.77323474E+03 EK= 0.91105E+01 SP= 0.00E+00 SK= 0.00E+00
168 T= 666. E= -.76399705E+03 F= -.77337485E+03 E0= -.77337485E+03 EK= 0.93778E+01 SP= 0.00E+00 SK= 0.00E+00
169 T= 645. E= -.76456155E+03 F= -.77364463E+03 E0= -.77364463E+03 EK= 0.90831E+01 SP= 0.00E+00 SK= 0.00E+00
170 T= 616. E= -.76510686E+03 F= -.77377982E+03 E0= -.77377982E+03 EK= 0.86730E+01 SP= 0.00E+00 SK= 0.00E+00
171 T= 596. E= -.76525904E+03 F= -.77365971E+03 E0= -.77365971E+03 EK= 0.84007E+01 SP= 0.00E+00 SK= 0.00E+00
172 T= 580. E= -.76527347E+03 F= -.77344011E+03 E0= -.77344011E+03 EK= 0.81666E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.738282233792E+03 0.31116E+02 -0.87314E+03 2592 0.193E+02
DAV: 2 -0.775584988395E+03 -0.37303E+02 -0.37284E+02 2988 0.349E+01
DAV: 3 -0.776010235075E+03 -0.42525E+00 -0.42513E+00 3168 0.392E+00
DAV: 4 -0.776021136675E+03 -0.10902E-01 -0.10900E-01 3132 0.576E-01 0.162E+01
DAV: 5 -0.772161111424E+03 0.38600E+01 -0.17519E+01 3204 0.741E+00 0.105E+01
DAV: 6 -0.771859812295E+03 0.30130E+00 -0.33764E+01 3708 0.648E+00 0.900E+00
DAV: 7 -0.770223801646E+03 0.16360E+01 -0.22818E+00 3168 0.387E+00 0.652E+00
DAV: 8 -0.771011100536E+03 -0.78730E+00 -0.22391E+01 3492 0.376E+00 0.653E+00
DAV: 9 -0.770447902500E+03 0.56320E+00 -0.40720E-01 3024 0.160E+00 0.624E+00
DAV: 10 -0.770068973691E+03 0.37893E+00 -0.22370E-01 3492 0.127E+00 0.377E+00
DAV: 11 -0.770275143645E+03 -0.20617E+00 -0.51553E+00 3420 0.149E+00 0.600E+00
DAV: 12 -0.770019736666E+03 0.25541E+00 -0.13212E+00 2952 0.921E-01 0.105E+00
DAV: 13 -0.770073945918E+03 -0.54209E-01 -0.62600E-01 3024 0.501E-01 0.330E+00
DAV: 14 -0.770021966672E+03 0.51979E-01 -0.14695E-01 3636 0.365E-01 0.883E-01
DAV: 15 -0.770025232652E+03 -0.32660E-02 -0.27637E-02 3060 0.211E-01 0.150E-01
DAV: 16 -0.770026595342E+03 -0.13627E-02 -0.19096E-03 3132 0.103E-01 0.111E-01
DAV: 17 -0.770026795900E+03 -0.20056E-03 -0.14345E-03 3204 0.827E-02 0.275E-01
DAV: 18 -0.770026520240E+03 0.27566E-03 -0.81446E-04 3276 0.499E-02 0.166E-01
DAV: 19 -0.770026434357E+03 0.85882E-04 -0.35761E-04 3168 0.390E-02 0.756E-02
DAV: 20 -0.770026514273E+03 -0.79916E-04 -0.18278E-03 3348 0.405E-02 0.139E-01
DAV: 21 -0.770026436485E+03 0.77788E-04 -0.63917E-04 2880 0.192E-02 0.188E-02
DAV: 22 -0.770026446990E+03 -0.10505E-04 -0.59823E-06 1728 0.479E-03 0.195E-02
DAV: 23 -0.770026447247E+03 -0.25703E-06 -0.47335E-05 1728 0.443E-03
173 T= 552. E= -.76224852E+03 F= -.77002645E+03 E0= -.76999321E+03 EK= 0.77779E+01 SP= 0.00E+00 SK= 0.00E+00
174 T= 540. E= -.76347614E+03 F= -.77108918E+03 E0= -.77108918E+03 EK= 0.76130E+01 SP= 0.00E+00 SK= 0.00E+00
175 T= 557. E= -.76389024E+03 F= -.77173434E+03 E0= -.77173434E+03 EK= 0.78441E+01 SP= 0.00E+00 SK= 0.00E+00
176 T= 560. E= -.76442242E+03 F= -.77230653E+03 E0= -.77230653E+03 EK= 0.78841E+01 SP= 0.00E+00 SK= 0.00E+00
177 T= 576. E= -.76481538E+03 F= -.77293305E+03 E0= -.77293305E+03 EK= 0.81177E+01 SP= 0.00E+00 SK= 0.00E+00
178 T= 614. E= -.76486737E+03 F= -.77352364E+03 E0= -.77352364E+03 EK= 0.86563E+01 SP= 0.00E+00 SK= 0.00E+00
179 T= 656. E= -.76461482E+03 F= -.77385545E+03 E0= -.77385545E+03 EK= 0.92406E+01 SP= 0.00E+00 SK= 0.00E+00
180 T= 658. E= -.76468041E+03 F= -.77395455E+03 E0= -.77395455E+03 EK= 0.92741E+01 SP= 0.00E+00 SK= 0.00E+00
181 T= 596. E= -.76513058E+03 F= -.77352760E+03 E0= -.77352760E+03 EK= 0.83970E+01 SP= 0.00E+00 SK= 0.00E+00
182 T= 572. E= -.76528238E+03 F= -.77333596E+03 E0= -.77333596E+03 EK= 0.80536E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747370806415E+03 0.22656E+02 -0.76933E+03 2592 0.181E+02
DAV: 2 -0.777742046552E+03 -0.30371E+02 -0.30354E+02 2880 0.319E+01
DAV: 3 -0.778102023164E+03 -0.35998E+00 -0.35988E+00 3168 0.361E+00
DAV: 4 -0.778111019428E+03 -0.89963E-02 -0.89952E-02 3024 0.520E-01 0.170E+01
DAV: 5 -0.774826919264E+03 0.32841E+01 -0.38105E+01 3636 0.823E+00 0.120E+01
DAV: 6 -0.772978382001E+03 0.18485E+01 -0.23144E+01 3384 0.553E+00 0.801E+00
DAV: 7 -0.771873937062E+03 0.11044E+01 -0.34190E+00 3060 0.379E+00 0.271E+00
DAV: 8 -0.771915065777E+03 -0.41129E-01 -0.13487E+00 3168 0.215E+00 0.297E+00
DAV: 9 -0.771963965349E+03 -0.48900E-01 -0.22524E+00 3240 0.103E+00 0.365E+00
DAV: 10 -0.772254150836E+03 -0.29019E+00 -0.76863E+00 3744 0.143E+00 0.613E+00
DAV: 11 -0.771918014989E+03 0.33614E+00 -0.55331E-01 3132 0.883E-01 0.346E+00
DAV: 12 -0.771867022568E+03 0.50992E-01 -0.17112E-01 3240 0.456E-01 0.166E+00
DAV: 13 -0.771857665318E+03 0.93572E-02 -0.20840E-01 3024 0.331E-01 0.403E-01
DAV: 14 -0.771860191704E+03 -0.25264E-02 -0.35820E-03 3276 0.187E-01 0.271E-01
DAV: 15 -0.771861440268E+03 -0.12486E-02 -0.65061E-03 3168 0.975E-02 0.584E-01
DAV: 16 -0.771860171515E+03 0.12688E-02 -0.44814E-02 3816 0.121E-01 0.388E-01
DAV: 17 -0.771859542939E+03 0.62858E-03 -0.12740E-02 3204 0.100E-01 0.108E-01
DAV: 18 -0.771859538566E+03 0.43730E-05 -0.44236E-04 3060 0.334E-02 0.511E-02
DAV: 19 -0.771859537794E+03 0.77194E-06 -0.18422E-05 2160 0.101E-02
183 T= 560. E= -.76397417E+03 F= -.77185954E+03 E0= -.77185581E+03 EK= 0.78854E+01 SP= 0.00E+00 SK= 0.00E+00
184 T= 569. E= -.76503116E+03 F= -.77305234E+03 E0= -.77305234E+03 EK= 0.80212E+01 SP= 0.00E+00 SK= 0.00E+00
185 T= 576. E= -.76501638E+03 F= -.77312578E+03 E0= -.77312578E+03 EK= 0.81094E+01 SP= 0.00E+00 SK= 0.00E+00
186 T= 589. E= -.76503628E+03 F= -.77334002E+03 E0= -.77334002E+03 EK= 0.83037E+01 SP= 0.00E+00 SK= 0.00E+00
187 T= 574. E= -.76531725E+03 F= -.77340613E+03 E0= -.77340613E+03 EK= 0.80889E+01 SP= 0.00E+00 SK= 0.00E+00
188 T= 547. E= -.76580133E+03 F= -.77350188E+03 E0= -.77350188E+03 EK= 0.77005E+01 SP= 0.00E+00 SK= 0.00E+00
189 T= 514. E= -.76604565E+03 F= -.77329031E+03 E0= -.77329031E+03 EK= 0.72447E+01 SP= 0.00E+00 SK= 0.00E+00
190 T= 504. E= -.76609409E+03 F= -.77320202E+03 E0= -.77320202E+03 EK= 0.71079E+01 SP= 0.00E+00 SK= 0.00E+00
191 T= 490. E= -.76622054E+03 F= -.77312075E+03 E0= -.77312075E+03 EK= 0.69002E+01 SP= 0.00E+00 SK= 0.00E+00
192 T= 493. E= -.76619997E+03 F= -.77314591E+03 E0= -.77314591E+03 EK= 0.69459E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753544014725E+03 0.18316E+02 -0.64802E+03 2592 0.166E+02
DAV: 2 -0.778045138051E+03 -0.24501E+02 -0.24483E+02 2880 0.285E+01
DAV: 3 -0.778338156771E+03 -0.29302E+00 -0.29292E+00 3168 0.323E+00
DAV: 4 -0.778345307265E+03 -0.71505E-02 -0.71493E-02 3024 0.464E-01 0.148E+01
DAV: 5 -0.774223421628E+03 0.41219E+01 -0.75451E+00 3204 0.681E+00 0.792E+00
DAV: 6 -0.773678409204E+03 0.54501E+00 -0.10321E+01 3096 0.495E+00 0.486E+00
DAV: 7 -0.773327081207E+03 0.35133E+00 -0.24155E+00 3024 0.242E+00 0.229E+00
DAV: 8 -0.773307810105E+03 0.19271E-01 -0.21809E-01 3096 0.110E+00 0.134E+00
DAV: 9 -0.773304164827E+03 0.36453E-02 -0.40800E-02 3168 0.483E-01 0.552E-01
DAV: 10 -0.773301275392E+03 0.28894E-02 -0.88052E-03 3312 0.366E-01 0.157E-01
DAV: 11 -0.773301006221E+03 0.26917E-03 -0.66220E-03 3276 0.230E-01 0.118E-01
DAV: 12 -0.773300915072E+03 0.91150E-04 -0.13671E-03 3132 0.730E-02 0.100E-01
DAV: 13 -0.773300790901E+03 0.12417E-03 -0.48068E-04 3168 0.432E-02 0.618E-02
DAV: 14 -0.773300622717E+03 0.16818E-03 -0.97121E-04 3168 0.936E-02 0.545E-02
DAV: 15 -0.773300611169E+03 0.11548E-04 -0.42694E-04 3168 0.406E-02 0.283E-02
DAV: 16 -0.773300605347E+03 0.58226E-05 -0.80150E-05 3168 0.203E-02
193 T= 512. E= -.76609181E+03 F= -.77330061E+03 E0= -.77330448E+03 EK= 0.72088E+01 SP= 0.00E+00 SK= 0.00E+00
194 T= 511. E= -.76605135E+03 F= -.77325638E+03 E0= -.77325638E+03 EK= 0.72050E+01 SP= 0.00E+00 SK= 0.00E+00
195 T= 522. E= -.76605366E+03 F= -.77341207E+03 E0= -.77341207E+03 EK= 0.73584E+01 SP= 0.00E+00 SK= 0.00E+00
196 T= 545. E= -.76564384E+03 F= -.77332786E+03 E0= -.77332786E+03 EK= 0.76840E+01 SP= 0.00E+00 SK= 0.00E+00
197 T= 560. E= -.76541427E+03 F= -.77330388E+03 E0= -.77330388E+03 EK= 0.78896E+01 SP= 0.00E+00 SK= 0.00E+00
198 T= 558. E= -.76531889E+03 F= -.77317827E+03 E0= -.77317827E+03 EK= 0.78594E+01 SP= 0.00E+00 SK= 0.00E+00
199 T= 546. E= -.76551522E+03 F= -.77320939E+03 E0= -.77320939E+03 EK= 0.76942E+01 SP= 0.00E+00 SK= 0.00E+00
200 T= 532. E= -.76564790E+03 F= -.77313979E+03 E0= -.77313979E+03 EK= 0.74919E+01 SP= 0.00E+00 SK= 0.00E+00
201 T= 532. E= -.76586110E+03 F= -.77336171E+03 E0= -.77336171E+03 EK= 0.75006E+01 SP= 0.00E+00 SK= 0.00E+00
202 T= 557. E= -.76592149E+03 F= -.77376831E+03 E0= -.77376831E+03 EK= 0.78468E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754347979206E+03 0.18953E+02 -0.59794E+03 2592 0.159E+02
DAV: 2 -0.776933469340E+03 -0.22585E+02 -0.22574E+02 3024 0.272E+01
DAV: 3 -0.777177468445E+03 -0.24400E+00 -0.24396E+00 3168 0.299E+00
DAV: 4 -0.777183872706E+03 -0.64043E-02 -0.64035E-02 3168 0.437E-01 0.153E+01
DAV: 5 -0.775273811651E+03 0.19101E+01 -0.50740E+01 3384 0.812E+00 0.985E+00
DAV: 6 -0.772776151106E+03 0.24977E+01 -0.47182E+00 3168 0.494E+00 0.583E+00
DAV: 7 -0.773584567465E+03 -0.80842E+00 -0.15862E+01 3060 0.467E+00 0.782E+00
DAV: 8 -0.772648271612E+03 0.93630E+00 -0.11522E+01 3384 0.366E+00 0.345E+00
DAV: 9 -0.772590657584E+03 0.57614E-01 -0.36112E+00 2880 0.138E+00 0.377E+00
DAV: 10 -0.772628319271E+03 -0.37662E-01 -0.45655E+00 3240 0.116E+00 0.331E+00
DAV: 11 -0.772493737438E+03 0.13458E+00 -0.43010E-01 3168 0.700E-01 0.129E+00
DAV: 12 -0.772484193733E+03 0.95437E-02 -0.19040E-01 3204 0.515E-01 0.481E-01
DAV: 13 -0.772487413701E+03 -0.32200E-02 -0.77060E-02 3060 0.249E-01 0.639E-01
DAV: 14 -0.772485188287E+03 0.22254E-02 -0.64062E-02 3024 0.134E-01 0.385E-01
DAV: 15 -0.772484962197E+03 0.22609E-03 -0.27481E-02 3816 0.104E-01 0.291E-01
DAV: 16 -0.772484348692E+03 0.61351E-03 -0.57394E-03 3132 0.601E-02 0.200E-02
DAV: 17 -0.772484377679E+03 -0.28987E-04 -0.90176E-05 3312 0.272E-02 0.122E-02
DAV: 18 -0.772484378719E+03 -0.10401E-05 -0.35120E-05 2196 0.167E-02
203 T= 556. E= -.76465298E+03 F= -.77248438E+03 E0= -.77249405E+03 EK= 0.78314E+01 SP= 0.00E+00 SK= 0.00E+00
204 T= 521. E= -.76612584E+03 F= -.77346443E+03 E0= -.77346443E+03 EK= 0.73386E+01 SP= 0.00E+00 SK= 0.00E+00
205 T= 510. E= -.76627099E+03 F= -.77346124E+03 E0= -.77346124E+03 EK= 0.71903E+01 SP= 0.00E+00 SK= 0.00E+00
206 T= 520. E= -.76637750E+03 F= -.77370255E+03 E0= -.77370255E+03 EK= 0.73250E+01 SP= 0.00E+00 SK= 0.00E+00
207 T= 564. E= -.76611181E+03 F= -.77405336E+03 E0= -.77405336E+03 EK= 0.79415E+01 SP= 0.00E+00 SK= 0.00E+00
208 T= 581. E= -.76592012E+03 F= -.77411096E+03 E0= -.77411096E+03 EK= 0.81908E+01 SP= 0.00E+00 SK= 0.00E+00
209 T= 582. E= -.76594284E+03 F= -.77413599E+03 E0= -.77413599E+03 EK= 0.81932E+01 SP= 0.00E+00 SK= 0.00E+00
210 T= 600. E= -.76617010E+03 F= -.77462621E+03 E0= -.77462621E+03 EK= 0.84561E+01 SP= 0.00E+00 SK= 0.00E+00
211 T= 576. E= -.76615397E+03 F= -.77426645E+03 E0= -.77426645E+03 EK= 0.81125E+01 SP= 0.00E+00 SK= 0.00E+00
212 T= 549. E= -.76646572E+03 F= -.77419829E+03 E0= -.77419829E+03 EK= 0.77326E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750272799529E+03 0.22212E+02 -0.67255E+03 2592 0.169E+02
DAV: 2 -0.776520274994E+03 -0.26247E+02 -0.26231E+02 2880 0.292E+01
DAV: 3 -0.776836003275E+03 -0.31573E+00 -0.31562E+00 3168 0.334E+00
DAV: 4 -0.776843724761E+03 -0.77215E-02 -0.77203E-02 3060 0.477E-01 0.151E+01
DAV: 5 -0.774442398804E+03 0.24013E+01 -0.33379E+01 3096 0.661E+00 0.994E+00
DAV: 6 -0.772718594002E+03 0.17238E+01 -0.13863E+01 3132 0.470E+00 0.707E+00
DAV: 7 -0.772184288345E+03 0.53431E+00 -0.65933E+00 3168 0.358E+00 0.360E+00
DAV: 8 -0.772422896364E+03 -0.23861E+00 -0.77721E+00 2952 0.208E+00 0.481E+00
DAV: 9 -0.772098455606E+03 0.32444E+00 -0.28307E+00 2952 0.127E+00 0.152E+00
DAV: 10 -0.772090993518E+03 0.74621E-02 -0.52581E-02 3132 0.425E-01 0.104E+00
DAV: 11 -0.772081088475E+03 0.99050E-02 -0.14409E-01 3276 0.514E-01 0.524E-01
DAV: 12 -0.772081330471E+03 -0.24200E-03 -0.77602E-02 3240 0.269E-01 0.546E-01
DAV: 13 -0.772082333822E+03 -0.10034E-02 -0.10643E-01 3024 0.180E-01 0.704E-01
DAV: 14 -0.772078541214E+03 0.37926E-02 -0.36359E-02 3204 0.127E-01 0.665E-02
DAV: 15 -0.772078858734E+03 -0.31752E-03 -0.40419E-03 3168 0.927E-02 0.202E-01
DAV: 16 -0.772078560641E+03 0.29809E-03 -0.12575E-03 3456 0.539E-02 0.826E-02
DAV: 17 -0.772078531063E+03 0.29578E-04 -0.89132E-04 3060 0.279E-02 0.322E-02
DAV: 18 -0.772078550526E+03 -0.19464E-04 -0.51671E-05 2196 0.112E-02 0.539E-02
DAV: 19 -0.772078548335E+03 0.21909E-05 -0.56980E-06 1944 0.728E-03
213 T= 520. E= -.76475840E+03 F= -.77207855E+03 E0= -.77209278E+03 EK= 0.73202E+01 SP= 0.00E+00 SK= 0.00E+00
214 T= 515. E= -.76659376E+03 F= -.77384435E+03 E0= -.77384435E+03 EK= 0.72506E+01 SP= 0.00E+00 SK= 0.00E+00
215 T= 501. E= -.76678452E+03 F= -.77384675E+03 E0= -.77384675E+03 EK= 0.70622E+01 SP= 0.00E+00 SK= 0.00E+00
216 T= 509. E= -.76652090E+03 F= -.77369911E+03 E0= -.77369911E+03 EK= 0.71782E+01 SP= 0.00E+00 SK= 0.00E+00
217 T= 532. E= -.76654260E+03 F= -.77403956E+03 E0= -.77403956E+03 EK= 0.74970E+01 SP= 0.00E+00 SK= 0.00E+00
218 T= 519. E= -.76675699E+03 F= -.77406853E+03 E0= -.77406853E+03 EK= 0.73115E+01 SP= 0.00E+00 SK= 0.00E+00
219 T= 526. E= -.76678804E+03 F= -.77420558E+03 E0= -.77420558E+03 EK= 0.74175E+01 SP= 0.00E+00 SK= 0.00E+00
220 T= 571. E= -.76668292E+03 F= -.77473464E+03 E0= -.77473464E+03 EK= 0.80517E+01 SP= 0.00E+00 SK= 0.00E+00
221 T= 604. E= -.76644583E+03 F= -.77495557E+03 E0= -.77495557E+03 EK= 0.85097E+01 SP= 0.00E+00 SK= 0.00E+00
222 T= 626. E= -.76626888E+03 F= -.77508718E+03 E0= -.77508718E+03 EK= 0.88183E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748595524133E+03 0.23483E+02 -0.72269E+03 2592 0.176E+02
DAV: 2 -0.776704863913E+03 -0.28109E+02 -0.28096E+02 2916 0.304E+01
DAV: 3 -0.777028531933E+03 -0.32367E+00 -0.32359E+00 3168 0.340E+00
DAV: 4 -0.777036522403E+03 -0.79905E-02 -0.79896E-02 3060 0.494E-01 0.148E+01
DAV: 5 -0.774012024124E+03 0.30245E+01 -0.21569E+01 3276 0.673E+00 0.964E+00
DAV: 6 -0.773287356946E+03 0.72467E+00 -0.22957E+01 3204 0.467E+00 0.793E+00
DAV: 7 -0.772146603372E+03 0.11408E+01 -0.38788E+00 3060 0.323E+00 0.246E+00
DAV: 8 -0.772133999958E+03 0.12603E-01 -0.80539E-01 2988 0.190E+00 0.165E+00
DAV: 9 -0.772134633534E+03 -0.63358E-03 -0.18817E-01 3204 0.633E-01 0.130E+00
DAV: 10 -0.772204345215E+03 -0.69712E-01 -0.12520E+00 3024 0.655E-01 0.319E+00
DAV: 11 -0.772127410528E+03 0.76935E-01 -0.11948E+00 3384 0.615E-01 0.122E+00
DAV: 12 -0.772126228494E+03 0.11820E-02 -0.27979E-01 3168 0.309E-01 0.911E-01
DAV: 13 -0.772121978619E+03 0.42499E-02 -0.12722E-01 3024 0.201E-01 0.516E-01
DAV: 14 -0.772120995387E+03 0.98323E-03 -0.41676E-02 3060 0.128E-01 0.307E-01
DAV: 15 -0.772120420429E+03 0.57496E-03 -0.11884E-02 3204 0.831E-02 0.131E-01
DAV: 16 -0.772120326585E+03 0.93844E-04 -0.46009E-04 3348 0.525E-02 0.648E-02
DAV: 17 -0.772120321876E+03 0.47082E-05 -0.84644E-05 3168 0.235E-02
223 T= 623. E= -.76334870E+03 F= -.77212032E+03 E0= -.77212757E+03 EK= 0.87716E+01 SP= 0.00E+00 SK= 0.00E+00
224 T= 596. E= -.76448122E+03 F= -.77288150E+03 E0= -.77288150E+03 EK= 0.84003E+01 SP= 0.00E+00 SK= 0.00E+00
225 T= 569. E= -.76419508E+03 F= -.77220502E+03 E0= -.77220502E+03 EK= 0.80099E+01 SP= 0.00E+00 SK= 0.00E+00
226 T= 560. E= -.76421681E+03 F= -.77210393E+03 E0= -.77210393E+03 EK= 0.78871E+01 SP= 0.00E+00 SK= 0.00E+00
227 T= 577. E= -.76441759E+03 F= -.77254667E+03 E0= -.77254667E+03 EK= 0.81291E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.766241791797E+03 0.58785E+01 -0.29360E+03 2592 0.112E+02
DAV: 2 -0.775191794372E+03 -0.89500E+01 -0.89474E+01 3060 0.174E+01
DAV: 3 -0.775286265562E+03 -0.94471E-01 -0.94464E-01 3168 0.183E+00
DAV: 4 -0.775288914769E+03 -0.26492E-02 -0.26491E-02 3096 0.275E-01 0.111E+01
DAV: 5 -0.773557985593E+03 0.17309E+01 -0.22334E+01 3168 0.544E+00 0.854E+00
DAV: 6 -0.772682028545E+03 0.87596E+00 -0.16460E+01 2952 0.318E+00 0.555E+00
DAV: 7 -0.772130037272E+03 0.55199E+00 -0.28192E+00 3132 0.277E+00 0.142E+00
DAV: 8 -0.772147265248E+03 -0.17228E-01 -0.36504E-01 3132 0.132E+00 0.111E+00
DAV: 9 -0.772141185872E+03 0.60794E-02 -0.37466E-02 3168 0.392E-01 0.730E-01
DAV: 10 -0.772140435624E+03 0.75025E-03 -0.67746E-02 3168 0.353E-01 0.693E-01
DAV: 11 -0.772138012653E+03 0.24230E-02 -0.14269E-01 3168 0.317E-01 0.614E-01
DAV: 12 -0.772135170139E+03 0.28425E-02 -0.61700E-02 3168 0.182E-01 0.246E-01
DAV: 13 -0.772134802691E+03 0.36745E-03 -0.12395E-02 3024 0.103E-01 0.145E-01
DAV: 14 -0.772134949670E+03 -0.14698E-03 -0.11016E-02 3132 0.801E-02 0.221E-01
DAV: 15 -0.772134406160E+03 0.54351E-03 -0.48221E-03 3348 0.829E-02 0.236E-02
DAV: 16 -0.772134408322E+03 -0.21617E-05 -0.16484E-04 3168 0.436E-02 0.142E-02
DAV: 17 -0.772134411652E+03 -0.33300E-05 -0.84718E-05 3096 0.174E-02
228 T= 596. E= -.76373545E+03 F= -.77213441E+03 E0= -.77215118E+03 EK= 0.83990E+01 SP= 0.00E+00 SK= 0.00E+00
229 T= 616. E= -.76427672E+03 F= -.77295353E+03 E0= -.77295353E+03 EK= 0.86768E+01 SP= 0.00E+00 SK= 0.00E+00
230 T= 629. E= -.76413970E+03 F= -.77300304E+03 E0= -.77300304E+03 EK= 0.88633E+01 SP= 0.00E+00 SK= 0.00E+00
231 T= 623. E= -.76454537E+03 F= -.77332136E+03 E0= -.77332136E+03 EK= 0.87760E+01 SP= 0.00E+00 SK= 0.00E+00
232 T= 581. E= -.76453773E+03 F= -.77272397E+03 E0= -.77272397E+03 EK= 0.81862E+01 SP= 0.00E+00 SK= 0.00E+00
233 T= 565. E= -.76446286E+03 F= -.77242935E+03 E0= -.77242935E+03 EK= 0.79665E+01 SP= 0.00E+00 SK= 0.00E+00
234 T= 570. E= -.76421042E+03 F= -.77224409E+03 E0= -.77224409E+03 EK= 0.80337E+01 SP= 0.00E+00 SK= 0.00E+00
235 T= 632. E= -.76406109E+03 F= -.77297107E+03 E0= -.77297107E+03 EK= 0.89100E+01 SP= 0.00E+00 SK= 0.00E+00
236 T= 663. E= -.76379868E+03 F= -.77313452E+03 E0= -.77313452E+03 EK= 0.93358E+01 SP= 0.00E+00 SK= 0.00E+00
237 T= 647. E= -.76357515E+03 F= -.77269528E+03 E0= -.77269528E+03 EK= 0.91201E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750031274643E+03 0.22103E+02 -0.68481E+03 2592 0.171E+02
DAV: 2 -0.777525427777E+03 -0.27494E+02 -0.27473E+02 2952 0.297E+01
DAV: 3 -0.777855269129E+03 -0.32984E+00 -0.32974E+00 3168 0.340E+00
DAV: 4 -0.777863475418E+03 -0.82063E-02 -0.82051E-02 3060 0.489E-01 0.148E+01
DAV: 5 -0.773608242543E+03 0.42552E+01 -0.59349E+00 3060 0.604E+00 0.787E+00
DAV: 6 -0.772624403026E+03 0.98384E+00 -0.50732E+00 3168 0.571E+00 0.253E+00
DAV: 7 -0.772664115160E+03 -0.39712E-01 -0.10967E+00 3168 0.245E+00 0.211E+00
DAV: 8 -0.772650229916E+03 0.13885E-01 -0.10475E-01 3168 0.684E-01 0.128E+00
DAV: 9 -0.772638551948E+03 0.11678E-01 -0.32416E-02 3168 0.517E-01 0.633E-01
DAV: 10 -0.772630734672E+03 0.78173E-02 -0.20377E-02 3276 0.504E-01 0.252E-01
DAV: 11 -0.772630226405E+03 0.50827E-03 -0.14891E-02 3168 0.302E-01 0.174E-01
DAV: 12 -0.772630094797E+03 0.13161E-03 -0.24248E-03 3168 0.108E-01 0.124E-01
DAV: 13 -0.772629722333E+03 0.37246E-03 -0.65998E-04 3204 0.788E-02 0.675E-02
DAV: 14 -0.772629482622E+03 0.23971E-03 -0.64319E-04 3348 0.114E-01 0.334E-02
DAV: 15 -0.772629478827E+03 0.37941E-05 -0.44000E-04 3204 0.556E-02 0.241E-02
DAV: 16 -0.772629480595E+03 -0.17680E-05 -0.92676E-05 3024 0.210E-02
238 T= 598. E= -.76419983E+03 F= -.77262948E+03 E0= -.77263336E+03 EK= 0.84297E+01 SP= 0.00E+00 SK= 0.00E+00
239 T= 522. E= -.76472220E+03 F= -.77207432E+03 E0= -.77207432E+03 EK= 0.73521E+01 SP= 0.00E+00 SK= 0.00E+00
240 T= 530. E= -.76480277E+03 F= -.77226399E+03 E0= -.77226399E+03 EK= 0.74612E+01 SP= 0.00E+00 SK= 0.00E+00
241 T= 572. E= -.76436962E+03 F= -.77243252E+03 E0= -.77243252E+03 EK= 0.80629E+01 SP= 0.00E+00 SK= 0.00E+00
242 T= 598. E= -.76432341E+03 F= -.77275056E+03 E0= -.77275056E+03 EK= 0.84272E+01 SP= 0.00E+00 SK= 0.00E+00
243 T= 649. E= -.76463633E+03 F= -.77378176E+03 E0= -.77378176E+03 EK= 0.91454E+01 SP= 0.00E+00 SK= 0.00E+00
244 T= 668. E= -.76407151E+03 F= -.77348266E+03 E0= -.77348266E+03 EK= 0.94112E+01 SP= 0.00E+00 SK= 0.00E+00
245 T= 675. E= -.76418201E+03 F= -.77369750E+03 E0= -.77369750E+03 EK= 0.95155E+01 SP= 0.00E+00 SK= 0.00E+00
246 T= 634. E= -.76408918E+03 F= -.77302731E+03 E0= -.77302731E+03 EK= 0.89381E+01 SP= 0.00E+00 SK= 0.00E+00
247 T= 628. E= -.76460061E+03 F= -.77344761E+03 E0= -.77344761E+03 EK= 0.88470E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742471755524E+03 0.30158E+02 -0.81942E+03 2592 0.186E+02
DAV: 2 -0.778380275092E+03 -0.35909E+02 -0.35886E+02 3132 0.341E+01
DAV: 3 -0.778755826138E+03 -0.37555E+00 -0.37548E+00 3168 0.372E+00
DAV: 4 -0.778764249199E+03 -0.84231E-02 -0.84220E-02 3132 0.519E-01 0.162E+01
DAV: 5 -0.773780445034E+03 0.49838E+01 -0.65247E+00 3060 0.670E+00 0.840E+00
DAV: 6 -0.772704044202E+03 0.10764E+01 -0.62650E+00 3168 0.585E+00 0.265E+00
DAV: 7 -0.772753916952E+03 -0.49873E-01 -0.11446E+00 3168 0.248E+00 0.209E+00
DAV: 8 -0.772751411129E+03 0.25058E-02 -0.13975E-01 3168 0.760E-01 0.125E+00
DAV: 9 -0.772748638366E+03 0.27728E-02 -0.34376E-02 3168 0.550E-01 0.646E-01
DAV: 10 -0.772743920182E+03 0.47182E-02 -0.14855E-02 3168 0.455E-01 0.228E-01
DAV: 11 -0.772743814515E+03 0.10567E-03 -0.12475E-02 3168 0.271E-01 0.143E-01
DAV: 12 -0.772743752254E+03 0.62261E-04 -0.13197E-03 3168 0.793E-02 0.925E-02
DAV: 13 -0.772743569775E+03 0.18248E-03 -0.28243E-04 3168 0.568E-02 0.501E-02
DAV: 14 -0.772743414656E+03 0.15512E-03 -0.43406E-04 3312 0.101E-01 0.314E-02
DAV: 15 -0.772743414337E+03 0.31944E-06 -0.28151E-04 3168 0.441E-02 0.241E-02
DAV: 16 -0.772743410553E+03 0.37838E-05 -0.71482E-05 3024 0.204E-02
248 T= 595. E= -.76436559E+03 F= -.77274341E+03 E0= -.77274728E+03 EK= 0.83778E+01 SP= 0.00E+00 SK= 0.00E+00
249 T= 642. E= -.76331671E+03 F= -.77235924E+03 E0= -.77235924E+03 EK= 0.90425E+01 SP= 0.00E+00 SK= 0.00E+00
250 T= 607. E= -.76333618E+03 F= -.77188963E+03 E0= -.77188963E+03 EK= 0.85535E+01 SP= 0.00E+00 SK= 0.00E+00
251 T= 548. E= -.76420363E+03 F= -.77192019E+03 E0= -.77192019E+03 EK= 0.77166E+01 SP= 0.00E+00 SK= 0.00E+00
252 T= 529. E= -.76379899E+03 F= -.77125800E+03 E0= -.77125800E+03 EK= 0.74590E+01 SP= 0.00E+00 SK= 0.00E+00
253 T= 570. E= -.76405133E+03 F= -.77208062E+03 E0= -.77208062E+03 EK= 0.80293E+01 SP= 0.00E+00 SK= 0.00E+00
254 T= 577. E= -.76349428E+03 F= -.77162278E+03 E0= -.77162278E+03 EK= 0.81285E+01 SP= 0.00E+00 SK= 0.00E+00
255 T= 627. E= -.76294399E+03 F= -.77177453E+03 E0= -.77177453E+03 EK= 0.88305E+01 SP= 0.00E+00 SK= 0.00E+00
256 T= 625. E= -.76297023E+03 F= -.77177585E+03 E0= -.77177585E+03 EK= 0.88056E+01 SP= 0.00E+00 SK= 0.00E+00
257 T= 643. E= -.76375933E+03 F= -.77281181E+03 E0= -.77281181E+03 EK= 0.90525E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753178416961E+03 0.19565E+02 -0.62345E+03 2592 0.164E+02
DAV: 2 -0.776653277143E+03 -0.23475E+02 -0.23460E+02 3024 0.277E+01
DAV: 3 -0.776907034205E+03 -0.25376E+00 -0.25370E+00 3168 0.305E+00
DAV: 4 -0.776913881721E+03 -0.68475E-02 -0.68464E-02 3168 0.445E-01 0.157E+01
DAV: 5 -0.772969784888E+03 0.39441E+01 -0.33691E+01 3024 0.762E+00 0.888E+00
DAV: 6 -0.771439529576E+03 0.15303E+01 -0.64458E+00 3024 0.456E+00 0.492E+00
DAV: 7 -0.771252095027E+03 0.18743E+00 -0.14589E+00 3168 0.283E+00 0.233E+00
DAV: 8 -0.771251109326E+03 0.98570E-03 -0.95875E-01 3240 0.143E+00 0.137E+00
DAV: 9 -0.771240013228E+03 0.11096E-01 -0.29486E-01 2916 0.583E-01 0.801E-01
DAV: 10 -0.771250137291E+03 -0.10124E-01 -0.30645E-01 3024 0.431E-01 0.874E-01
DAV: 11 -0.771233577527E+03 0.16560E-01 -0.12797E-01 3168 0.387E-01 0.963E-02
DAV: 12 -0.771233881902E+03 -0.30438E-03 -0.37411E-03 3132 0.148E-01 0.988E-02
DAV: 13 -0.771233822018E+03 0.59884E-04 -0.48467E-04 3168 0.539E-02 0.800E-02
DAV: 14 -0.771233711126E+03 0.11089E-03 -0.29133E-04 3168 0.443E-02 0.262E-02
DAV: 15 -0.771233671851E+03 0.39275E-04 -0.11946E-04 3312 0.513E-02 0.228E-02
DAV: 16 -0.771233669008E+03 0.28430E-05 -0.12937E-04 3168 0.331E-02 0.146E-02
DAV: 17 -0.771233666641E+03 0.23667E-05 -0.17650E-05 1908 0.937E-03
258 T= 619. E= -.76251726E+03 F= -.77123367E+03 E0= -.77123754E+03 EK= 0.87164E+01 SP= 0.00E+00 SK= 0.00E+00
259 T= 657. E= -.76315577E+03 F= -.77240924E+03 E0= -.77240924E+03 EK= 0.92535E+01 SP= 0.00E+00 SK= 0.00E+00
260 T= 602. E= -.76317590E+03 F= -.77165619E+03 E0= -.77165619E+03 EK= 0.84803E+01 SP= 0.00E+00 SK= 0.00E+00
261 T= 618. E= -.76361785E+03 F= -.77232081E+03 E0= -.77232081E+03 EK= 0.87030E+01 SP= 0.00E+00 SK= 0.00E+00
262 T= 640. E= -.76365176E+03 F= -.77266822E+03 E0= -.77266822E+03 EK= 0.90165E+01 SP= 0.00E+00 SK= 0.00E+00
263 T= 685. E= -.76314999E+03 F= -.77279838E+03 E0= -.77279838E+03 EK= 0.96484E+01 SP= 0.00E+00 SK= 0.00E+00
264 T= 721. E= -.76344019E+03 F= -.77359480E+03 E0= -.77359480E+03 EK= 0.10155E+02 SP= 0.00E+00 SK= 0.00E+00
265 T= 674. E= -.76350713E+03 F= -.77299867E+03 E0= -.77299867E+03 EK= 0.94915E+01 SP= 0.00E+00 SK= 0.00E+00
266 T= 697. E= -.76366026E+03 F= -.77347378E+03 E0= -.77347378E+03 EK= 0.98135E+01 SP= 0.00E+00 SK= 0.00E+00
267 T= 655. E= -.76354247E+03 F= -.77277443E+03 E0= -.77277443E+03 EK= 0.92320E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742176291041E+03 0.29057E+02 -0.92039E+03 2592 0.199E+02
DAV: 2 -0.779707324364E+03 -0.37531E+02 -0.37510E+02 3024 0.353E+01
DAV: 3 -0.780122635627E+03 -0.41531E+00 -0.41520E+00 3168 0.392E+00
DAV: 4 -0.780133379901E+03 -0.10744E-01 -0.10743E-01 3096 0.572E-01 0.166E+01
DAV: 5 -0.774319845804E+03 0.58135E+01 -0.77278E+00 3204 0.710E+00 0.856E+00
DAV: 6 -0.773032262619E+03 0.12876E+01 -0.69542E+00 3168 0.624E+00 0.270E+00
DAV: 7 -0.773089383902E+03 -0.57121E-01 -0.12420E+00 3168 0.263E+00 0.220E+00
DAV: 8 -0.773085041288E+03 0.43426E-02 -0.12102E-01 3168 0.749E-01 0.119E+00
DAV: 9 -0.773079546542E+03 0.54947E-02 -0.27457E-02 3168 0.441E-01 0.539E-01
DAV: 10 -0.773077174362E+03 0.23722E-02 -0.87273E-03 3312 0.341E-01 0.203E-01
DAV: 11 -0.773077103813E+03 0.70549E-04 -0.88712E-03 3168 0.234E-01 0.130E-01
DAV: 12 -0.773076968172E+03 0.13564E-03 -0.99079E-04 3204 0.803E-02 0.815E-02
DAV: 13 -0.773076852195E+03 0.11598E-03 -0.33323E-04 3240 0.622E-02 0.337E-02
DAV: 14 -0.773076763334E+03 0.88861E-04 -0.25104E-04 3384 0.814E-02 0.263E-02
DAV: 15 -0.773076757495E+03 0.58393E-05 -0.19172E-04 3168 0.368E-02 0.175E-02
DAV: 16 -0.773076757183E+03 0.31193E-06 -0.37265E-05 2772 0.135E-02
268 T= 666. E= -.76369553E+03 F= -.77307676E+03 E0= -.77308062E+03 EK= 0.93812E+01 SP= 0.00E+00 SK= 0.00E+00
269 T= 630. E= -.76286056E+03 F= -.77173757E+03 E0= -.77173757E+03 EK= 0.88770E+01 SP= 0.00E+00 SK= 0.00E+00
270 T= 659. E= -.76315689E+03 F= -.77244785E+03 E0= -.77244785E+03 EK= 0.92910E+01 SP= 0.00E+00 SK= 0.00E+00
271 T= 648. E= -.76299081E+03 F= -.77211374E+03 E0= -.77211374E+03 EK= 0.91229E+01 SP= 0.00E+00 SK= 0.00E+00
272 T= 724. E= -.76344294E+03 F= -.77364597E+03 E0= -.77364597E+03 EK= 0.10203E+02 SP= 0.00E+00 SK= 0.00E+00
273 T= 621. E= -.76298345E+03 F= -.77173921E+03 E0= -.77173921E+03 EK= 0.87558E+01 SP= 0.00E+00 SK= 0.00E+00
274 T= 647. E= -.76422101E+03 F= -.77334307E+03 E0= -.77334307E+03 EK= 0.91221E+01 SP= 0.00E+00 SK= 0.00E+00
275 T= 615. E= -.76380423E+03 F= -.77247099E+03 E0= -.77247099E+03 EK= 0.86668E+01 SP= 0.00E+00 SK= 0.00E+00
276 T= 650. E= -.76371536E+03 F= -.77287789E+03 E0= -.77287789E+03 EK= 0.91625E+01 SP= 0.00E+00 SK= 0.00E+00
277 T= 641. E= -.76368694E+03 F= -.77271202E+03 E0= -.77271202E+03 EK= 0.90251E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745414146534E+03 0.27663E+02 -0.78968E+03 2592 0.183E+02
DAV: 2 -0.778264598801E+03 -0.32850E+02 -0.32824E+02 3132 0.328E+01
DAV: 3 -0.778645828355E+03 -0.38123E+00 -0.38114E+00 3168 0.375E+00
DAV: 4 -0.778655758299E+03 -0.99299E-02 -0.99284E-02 3168 0.545E-01 0.159E+01
DAV: 5 -0.773726022263E+03 0.49297E+01 -0.75411E+00 3096 0.672E+00 0.835E+00
DAV: 6 -0.772705210646E+03 0.10208E+01 -0.70889E+00 3060 0.574E+00 0.311E+00
DAV: 7 -0.772721937870E+03 -0.16727E-01 -0.17211E+00 3024 0.222E+00 0.251E+00
DAV: 8 -0.772705394227E+03 0.16544E-01 -0.15202E-01 3168 0.854E-01 0.153E+00
DAV: 9 -0.772703967227E+03 0.14270E-02 -0.29295E-02 3276 0.515E-01 0.697E-01
DAV: 10 -0.772698827122E+03 0.51401E-02 -0.15196E-02 3276 0.437E-01 0.210E-01
DAV: 11 -0.772698794451E+03 0.32671E-04 -0.12731E-02 3168 0.287E-01 0.161E-01
DAV: 12 -0.772698701222E+03 0.93229E-04 -0.13596E-03 3168 0.823E-02 0.118E-01
DAV: 13 -0.772698475827E+03 0.22540E-03 -0.32451E-04 3168 0.686E-02 0.700E-02
DAV: 14 -0.772698281004E+03 0.19482E-03 -0.80096E-04 3276 0.122E-01 0.473E-02
DAV: 15 -0.772698292618E+03 -0.11614E-04 -0.45773E-04 3168 0.516E-02 0.299E-02
DAV: 16 -0.772698289201E+03 0.34165E-05 -0.52061E-05 3060 0.158E-02
278 T= 623. E= -.76391643E+03 F= -.77269829E+03 E0= -.77270219E+03 EK= 0.87819E+01 SP= 0.00E+00 SK= 0.00E+00
279 T= 589. E= -.76492617E+03 F= -.77322421E+03 E0= -.77322421E+03 EK= 0.82980E+01 SP= 0.00E+00 SK= 0.00E+00
280 T= 604. E= -.76522620E+03 F= -.77373542E+03 E0= -.77373542E+03 EK= 0.85092E+01 SP= 0.00E+00 SK= 0.00E+00
281 T= 569. E= -.76570955E+03 F= -.77372805E+03 E0= -.77372805E+03 EK= 0.80185E+01 SP= 0.00E+00 SK= 0.00E+00
282 T= 536. E= -.76570856E+03 F= -.77326237E+03 E0= -.77326237E+03 EK= 0.75538E+01 SP= 0.00E+00 SK= 0.00E+00
283 T= 543. E= -.76594198E+03 F= -.77359604E+03 E0= -.77359604E+03 EK= 0.76541E+01 SP= 0.00E+00 SK= 0.00E+00
284 T= 558. E= -.76577288E+03 F= -.77363140E+03 E0= -.77363140E+03 EK= 0.78585E+01 SP= 0.00E+00 SK= 0.00E+00
285 T= 575. E= -.76587376E+03 F= -.77397863E+03 E0= -.77397863E+03 EK= 0.81049E+01 SP= 0.00E+00 SK= 0.00E+00
286 T= 578. E= -.76584503E+03 F= -.77399244E+03 E0= -.77399244E+03 EK= 0.81474E+01 SP= 0.00E+00 SK= 0.00E+00
287 T= 620. E= -.76591090E+03 F= -.77464335E+03 E0= -.77464335E+03 EK= 0.87324E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749706438737E+03 0.22992E+02 -0.71239E+03 2592 0.174E+02
DAV: 2 -0.779149860026E+03 -0.29443E+02 -0.29426E+02 3024 0.312E+01
DAV: 3 -0.779484794788E+03 -0.33493E+00 -0.33488E+00 3168 0.353E+00
DAV: 4 -0.779493662341E+03 -0.88676E-02 -0.88667E-02 3060 0.513E-01 0.149E+01
DAV: 5 -0.775420706812E+03 0.40730E+01 -0.47498E+00 3060 0.586E+00 0.777E+00
DAV: 6 -0.774545507373E+03 0.87520E+00 -0.56846E+00 3168 0.553E+00 0.215E+00
DAV: 7 -0.774593032652E+03 -0.47525E-01 -0.98019E-01 3168 0.231E+00 0.191E+00
DAV: 8 -0.774595852724E+03 -0.28201E-02 -0.85866E-02 3168 0.623E-01 0.102E+00
DAV: 9 -0.774592605565E+03 0.32472E-02 -0.22236E-02 3168 0.379E-01 0.453E-01
DAV: 10 -0.774591564806E+03 0.10408E-02 -0.86534E-03 3456 0.310E-01 0.166E-01
DAV: 11 -0.774591694647E+03 -0.12984E-03 -0.56630E-03 3168 0.169E-01 0.110E-01
DAV: 12 -0.774591633911E+03 0.60736E-04 -0.47214E-04 3168 0.528E-02 0.624E-02
DAV: 13 -0.774591588670E+03 0.45240E-04 -0.26163E-04 3168 0.552E-02 0.256E-02
DAV: 14 -0.774591562975E+03 0.25695E-04 -0.93511E-05 3348 0.483E-02 0.160E-02
DAV: 15 -0.774591561735E+03 0.12403E-05 -0.78768E-05 3168 0.233E-02
288 T= 651. E= -.76541907E+03 F= -.77459156E+03 E0= -.77459543E+03 EK= 0.91725E+01 SP= 0.00E+00 SK= 0.00E+00
289 T= 683. E= -.76530075E+03 F= -.77491943E+03 E0= -.77491943E+03 EK= 0.96187E+01 SP= 0.00E+00 SK= 0.00E+00
290 T= 661. E= -.76548809E+03 F= -.77480184E+03 E0= -.77480184E+03 EK= 0.93138E+01 SP= 0.00E+00 SK= 0.00E+00
291 T= 634. E= -.76529171E+03 F= -.77422505E+03 E0= -.77422505E+03 EK= 0.89333E+01 SP= 0.00E+00 SK= 0.00E+00
292 T= 638. E= -.76535803E+03 F= -.77434756E+03 E0= -.77434756E+03 EK= 0.89895E+01 SP= 0.00E+00 SK= 0.00E+00
293 T= 636. E= -.76560987E+03 F= -.77457669E+03 E0= -.77457669E+03 EK= 0.89668E+01 SP= 0.00E+00 SK= 0.00E+00
294 T= 604. E= -.76580529E+03 F= -.77431908E+03 E0= -.77431908E+03 EK= 0.85138E+01 SP= 0.00E+00 SK= 0.00E+00
295 T= 596. E= -.76628539E+03 F= -.77467576E+03 E0= -.77467576E+03 EK= 0.83904E+01 SP= 0.00E+00 SK= 0.00E+00
296 T= 594. E= -.76636704E+03 F= -.77473441E+03 E0= -.77473441E+03 EK= 0.83674E+01 SP= 0.00E+00 SK= 0.00E+00
297 T= 595. E= -.76691041E+03 F= -.77528882E+03 E0= -.77528882E+03 EK= 0.83784E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750287765941E+03 0.24304E+02 -0.76543E+03 2592 0.182E+02
DAV: 2 -0.781056741243E+03 -0.30769E+02 -0.30754E+02 3168 0.319E+01
DAV: 3 -0.781391217905E+03 -0.33448E+00 -0.33441E+00 3132 0.349E+00
DAV: 4 -0.781399906712E+03 -0.86888E-02 -0.86877E-02 3168 0.515E-01 0.155E+01
DAV: 5 -0.776507607047E+03 0.48923E+01 -0.63733E+00 3132 0.713E+00 0.796E+00
DAV: 6 -0.775560352002E+03 0.94726E+00 -0.68553E+00 3168 0.631E+00 0.254E+00
DAV: 7 -0.775597375014E+03 -0.37023E-01 -0.11513E+00 3168 0.255E+00 0.225E+00
DAV: 8 -0.775599089296E+03 -0.17143E-02 -0.16428E-01 3168 0.801E-01 0.112E+00
DAV: 9 -0.775598073854E+03 0.10154E-02 -0.14864E-01 3492 0.536E-01 0.635E-01
DAV: 10 -0.775592992491E+03 0.50814E-02 -0.11864E-02 3240 0.278E-01 0.360E-01
DAV: 11 -0.775590608201E+03 0.23843E-02 -0.46132E-02 3132 0.306E-01 0.299E-01
DAV: 12 -0.775589715355E+03 0.89285E-03 -0.20822E-02 3276 0.164E-01 0.132E-01
DAV: 13 -0.775589570016E+03 0.14534E-03 -0.10297E-03 2916 0.536E-02 0.849E-02
DAV: 14 -0.775589469876E+03 0.10014E-03 -0.19999E-04 3132 0.393E-02 0.403E-02
DAV: 15 -0.775589403856E+03 0.66019E-04 -0.36736E-04 3312 0.613E-02 0.258E-02
DAV: 16 -0.775589399784E+03 0.40725E-05 -0.12708E-04 3168 0.270E-02 0.149E-02
DAV: 17 -0.775589399152E+03 0.63191E-06 -0.14894E-05 2016 0.860E-03
298 T= 583. E= -.76737578E+03 F= -.77558940E+03 E0= -.77559756E+03 EK= 0.82136E+01 SP= 0.00E+00 SK= 0.00E+00
299 T= 584. E= -.76627799E+03 F= -.77450572E+03 E0= -.77450572E+03 EK= 0.82277E+01 SP= 0.00E+00 SK= 0.00E+00
300 T= 587. E= -.76599724E+03 F= -.77426742E+03 E0= -.77426742E+03 EK= 0.82702E+01 SP= 0.00E+00 SK= 0.00E+00
301 T= 615. E= -.76597058E+03 F= -.77464103E+03 E0= -.77464103E+03 EK= 0.86704E+01 SP= 0.00E+00 SK= 0.00E+00
302 T= 573. E= -.76640960E+03 F= -.77447783E+03 E0= -.77447783E+03 EK= 0.80682E+01 SP= 0.00E+00 SK= 0.00E+00
303 T= 537. E= -.76678177E+03 F= -.77434657E+03 E0= -.77434657E+03 EK= 0.75648E+01 SP= 0.00E+00 SK= 0.00E+00
304 T= 532. E= -.76680320E+03 F= -.77429223E+03 E0= -.77429223E+03 EK= 0.74890E+01 SP= 0.00E+00 SK= 0.00E+00
305 T= 568. E= -.76673192E+03 F= -.77472802E+03 E0= -.77472802E+03 EK= 0.79961E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.761420117257E+03 0.14169E+02 -0.51190E+03 2592 0.149E+02
DAV: 2 -0.779373582310E+03 -0.17953E+02 -0.17945E+02 3096 0.245E+01
DAV: 3 -0.779565506450E+03 -0.19192E+00 -0.19190E+00 3132 0.263E+00
DAV: 4 -0.779570827380E+03 -0.53209E-02 -0.53205E-02 3132 0.395E-01 0.141E+01
DAV: 5 -0.775670048125E+03 0.39008E+01 -0.46626E+00 3096 0.639E+00 0.740E+00
DAV: 6 -0.774859899848E+03 0.81015E+00 -0.51756E+00 3168 0.580E+00 0.239E+00
DAV: 7 -0.774895264139E+03 -0.35364E-01 -0.10509E+00 3168 0.248E+00 0.198E+00
DAV: 8 -0.774884756933E+03 0.10507E-01 -0.96996E-02 3168 0.703E-01 0.110E+00
DAV: 9 -0.774875270221E+03 0.94867E-02 -0.33028E-02 3168 0.448E-01 0.490E-01
DAV: 10 -0.774871043637E+03 0.42266E-02 -0.95022E-03 3312 0.400E-01 0.189E-01
DAV: 11 -0.774870889364E+03 0.15427E-03 -0.96236E-03 3168 0.250E-01 0.134E-01
DAV: 12 -0.774870663443E+03 0.22592E-03 -0.10768E-03 3168 0.848E-02 0.828E-02
DAV: 13 -0.774870443023E+03 0.22042E-03 -0.41358E-04 3204 0.744E-02 0.353E-02
DAV: 14 -0.774870337367E+03 0.10566E-03 -0.32071E-04 3384 0.830E-02 0.296E-02
DAV: 15 -0.774870341999E+03 -0.46321E-05 -0.24374E-04 3168 0.367E-02 0.155E-02
DAV: 16 -0.774870342475E+03 -0.47561E-06 -0.22592E-05 2304 0.103E-02
306 T= 591. E= -.76654167E+03 F= -.77487034E+03 E0= -.77487421E+03 EK= 0.83287E+01 SP= 0.00E+00 SK= 0.00E+00
307 T= 579. E= -.76680069E+03 F= -.77495350E+03 E0= -.77495350E+03 EK= 0.81528E+01 SP= 0.00E+00 SK= 0.00E+00
308 T= 566. E= -.76715667E+03 F= -.77513812E+03 E0= -.77513812E+03 EK= 0.79815E+01 SP= 0.00E+00 SK= 0.00E+00
309 T= 551. E= -.76697231E+03 F= -.77473082E+03 E0= -.77473082E+03 EK= 0.77585E+01 SP= 0.00E+00 SK= 0.00E+00
310 T= 573. E= -.76684140E+03 F= -.77491877E+03 E0= -.77491877E+03 EK= 0.80774E+01 SP= 0.00E+00 SK= 0.00E+00
311 T= 592. E= -.76660885E+03 F= -.77494799E+03 E0= -.77494799E+03 EK= 0.83391E+01 SP= 0.00E+00 SK= 0.00E+00
312 T= 595. E= -.76684404E+03 F= -.77522697E+03 E0= -.77522697E+03 EK= 0.83829E+01 SP= 0.00E+00 SK= 0.00E+00
313 T= 566. E= -.76733626E+03 F= -.77530571E+03 E0= -.77530571E+03 EK= 0.79694E+01 SP= 0.00E+00 SK= 0.00E+00
314 T= 547. E= -.76771789E+03 F= -.77542262E+03 E0= -.77542262E+03 EK= 0.77047E+01 SP= 0.00E+00 SK= 0.00E+00
315 T= 590. E= -.76740268E+03 F= -.77572075E+03 E0= -.77572075E+03 EK= 0.83181E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752466280737E+03 0.22404E+02 -0.72229E+03 2592 0.175E+02
DAV: 2 -0.780219529442E+03 -0.27753E+02 -0.27741E+02 2988 0.302E+01
DAV: 3 -0.780530960576E+03 -0.31143E+00 -0.31136E+00 3168 0.335E+00
DAV: 4 -0.780538964048E+03 -0.80035E-02 -0.80025E-02 3096 0.489E-01 0.146E+01
DAV: 5 -0.776196451307E+03 0.43425E+01 -0.53488E+00 3168 0.619E+00 0.768E+00
DAV: 6 -0.775103637155E+03 0.10928E+01 -0.56827E+00 3168 0.568E+00 0.234E+00
DAV: 7 -0.775150658101E+03 -0.47021E-01 -0.11392E+00 3168 0.258E+00 0.182E+00
DAV: 8 -0.775141763592E+03 0.88945E-02 -0.10766E-01 3168 0.779E-01 0.907E-01
DAV: 9 -0.775134091836E+03 0.76718E-02 -0.29658E-02 3168 0.416E-01 0.382E-01
DAV: 10 -0.775131931409E+03 0.21604E-02 -0.90590E-03 3420 0.378E-01 0.173E-01
DAV: 11 -0.775132080202E+03 -0.14879E-03 -0.77824E-03 3168 0.211E-01 0.149E-01
DAV: 12 -0.775131953537E+03 0.12667E-03 -0.72160E-04 3168 0.596E-02 0.990E-02
DAV: 13 -0.775131764614E+03 0.18892E-03 -0.50231E-04 3168 0.667E-02 0.398E-02
DAV: 14 -0.775131703082E+03 0.61531E-04 -0.33246E-04 3204 0.712E-02 0.458E-02
DAV: 15 -0.775131690587E+03 0.12496E-04 -0.23745E-04 3168 0.398E-02 0.162E-02
DAV: 16 -0.775131691061E+03 -0.47471E-06 -0.27623E-05 2340 0.110E-02
316 T= 576. E= -.76702011E+03 F= -.77513169E+03 E0= -.77513872E+03 EK= 0.81116E+01 SP= 0.00E+00 SK= 0.00E+00
317 T= 532. E= -.76762290E+03 F= -.77511619E+03 E0= -.77511619E+03 EK= 0.74933E+01 SP= 0.00E+00 SK= 0.00E+00
318 T= 562. E= -.76765448E+03 F= -.77557498E+03 E0= -.77557498E+03 EK= 0.79205E+01 SP= 0.00E+00 SK= 0.00E+00
319 T= 574. E= -.76779135E+03 F= -.77588423E+03 E0= -.77588423E+03 EK= 0.80929E+01 SP= 0.00E+00 SK= 0.00E+00
320 T= 566. E= -.76741283E+03 F= -.77538052E+03 E0= -.77538052E+03 EK= 0.79677E+01 SP= 0.00E+00 SK= 0.00E+00
321 T= 592. E= -.76704918E+03 F= -.77538450E+03 E0= -.77538450E+03 EK= 0.83353E+01 SP= 0.00E+00 SK= 0.00E+00
322 T= 614. E= -.76646857E+03 F= -.77512091E+03 E0= -.77512091E+03 EK= 0.86523E+01 SP= 0.00E+00 SK= 0.00E+00
323 T= 617. E= -.76678396E+03 F= -.77548026E+03 E0= -.77548026E+03 EK= 0.86963E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.761813675381E+03 0.13318E+02 -0.47427E+03 2592 0.143E+02
DAV: 2 -0.778517800089E+03 -0.16704E+02 -0.16695E+02 3168 0.236E+01
DAV: 3 -0.778695023666E+03 -0.17722E+00 -0.17720E+00 3168 0.254E+00
DAV: 4 -0.778699950676E+03 -0.49270E-02 -0.49265E-02 3168 0.379E-01 0.137E+01
DAV: 5 -0.775080919566E+03 0.36190E+01 -0.41440E+00 3240 0.566E+00 0.730E+00
DAV: 6 -0.774150049218E+03 0.93087E+00 -0.51179E+00 3168 0.600E+00 0.203E+00
DAV: 7 -0.774208205496E+03 -0.58156E-01 -0.12088E+00 3168 0.258E+00 0.188E+00
DAV: 8 -0.774195919438E+03 0.12286E-01 -0.89712E-02 3168 0.695E-01 0.112E+00
DAV: 9 -0.774181749605E+03 0.14170E-01 -0.50077E-02 3168 0.498E-01 0.487E-01
DAV: 10 -0.774177044400E+03 0.47052E-02 -0.10902E-02 3348 0.498E-01 0.266E-01
DAV: 11 -0.774176323322E+03 0.72108E-03 -0.15647E-02 3168 0.360E-01 0.153E-01
DAV: 12 -0.774175974650E+03 0.34867E-03 -0.28109E-03 3168 0.139E-01 0.829E-02
DAV: 13 -0.774175755370E+03 0.21928E-03 -0.31458E-04 3348 0.804E-02 0.498E-02
DAV: 14 -0.774175538669E+03 0.21670E-03 -0.33943E-04 3528 0.117E-01 0.283E-02
DAV: 15 -0.774175541117E+03 -0.24481E-05 -0.38309E-04 3168 0.514E-02 0.187E-02
DAV: 16 -0.774175545707E+03 -0.45894E-05 -0.73480E-05 3024 0.183E-02
324 T= 545. E= -.76649690E+03 F= -.77417555E+03 E0= -.77417945E+03 EK= 0.76786E+01 SP= 0.00E+00 SK= 0.00E+00
325 T= 559. E= -.76614136E+03 F= -.77401699E+03 E0= -.77401699E+03 EK= 0.78756E+01 SP= 0.00E+00 SK= 0.00E+00
326 T= 566. E= -.76595022E+03 F= -.77393102E+03 E0= -.77393102E+03 EK= 0.79808E+01 SP= 0.00E+00 SK= 0.00E+00
327 T= 587. E= -.76587439E+03 F= -.77414660E+03 E0= -.77414660E+03 EK= 0.82722E+01 SP= 0.00E+00 SK= 0.00E+00
328 T= 634. E= -.76550595E+03 F= -.77443664E+03 E0= -.77443664E+03 EK= 0.89307E+01 SP= 0.00E+00 SK= 0.00E+00
329 T= 652. E= -.76533937E+03 F= -.77453229E+03 E0= -.77453229E+03 EK= 0.91929E+01 SP= 0.00E+00 SK= 0.00E+00
330 T= 628. E= -.76567345E+03 F= -.77452308E+03 E0= -.77452308E+03 EK= 0.88496E+01 SP= 0.00E+00 SK= 0.00E+00
331 T= 572. E= -.76574974E+03 F= -.77380552E+03 E0= -.77380552E+03 EK= 0.80558E+01 SP= 0.00E+00 SK= 0.00E+00
332 T= 586. E= -.76564170E+03 F= -.77390300E+03 E0= -.77390300E+03 EK= 0.82613E+01 SP= 0.00E+00 SK= 0.00E+00
333 T= 628. E= -.76565702E+03 F= -.77449836E+03 E0= -.77449836E+03 EK= 0.88413E+01 SP= 0.00E+00 SK= 0.00E+00
334 T= 635. E= -.76567370E+03 F= -.77461419E+03 E0= -.77461419E+03 EK= 0.89405E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.744976316253E+03 0.29199E+02 -0.85964E+03 2592 0.191E+02
DAV: 2 -0.781183567393E+03 -0.36207E+02 -0.36185E+02 3024 0.346E+01
DAV: 3 -0.781575370346E+03 -0.39180E+00 -0.39173E+00 3132 0.382E+00
DAV: 4 -0.781585193770E+03 -0.98234E-02 -0.98222E-02 3096 0.553E-01 0.166E+01
DAV: 5 -0.776223666021E+03 0.53615E+01 -0.70497E+00 3060 0.744E+00 0.855E+00
DAV: 6 -0.775092648689E+03 0.11310E+01 -0.69231E+00 3168 0.637E+00 0.268E+00
DAV: 7 -0.775137486452E+03 -0.44838E-01 -0.13222E+00 3168 0.293E+00 0.214E+00
DAV: 8 -0.775134277514E+03 0.32089E-02 -0.14622E-01 3168 0.868E-01 0.108E+00
DAV: 9 -0.775126655950E+03 0.76216E-02 -0.34693E-02 3168 0.462E-01 0.500E-01
DAV: 10 -0.775122906356E+03 0.37496E-02 -0.93843E-03 3420 0.454E-01 0.201E-01
DAV: 11 -0.775123038161E+03 -0.13181E-03 -0.11067E-02 3168 0.258E-01 0.145E-01
DAV: 12 -0.775122862460E+03 0.17570E-03 -0.93766E-04 3168 0.741E-02 0.102E-01
DAV: 13 -0.775122579677E+03 0.28278E-03 -0.40377E-04 3168 0.837E-02 0.432E-02
DAV: 14 -0.775122459440E+03 0.12024E-03 -0.55646E-04 3240 0.111E-01 0.530E-02
DAV: 15 -0.775122448116E+03 0.11323E-04 -0.39988E-04 3168 0.510E-02 0.223E-02
DAV: 16 -0.775122448518E+03 -0.40204E-06 -0.54433E-05 3024 0.154E-02
335 T= 653. E= -.76592497E+03 F= -.77512245E+03 E0= -.77512632E+03 EK= 0.91975E+01 SP= 0.00E+00 SK= 0.00E+00
336 T= 640. E= -.76452677E+03 F= -.77354933E+03 E0= -.77354933E+03 EK= 0.90226E+01 SP= 0.00E+00 SK= 0.00E+00
337 T= 677. E= -.76514316E+03 F= -.77467755E+03 E0= -.77467755E+03 EK= 0.95344E+01 SP= 0.00E+00 SK= 0.00E+00
338 T= 603. E= -.76554525E+03 F= -.77404304E+03 E0= -.77404304E+03 EK= 0.84978E+01 SP= 0.00E+00 SK= 0.00E+00
339 T= 563. E= -.76606850E+03 F= -.77399701E+03 E0= -.77399701E+03 EK= 0.79285E+01 SP= 0.00E+00 SK= 0.00E+00
340 T= 579. E= -.76643200E+03 F= -.77458794E+03 E0= -.77458794E+03 EK= 0.81559E+01 SP= 0.00E+00 SK= 0.00E+00
341 T= 599. E= -.76687499E+03 F= -.77532081E+03 E0= -.77532081E+03 EK= 0.84458E+01 SP= 0.00E+00 SK= 0.00E+00
342 T= 604. E= -.76668761E+03 F= -.77520150E+03 E0= -.77520150E+03 EK= 0.85139E+01 SP= 0.00E+00 SK= 0.00E+00
343 T= 622. E= -.76703577E+03 F= -.77579371E+03 E0= -.77579371E+03 EK= 0.87579E+01 SP= 0.00E+00 SK= 0.00E+00
344 T= 598. E= -.76756674E+03 F= -.77599020E+03 E0= -.77599020E+03 EK= 0.84235E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749440187773E+03 0.25682E+02 -0.77692E+03 2592 0.183E+02
DAV: 2 -0.781373018050E+03 -0.31933E+02 -0.31914E+02 3096 0.325E+01
DAV: 3 -0.781729387415E+03 -0.35637E+00 -0.35630E+00 3168 0.360E+00
DAV: 4 -0.781738659763E+03 -0.92723E-02 -0.92713E-02 3096 0.528E-01 0.157E+01
DAV: 5 -0.777245102423E+03 0.44936E+01 -0.55992E+00 3060 0.647E+00 0.818E+00
DAV: 6 -0.776372762379E+03 0.87234E+00 -0.62493E+00 3168 0.571E+00 0.244E+00
DAV: 7 -0.776416624618E+03 -0.43862E-01 -0.10694E+00 3132 0.259E+00 0.189E+00
DAV: 8 -0.776423347861E+03 -0.67232E-02 -0.10979E-01 3132 0.827E-01 0.828E-01
DAV: 9 -0.776418137818E+03 0.52100E-02 -0.25175E-02 3168 0.402E-01 0.323E-01
DAV: 10 -0.776417517349E+03 0.62047E-03 -0.11166E-02 3204 0.339E-01 0.177E-01
DAV: 11 -0.776417668569E+03 -0.15122E-03 -0.55266E-03 3168 0.167E-01 0.120E-01
DAV: 12 -0.776417590151E+03 0.78418E-04 -0.50551E-04 3168 0.491E-02 0.774E-02
DAV: 13 -0.776417510288E+03 0.79862E-04 -0.47784E-04 3168 0.604E-02 0.338E-02
DAV: 14 -0.776417478106E+03 0.32182E-04 -0.12041E-04 3456 0.509E-02 0.279E-02
DAV: 15 -0.776417474335E+03 0.37717E-05 -0.11794E-04 3096 0.270E-02 0.118E-02
DAV: 16 -0.776417473655E+03 0.67995E-06 -0.92715E-06 1728 0.723E-03
345 T= 555. E= -.76859856E+03 F= -.77641747E+03 E0= -.77642134E+03 EK= 0.78189E+01 SP= 0.00E+00 SK= 0.00E+00
346 T= 536. E= -.76743439E+03 F= -.77498778E+03 E0= -.77498778E+03 EK= 0.75534E+01 SP= 0.00E+00 SK= 0.00E+00
347 T= 569. E= -.76735121E+03 F= -.77536411E+03 E0= -.77536411E+03 EK= 0.80129E+01 SP= 0.00E+00 SK= 0.00E+00
348 T= 539. E= -.76774558E+03 F= -.77533845E+03 E0= -.77533845E+03 EK= 0.75929E+01 SP= 0.00E+00 SK= 0.00E+00
349 T= 534. E= -.76784942E+03 F= -.77537166E+03 E0= -.77537166E+03 EK= 0.75222E+01 SP= 0.00E+00 SK= 0.00E+00
350 T= 535. E= -.76786470E+03 F= -.77539872E+03 E0= -.77539872E+03 EK= 0.75340E+01 SP= 0.00E+00 SK= 0.00E+00
351 T= 528. E= -.76810326E+03 F= -.77553697E+03 E0= -.77553697E+03 EK= 0.74337E+01 SP= 0.00E+00 SK= 0.00E+00
352 T= 557. E= -.76784710E+03 F= -.77569005E+03 E0= -.77569005E+03 EK= 0.78429E+01 SP= 0.00E+00 SK= 0.00E+00
353 T= 568. E= -.76800064E+03 F= -.77599940E+03 E0= -.77599940E+03 EK= 0.79988E+01 SP= 0.00E+00 SK= 0.00E+00
354 T= 576. E= -.76808728E+03 F= -.77620718E+03 E0= -.77620718E+03 EK= 0.81199E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755688495022E+03 0.20729E+02 -0.62785E+03 2592 0.165E+02
DAV: 2 -0.780498693122E+03 -0.24810E+02 -0.24792E+02 3240 0.283E+01
DAV: 3 -0.780751910265E+03 -0.25322E+00 -0.25317E+00 3096 0.309E+00
DAV: 4 -0.780758034261E+03 -0.61240E-02 -0.61232E-02 3168 0.430E-01 0.145E+01
DAV: 5 -0.777204460528E+03 0.35536E+01 -0.40666E+00 3168 0.543E+00 0.786E+00
DAV: 6 -0.776466681072E+03 0.73778E+00 -0.54448E+00 3168 0.571E+00 0.207E+00
DAV: 7 -0.776522204795E+03 -0.55524E-01 -0.11154E+00 3168 0.258E+00 0.178E+00
DAV: 8 -0.776519319739E+03 0.28851E-02 -0.90228E-02 3168 0.698E-01 0.101E+00
DAV: 9 -0.776510836770E+03 0.84830E-02 -0.38499E-02 3168 0.449E-01 0.451E-01
DAV: 10 -0.776507669890E+03 0.31669E-02 -0.10704E-02 3456 0.467E-01 0.236E-01
DAV: 11 -0.776507729050E+03 -0.59160E-04 -0.15095E-02 3168 0.306E-01 0.159E-01
DAV: 12 -0.776507441057E+03 0.28799E-03 -0.16910E-03 3168 0.937E-02 0.935E-02
DAV: 13 -0.776507241900E+03 0.19916E-03 -0.32018E-04 3168 0.687E-02 0.396E-02
DAV: 14 -0.776507088174E+03 0.15373E-03 -0.41700E-04 3276 0.116E-01 0.365E-02
DAV: 15 -0.776507099976E+03 -0.11802E-04 -0.34178E-04 3168 0.412E-02 0.234E-02
DAV: 16 -0.776507097714E+03 0.22619E-05 -0.49995E-05 3060 0.162E-02
355 T= 577. E= -.76838371E+03 F= -.77650710E+03 E0= -.77651097E+03 EK= 0.81234E+01 SP= 0.00E+00 SK= 0.00E+00
356 T= 572. E= -.76814282E+03 F= -.77620112E+03 E0= -.77620112E+03 EK= 0.80583E+01 SP= 0.00E+00 SK= 0.00E+00
357 T= 577. E= -.76816490E+03 F= -.77629794E+03 E0= -.77629794E+03 EK= 0.81330E+01 SP= 0.00E+00 SK= 0.00E+00
358 T= 577. E= -.76825125E+03 F= -.77637499E+03 E0= -.77637499E+03 EK= 0.81237E+01 SP= 0.00E+00 SK= 0.00E+00
359 T= 579. E= -.76859361E+03 F= -.77674613E+03 E0= -.77674613E+03 EK= 0.81525E+01 SP= 0.00E+00 SK= 0.00E+00
360 T= 607. E= -.76838950E+03 F= -.77694154E+03 E0= -.77694154E+03 EK= 0.85520E+01 SP= 0.00E+00 SK= 0.00E+00
361 T= 614. E= -.76799315E+03 F= -.77664252E+03 E0= -.77664252E+03 EK= 0.86494E+01 SP= 0.00E+00 SK= 0.00E+00
362 T= 639. E= -.76766416E+03 F= -.77666343E+03 E0= -.77666343E+03 EK= 0.89993E+01 SP= 0.00E+00 SK= 0.00E+00
363 T= 594. E= -.76807082E+03 F= -.77643632E+03 E0= -.77643632E+03 EK= 0.83655E+01 SP= 0.00E+00 SK= 0.00E+00
364 T= 559. E= -.76823157E+03 F= -.77610694E+03 E0= -.77610694E+03 EK= 0.78754E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750360170130E+03 0.26147E+02 -0.77811E+03 2592 0.184E+02
DAV: 2 -0.781478495208E+03 -0.31118E+02 -0.31104E+02 3132 0.322E+01
DAV: 3 -0.781812756417E+03 -0.33426E+00 -0.33421E+00 3168 0.347E+00
DAV: 4 -0.781821358805E+03 -0.86024E-02 -0.86014E-02 3168 0.511E-01 0.150E+01
DAV: 5 -0.777366421792E+03 0.44549E+01 -0.51655E+00 3132 0.624E+00 0.790E+00
DAV: 6 -0.776331387326E+03 0.10350E+01 -0.61871E+00 3168 0.608E+00 0.222E+00
DAV: 7 -0.776393829647E+03 -0.62442E-01 -0.12413E+00 3168 0.266E+00 0.201E+00
DAV: 8 -0.776390509645E+03 0.33200E-02 -0.97234E-02 3168 0.692E-01 0.118E+00
DAV: 9 -0.776383498741E+03 0.70109E-02 -0.35381E-02 3168 0.452E-01 0.561E-01
DAV: 10 -0.776379690422E+03 0.38083E-02 -0.11171E-02 3456 0.458E-01 0.241E-01
DAV: 11 -0.776379621968E+03 0.68454E-04 -0.12908E-02 3168 0.279E-01 0.139E-01
DAV: 12 -0.776379397588E+03 0.22438E-03 -0.14964E-03 3168 0.971E-02 0.726E-02
DAV: 13 -0.776379215211E+03 0.18238E-03 -0.35715E-04 3168 0.752E-02 0.379E-02
DAV: 14 -0.776379081682E+03 0.13353E-03 -0.26205E-04 3564 0.101E-01 0.243E-02
DAV: 15 -0.776379086211E+03 -0.45291E-05 -0.29325E-04 3168 0.444E-02 0.176E-02
DAV: 16 -0.776379088988E+03 -0.27770E-05 -0.46254E-05 3024 0.140E-02
365 T= 604. E= -.76787420E+03 F= -.77637909E+03 E0= -.77638296E+03 EK= 0.85049E+01 SP= 0.00E+00 SK= 0.00E+00
366 T= 624. E= -.76787628E+03 F= -.77666844E+03 E0= -.77666844E+03 EK= 0.87922E+01 SP= 0.00E+00 SK= 0.00E+00
367 T= 627. E= -.76793773E+03 F= -.77676627E+03 E0= -.77676627E+03 EK= 0.88285E+01 SP= 0.00E+00 SK= 0.00E+00
368 T= 625. E= -.76837622E+03 F= -.77718100E+03 E0= -.77718100E+03 EK= 0.88048E+01 SP= 0.00E+00 SK= 0.00E+00
369 T= 546. E= -.76902355E+03 F= -.77671825E+03 E0= -.77671825E+03 EK= 0.76947E+01 SP= 0.00E+00 SK= 0.00E+00
370 T= 492. E= -.76922474E+03 F= -.77615435E+03 E0= -.77615435E+03 EK= 0.69296E+01 SP= 0.00E+00 SK= 0.00E+00
371 T= 516. E= -.76928279E+03 F= -.77655449E+03 E0= -.77655449E+03 EK= 0.72717E+01 SP= 0.00E+00 SK= 0.00E+00
372 T= 508. E= -.76939492E+03 F= -.77655637E+03 E0= -.77655637E+03 EK= 0.71614E+01 SP= 0.00E+00 SK= 0.00E+00
373 T= 499. E= -.76933830E+03 F= -.77636796E+03 E0= -.77636796E+03 EK= 0.70297E+01 SP= 0.00E+00 SK= 0.00E+00
374 T= 512. E= -.76926286E+03 F= -.77647300E+03 E0= -.77647300E+03 EK= 0.72101E+01 SP= 0.00E+00 SK= 0.00E+00
375 T= 511. E= -.76920589E+03 F= -.77640584E+03 E0= -.77640584E+03 EK= 0.72000E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749824027293E+03 0.26555E+02 -0.76811E+03 2592 0.182E+02
DAV: 2 -0.781416185087E+03 -0.31592E+02 -0.31568E+02 3168 0.322E+01
DAV: 3 -0.781785137354E+03 -0.36895E+00 -0.36889E+00 3168 0.371E+00
DAV: 4 -0.781794696376E+03 -0.95590E-02 -0.95577E-02 3168 0.535E-01 0.147E+01
DAV: 5 -0.777587645766E+03 0.42071E+01 -0.51964E+00 3132 0.640E+00 0.765E+00
DAV: 6 -0.776674862862E+03 0.91278E+00 -0.54527E+00 3168 0.546E+00 0.229E+00
DAV: 7 -0.776723129336E+03 -0.48266E-01 -0.10063E+00 3132 0.244E+00 0.168E+00
DAV: 8 -0.776721375663E+03 0.17537E-02 -0.82661E-02 3168 0.716E-01 0.847E-01
DAV: 9 -0.776718380005E+03 0.29957E-02 -0.27282E-02 3168 0.426E-01 0.382E-01
DAV: 10 -0.776715926216E+03 0.24538E-02 -0.96336E-03 3600 0.372E-01 0.146E-01
DAV: 11 -0.776716098269E+03 -0.17205E-03 -0.59085E-03 3168 0.173E-01 0.109E-01
DAV: 12 -0.776715971172E+03 0.12710E-03 -0.35946E-04 3168 0.467E-02 0.727E-02
DAV: 13 -0.776715767042E+03 0.20413E-03 -0.52715E-04 3204 0.885E-02 0.328E-02
DAV: 14 -0.776715740348E+03 0.26694E-04 -0.26695E-04 3312 0.563E-02 0.342E-02
DAV: 15 -0.776715731725E+03 0.86225E-05 -0.16928E-04 3168 0.336E-02 0.125E-02
DAV: 16 -0.776715731070E+03 0.65510E-06 -0.14501E-05 1944 0.886E-03
376 T= 510. E= -.76952454E+03 F= -.77671573E+03 E0= -.77671960E+03 EK= 0.71912E+01 SP= 0.00E+00 SK= 0.00E+00
377 T= 501. E= -.76990152E+03 F= -.77696229E+03 E0= -.77696229E+03 EK= 0.70608E+01 SP= 0.00E+00 SK= 0.00E+00
378 T= 454. E= -.76995036E+03 F= -.77634099E+03 E0= -.77634099E+03 EK= 0.63906E+01 SP= 0.00E+00 SK= 0.00E+00
379 T= 483. E= -.76995169E+03 F= -.77675431E+03 E0= -.77675431E+03 EK= 0.68026E+01 SP= 0.00E+00 SK= 0.00E+00
380 T= 459. E= -.76954681E+03 F= -.77601894E+03 E0= -.77601894E+03 EK= 0.64721E+01 SP= 0.00E+00 SK= 0.00E+00
381 T= 491. E= -.76930908E+03 F= -.77622452E+03 E0= -.77622452E+03 EK= 0.69154E+01 SP= 0.00E+00 SK= 0.00E+00
382 T= 524. E= -.76920806E+03 F= -.77659753E+03 E0= -.77659753E+03 EK= 0.73895E+01 SP= 0.00E+00 SK= 0.00E+00
383 T= 507. E= -.76914121E+03 F= -.77628194E+03 E0= -.77628194E+03 EK= 0.71407E+01 SP= 0.00E+00 SK= 0.00E+00
384 T= 519. E= -.76937577E+03 F= -.77668767E+03 E0= -.77668767E+03 EK= 0.73119E+01 SP= 0.00E+00 SK= 0.00E+00
385 T= 537. E= -.76907647E+03 F= -.77663648E+03 E0= -.77663648E+03 EK= 0.75600E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.759462128605E+03 0.17254E+02 -0.60707E+03 2592 0.161E+02
DAV: 2 -0.781274982647E+03 -0.21813E+02 -0.21803E+02 3024 0.269E+01
DAV: 3 -0.781507789746E+03 -0.23281E+00 -0.23277E+00 3132 0.291E+00
DAV: 4 -0.781514088716E+03 -0.62990E-02 -0.62982E-02 3132 0.432E-01 0.132E+01
DAV: 5 -0.778122151838E+03 0.33919E+01 -0.38608E+00 3132 0.547E+00 0.696E+00
DAV: 6 -0.777310136877E+03 0.81201E+00 -0.46747E+00 3168 0.522E+00 0.197E+00
DAV: 7 -0.777350202171E+03 -0.40065E-01 -0.89075E-01 3132 0.234E+00 0.167E+00
DAV: 8 -0.777348706957E+03 0.14952E-02 -0.83588E-02 3168 0.649E-01 0.900E-01
DAV: 9 -0.777343333836E+03 0.53731E-02 -0.19981E-02 3168 0.363E-01 0.418E-01
DAV: 10 -0.777341203914E+03 0.21299E-02 -0.81656E-03 3420 0.408E-01 0.176E-01
DAV: 11 -0.777341387703E+03 -0.18379E-03 -0.87901E-03 3168 0.224E-01 0.132E-01
DAV: 12 -0.777341248153E+03 0.13955E-03 -0.81001E-04 3168 0.625E-02 0.893E-02
DAV: 13 -0.777341085410E+03 0.16274E-03 -0.31021E-04 3168 0.569E-02 0.396E-02
DAV: 14 -0.777341001400E+03 0.84011E-04 -0.29372E-04 3168 0.850E-02 0.374E-02
DAV: 15 -0.777340990342E+03 0.11057E-04 -0.22145E-04 3168 0.440E-02 0.163E-02
DAV: 16 -0.777340993120E+03 -0.27776E-05 -0.62975E-05 2952 0.168E-02
386 T= 612. E= -.76872459E+03 F= -.77734099E+03 E0= -.77734486E+03 EK= 0.86164E+01 SP= 0.00E+00 SK= 0.00E+00
387 T= 639. E= -.76787996E+03 F= -.77688713E+03 E0= -.77688713E+03 EK= 0.90072E+01 SP= 0.00E+00 SK= 0.00E+00
388 T= 682. E= -.76779938E+03 F= -.77741353E+03 E0= -.77741353E+03 EK= 0.96141E+01 SP= 0.00E+00 SK= 0.00E+00
389 T= 655. E= -.76758996E+03 F= -.77681874E+03 E0= -.77681874E+03 EK= 0.92288E+01 SP= 0.00E+00 SK= 0.00E+00
390 T= 619. E= -.76800408E+03 F= -.77672715E+03 E0= -.77672715E+03 EK= 0.87231E+01 SP= 0.00E+00 SK= 0.00E+00
391 T= 618. E= -.76756043E+03 F= -.77627207E+03 E0= -.77627207E+03 EK= 0.87116E+01 SP= 0.00E+00 SK= 0.00E+00
392 T= 657. E= -.76743642E+03 F= -.77669189E+03 E0= -.77669189E+03 EK= 0.92555E+01 SP= 0.00E+00 SK= 0.00E+00
393 T= 648. E= -.76693718E+03 F= -.77606321E+03 E0= -.77606321E+03 EK= 0.91260E+01 SP= 0.00E+00 SK= 0.00E+00
394 T= 648. E= -.76698846E+03 F= -.77611620E+03 E0= -.77611620E+03 EK= 0.91277E+01 SP= 0.00E+00 SK= 0.00E+00
395 T= 621. E= -.76713014E+03 F= -.77588646E+03 E0= -.77588646E+03 EK= 0.87563E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739707644998E+03 0.37633E+02 -0.92600E+03 2592 0.198E+02
DAV: 2 -0.781539591929E+03 -0.41832E+02 -0.41803E+02 3168 0.368E+01
DAV: 3 -0.782005353580E+03 -0.46576E+00 -0.46566E+00 3168 0.417E+00
DAV: 4 -0.782017241731E+03 -0.11888E-01 -0.11887E-01 3204 0.597E-01 0.165E+01
DAV: 5 -0.776879154647E+03 0.51381E+01 -0.58343E+00 3060 0.660E+00 0.874E+00
DAV: 6 -0.775731222076E+03 0.11479E+01 -0.67945E+00 3168 0.640E+00 0.247E+00
DAV: 7 -0.775800103141E+03 -0.68881E-01 -0.13672E+00 3168 0.282E+00 0.207E+00
DAV: 8 -0.775797117576E+03 0.29856E-02 -0.11412E-01 3168 0.801E-01 0.109E+00
DAV: 9 -0.775788571970E+03 0.85456E-02 -0.38216E-02 3168 0.486E-01 0.416E-01
DAV: 10 -0.775786218183E+03 0.23538E-02 -0.95522E-03 3384 0.416E-01 0.204E-01
DAV: 11 -0.775786252599E+03 -0.34416E-04 -0.11758E-02 3168 0.275E-01 0.147E-01
DAV: 12 -0.775785882573E+03 0.37003E-03 -0.17397E-03 3168 0.934E-02 0.728E-02
DAV: 13 -0.775785633571E+03 0.24900E-03 -0.34769E-04 3204 0.863E-02 0.315E-02
DAV: 14 -0.775785474671E+03 0.15890E-03 -0.33387E-04 3528 0.115E-01 0.317E-02
DAV: 15 -0.775785495364E+03 -0.20692E-04 -0.38715E-04 3024 0.414E-02 0.177E-02
DAV: 16 -0.775785494864E+03 0.49909E-06 -0.23120E-05 2448 0.126E-02
396 T= 605. E= -.76725773E+03 F= -.77578549E+03 E0= -.77578985E+03 EK= 0.85278E+01 SP= 0.00E+00 SK= 0.00E+00
397 T= 568. E= -.76767161E+03 F= -.77567316E+03 E0= -.77567316E+03 EK= 0.80015E+01 SP= 0.00E+00 SK= 0.00E+00
398 T= 575. E= -.76796197E+03 F= -.77606795E+03 E0= -.77606795E+03 EK= 0.81060E+01 SP= 0.00E+00 SK= 0.00E+00
399 T= 581. E= -.76785097E+03 F= -.77603897E+03 E0= -.77603897E+03 EK= 0.81880E+01 SP= 0.00E+00 SK= 0.00E+00
400 T= 575. E= -.76808618E+03 F= -.77619360E+03 E0= -.77619360E+03 EK= 0.81074E+01 SP= 0.00E+00 SK= 0.00E+00
401 T= 537. E= -.76838180E+03 F= -.77594798E+03 E0= -.77594798E+03 EK= 0.75662E+01 SP= 0.00E+00 SK= 0.00E+00
402 T= 541. E= -.76884447E+03 F= -.77647381E+03 E0= -.77647381E+03 EK= 0.76293E+01 SP= 0.00E+00 SK= 0.00E+00
403 T= 535. E= -.76877562E+03 F= -.77631553E+03 E0= -.77631553E+03 EK= 0.75399E+01 SP= 0.00E+00 SK= 0.00E+00
404 T= 551. E= -.76844065E+03 F= -.77620772E+03 E0= -.77620772E+03 EK= 0.77671E+01 SP= 0.00E+00 SK= 0.00E+00
405 T= 560. E= -.76853036E+03 F= -.77642456E+03 E0= -.77642456E+03 EK= 0.78942E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755472402177E+03 0.20313E+02 -0.70112E+03 2592 0.173E+02
DAV: 2 -0.782444305937E+03 -0.26972E+02 -0.26956E+02 3168 0.297E+01
DAV: 3 -0.782732036545E+03 -0.28773E+00 -0.28767E+00 3168 0.326E+00
DAV: 4 -0.782739823891E+03 -0.77873E-02 -0.77863E-02 3168 0.477E-01 0.152E+01
DAV: 5 -0.777740079679E+03 0.49997E+01 -0.64799E+00 3096 0.672E+00 0.781E+00
DAV: 6 -0.776555539208E+03 0.11845E+01 -0.58930E+00 3168 0.642E+00 0.244E+00
DAV: 7 -0.776609246620E+03 -0.53707E-01 -0.13653E+00 3168 0.286E+00 0.219E+00
DAV: 8 -0.776594423210E+03 0.14823E-01 -0.11306E-01 3168 0.726E-01 0.136E+00
DAV: 9 -0.776576611755E+03 0.17811E-01 -0.42433E-02 3168 0.536E-01 0.611E-01
DAV: 10 -0.776568147939E+03 0.84638E-02 -0.13051E-02 3276 0.599E-01 0.298E-01
DAV: 11 -0.776567051902E+03 0.10960E-02 -0.21577E-02 3168 0.441E-01 0.180E-01
DAV: 12 -0.776566713231E+03 0.33867E-03 -0.45758E-03 3168 0.174E-01 0.128E-01
DAV: 13 -0.776566334884E+03 0.37835E-03 -0.52252E-04 3168 0.813E-02 0.744E-02
DAV: 14 -0.776565901935E+03 0.43295E-03 -0.74735E-04 3204 0.169E-01 0.383E-02
DAV: 15 -0.776565916007E+03 -0.14072E-04 -0.59632E-04 3240 0.649E-02 0.225E-02
DAV: 16 -0.776565922539E+03 -0.65322E-05 -0.14400E-04 3024 0.256E-02 0.255E-02
DAV: 17 -0.776565920370E+03 0.21689E-05 -0.10175E-05 2052 0.820E-03
406 T= 599. E= -.76813163E+03 F= -.77656592E+03 E0= -.77656979E+03 EK= 0.84343E+01 SP= 0.00E+00 SK= 0.00E+00
407 T= 646. E= -.76696665E+03 F= -.77607320E+03 E0= -.77607320E+03 EK= 0.91066E+01 SP= 0.00E+00 SK= 0.00E+00
408 T= 657. E= -.76645493E+03 F= -.77570948E+03 E0= -.77570948E+03 EK= 0.92545E+01 SP= 0.00E+00 SK= 0.00E+00
409 T= 683. E= -.76657420E+03 F= -.77619785E+03 E0= -.77619785E+03 EK= 0.96237E+01 SP= 0.00E+00 SK= 0.00E+00
410 T= 659. E= -.76671848E+03 F= -.77599780E+03 E0= -.77599780E+03 EK= 0.92793E+01 SP= 0.00E+00 SK= 0.00E+00
411 T= 598. E= -.76683405E+03 F= -.77526442E+03 E0= -.77526442E+03 EK= 0.84304E+01 SP= 0.00E+00 SK= 0.00E+00
412 T= 575. E= -.76726043E+03 F= -.77535728E+03 E0= -.77535728E+03 EK= 0.80969E+01 SP= 0.00E+00 SK= 0.00E+00
413 T= 568. E= -.76704086E+03 F= -.77504140E+03 E0= -.77504140E+03 EK= 0.80005E+01 SP= 0.00E+00 SK= 0.00E+00
414 T= 600. E= -.76708277E+03 F= -.77554067E+03 E0= -.77554067E+03 EK= 0.84579E+01 SP= 0.00E+00 SK= 0.00E+00
415 T= 591. E= -.76726253E+03 F= -.77558949E+03 E0= -.77558949E+03 EK= 0.83270E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754622521770E+03 0.21943E+02 -0.69555E+03 2592 0.173E+02
DAV: 2 -0.781876546364E+03 -0.27254E+02 -0.27238E+02 3168 0.301E+01
DAV: 3 -0.782175522398E+03 -0.29898E+00 -0.29892E+00 3168 0.330E+00
DAV: 4 -0.782183576509E+03 -0.80541E-02 -0.80531E-02 3168 0.488E-01 0.155E+01
DAV: 5 -0.777433731338E+03 0.47498E+01 -0.53616E+00 3132 0.642E+00 0.823E+00
DAV: 6 -0.776270500323E+03 0.11632E+01 -0.64762E+00 3168 0.666E+00 0.232E+00
DAV: 7 -0.776344843905E+03 -0.74344E-01 -0.14710E+00 3168 0.296E+00 0.205E+00
DAV: 8 -0.776336353268E+03 0.84906E-02 -0.12791E-01 3168 0.821E-01 0.117E+00
DAV: 9 -0.776323780246E+03 0.12573E-01 -0.43710E-02 3168 0.513E-01 0.500E-01
DAV: 10 -0.776319102040E+03 0.46782E-02 -0.11423E-02 3456 0.525E-01 0.245E-01
DAV: 11 -0.776317928394E+03 0.11736E-02 -0.16551E-02 3168 0.385E-01 0.164E-01
DAV: 12 -0.776316838973E+03 0.10894E-02 -0.33137E-03 3168 0.159E-01 0.126E-01
DAV: 13 -0.776316108306E+03 0.73067E-03 -0.69705E-04 3168 0.833E-02 0.128E-01
DAV: 14 -0.776316805895E+03 -0.69759E-03 -0.47376E-04 3168 0.637E-02 0.141E-01
DAV: 15 -0.776317934763E+03 -0.11289E-02 -0.12110E-03 4032 0.136E-01 0.139E-01
DAV: 16 -0.776318790393E+03 -0.85563E-03 -0.38072E-03 3132 0.194E-01 0.101E-01
DAV: 17 -0.776322322880E+03 -0.35325E-02 -0.57725E-03 3960 0.365E-01 0.189E-01
DAV: 18 -0.776318446784E+03 0.38761E-02 -0.59861E-03 3492 0.370E-01 0.152E-01
DAV: 19 -0.776316903002E+03 0.15438E-02 -0.43841E-03 3816 0.236E-01 0.129E-01
DAV: 20 -0.776316919205E+03 -0.16203E-04 -0.12618E-03 3132 0.774E-02 0.111E-01
DAV: 21 -0.776313794323E+03 0.31249E-02 -0.48570E-03 4392 0.294E-01 0.116E-01
DAV: 22 -0.776313466176E+03 0.32815E-03 -0.29280E-03 3168 0.102E-01 0.712E-02
DAV: 23 -0.776313813991E+03 -0.34781E-03 -0.10026E-03 3168 0.624E-02 0.105E-01
DAV: 24 -0.776313741347E+03 0.72644E-04 -0.55848E-05 2952 0.134E-02 0.982E-02
DAV: 25 -0.776313589102E+03 0.15225E-03 -0.11320E-04 2304 0.254E-02 0.875E-02
DAV: 26 -0.776314031450E+03 -0.44235E-03 -0.93783E-04 4320 0.714E-02 0.118E-01
DAV: 27 -0.776313542086E+03 0.48936E-03 -0.10417E-02 4284 0.202E-01 0.103E-01
DAV: 28 -0.776313609171E+03 -0.67085E-04 -0.46893E-04 2880 0.316E-02 0.117E-01
DAV: 29 -0.776313602510E+03 0.66608E-05 -0.48043E-06 2160 0.408E-03
416 T= 587. E= -.76803833E+03 F= -.77631360E+03 E0= -.77632262E+03 EK= 0.82753E+01 SP= 0.00E+00 SK= 0.00E+00
417 T= 551. E= -.76826852E+03 F= -.77602532E+03 E0= -.77602532E+03 EK= 0.77568E+01 SP= 0.00E+00 SK= 0.00E+00
418 T= 587. E= -.76844566E+03 F= -.77670964E+03 E0= -.77670964E+03 EK= 0.82640E+01 SP= 0.00E+00 SK= 0.00E+00
419 T= 613. E= -.76855840E+03 F= -.77719445E+03 E0= -.77719445E+03 EK= 0.86361E+01 SP= 0.00E+00 SK= 0.00E+00
420 T= 597. E= -.76844736E+03 F= -.77686071E+03 E0= -.77686071E+03 EK= 0.84133E+01 SP= 0.00E+00 SK= 0.00E+00
421 T= 574. E= -.76872652E+03 F= -.77682061E+03 E0= -.77682061E+03 EK= 0.80941E+01 SP= 0.00E+00 SK= 0.00E+00
422 T= 566. E= -.76880971E+03 F= -.77679053E+03 E0= -.77679053E+03 EK= 0.79808E+01 SP= 0.00E+00 SK= 0.00E+00
423 T= 553. E= -.76879920E+03 F= -.77658593E+03 E0= -.77658593E+03 EK= 0.77867E+01 SP= 0.00E+00 SK= 0.00E+00
424 T= 517. E= -.76888894E+03 F= -.77616886E+03 E0= -.77616886E+03 EK= 0.72799E+01 SP= 0.00E+00 SK= 0.00E+00
425 T= 468. E= -.76913388E+03 F= -.77572705E+03 E0= -.77572705E+03 EK= 0.65932E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749511204779E+03 0.26802E+02 -0.73619E+03 2592 0.178E+02
DAV: 2 -0.781363571827E+03 -0.31852E+02 -0.31835E+02 2880 0.321E+01
DAV: 3 -0.781770027310E+03 -0.40646E+00 -0.40636E+00 3204 0.375E+00
DAV: 4 -0.781778932613E+03 -0.89053E-02 -0.89043E-02 3024 0.520E-01 0.157E+01
DAV: 5 -0.777256853083E+03 0.45221E+01 -0.56647E+00 3096 0.608E+00 0.828E+00
DAV: 6 -0.776258465603E+03 0.99839E+00 -0.63537E+00 3168 0.587E+00 0.236E+00
DAV: 7 -0.776322974492E+03 -0.64509E-01 -0.11947E+00 3168 0.254E+00 0.202E+00
DAV: 8 -0.776317230859E+03 0.57436E-02 -0.92816E-02 3168 0.678E-01 0.115E+00
DAV: 9 -0.776308787673E+03 0.84432E-02 -0.35041E-02 3168 0.461E-01 0.491E-01
DAV: 10 -0.776305524658E+03 0.32630E-02 -0.11219E-02 3312 0.430E-01 0.243E-01
DAV: 11 -0.776305625778E+03 -0.10112E-03 -0.12977E-02 3168 0.279E-01 0.176E-01
DAV: 12 -0.776305397663E+03 0.22811E-03 -0.13611E-03 3168 0.908E-02 0.103E-01
DAV: 13 -0.776305253433E+03 0.14423E-03 -0.29524E-04 3168 0.562E-02 0.525E-02
DAV: 14 -0.776305134660E+03 0.11877E-03 -0.49199E-04 3240 0.914E-02 0.348E-02
DAV: 15 -0.776305141594E+03 -0.69346E-05 -0.27975E-04 3168 0.365E-02 0.226E-02
DAV: 16 -0.776305136019E+03 0.55755E-05 -0.39539E-05 3096 0.159E-02
426 T= 457. E= -.76986250E+03 F= -.77630514E+03 E0= -.77631209E+03 EK= 0.64426E+01 SP= 0.00E+00 SK= 0.00E+00
427 T= 479. E= -.76951835E+03 F= -.77627339E+03 E0= -.77627339E+03 EK= 0.67550E+01 SP= 0.00E+00 SK= 0.00E+00
428 T= 563. E= -.76909178E+03 F= -.77702075E+03 E0= -.77702075E+03 EK= 0.79290E+01 SP= 0.00E+00 SK= 0.00E+00
429 T= 592. E= -.76840888E+03 F= -.77675290E+03 E0= -.77675290E+03 EK= 0.83440E+01 SP= 0.00E+00 SK= 0.00E+00
430 T= 577. E= -.76864561E+03 F= -.77677486E+03 E0= -.77677486E+03 EK= 0.81292E+01 SP= 0.00E+00 SK= 0.00E+00
431 T= 539. E= -.76856374E+03 F= -.77616203E+03 E0= -.77616203E+03 EK= 0.75983E+01 SP= 0.00E+00 SK= 0.00E+00
432 T= 522. E= -.76862209E+03 F= -.77598174E+03 E0= -.77598174E+03 EK= 0.73597E+01 SP= 0.00E+00 SK= 0.00E+00
433 T= 511. E= -.76894978E+03 F= -.77615577E+03 E0= -.77615577E+03 EK= 0.72060E+01 SP= 0.00E+00 SK= 0.00E+00
434 T= 547. E= -.76898075E+03 F= -.77668961E+03 E0= -.77668961E+03 EK= 0.77089E+01 SP= 0.00E+00 SK= 0.00E+00
435 T= 548. E= -.76824600E+03 F= -.77597159E+03 E0= -.77597159E+03 EK= 0.77256E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757136879418E+03 0.19168E+02 -0.65572E+03 2592 0.168E+02
DAV: 2 -0.781807252036E+03 -0.24670E+02 -0.24660E+02 3060 0.287E+01
DAV: 3 -0.782070796090E+03 -0.26354E+00 -0.26349E+00 3168 0.313E+00
DAV: 4 -0.782077905649E+03 -0.71096E-02 -0.71086E-02 3168 0.461E-01 0.154E+01
DAV: 5 -0.777935346459E+03 0.41426E+01 -0.56068E+00 3096 0.613E+00 0.798E+00
DAV: 6 -0.776995128277E+03 0.94022E+00 -0.49439E+00 3168 0.554E+00 0.252E+00
DAV: 7 -0.777040243155E+03 -0.45115E-01 -0.10910E+00 3168 0.258E+00 0.195E+00
DAV: 8 -0.777031769872E+03 0.84733E-02 -0.10147E-01 3168 0.742E-01 0.104E+00
DAV: 9 -0.777022974649E+03 0.87952E-02 -0.31443E-02 3168 0.452E-01 0.415E-01
DAV: 10 -0.777020481080E+03 0.24936E-02 -0.73523E-03 3312 0.384E-01 0.190E-01
DAV: 11 -0.777020366700E+03 0.11438E-03 -0.10084E-02 3168 0.274E-01 0.146E-01
DAV: 12 -0.777020209720E+03 0.15698E-03 -0.13197E-03 3168 0.824E-02 0.107E-01
DAV: 13 -0.777020010834E+03 0.19889E-03 -0.23642E-04 3168 0.567E-02 0.541E-02
DAV: 14 -0.777019817170E+03 0.19366E-03 -0.65831E-04 3168 0.125E-01 0.577E-02
DAV: 15 -0.777019825124E+03 -0.79539E-05 -0.37089E-04 3132 0.413E-02 0.338E-02
DAV: 16 -0.777019813335E+03 0.11789E-04 -0.63000E-05 3168 0.201E-02 0.183E-02
DAV: 17 -0.777019811268E+03 0.20676E-05 -0.11464E-05 1872 0.995E-03
436 T= 557. E= -.76917859E+03 F= -.77701981E+03 E0= -.77702370E+03 EK= 0.78412E+01 SP= 0.00E+00 SK= 0.00E+00
437 T= 536. E= -.76893921E+03 F= -.77649505E+03 E0= -.77649505E+03 EK= 0.75558E+01 SP= 0.00E+00 SK= 0.00E+00
438 T= 573. E= -.76842712E+03 F= -.77650534E+03 E0= -.77650534E+03 EK= 0.80782E+01 SP= 0.00E+00 SK= 0.00E+00
439 T= 600. E= -.76840584E+03 F= -.77685867E+03 E0= -.77685867E+03 EK= 0.84528E+01 SP= 0.00E+00 SK= 0.00E+00
440 T= 595. E= -.76814091E+03 F= -.77652229E+03 E0= -.77652229E+03 EK= 0.83814E+01 SP= 0.00E+00 SK= 0.00E+00
441 T= 617. E= -.76800186E+03 F= -.77669446E+03 E0= -.77669446E+03 EK= 0.86926E+01 SP= 0.00E+00 SK= 0.00E+00
442 T= 576. E= -.76759539E+03 F= -.77571250E+03 E0= -.77571250E+03 EK= 0.81171E+01 SP= 0.00E+00 SK= 0.00E+00
443 T= 573. E= -.76785027E+03 F= -.77592058E+03 E0= -.77592058E+03 EK= 0.80703E+01 SP= 0.00E+00 SK= 0.00E+00
444 T= 593. E= -.76839057E+03 F= -.77674328E+03 E0= -.77674328E+03 EK= 0.83527E+01 SP= 0.00E+00 SK= 0.00E+00
445 T= 564. E= -.76843160E+03 F= -.77637382E+03 E0= -.77637382E+03 EK= 0.79422E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753200861551E+03 0.23819E+02 -0.73027E+03 2592 0.177E+02
DAV: 2 -0.782484402778E+03 -0.29284E+02 -0.29264E+02 3168 0.311E+01
DAV: 3 -0.782809690048E+03 -0.32529E+00 -0.32521E+00 3168 0.343E+00
DAV: 4 -0.782818215867E+03 -0.85258E-02 -0.85243E-02 3168 0.506E-01 0.157E+01
DAV: 5 -0.778109782835E+03 0.47084E+01 -0.65010E+00 3132 0.665E+00 0.803E+00
DAV: 6 -0.777202408720E+03 0.90737E+00 -0.58202E+00 3168 0.540E+00 0.271E+00
DAV: 7 -0.777234284676E+03 -0.31876E-01 -0.10373E+00 3168 0.248E+00 0.199E+00
DAV: 8 -0.777233796342E+03 0.48833E-03 -0.12666E-01 3168 0.815E-01 0.988E-01
DAV: 9 -0.777232390423E+03 0.14059E-02 -0.29708E-02 3168 0.445E-01 0.477E-01
DAV: 10 -0.777229863164E+03 0.25273E-02 -0.11294E-02 3492 0.345E-01 0.164E-01
DAV: 11 -0.777230088502E+03 -0.22534E-03 -0.83095E-03 3168 0.192E-01 0.157E-01
DAV: 12 -0.777229934207E+03 0.15429E-03 -0.10795E-03 3096 0.608E-02 0.893E-02
DAV: 13 -0.777229872370E+03 0.61837E-04 -0.22575E-04 3168 0.358E-02 0.511E-02
DAV: 14 -0.777229816203E+03 0.56166E-04 -0.30249E-04 3348 0.592E-02 0.285E-02
DAV: 15 -0.777229796801E+03 0.19402E-04 -0.10565E-04 3492 0.396E-02 0.215E-02
DAV: 16 -0.777229797527E+03 -0.72629E-06 -0.63369E-05 2844 0.179E-02
446 T= 529. E= -.76977012E+03 F= -.77722980E+03 E0= -.77723776E+03 EK= 0.74597E+01 SP= 0.00E+00 SK= 0.00E+00
447 T= 499. E= -.76959949E+03 F= -.77663567E+03 E0= -.77663567E+03 EK= 0.70362E+01 SP= 0.00E+00 SK= 0.00E+00
448 T= 534. E= -.76936224E+03 F= -.77688722E+03 E0= -.77688722E+03 EK= 0.75250E+01 SP= 0.00E+00 SK= 0.00E+00
449 T= 533. E= -.76934029E+03 F= -.77684688E+03 E0= -.77684688E+03 EK= 0.75066E+01 SP= 0.00E+00 SK= 0.00E+00
450 T= 522. E= -.76932026E+03 F= -.77667707E+03 E0= -.77667707E+03 EK= 0.73568E+01 SP= 0.00E+00 SK= 0.00E+00
451 T= 503. E= -.76916079E+03 F= -.77624723E+03 E0= -.77624723E+03 EK= 0.70864E+01 SP= 0.00E+00 SK= 0.00E+00
452 T= 474. E= -.76870843E+03 F= -.77539330E+03 E0= -.77539330E+03 EK= 0.66849E+01 SP= 0.00E+00 SK= 0.00E+00
453 T= 508. E= -.76844562E+03 F= -.77560634E+03 E0= -.77560634E+03 EK= 0.71607E+01 SP= 0.00E+00 SK= 0.00E+00
454 T= 528. E= -.76846676E+03 F= -.77590845E+03 E0= -.77590845E+03 EK= 0.74417E+01 SP= 0.00E+00 SK= 0.00E+00
455 T= 597. E= -.76843924E+03 F= -.77684595E+03 E0= -.77684595E+03 EK= 0.84067E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.762241892898E+03 0.14988E+02 -0.56081E+03 2592 0.156E+02
DAV: 2 -0.781240490602E+03 -0.18999E+02 -0.18991E+02 3168 0.255E+01
DAV: 3 -0.781441662228E+03 -0.20117E+00 -0.20114E+00 3168 0.271E+00
DAV: 4 -0.781447199498E+03 -0.55373E-02 -0.55367E-02 3168 0.409E-01 0.145E+01
DAV: 5 -0.777751304680E+03 0.36959E+01 -0.52251E+00 3060 0.575E+00 0.752E+00
DAV: 6 -0.777021200804E+03 0.73010E+00 -0.45429E+00 3168 0.499E+00 0.240E+00
DAV: 7 -0.777065139277E+03 -0.43938E-01 -0.80798E-01 3168 0.201E+00 0.198E+00
DAV: 8 -0.777059338166E+03 0.58011E-02 -0.74994E-02 3168 0.635E-01 0.117E+00
DAV: 9 -0.777055732628E+03 0.36055E-02 -0.24025E-02 3168 0.418E-01 0.499E-01
DAV: 10 -0.777051954442E+03 0.37782E-02 -0.11030E-02 3636 0.353E-01 0.205E-01
DAV: 11 -0.777051468500E+03 0.48594E-03 -0.15995E-02 3132 0.256E-01 0.193E-01
DAV: 12 -0.777051246142E+03 0.22236E-03 -0.36570E-03 3168 0.966E-02 0.994E-02
DAV: 13 -0.777051105117E+03 0.14102E-03 -0.77643E-04 3060 0.529E-02 0.705E-02
DAV: 14 -0.777051022637E+03 0.82480E-04 -0.61213E-04 3168 0.556E-02 0.547E-02
DAV: 15 -0.777050965984E+03 0.56653E-04 -0.42114E-04 3312 0.526E-02 0.371E-02
DAV: 16 -0.777050949988E+03 0.15996E-04 -0.15920E-04 3168 0.278E-02 0.143E-02
DAV: 17 -0.777050947496E+03 0.24915E-05 -0.18681E-05 2304 0.127E-02
456 T= 615. E= -.76838270E+03 F= -.77705095E+03 E0= -.77706493E+03 EK= 0.86683E+01 SP= 0.00E+00 SK= 0.00E+00
457 T= 575. E= -.76839992E+03 F= -.77649787E+03 E0= -.77649787E+03 EK= 0.80979E+01 SP= 0.00E+00 SK= 0.00E+00
458 T= 575. E= -.76831041E+03 F= -.77641165E+03 E0= -.77641165E+03 EK= 0.81012E+01 SP= 0.00E+00 SK= 0.00E+00
459 T= 569. E= -.76843788E+03 F= -.77645503E+03 E0= -.77645503E+03 EK= 0.80171E+01 SP= 0.00E+00 SK= 0.00E+00
460 T= 504. E= -.76814179E+03 F= -.77524619E+03 E0= -.77524619E+03 EK= 0.71044E+01 SP= 0.00E+00 SK= 0.00E+00
461 T= 538. E= -.76839510E+03 F= -.77597265E+03 E0= -.77597265E+03 EK= 0.75775E+01 SP= 0.00E+00 SK= 0.00E+00
462 T= 545. E= -.76836024E+03 F= -.77604510E+03 E0= -.77604510E+03 EK= 0.76849E+01 SP= 0.00E+00 SK= 0.00E+00
463 T= 597. E= -.76828545E+03 F= -.77669059E+03 E0= -.77669059E+03 EK= 0.84051E+01 SP= 0.00E+00 SK= 0.00E+00
464 T= 584. E= -.76833916E+03 F= -.77656293E+03 E0= -.77656293E+03 EK= 0.82238E+01 SP= 0.00E+00 SK= 0.00E+00
465 T= 562. E= -.76863675E+03 F= -.77656027E+03 E0= -.77656027E+03 EK= 0.79235E+01 SP= 0.00E+00 SK= 0.00E+00
466 T= 570. E= -.76867283E+03 F= -.77670626E+03 E0= -.77670626E+03 EK= 0.80334E+01 SP= 0.00E+00 SK= 0.00E+00
467 T= 585. E= -.76824822E+03 F= -.77648473E+03 E0= -.77648473E+03 EK= 0.82365E+01 SP= 0.00E+00 SK= 0.00E+00
468 T= 585. E= -.76851521E+03 F= -.77675763E+03 E0= -.77675763E+03 EK= 0.82424E+01 SP= 0.00E+00 SK= 0.00E+00
469 T= 567. E= -.76867114E+03 F= -.77666541E+03 E0= -.77666541E+03 EK= 0.79943E+01 SP= 0.00E+00 SK= 0.00E+00
470 T= 578. E= -.76832826E+03 F= -.77646669E+03 E0= -.77646669E+03 EK= 0.81384E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.740756307880E+03 0.36295E+02 -0.89907E+03 2592 0.196E+02
DAV: 2 -0.781296187128E+03 -0.40540E+02 -0.40509E+02 3024 0.364E+01
DAV: 3 -0.781770330470E+03 -0.47414E+00 -0.47406E+00 3168 0.416E+00
DAV: 4 -0.781781408069E+03 -0.11078E-01 -0.11076E-01 3096 0.590E-01 0.153E+01
DAV: 5 -0.777369765897E+03 0.44116E+01 -0.63398E+00 3096 0.647E+00 0.790E+00
DAV: 6 -0.776535569166E+03 0.83420E+00 -0.52545E+00 3168 0.525E+00 0.272E+00
DAV: 7 -0.776560185360E+03 -0.24616E-01 -0.10352E+00 2952 0.249E+00 0.192E+00
DAV: 8 -0.776561962186E+03 -0.17768E-02 -0.24300E-01 3168 0.898E-01 0.112E+00
DAV: 9 -0.776558346614E+03 0.36156E-02 -0.13459E-01 3168 0.582E-01 0.674E-01
DAV: 10 -0.776555356150E+03 0.29905E-02 -0.57878E-02 3168 0.429E-01 0.351E-01
DAV: 11 -0.776553888944E+03 0.14672E-02 -0.11924E-02 3312 0.244E-01 0.127E-01
DAV: 12 -0.776553995399E+03 -0.10645E-03 -0.28987E-03 3168 0.120E-01 0.926E-02
DAV: 13 -0.776553968080E+03 0.27318E-04 -0.70402E-04 3348 0.530E-02 0.557E-02
DAV: 14 -0.776553946359E+03 0.21721E-04 -0.21391E-04 3168 0.437E-02 0.301E-02
DAV: 15 -0.776553916303E+03 0.30056E-04 -0.13201E-04 3132 0.436E-02 0.125E-02
DAV: 16 -0.776553914282E+03 0.20208E-05 -0.64892E-05 3132 0.226E-02
471 T= 575. E= -.76845816E+03 F= -.77655391E+03 E0= -.77657300E+03 EK= 0.80958E+01 SP= 0.00E+00 SK= 0.00E+00
472 T= 589. E= -.76800402E+03 F= -.77630485E+03 E0= -.77630485E+03 EK= 0.83008E+01 SP= 0.00E+00 SK= 0.00E+00
473 T= 564. E= -.76802780E+03 F= -.77597725E+03 E0= -.77597725E+03 EK= 0.79494E+01 SP= 0.00E+00 SK= 0.00E+00
474 T= 530. E= -.76842273E+03 F= -.77589367E+03 E0= -.77589367E+03 EK= 0.74709E+01 SP= 0.00E+00 SK= 0.00E+00
475 T= 564. E= -.76840507E+03 F= -.77634550E+03 E0= -.77634550E+03 EK= 0.79404E+01 SP= 0.00E+00 SK= 0.00E+00
476 T= 595. E= -.76828494E+03 F= -.77667241E+03 E0= -.77667241E+03 EK= 0.83875E+01 SP= 0.00E+00 SK= 0.00E+00
477 T= 595. E= -.76826567E+03 F= -.77664706E+03 E0= -.77664706E+03 EK= 0.83814E+01 SP= 0.00E+00 SK= 0.00E+00
478 T= 571. E= -.76842841E+03 F= -.77647141E+03 E0= -.77647141E+03 EK= 0.80430E+01 SP= 0.00E+00 SK= 0.00E+00
479 T= 571. E= -.76837795E+03 F= -.77642149E+03 E0= -.77642149E+03 EK= 0.80435E+01 SP= 0.00E+00 SK= 0.00E+00
480 T= 564. E= -.76796118E+03 F= -.77591207E+03 E0= -.77591207E+03 EK= 0.79509E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757488860583E+03 0.19065E+02 -0.63169E+03 2592 0.164E+02
DAV: 2 -0.781321801997E+03 -0.23833E+02 -0.23819E+02 3168 0.280E+01
DAV: 3 -0.781585227683E+03 -0.26343E+00 -0.26337E+00 3168 0.313E+00
DAV: 4 -0.781592585861E+03 -0.73582E-02 -0.73571E-02 3168 0.459E-01 0.152E+01
DAV: 5 -0.777478976978E+03 0.41136E+01 -0.51719E+00 3204 0.598E+00 0.797E+00
DAV: 6 -0.776596251093E+03 0.88273E+00 -0.55999E+00 3168 0.577E+00 0.250E+00
DAV: 7 -0.776668550730E+03 -0.72300E-01 -0.15567E+00 3168 0.242E+00 0.231E+00
DAV: 8 -0.776657765713E+03 0.10785E-01 -0.10866E-01 3096 0.740E-01 0.156E+00
DAV: 9 -0.776643930612E+03 0.13835E-01 -0.60581E-02 2916 0.703E-01 0.828E-01
DAV: 10 -0.776642295757E+03 0.16349E-02 -0.20650E-02 3168 0.363E-01 0.491E-01
DAV: 11 -0.776642751294E+03 -0.45554E-03 -0.45586E-02 3060 0.413E-01 0.415E-01
DAV: 12 -0.776640190997E+03 0.25603E-02 -0.64152E-03 2916 0.189E-01 0.209E-01
DAV: 13 -0.776639701844E+03 0.48915E-03 -0.30276E-03 3564 0.123E-01 0.856E-02
DAV: 14 -0.776639783855E+03 -0.82011E-04 -0.85730E-04 3024 0.722E-02 0.894E-02
DAV: 15 -0.776639671265E+03 0.11259E-03 -0.37191E-04 3168 0.546E-02 0.318E-02
DAV: 16 -0.776639656836E+03 0.14430E-04 -0.17633E-04 3456 0.427E-02 0.272E-02
DAV: 17 -0.776639647076E+03 0.97598E-05 -0.57182E-05 3132 0.241E-02
481 T= 568. E= -.76863602E+03 F= -.77663965E+03 E0= -.77665386E+03 EK= 0.80036E+01 SP= 0.00E+00 SK= 0.00E+00
482 T= 567. E= -.76794031E+03 F= -.77592612E+03 E0= -.77592612E+03 EK= 0.79858E+01 SP= 0.00E+00 SK= 0.00E+00
483 T= 537. E= -.76837379E+03 F= -.77594087E+03 E0= -.77594087E+03 EK= 0.75671E+01 SP= 0.00E+00 SK= 0.00E+00
484 T= 533. E= -.76866958E+03 F= -.77617473E+03 E0= -.77617473E+03 EK= 0.75051E+01 SP= 0.00E+00 SK= 0.00E+00
485 T= 577. E= -.76853040E+03 F= -.77665518E+03 E0= -.77665518E+03 EK= 0.81248E+01 SP= 0.00E+00 SK= 0.00E+00
486 T= 567. E= -.76911158E+03 F= -.77709917E+03 E0= -.77709917E+03 EK= 0.79876E+01 SP= 0.00E+00 SK= 0.00E+00
487 T= 566. E= -.76929437E+03 F= -.77727365E+03 E0= -.77727365E+03 EK= 0.79793E+01 SP= 0.00E+00 SK= 0.00E+00
488 T= 610. E= -.76872293E+03 F= -.77731156E+03 E0= -.77731156E+03 EK= 0.85886E+01 SP= 0.00E+00 SK= 0.00E+00
489 T= 602. E= -.76853195E+03 F= -.77700953E+03 E0= -.77700953E+03 EK= 0.84776E+01 SP= 0.00E+00 SK= 0.00E+00
490 T= 570. E= -.76848340E+03 F= -.77651521E+03 E0= -.77651521E+03 EK= 0.80318E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746813973270E+03 0.29826E+02 -0.83017E+03 2592 0.188E+02
DAV: 2 -0.782207081987E+03 -0.35393E+02 -0.35373E+02 3024 0.340E+01
DAV: 3 -0.782589934263E+03 -0.38285E+00 -0.38277E+00 3168 0.379E+00
DAV: 4 -0.782599710283E+03 -0.97760E-02 -0.97746E-02 3096 0.547E-01 0.165E+01
DAV: 5 -0.777423567140E+03 0.51761E+01 -0.73722E+00 3168 0.700E+00 0.843E+00
DAV: 6 -0.776369936335E+03 0.10536E+01 -0.61949E+00 3168 0.617E+00 0.270E+00
DAV: 7 -0.776424969876E+03 -0.55034E-01 -0.12994E+00 3168 0.272E+00 0.221E+00
DAV: 8 -0.776418278570E+03 0.66913E-02 -0.11673E-01 3168 0.758E-01 0.116E+00
DAV: 9 -0.776410059306E+03 0.82193E-02 -0.35563E-02 3168 0.442E-01 0.487E-01
DAV: 10 -0.776408195131E+03 0.18642E-02 -0.73657E-03 3204 0.315E-01 0.186E-01
DAV: 11 -0.776407994141E+03 0.20099E-03 -0.76264E-03 3168 0.236E-01 0.113E-01
DAV: 12 -0.776407887161E+03 0.10698E-03 -0.13422E-03 3168 0.928E-02 0.672E-02
DAV: 13 -0.776407799386E+03 0.87775E-04 -0.30589E-04 3168 0.557E-02 0.347E-02
DAV: 14 -0.776407715646E+03 0.83740E-04 -0.17243E-04 3168 0.709E-02 0.251E-02
DAV: 15 -0.776407715753E+03 -0.10724E-06 -0.16618E-04 3168 0.304E-02 0.158E-02
DAV: 16 -0.776407714373E+03 0.13805E-05 -0.15525E-05 2124 0.904E-03
491 T= 541. E= -.76878584E+03 F= -.77640771E+03 E0= -.77641163E+03 EK= 0.76219E+01 SP= 0.00E+00 SK= 0.00E+00
492 T= 551. E= -.76780785E+03 F= -.77556870E+03 E0= -.77556870E+03 EK= 0.77608E+01 SP= 0.00E+00 SK= 0.00E+00
493 T= 525. E= -.76799516E+03 F= -.77539220E+03 E0= -.77539220E+03 EK= 0.73970E+01 SP= 0.00E+00 SK= 0.00E+00
494 T= 518. E= -.76857069E+03 F= -.77587334E+03 E0= -.77587334E+03 EK= 0.73027E+01 SP= 0.00E+00 SK= 0.00E+00
495 T= 521. E= -.76813185E+03 F= -.77546937E+03 E0= -.77546937E+03 EK= 0.73375E+01 SP= 0.00E+00 SK= 0.00E+00
496 T= 538. E= -.76780575E+03 F= -.77538699E+03 E0= -.77538699E+03 EK= 0.75812E+01 SP= 0.00E+00 SK= 0.00E+00
497 T= 528. E= -.76771166E+03 F= -.77515329E+03 E0= -.77515329E+03 EK= 0.74416E+01 SP= 0.00E+00 SK= 0.00E+00
498 T= 510. E= -.76758790E+03 F= -.77477820E+03 E0= -.77477820E+03 EK= 0.71903E+01 SP= 0.00E+00 SK= 0.00E+00
499 T= 514. E= -.76734952E+03 F= -.77458647E+03 E0= -.77458647E+03 EK= 0.72370E+01 SP= 0.00E+00 SK= 0.00E+00
500 T= 549. E= -.76719484E+03 F= -.77493137E+03 E0= -.77493137E+03 EK= 0.77365E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752026422690E+03 0.24381E+02 -0.73204E+03 2592 0.178E+02
DAV: 2 -0.781104874767E+03 -0.29078E+02 -0.29063E+02 3060 0.308E+01
DAV: 3 -0.781418320623E+03 -0.31345E+00 -0.31339E+00 3132 0.339E+00
DAV: 4 -0.781426478853E+03 -0.81582E-02 -0.81572E-02 3168 0.493E-01 0.155E+01
DAV: 5 -0.776650147831E+03 0.47763E+01 -0.60941E+00 3060 0.653E+00 0.795E+00
DAV: 6 -0.775621324436E+03 0.10288E+01 -0.61967E+00 3168 0.603E+00 0.240E+00
DAV: 7 -0.775685630466E+03 -0.64306E-01 -0.11081E+00 3168 0.235E+00 0.221E+00
DAV: 8 -0.775684343068E+03 0.12874E-02 -0.87683E-02 3168 0.634E-01 0.121E+00
DAV: 9 -0.775680672482E+03 0.36706E-02 -0.26114E-02 3168 0.383E-01 0.478E-01
DAV: 10 -0.775679910499E+03 0.76198E-03 -0.69940E-03 3240 0.272E-01 0.183E-01
DAV: 11 -0.775680019098E+03 -0.10860E-03 -0.57959E-03 3168 0.181E-01 0.109E-01
DAV: 12 -0.775679945985E+03 0.73113E-04 -0.69948E-04 3204 0.715E-02 0.524E-02
DAV: 13 -0.775679939853E+03 0.61319E-05 -0.12162E-04 3168 0.337E-02 0.249E-02
DAV: 14 -0.775679922454E+03 0.17399E-04 -0.62577E-05 2988 0.422E-02 0.122E-02
DAV: 15 -0.775679923926E+03 -0.14718E-05 -0.66945E-05 3060 0.203E-02
501 T= 538. E= -.76809911E+03 F= -.77567992E+03 E0= -.77568382E+03 EK= 0.75808E+01 SP= 0.00E+00 SK= 0.00E+00
502 T= 512. E= -.76768312E+03 F= -.77489177E+03 E0= -.77489177E+03 EK= 0.72086E+01 SP= 0.00E+00 SK= 0.00E+00
503 T= 522. E= -.76757422E+03 F= -.77493196E+03 E0= -.77493196E+03 EK= 0.73577E+01 SP= 0.00E+00 SK= 0.00E+00
504 T= 540. E= -.76761881E+03 F= -.77523351E+03 E0= -.77523351E+03 EK= 0.76147E+01 SP= 0.00E+00 SK= 0.00E+00
505 T= 502. E= -.76778175E+03 F= -.77485225E+03 E0= -.77485225E+03 EK= 0.70705E+01 SP= 0.00E+00 SK= 0.00E+00
506 T= 530. E= -.76768480E+03 F= -.77515673E+03 E0= -.77515673E+03 EK= 0.74719E+01 SP= 0.00E+00 SK= 0.00E+00
507 T= 539. E= -.76729849E+03 F= -.77489149E+03 E0= -.77489149E+03 EK= 0.75930E+01 SP= 0.00E+00 SK= 0.00E+00
508 T= 562. E= -.76691477E+03 F= -.77482710E+03 E0= -.77482710E+03 EK= 0.79123E+01 SP= 0.00E+00 SK= 0.00E+00
509 T= 595. E= -.76600636E+03 F= -.77439197E+03 E0= -.77439197E+03 EK= 0.83856E+01 SP= 0.00E+00 SK= 0.00E+00
510 T= 638. E= -.76604793E+03 F= -.77504178E+03 E0= -.77504178E+03 EK= 0.89939E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751298273989E+03 0.24382E+02 -0.71064E+03 2592 0.175E+02
DAV: 2 -0.779984373168E+03 -0.28686E+02 -0.28668E+02 3132 0.306E+01
DAV: 3 -0.780304170858E+03 -0.31980E+00 -0.31974E+00 3132 0.345E+00
DAV: 4 -0.780313060770E+03 -0.88899E-02 -0.88889E-02 3168 0.506E-01 0.157E+01
DAV: 5 -0.775745543659E+03 0.45675E+01 -0.61571E+00 3168 0.615E+00 0.828E+00
DAV: 6 -0.774756684420E+03 0.98886E+00 -0.58814E+00 3168 0.561E+00 0.239E+00
DAV: 7 -0.774822830471E+03 -0.66146E-01 -0.11442E+00 3132 0.251E+00 0.203E+00
DAV: 8 -0.774822600632E+03 0.22984E-03 -0.21669E-01 3024 0.870E-01 0.122E+00
DAV: 9 -0.774816127349E+03 0.64733E-02 -0.29149E-02 3240 0.442E-01 0.614E-01
DAV: 10 -0.774815582534E+03 0.54482E-03 -0.60896E-02 3492 0.557E-01 0.520E-01
DAV: 11 -0.774812762020E+03 0.28205E-02 -0.40668E-02 3348 0.315E-01 0.151E-01
DAV: 12 -0.774812641159E+03 0.12086E-03 -0.22869E-03 3132 0.124E-01 0.923E-02
DAV: 13 -0.774812476934E+03 0.16423E-03 -0.60800E-04 3420 0.800E-02 0.553E-02
DAV: 14 -0.774812272668E+03 0.20427E-03 -0.76615E-04 4536 0.115E-01 0.758E-02
DAV: 15 -0.774812129592E+03 0.14308E-03 -0.46104E-04 3060 0.547E-02 0.465E-02
DAV: 16 -0.774812120925E+03 0.86669E-05 -0.72273E-05 3096 0.167E-02
511 T= 606. E= -.76627926E+03 F= -.77481212E+03 E0= -.77482828E+03 EK= 0.85329E+01 SP= 0.00E+00 SK= 0.00E+00
512 T= 604. E= -.76528937E+03 F= -.77379967E+03 E0= -.77379967E+03 EK= 0.85103E+01 SP= 0.00E+00 SK= 0.00E+00
513 T= 612. E= -.76532148E+03 F= -.77395013E+03 E0= -.77395013E+03 EK= 0.86286E+01 SP= 0.00E+00 SK= 0.00E+00
514 T= 636. E= -.76570518E+03 F= -.77467160E+03 E0= -.77467160E+03 EK= 0.89664E+01 SP= 0.00E+00 SK= 0.00E+00
515 T= 603. E= -.76585579E+03 F= -.77435749E+03 E0= -.77435749E+03 EK= 0.85017E+01 SP= 0.00E+00 SK= 0.00E+00
516 T= 605. E= -.76647720E+03 F= -.77499626E+03 E0= -.77499626E+03 EK= 0.85191E+01 SP= 0.00E+00 SK= 0.00E+00
517 T= 586. E= -.76634354E+03 F= -.77460113E+03 E0= -.77460113E+03 EK= 0.82576E+01 SP= 0.00E+00 SK= 0.00E+00
518 T= 639. E= -.76579046E+03 F= -.77479453E+03 E0= -.77479453E+03 EK= 0.90041E+01 SP= 0.00E+00 SK= 0.00E+00
519 T= 632. E= -.76578373E+03 F= -.77468135E+03 E0= -.77468135E+03 EK= 0.88976E+01 SP= 0.00E+00 SK= 0.00E+00
520 T= 602. E= -.76646649E+03 F= -.77494494E+03 E0= -.77494494E+03 EK= 0.84785E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748630493400E+03 0.26182E+02 -0.78752E+03 2592 0.184E+02
DAV: 2 -0.780879788329E+03 -0.32249E+02 -0.32228E+02 3132 0.326E+01
DAV: 3 -0.781234486579E+03 -0.35470E+00 -0.35462E+00 3168 0.360E+00
DAV: 4 -0.781243591272E+03 -0.91047E-02 -0.91033E-02 3168 0.526E-01 0.157E+01
DAV: 5 -0.776350338037E+03 0.48933E+01 -0.61394E+00 3132 0.648E+00 0.824E+00
DAV: 6 -0.775322873208E+03 0.10275E+01 -0.67018E+00 3168 0.617E+00 0.240E+00
DAV: 7 -0.775389034728E+03 -0.66162E-01 -0.12766E+00 3168 0.269E+00 0.203E+00
DAV: 8 -0.775389399732E+03 -0.36500E-03 -0.10998E-01 3168 0.743E-01 0.104E+00
DAV: 9 -0.775383275977E+03 0.61238E-02 -0.32304E-02 3168 0.432E-01 0.420E-01
DAV: 10 -0.775382514257E+03 0.76172E-03 -0.74929E-03 3276 0.328E-01 0.176E-01
DAV: 11 -0.775382609588E+03 -0.95331E-04 -0.75386E-03 3168 0.223E-01 0.121E-01
DAV: 12 -0.775382481310E+03 0.12828E-03 -0.10902E-03 3168 0.794E-02 0.647E-02
DAV: 13 -0.775382411806E+03 0.69504E-04 -0.18927E-04 3168 0.536E-02 0.309E-02
DAV: 14 -0.775382338994E+03 0.72812E-04 -0.14895E-04 3312 0.807E-02 0.199E-02
DAV: 15 -0.775382345081E+03 -0.60873E-05 -0.16015E-04 3168 0.288E-02 0.129E-02
DAV: 16 -0.775382343986E+03 0.10955E-05 -0.13857E-05 2016 0.103E-02
521 T= 579. E= -.76722550E+03 F= -.77538234E+03 E0= -.77538626E+03 EK= 0.81568E+01 SP= 0.00E+00 SK= 0.00E+00
522 T= 566. E= -.76666012E+03 F= -.77463212E+03 E0= -.77463212E+03 EK= 0.79720E+01 SP= 0.00E+00 SK= 0.00E+00
523 T= 556. E= -.76694325E+03 F= -.77477021E+03 E0= -.77477021E+03 EK= 0.78270E+01 SP= 0.00E+00 SK= 0.00E+00
524 T= 574. E= -.76732742E+03 F= -.77540998E+03 E0= -.77540998E+03 EK= 0.80826E+01 SP= 0.00E+00 SK= 0.00E+00
525 T= 551. E= -.76752744E+03 F= -.77528392E+03 E0= -.77528392E+03 EK= 0.77565E+01 SP= 0.00E+00 SK= 0.00E+00
526 T= 531. E= -.76786082E+03 F= -.77534319E+03 E0= -.77534319E+03 EK= 0.74824E+01 SP= 0.00E+00 SK= 0.00E+00
527 T= 529. E= -.76792595E+03 F= -.77538130E+03 E0= -.77538130E+03 EK= 0.74553E+01 SP= 0.00E+00 SK= 0.00E+00
528 T= 535. E= -.76797609E+03 F= -.77551416E+03 E0= -.77551416E+03 EK= 0.75381E+01 SP= 0.00E+00 SK= 0.00E+00
529 T= 514. E= -.76786822E+03 F= -.77511368E+03 E0= -.77511368E+03 EK= 0.72455E+01 SP= 0.00E+00 SK= 0.00E+00
530 T= 525. E= -.76792894E+03 F= -.77532773E+03 E0= -.77532773E+03 EK= 0.73988E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752694198036E+03 0.22688E+02 -0.72075E+03 2592 0.176E+02
DAV: 2 -0.781422521812E+03 -0.28728E+02 -0.28713E+02 3168 0.307E+01
DAV: 3 -0.781736687393E+03 -0.31417E+00 -0.31410E+00 3168 0.339E+00
DAV: 4 -0.781744976815E+03 -0.82894E-02 -0.82884E-02 3168 0.499E-01 0.159E+01
DAV: 5 -0.776763800757E+03 0.49812E+01 -0.63087E+00 3096 0.695E+00 0.830E+00
DAV: 6 -0.775660053076E+03 0.11037E+01 -0.68365E+00 3168 0.671E+00 0.257E+00
DAV: 7 -0.775712330690E+03 -0.52278E-01 -0.15121E+00 3168 0.299E+00 0.228E+00
DAV: 8 -0.775700864246E+03 0.11466E-01 -0.15446E-01 3168 0.908E-01 0.120E+00
DAV: 9 -0.775687902650E+03 0.12962E-01 -0.89216E-02 3168 0.620E-01 0.664E-01
DAV: 10 -0.775682012907E+03 0.58897E-02 -0.50710E-02 3708 0.504E-01 0.318E-01
DAV: 11 -0.775680202705E+03 0.18102E-02 -0.15142E-02 3384 0.356E-01 0.201E-01
DAV: 12 -0.775680118919E+03 0.83786E-04 -0.56099E-03 3168 0.175E-01 0.137E-01
DAV: 13 -0.775679606360E+03 0.51256E-03 -0.74559E-04 3168 0.905E-02 0.744E-02
DAV: 14 -0.775679215935E+03 0.39042E-03 -0.69231E-04 3276 0.130E-01 0.498E-02
DAV: 15 -0.775679097725E+03 0.11821E-03 -0.55172E-04 3528 0.108E-01 0.298E-02
DAV: 16 -0.775679119947E+03 -0.22222E-04 -0.41139E-04 3132 0.433E-02 0.258E-02
DAV: 17 -0.775679110192E+03 0.97549E-05 -0.13792E-05 2160 0.122E-02
531 T= 515. E= -.76842026E+03 F= -.77567911E+03 E0= -.77569600E+03 EK= 0.72588E+01 SP= 0.00E+00 SK= 0.00E+00
532 T= 535. E= -.76839941E+03 F= -.77593177E+03 E0= -.77593177E+03 EK= 0.75324E+01 SP= 0.00E+00 SK= 0.00E+00
533 T= 559. E= -.76811759E+03 F= -.77599241E+03 E0= -.77599241E+03 EK= 0.78748E+01 SP= 0.00E+00 SK= 0.00E+00
534 T= 586. E= -.76818512E+03 F= -.77644429E+03 E0= -.77644429E+03 EK= 0.82592E+01 SP= 0.00E+00 SK= 0.00E+00
535 T= 549. E= -.76804286E+03 F= -.77578304E+03 E0= -.77578304E+03 EK= 0.77402E+01 SP= 0.00E+00 SK= 0.00E+00
536 T= 551. E= -.76810649E+03 F= -.77586867E+03 E0= -.77586867E+03 EK= 0.77622E+01 SP= 0.00E+00 SK= 0.00E+00
537 T= 545. E= -.76789946E+03 F= -.77557829E+03 E0= -.77557829E+03 EK= 0.76788E+01 SP= 0.00E+00 SK= 0.00E+00
538 T= 539. E= -.76803891E+03 F= -.77562680E+03 E0= -.77562680E+03 EK= 0.75879E+01 SP= 0.00E+00 SK= 0.00E+00
539 T= 523. E= -.76835677E+03 F= -.77572515E+03 E0= -.77572515E+03 EK= 0.73684E+01 SP= 0.00E+00 SK= 0.00E+00
540 T= 542. E= -.76833448E+03 F= -.77597224E+03 E0= -.77597224E+03 EK= 0.76378E+01 SP= 0.00E+00 SK= 0.00E+00
541 T= 564. E= -.76833862E+03 F= -.77628103E+03 E0= -.77628103E+03 EK= 0.79424E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748342948566E+03 0.27336E+02 -0.81930E+03 2592 0.187E+02
DAV: 2 -0.782085707477E+03 -0.33743E+02 -0.33721E+02 3168 0.332E+01
DAV: 3 -0.782463092766E+03 -0.37739E+00 -0.37731E+00 3168 0.374E+00
DAV: 4 -0.782473114705E+03 -0.10022E-01 -0.10021E-01 3168 0.543E-01 0.151E+01
DAV: 5 -0.777901352528E+03 0.45718E+01 -0.54531E+00 3096 0.631E+00 0.795E+00
DAV: 6 -0.776781120207E+03 0.11202E+01 -0.64021E+00 3168 0.623E+00 0.239E+00
DAV: 7 -0.776838545035E+03 -0.57425E-01 -0.13355E+00 3168 0.275E+00 0.212E+00
DAV: 8 -0.776829418572E+03 0.91265E-02 -0.10570E-01 3168 0.707E-01 0.128E+00
DAV: 9 -0.776818811556E+03 0.10607E-01 -0.44427E-02 3168 0.477E-01 0.590E-01
DAV: 10 -0.776814057677E+03 0.47539E-02 -0.10857E-02 3312 0.443E-01 0.275E-01
DAV: 11 -0.776813480030E+03 0.57765E-03 -0.15156E-02 3168 0.331E-01 0.162E-01
DAV: 12 -0.776813268768E+03 0.21126E-03 -0.24627E-03 3168 0.124E-01 0.902E-02
DAV: 13 -0.776813065143E+03 0.20362E-03 -0.27058E-04 3168 0.627E-02 0.507E-02
DAV: 14 -0.776812859956E+03 0.20519E-03 -0.47686E-04 3348 0.111E-01 0.300E-02
DAV: 15 -0.776812871785E+03 -0.11830E-04 -0.33455E-04 3168 0.418E-02 0.224E-02
DAV: 16 -0.776812870041E+03 0.17441E-05 -0.50261E-05 3132 0.179E-02
542 T= 551. E= -.76905325E+03 F= -.77681287E+03 E0= -.77681827E+03 EK= 0.77596E+01 SP= 0.00E+00 SK= 0.00E+00
543 T= 539. E= -.76813245E+03 F= -.77572386E+03 E0= -.77572386E+03 EK= 0.75914E+01 SP= 0.00E+00 SK= 0.00E+00
544 T= 491. E= -.76826863E+03 F= -.77518954E+03 E0= -.77518954E+03 EK= 0.69209E+01 SP= 0.00E+00 SK= 0.00E+00
545 T= 491. E= -.76825586E+03 F= -.77517563E+03 E0= -.77517563E+03 EK= 0.69198E+01 SP= 0.00E+00 SK= 0.00E+00
546 T= 522. E= -.76827240E+03 F= -.77563237E+03 E0= -.77563237E+03 EK= 0.73600E+01 SP= 0.00E+00 SK= 0.00E+00
547 T= 555. E= -.76777547E+03 F= -.77559804E+03 E0= -.77559804E+03 EK= 0.78226E+01 SP= 0.00E+00 SK= 0.00E+00
548 T= 590. E= -.76771111E+03 F= -.77602199E+03 E0= -.77602199E+03 EK= 0.83109E+01 SP= 0.00E+00 SK= 0.00E+00
549 T= 581. E= -.76778363E+03 F= -.77596908E+03 E0= -.77596908E+03 EK= 0.81854E+01 SP= 0.00E+00 SK= 0.00E+00
550 T= 578. E= -.76753650E+03 F= -.77568307E+03 E0= -.77568307E+03 EK= 0.81466E+01 SP= 0.00E+00 SK= 0.00E+00
551 T= 576. E= -.76787445E+03 F= -.77598402E+03 E0= -.77598402E+03 EK= 0.81096E+01 SP= 0.00E+00 SK= 0.00E+00
552 T= 525. E= -.76801242E+03 F= -.77541168E+03 E0= -.77541168E+03 EK= 0.73993E+01 SP= 0.00E+00 SK= 0.00E+00
553 T= 563. E= -.76846714E+03 F= -.77639320E+03 E0= -.77639320E+03 EK= 0.79261E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749170927784E+03 0.27642E+02 -0.80009E+03 2592 0.185E+02
DAV: 2 -0.781773599950E+03 -0.32603E+02 -0.32583E+02 3132 0.329E+01
DAV: 3 -0.782127514972E+03 -0.35392E+00 -0.35384E+00 3132 0.359E+00
DAV: 4 -0.782136578178E+03 -0.90632E-02 -0.90619E-02 3168 0.527E-01 0.151E+01
DAV: 5 -0.777656616526E+03 0.44800E+01 -0.53819E+00 3096 0.627E+00 0.793E+00
DAV: 6 -0.776660670874E+03 0.99595E+00 -0.61856E+00 3168 0.600E+00 0.241E+00
DAV: 7 -0.776710997255E+03 -0.50326E-01 -0.10747E+00 3168 0.236E+00 0.208E+00
DAV: 8 -0.776728990045E+03 -0.17993E-01 -0.45886E-01 2880 0.866E-01 0.164E+00
DAV: 9 -0.776722466325E+03 0.65237E-02 -0.74788E-01 3600 0.913E-01 0.998E-01
DAV: 10 -0.776724296357E+03 -0.18300E-02 -0.33056E-02 3168 0.526E-01 0.558E-01
DAV: 11 -0.776722045867E+03 0.22505E-02 -0.10367E-02 3024 0.270E-01 0.290E-01
DAV: 12 -0.776720613862E+03 0.14320E-02 -0.69632E-03 2988 0.203E-01 0.179E-01
DAV: 13 -0.776720001673E+03 0.61219E-03 -0.16956E-03 3204 0.106E-01 0.135E-01
DAV: 14 -0.776719523082E+03 0.47859E-03 -0.34332E-04 3132 0.600E-02 0.143E-01
DAV: 15 -0.776717621765E+03 0.19013E-02 -0.11742E-03 4176 0.122E-01 0.263E-01
DAV: 16 -0.776718857204E+03 -0.12354E-02 -0.67350E-04 3708 0.780E-02 0.153E-01
DAV: 17 -0.776719760261E+03 -0.90306E-03 -0.72574E-04 3888 0.824E-02 0.105E-01
DAV: 18 -0.776720545254E+03 -0.78499E-03 -0.78437E-04 4032 0.916E-02 0.958E-02
DAV: 19 -0.776721673738E+03 -0.11285E-02 -0.11314E-03 3888 0.125E-01 0.127E-01
DAV: 20 -0.776721849040E+03 -0.17530E-03 -0.49102E-04 2880 0.419E-02 0.141E-01
DAV: 21 -0.776721856900E+03 -0.78599E-05 -0.63949E-06 2232 0.485E-03
554 T= 556. E= -.76888759E+03 F= -.77672186E+03 E0= -.77673056E+03 EK= 0.78343E+01 SP= 0.00E+00 SK= 0.00E+00
555 T= 557. E= -.76880206E+03 F= -.77664532E+03 E0= -.77664532E+03 EK= 0.78433E+01 SP= 0.00E+00 SK= 0.00E+00
556 T= 511. E= -.76931460E+03 F= -.77650797E+03 E0= -.77650797E+03 EK= 0.71934E+01 SP= 0.00E+00 SK= 0.00E+00
557 T= 490. E= -.76958064E+03 F= -.77648247E+03 E0= -.77648247E+03 EK= 0.69018E+01 SP= 0.00E+00 SK= 0.00E+00
558 T= 522. E= -.76966871E+03 F= -.77702699E+03 E0= -.77702699E+03 EK= 0.73583E+01 SP= 0.00E+00 SK= 0.00E+00
559 T= 548. E= -.76946413E+03 F= -.77718957E+03 E0= -.77718957E+03 EK= 0.77254E+01 SP= 0.00E+00 SK= 0.00E+00
560 T= 588. E= -.76912471E+03 F= -.77740574E+03 E0= -.77740574E+03 EK= 0.82810E+01 SP= 0.00E+00 SK= 0.00E+00
561 T= 581. E= -.76891052E+03 F= -.77709017E+03 E0= -.77709017E+03 EK= 0.81797E+01 SP= 0.00E+00 SK= 0.00E+00
562 T= 575. E= -.76902416E+03 F= -.77712726E+03 E0= -.77712726E+03 EK= 0.81031E+01 SP= 0.00E+00 SK= 0.00E+00
563 T= 580. E= -.76910798E+03 F= -.77728153E+03 E0= -.77728153E+03 EK= 0.81736E+01 SP= 0.00E+00 SK= 0.00E+00
564 T= 563. E= -.76941087E+03 F= -.77734611E+03 E0= -.77734611E+03 EK= 0.79352E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750221170673E+03 0.26501E+02 -0.76195E+03 2592 0.181E+02
DAV: 2 -0.782191557768E+03 -0.31970E+02 -0.31955E+02 2880 0.322E+01
DAV: 3 -0.782573658149E+03 -0.38210E+00 -0.38201E+00 3168 0.370E+00
DAV: 4 -0.782583193213E+03 -0.95351E-02 -0.95340E-02 3096 0.533E-01 0.149E+01
DAV: 5 -0.778622073064E+03 0.39611E+01 -0.52069E+00 3168 0.612E+00 0.772E+00
DAV: 6 -0.777799596585E+03 0.82248E+00 -0.52559E+00 3168 0.572E+00 0.234E+00
DAV: 7 -0.777847759803E+03 -0.48163E-01 -0.11450E+00 3168 0.239E+00 0.194E+00
DAV: 8 -0.777840522299E+03 0.72375E-02 -0.10465E-01 3096 0.656E-01 0.118E+00
DAV: 9 -0.777836512017E+03 0.40103E-02 -0.36203E-02 3168 0.479E-01 0.563E-01
DAV: 10 -0.777832957019E+03 0.35550E-02 -0.10713E-02 3240 0.368E-01 0.222E-01
DAV: 11 -0.777832604717E+03 0.35230E-03 -0.10866E-02 3168 0.250E-01 0.114E-01
DAV: 12 -0.777832389913E+03 0.21480E-03 -0.19552E-03 3240 0.109E-01 0.724E-02
DAV: 13 -0.777832245439E+03 0.14447E-03 -0.42078E-04 3240 0.703E-02 0.342E-02
DAV: 14 -0.777832115746E+03 0.12969E-03 -0.19134E-04 3708 0.742E-02 0.206E-02
DAV: 15 -0.777832073781E+03 0.41965E-04 -0.23088E-04 3528 0.546E-02 0.147E-02
DAV: 16 -0.777832061647E+03 0.12135E-04 -0.90752E-05 3132 0.268E-02 0.188E-02
DAV: 17 -0.777832050121E+03 0.11525E-04 -0.13016E-05 2196 0.129E-02 0.150E-02
DAV: 18 -0.777832025382E+03 0.24739E-04 -0.38877E-05 2916 0.238E-02 0.119E-02
DAV: 19 -0.777832029319E+03 -0.39368E-05 -0.13083E-05 2376 0.648E-03
565 T= 547. E= -.77012838E+03 F= -.77783203E+03 E0= -.77784223E+03 EK= 0.77037E+01 SP= 0.00E+00 SK= 0.00E+00
566 T= 546. E= -.76939841E+03 F= -.77708778E+03 E0= -.77708778E+03 EK= 0.76894E+01 SP= 0.00E+00 SK= 0.00E+00
567 T= 548. E= -.76942944E+03 F= -.77714403E+03 E0= -.77714403E+03 EK= 0.77146E+01 SP= 0.00E+00 SK= 0.00E+00
568 T= 543. E= -.76938088E+03 F= -.77702864E+03 E0= -.77702864E+03 EK= 0.76478E+01 SP= 0.00E+00 SK= 0.00E+00
569 T= 513. E= -.76933910E+03 F= -.77656988E+03 E0= -.77656988E+03 EK= 0.72308E+01 SP= 0.00E+00 SK= 0.00E+00
570 T= 517. E= -.76916616E+03 F= -.77645161E+03 E0= -.77645161E+03 EK= 0.72854E+01 SP= 0.00E+00 SK= 0.00E+00
571 T= 521. E= -.76898690E+03 F= -.77632295E+03 E0= -.77632295E+03 EK= 0.73360E+01 SP= 0.00E+00 SK= 0.00E+00
572 T= 547. E= -.76864484E+03 F= -.77635556E+03 E0= -.77635556E+03 EK= 0.77107E+01 SP= 0.00E+00 SK= 0.00E+00
573 T= 535. E= -.76857413E+03 F= -.77611531E+03 E0= -.77611531E+03 EK= 0.75412E+01 SP= 0.00E+00 SK= 0.00E+00
574 T= 527. E= -.76870591E+03 F= -.77613322E+03 E0= -.77613322E+03 EK= 0.74273E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752205149590E+03 0.25627E+02 -0.74239E+03 2592 0.178E+02
DAV: 2 -0.781829012550E+03 -0.29624E+02 -0.29610E+02 3168 0.312E+01
DAV: 3 -0.782152389075E+03 -0.32338E+00 -0.32333E+00 3168 0.340E+00
DAV: 4 -0.782160870576E+03 -0.84815E-02 -0.84807E-02 3168 0.502E-01 0.147E+01
DAV: 5 -0.777928309337E+03 0.42326E+01 -0.51025E+00 3204 0.609E+00 0.770E+00
DAV: 6 -0.776967820421E+03 0.96049E+00 -0.59801E+00 3168 0.595E+00 0.224E+00
DAV: 7 -0.777025893514E+03 -0.58073E-01 -0.11556E+00 3168 0.248E+00 0.201E+00
DAV: 8 -0.777020985617E+03 0.49079E-02 -0.91320E-02 3132 0.643E-01 0.121E+00
DAV: 9 -0.777015043973E+03 0.59416E-02 -0.27758E-02 3168 0.396E-01 0.568E-01
DAV: 10 -0.777012546081E+03 0.24979E-02 -0.92031E-03 3204 0.347E-01 0.241E-01
DAV: 11 -0.777012259470E+03 0.28661E-03 -0.81133E-03 3168 0.217E-01 0.163E-01
DAV: 12 -0.777012052862E+03 0.20661E-03 -0.17621E-03 3096 0.109E-01 0.779E-02
DAV: 13 -0.777011902800E+03 0.15006E-03 -0.46356E-04 3276 0.840E-02 0.369E-02
DAV: 14 -0.777011861223E+03 0.41576E-04 -0.22030E-04 3348 0.559E-02 0.259E-02
DAV: 15 -0.777011836525E+03 0.24699E-04 -0.10628E-04 3492 0.429E-02 0.102E-02
DAV: 16 -0.777011838228E+03 -0.17035E-05 -0.66546E-05 3168 0.221E-02
575 T= 566. E= -.76904350E+03 F= -.77701184E+03 E0= -.77702042E+03 EK= 0.79683E+01 SP= 0.00E+00 SK= 0.00E+00
576 T= 565. E= -.76855555E+03 F= -.77651621E+03 E0= -.77651621E+03 EK= 0.79607E+01 SP= 0.00E+00 SK= 0.00E+00
577 T= 515. E= -.76902156E+03 F= -.77627238E+03 E0= -.77627238E+03 EK= 0.72508E+01 SP= 0.00E+00 SK= 0.00E+00
578 T= 474. E= -.76949649E+03 F= -.77618052E+03 E0= -.77618052E+03 EK= 0.66840E+01 SP= 0.00E+00 SK= 0.00E+00
579 T= 463. E= -.76929999E+03 F= -.77582152E+03 E0= -.77582152E+03 EK= 0.65215E+01 SP= 0.00E+00 SK= 0.00E+00
580 T= 482. E= -.76899690E+03 F= -.77579241E+03 E0= -.77579241E+03 EK= 0.67955E+01 SP= 0.00E+00 SK= 0.00E+00
581 T= 494. E= -.76905308E+03 F= -.77601860E+03 E0= -.77601860E+03 EK= 0.69655E+01 SP= 0.00E+00 SK= 0.00E+00
582 T= 528. E= -.76927465E+03 F= -.77671946E+03 E0= -.77671946E+03 EK= 0.74448E+01 SP= 0.00E+00 SK= 0.00E+00
583 T= 549. E= -.76894383E+03 F= -.77667256E+03 E0= -.77667256E+03 EK= 0.77287E+01 SP= 0.00E+00 SK= 0.00E+00
584 T= 586. E= -.76883634E+03 F= -.77709756E+03 E0= -.77709756E+03 EK= 0.82612E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756741993969E+03 0.20270E+02 -0.67187E+03 2592 0.170E+02
DAV: 2 -0.782220168908E+03 -0.25478E+02 -0.25468E+02 3168 0.291E+01
DAV: 3 -0.782488545559E+03 -0.26838E+00 -0.26835E+00 3204 0.312E+00
DAV: 4 -0.782494889122E+03 -0.63436E-02 -0.63431E-02 3168 0.444E-01 0.144E+01
DAV: 5 -0.778727922683E+03 0.37670E+01 -0.51868E+00 3096 0.588E+00 0.743E+00
DAV: 6 -0.777975285827E+03 0.75264E+00 -0.48275E+00 3168 0.517E+00 0.236E+00
DAV: 7 -0.778025793260E+03 -0.50507E-01 -0.10217E+00 3168 0.234E+00 0.193E+00
DAV: 8 -0.778022455830E+03 0.33374E-02 -0.14645E-01 3168 0.700E-01 0.119E+00
DAV: 9 -0.778020688568E+03 0.17673E-02 -0.82758E-02 3168 0.582E-01 0.646E-01
DAV: 10 -0.778014229676E+03 0.64589E-02 -0.26559E-02 3456 0.466E-01 0.191E-01
DAV: 11 -0.778014321678E+03 -0.92003E-04 -0.96707E-03 3168 0.242E-01 0.117E-01
DAV: 12 -0.778014339833E+03 -0.18155E-04 -0.10147E-03 3168 0.677E-02 0.762E-02
DAV: 13 -0.778014204627E+03 0.13521E-03 -0.19441E-04 3168 0.500E-02 0.392E-02
DAV: 14 -0.778014094759E+03 0.10987E-03 -0.31404E-04 3240 0.828E-02 0.299E-02
DAV: 15 -0.778014076157E+03 0.18602E-04 -0.25680E-04 3168 0.491E-02 0.182E-02
DAV: 16 -0.778014072419E+03 0.37379E-05 -0.61829E-05 3096 0.173E-02
585 T= 613. E= -.76938257E+03 F= -.77801407E+03 E0= -.77802691E+03 EK= 0.86315E+01 SP= 0.00E+00 SK= 0.00E+00
586 T= 586. E= -.76873826E+03 F= -.77699975E+03 E0= -.77699975E+03 EK= 0.82615E+01 SP= 0.00E+00 SK= 0.00E+00
587 T= 541. E= -.76882776E+03 F= -.77645154E+03 E0= -.77645154E+03 EK= 0.76238E+01 SP= 0.00E+00 SK= 0.00E+00
588 T= 527. E= -.76888517E+03 F= -.77630947E+03 E0= -.77630947E+03 EK= 0.74243E+01 SP= 0.00E+00 SK= 0.00E+00
589 T= 539. E= -.76862843E+03 F= -.77621744E+03 E0= -.77621744E+03 EK= 0.75890E+01 SP= 0.00E+00 SK= 0.00E+00
590 T= 539. E= -.76836510E+03 F= -.77595474E+03 E0= -.77595474E+03 EK= 0.75896E+01 SP= 0.00E+00 SK= 0.00E+00
591 T= 551. E= -.76848702E+03 F= -.77624883E+03 E0= -.77624883E+03 EK= 0.77618E+01 SP= 0.00E+00 SK= 0.00E+00
592 T= 563. E= -.76827895E+03 F= -.77620982E+03 E0= -.77620982E+03 EK= 0.79309E+01 SP= 0.00E+00 SK= 0.00E+00
593 T= 547. E= -.76788238E+03 F= -.77558922E+03 E0= -.77558922E+03 EK= 0.77068E+01 SP= 0.00E+00 SK= 0.00E+00
594 T= 524. E= -.76763931E+03 F= -.77501683E+03 E0= -.77501683E+03 EK= 0.73775E+01 SP= 0.00E+00 SK= 0.00E+00
595 T= 501. E= -.76759525E+03 F= -.77465083E+03 E0= -.77465083E+03 EK= 0.70556E+01 SP= 0.00E+00 SK= 0.00E+00
596 T= 495. E= -.76762257E+03 F= -.77459788E+03 E0= -.77459788E+03 EK= 0.69753E+01 SP= 0.00E+00 SK= 0.00E+00
597 T= 507. E= -.76742994E+03 F= -.77457932E+03 E0= -.77457932E+03 EK= 0.71494E+01 SP= 0.00E+00 SK= 0.00E+00
598 T= 549. E= -.76734280E+03 F= -.77508472E+03 E0= -.77508472E+03 EK= 0.77419E+01 SP= 0.00E+00 SK= 0.00E+00
599 T= 582. E= -.76726771E+03 F= -.77546511E+03 E0= -.77546511E+03 EK= 0.81974E+01 SP= 0.00E+00 SK= 0.00E+00
600 T= 615. E= -.76744843E+03 F= -.77611924E+03 E0= -.77611924E+03 EK= 0.86708E+01 SP= 0.00E+00 SK= 0.00E+00
601 T= 609. E= -.76737280E+03 F= -.77595147E+03 E0= -.77595147E+03 EK= 0.85787E+01 SP= 0.00E+00 SK= 0.00E+00
602 T= 605. E= -.76762573E+03 F= -.77615343E+03 E0= -.77615343E+03 EK= 0.85277E+01 SP= 0.00E+00 SK= 0.00E+00
603 T= 562. E= -.76776601E+03 F= -.77568955E+03 E0= -.77568955E+03 EK= 0.79235E+01 SP= 0.00E+00 SK= 0.00E+00
604 T= 522. E= -.76854521E+03 F= -.77589809E+03 E0= -.77589809E+03 EK= 0.73529E+01 SP= 0.00E+00 SK= 0.00E+00
605 T= 511. E= -.76886870E+03 F= -.77607240E+03 E0= -.77607240E+03 EK= 0.72037E+01 SP= 0.00E+00 SK= 0.00E+00
606 T= 528. E= -.76897681E+03 F= -.77641490E+03 E0= -.77641490E+03 EK= 0.74381E+01 SP= 0.00E+00 SK= 0.00E+00
607 T= 554. E= -.76894572E+03 F= -.77674731E+03 E0= -.77674731E+03 EK= 0.78016E+01 SP= 0.00E+00 SK= 0.00E+00
608 T= 550. E= -.76885698E+03 F= -.77660663E+03 E0= -.77660663E+03 EK= 0.77496E+01 SP= 0.00E+00 SK= 0.00E+00
609 T= 554. E= -.76907078E+03 F= -.77688307E+03 E0= -.77688307E+03 EK= 0.78123E+01 SP= 0.00E+00 SK= 0.00E+00
610 T= 578. E= -.76863114E+03 F= -.77676928E+03 E0= -.77676928E+03 EK= 0.81381E+01 SP= 0.00E+00 SK= 0.00E+00
611 T= 583. E= -.76844318E+03 F= -.77666224E+03 E0= -.77666224E+03 EK= 0.82191E+01 SP= 0.00E+00 SK= 0.00E+00
612 T= 561. E= -.76859292E+03 F= -.77649495E+03 E0= -.77649495E+03 EK= 0.79020E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.685084555352E+03 0.92930E+02 -0.15902E+04 2592 0.259E+02
DAV: 2 -0.784576434439E+03 -0.99492E+02 -0.99229E+02 3168 0.558E+01
DAV: 3 -0.785636023187E+03 -0.10596E+01 -0.10592E+01 3168 0.608E+00
DAV: 4 -0.785652457122E+03 -0.16434E-01 -0.16433E-01 3168 0.755E-01 0.184E+01
DAV: 5 -0.778518830847E+03 0.71336E+01 -0.10199E+01 3168 0.835E+00 0.959E+00
DAV: 6 -0.777189329309E+03 0.13295E+01 -0.91120E+00 3168 0.677E+00 0.347E+00
DAV: 7 -0.777241409742E+03 -0.52080E-01 -0.15077E+00 3024 0.295E+00 0.231E+00
DAV: 8 -0.777248194864E+03 -0.67851E-02 -0.17824E-01 3168 0.890E-01 0.115E+00
DAV: 9 -0.777245498105E+03 0.26968E-02 -0.30474E-02 3168 0.509E-01 0.516E-01
DAV: 10 -0.777242678842E+03 0.28193E-02 -0.27789E-02 3600 0.433E-01 0.332E-01
DAV: 11 -0.777240558572E+03 0.21203E-02 -0.12117E-02 2988 0.221E-01 0.245E-01
DAV: 12 -0.777239197512E+03 0.13611E-02 -0.27124E-03 3096 0.113E-01 0.167E-01
DAV: 13 -0.777238308470E+03 0.88904E-03 -0.10120E-03 3276 0.991E-02 0.103E-01
DAV: 14 -0.777237601710E+03 0.70676E-03 -0.20349E-03 3312 0.158E-01 0.718E-02
DAV: 15 -0.777237570917E+03 0.30793E-04 -0.24944E-03 3240 0.993E-02 0.120E-01
DAV: 16 -0.777237197572E+03 0.37335E-03 -0.76647E-04 3276 0.655E-02 0.510E-02
DAV: 17 -0.777236916666E+03 0.28091E-03 -0.36199E-04 3564 0.853E-02 0.404E-02
DAV: 18 -0.777236706198E+03 0.21047E-03 -0.83393E-04 3960 0.119E-01 0.289E-02
DAV: 19 -0.777236749054E+03 -0.42855E-04 -0.47957E-04 3024 0.405E-02 0.310E-02
DAV: 20 -0.777236729371E+03 0.19683E-04 -0.44304E-05 2304 0.190E-02 0.200E-02
DAV: 21 -0.777236713616E+03 0.15755E-04 -0.37570E-05 2592 0.248E-02 0.767E-03
DAV: 22 -0.777236713706E+03 -0.89458E-07 -0.17128E-05 2268 0.107E-02
613 T= 584. E= -.76901125E+03 F= -.77723671E+03 E0= -.77726061E+03 EK= 0.82255E+01 SP= 0.00E+00 SK= 0.00E+00
614 T= 635. E= -.76846954E+03 F= -.77741949E+03 E0= -.77741949E+03 EK= 0.89500E+01 SP= 0.00E+00 SK= 0.00E+00
615 T= 593. E= -.76882854E+03 F= -.77718072E+03 E0= -.77718072E+03 EK= 0.83522E+01 SP= 0.00E+00 SK= 0.00E+00
616 T= 579. E= -.76889109E+03 F= -.77704196E+03 E0= -.77704196E+03 EK= 0.81509E+01 SP= 0.00E+00 SK= 0.00E+00
617 T= 598. E= -.76863871E+03 F= -.77705730E+03 E0= -.77705730E+03 EK= 0.84186E+01 SP= 0.00E+00 SK= 0.00E+00
618 T= 557. E= -.76864621E+03 F= -.77649713E+03 E0= -.77649713E+03 EK= 0.78509E+01 SP= 0.00E+00 SK= 0.00E+00
619 T= 554. E= -.76830559E+03 F= -.77610515E+03 E0= -.77610515E+03 EK= 0.77996E+01 SP= 0.00E+00 SK= 0.00E+00
620 T= 589. E= -.76851408E+03 F= -.77680665E+03 E0= -.77680665E+03 EK= 0.82926E+01 SP= 0.00E+00 SK= 0.00E+00
621 T= 569. E= -.76850417E+03 F= -.77652083E+03 E0= -.77652083E+03 EK= 0.80167E+01 SP= 0.00E+00 SK= 0.00E+00
622 T= 561. E= -.76870769E+03 F= -.77660842E+03 E0= -.77660842E+03 EK= 0.79007E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749274014383E+03 0.27963E+02 -0.76833E+03 2592 0.181E+02
DAV: 2 -0.781175871198E+03 -0.31902E+02 -0.31882E+02 3060 0.323E+01
DAV: 3 -0.781531091108E+03 -0.35522E+00 -0.35515E+00 3168 0.363E+00
DAV: 4 -0.781540302078E+03 -0.92110E-02 -0.92095E-02 3168 0.528E-01 0.149E+01
DAV: 5 -0.777489857344E+03 0.40504E+01 -0.45941E+00 3168 0.593E+00 0.790E+00
DAV: 6 -0.776597836018E+03 0.89202E+00 -0.58192E+00 3168 0.579E+00 0.215E+00
DAV: 7 -0.776657838240E+03 -0.60002E-01 -0.10541E+00 3168 0.244E+00 0.182E+00
DAV: 8 -0.776659779805E+03 -0.19416E-02 -0.88385E-02 3132 0.676E-01 0.962E-01
DAV: 9 -0.776657400560E+03 0.23792E-02 -0.25207E-02 3168 0.372E-01 0.411E-01
DAV: 10 -0.776656852705E+03 0.54785E-03 -0.83802E-03 3636 0.296E-01 0.162E-01
DAV: 11 -0.776656932829E+03 -0.80124E-04 -0.46961E-03 3168 0.160E-01 0.883E-02
DAV: 12 -0.776656942942E+03 -0.10114E-04 -0.50377E-04 3168 0.514E-02 0.482E-02
DAV: 13 -0.776656932511E+03 0.10431E-04 -0.16088E-04 3168 0.407E-02 0.261E-02
DAV: 14 -0.776656904810E+03 0.27701E-04 -0.67775E-05 3204 0.391E-02 0.183E-02
DAV: 15 -0.776656895249E+03 0.95606E-05 -0.53911E-05 3168 0.168E-02
623 T= 550. E= -.76890323E+03 F= -.77665690E+03 E0= -.77666474E+03 EK= 0.77537E+01 SP= 0.00E+00 SK= 0.00E+00
624 T= 562. E= -.76882920E+03 F= -.77674740E+03 E0= -.77674740E+03 EK= 0.79182E+01 SP= 0.00E+00 SK= 0.00E+00
625 T= 518. E= -.76873035E+03 F= -.77602959E+03 E0= -.77602959E+03 EK= 0.72992E+01 SP= 0.00E+00 SK= 0.00E+00
626 T= 523. E= -.76857548E+03 F= -.77593961E+03 E0= -.77593961E+03 EK= 0.73641E+01 SP= 0.00E+00 SK= 0.00E+00
627 T= 531. E= -.76782672E+03 F= -.77530568E+03 E0= -.77530568E+03 EK= 0.74790E+01 SP= 0.00E+00 SK= 0.00E+00
628 T= 551. E= -.76761323E+03 F= -.77537281E+03 E0= -.77537281E+03 EK= 0.77596E+01 SP= 0.00E+00 SK= 0.00E+00
629 T= 515. E= -.76762053E+03 F= -.77488069E+03 E0= -.77488069E+03 EK= 0.72602E+01 SP= 0.00E+00 SK= 0.00E+00
630 T= 530. E= -.76776579E+03 F= -.77523742E+03 E0= -.77523742E+03 EK= 0.74716E+01 SP= 0.00E+00 SK= 0.00E+00
631 T= 533. E= -.76757121E+03 F= -.77508385E+03 E0= -.77508385E+03 EK= 0.75126E+01 SP= 0.00E+00 SK= 0.00E+00
632 T= 572. E= -.76720800E+03 F= -.77526021E+03 E0= -.77526021E+03 EK= 0.80522E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755117600125E+03 0.21539E+02 -0.65544E+03 2592 0.168E+02
DAV: 2 -0.780729804220E+03 -0.25612E+02 -0.25599E+02 3168 0.292E+01
DAV: 3 -0.781008120270E+03 -0.27832E+00 -0.27828E+00 3168 0.315E+00
DAV: 4 -0.781015304131E+03 -0.71839E-02 -0.71831E-02 3168 0.464E-01 0.147E+01
DAV: 5 -0.777056965095E+03 0.39583E+01 -0.51442E+00 3060 0.614E+00 0.757E+00
DAV: 6 -0.776222644412E+03 0.83432E+00 -0.52577E+00 3168 0.554E+00 0.224E+00
DAV: 7 -0.776271812993E+03 -0.49169E-01 -0.10014E+00 3168 0.238E+00 0.190E+00
DAV: 8 -0.776271034381E+03 0.77861E-03 -0.82518E-02 3168 0.649E-01 0.995E-01
DAV: 9 -0.776266418439E+03 0.46159E-02 -0.25188E-02 3168 0.389E-01 0.438E-01
DAV: 10 -0.776265013617E+03 0.14048E-02 -0.64749E-03 3348 0.302E-01 0.166E-01
DAV: 11 -0.776264994686E+03 0.18931E-04 -0.60682E-03 3168 0.196E-01 0.105E-01
DAV: 12 -0.776264913798E+03 0.80889E-04 -0.68489E-04 3168 0.685E-02 0.591E-02
DAV: 13 -0.776264827149E+03 0.86649E-04 -0.16326E-04 3204 0.564E-02 0.255E-02
DAV: 14 -0.776264768372E+03 0.58777E-04 -0.13729E-04 3312 0.700E-02 0.216E-02
DAV: 15 -0.776264772049E+03 -0.36771E-05 -0.14491E-04 3168 0.291E-02 0.140E-02
DAV: 16 -0.776264771008E+03 0.10408E-05 -0.14682E-05 1764 0.895E-03
633 T= 634. E= -.76732627E+03 F= -.77626477E+03 E0= -.77626882E+03 EK= 0.89385E+01 SP= 0.00E+00 SK= 0.00E+00
634 T= 683. E= -.76639320E+03 F= -.77601040E+03 E0= -.77601040E+03 EK= 0.96172E+01 SP= 0.00E+00 SK= 0.00E+00
635 T= 678. E= -.76654823E+03 F= -.77610171E+03 E0= -.77610171E+03 EK= 0.95535E+01 SP= 0.00E+00 SK= 0.00E+00
636 T= 624. E= -.76731513E+03 F= -.77610281E+03 E0= -.77610281E+03 EK= 0.87877E+01 SP= 0.00E+00 SK= 0.00E+00
637 T= 593. E= -.76783244E+03 F= -.77618373E+03 E0= -.77618373E+03 EK= 0.83513E+01 SP= 0.00E+00 SK= 0.00E+00
638 T= 572. E= -.76812014E+03 F= -.77618632E+03 E0= -.77618632E+03 EK= 0.80662E+01 SP= 0.00E+00 SK= 0.00E+00
639 T= 517. E= -.76766977E+03 F= -.77496070E+03 E0= -.77496070E+03 EK= 0.72909E+01 SP= 0.00E+00 SK= 0.00E+00
640 T= 536. E= -.76793349E+03 F= -.77549010E+03 E0= -.77549010E+03 EK= 0.75566E+01 SP= 0.00E+00 SK= 0.00E+00
641 T= 513. E= -.76817640E+03 F= -.77540910E+03 E0= -.77540910E+03 EK= 0.72327E+01 SP= 0.00E+00 SK= 0.00E+00
642 T= 584. E= -.76828833E+03 F= -.77651201E+03 E0= -.77651201E+03 EK= 0.82237E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751351495181E+03 0.24913E+02 -0.74829E+03 2592 0.180E+02
DAV: 2 -0.781558438127E+03 -0.30207E+02 -0.30191E+02 3168 0.315E+01
DAV: 3 -0.781888692250E+03 -0.33025E+00 -0.33019E+00 3168 0.349E+00
DAV: 4 -0.781897481918E+03 -0.87897E-02 -0.87886E-02 3168 0.514E-01 0.154E+01
DAV: 5 -0.777490414156E+03 0.44071E+01 -0.53360E+00 3168 0.631E+00 0.808E+00
DAV: 6 -0.776510934117E+03 0.97948E+00 -0.59508E+00 3168 0.588E+00 0.236E+00
DAV: 7 -0.776567907932E+03 -0.56974E-01 -0.11383E+00 3168 0.256E+00 0.191E+00
DAV: 8 -0.776565639673E+03 0.22683E-02 -0.10180E-01 3168 0.746E-01 0.968E-01
DAV: 9 -0.776561654611E+03 0.39851E-02 -0.27496E-02 3168 0.388E-01 0.404E-01
DAV: 10 -0.776560589979E+03 0.10646E-02 -0.78540E-03 3384 0.314E-01 0.160E-01
DAV: 11 -0.776560769522E+03 -0.17954E-03 -0.56712E-03 3168 0.173E-01 0.106E-01
DAV: 12 -0.776560706602E+03 0.62920E-04 -0.53385E-04 3168 0.557E-02 0.584E-02
DAV: 13 -0.776560668903E+03 0.37699E-04 -0.23910E-04 3168 0.544E-02 0.259E-02
DAV: 14 -0.776560643435E+03 0.25468E-04 -0.10170E-04 3420 0.520E-02 0.194E-02
DAV: 15 -0.776560644988E+03 -0.15538E-05 -0.11185E-04 3168 0.257E-02 0.117E-02
DAV: 16 -0.776560644239E+03 0.74965E-06 -0.72087E-06 1728 0.576E-03
643 T= 581. E= -.76837111E+03 F= -.77656064E+03 E0= -.77656506E+03 EK= 0.81895E+01 SP= 0.00E+00 SK= 0.00E+00
644 T= 604. E= -.76869515E+03 F= -.77719908E+03 E0= -.77719908E+03 EK= 0.85039E+01 SP= 0.00E+00 SK= 0.00E+00
645 T= 602. E= -.76875323E+03 F= -.77722979E+03 E0= -.77722979E+03 EK= 0.84766E+01 SP= 0.00E+00 SK= 0.00E+00
646 T= 605. E= -.76887939E+03 F= -.77739677E+03 E0= -.77739677E+03 EK= 0.85174E+01 SP= 0.00E+00 SK= 0.00E+00
647 T= 603. E= -.76869939E+03 F= -.77719509E+03 E0= -.77719509E+03 EK= 0.84957E+01 SP= 0.00E+00 SK= 0.00E+00
648 T= 570. E= -.76865848E+03 F= -.77668446E+03 E0= -.77668446E+03 EK= 0.80260E+01 SP= 0.00E+00 SK= 0.00E+00
649 T= 551. E= -.76886430E+03 F= -.77663038E+03 E0= -.77663038E+03 EK= 0.77661E+01 SP= 0.00E+00 SK= 0.00E+00
650 T= 556. E= -.76866355E+03 F= -.77649426E+03 E0= -.77649426E+03 EK= 0.78307E+01 SP= 0.00E+00 SK= 0.00E+00
651 T= 606. E= -.76841059E+03 F= -.77694697E+03 E0= -.77694697E+03 EK= 0.85364E+01 SP= 0.00E+00 SK= 0.00E+00
652 T= 640. E= -.76764717E+03 F= -.77666838E+03 E0= -.77666838E+03 EK= 0.90212E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754428606107E+03 0.22132E+02 -0.68732E+03 2592 0.173E+02
DAV: 2 -0.781434679083E+03 -0.27006E+02 -0.26991E+02 3168 0.301E+01
DAV: 3 -0.781733157679E+03 -0.29848E+00 -0.29843E+00 3168 0.325E+00
DAV: 4 -0.781740818774E+03 -0.76611E-02 -0.76602E-02 3168 0.482E-01 0.148E+01
DAV: 5 -0.777389426604E+03 0.43514E+01 -0.59961E+00 3024 0.656E+00 0.770E+00
DAV: 6 -0.776449132253E+03 0.94029E+00 -0.57065E+00 3168 0.583E+00 0.252E+00
DAV: 7 -0.776505549343E+03 -0.56417E-01 -0.12070E+00 3168 0.243E+00 0.224E+00
DAV: 8 -0.776494073016E+03 0.11476E-01 -0.12535E-01 3132 0.757E-01 0.139E+00
DAV: 9 -0.776489205111E+03 0.48679E-02 -0.35095E-02 3168 0.459E-01 0.662E-01
DAV: 10 -0.776485664836E+03 0.35403E-02 -0.13021E-02 3276 0.400E-01 0.232E-01
DAV: 11 -0.776485376495E+03 0.28834E-03 -0.11522E-02 3168 0.289E-01 0.167E-01
DAV: 12 -0.776485356275E+03 0.20220E-04 -0.24603E-03 3168 0.107E-01 0.105E-01
DAV: 13 -0.776485244466E+03 0.11181E-03 -0.51076E-04 3168 0.549E-02 0.636E-02
DAV: 14 -0.776485155447E+03 0.89019E-04 -0.40264E-04 3348 0.702E-02 0.324E-02
DAV: 15 -0.776485120179E+03 0.35268E-04 -0.17675E-04 3528 0.533E-02 0.228E-02
DAV: 16 -0.776485121218E+03 -0.10386E-05 -0.12782E-04 3168 0.293E-02 0.123E-02
DAV: 17 -0.776485119684E+03 0.15341E-05 -0.98048E-06 1728 0.737E-03
653 T= 606. E= -.76794403E+03 F= -.77648512E+03 E0= -.77650144E+03 EK= 0.85411E+01 SP= 0.00E+00 SK= 0.00E+00
654 T= 538. E= -.76825507E+03 F= -.77583607E+03 E0= -.77583607E+03 EK= 0.75810E+01 SP= 0.00E+00 SK= 0.00E+00
655 T= 541. E= -.76808516E+03 F= -.77570909E+03 E0= -.77570909E+03 EK= 0.76239E+01 SP= 0.00E+00 SK= 0.00E+00
656 T= 535. E= -.76801529E+03 F= -.77555330E+03 E0= -.77555330E+03 EK= 0.75380E+01 SP= 0.00E+00 SK= 0.00E+00
657 T= 553. E= -.76816674E+03 F= -.77596065E+03 E0= -.77596065E+03 EK= 0.77939E+01 SP= 0.00E+00 SK= 0.00E+00
658 T= 590. E= -.76787081E+03 F= -.77618548E+03 E0= -.77618548E+03 EK= 0.83147E+01 SP= 0.00E+00 SK= 0.00E+00
659 T= 601. E= -.76787748E+03 F= -.77634051E+03 E0= -.77634051E+03 EK= 0.84630E+01 SP= 0.00E+00 SK= 0.00E+00
660 T= 567. E= -.76787730E+03 F= -.77586924E+03 E0= -.77586924E+03 EK= 0.79919E+01 SP= 0.00E+00 SK= 0.00E+00
661 T= 562. E= -.76783421E+03 F= -.77575293E+03 E0= -.77575293E+03 EK= 0.79187E+01 SP= 0.00E+00 SK= 0.00E+00
662 T= 552. E= -.76811065E+03 F= -.77588720E+03 E0= -.77588720E+03 EK= 0.77766E+01 SP= 0.00E+00 SK= 0.00E+00
663 T= 580. E= -.76821550E+03 F= -.77639121E+03 E0= -.77639121E+03 EK= 0.81757E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754949848171E+03 0.21535E+02 -0.69136E+03 2592 0.172E+02
DAV: 2 -0.780970594023E+03 -0.26021E+02 -0.26010E+02 3168 0.294E+01
DAV: 3 -0.781245820214E+03 -0.27523E+00 -0.27519E+00 3168 0.315E+00
DAV: 4 -0.781252988230E+03 -0.71680E-02 -0.71673E-02 3168 0.467E-01 0.153E+01
DAV: 5 -0.777216517403E+03 0.40365E+01 -0.65760E+00 3024 0.663E+00 0.791E+00
DAV: 6 -0.776434297100E+03 0.78222E+00 -0.53271E+00 3312 0.566E+00 0.283E+00
DAV: 7 -0.776465437745E+03 -0.31141E-01 -0.99415E-01 3168 0.234E+00 0.217E+00
DAV: 8 -0.776468647509E+03 -0.32098E-02 -0.42775E-01 2880 0.931E-01 0.133E+00
DAV: 9 -0.776464165978E+03 0.44815E-02 -0.57412E-01 3672 0.926E-01 0.764E-01
DAV: 10 -0.776461954640E+03 0.22113E-02 -0.24111E-02 3168 0.437E-01 0.467E-01
DAV: 11 -0.776457436369E+03 0.45183E-02 -0.12384E-02 2880 0.326E-01 0.275E-01
DAV: 12 -0.776454836183E+03 0.26002E-02 -0.55165E-03 3024 0.199E-01 0.325E-01
DAV: 13 -0.776453210379E+03 0.16258E-02 -0.10228E-03 2952 0.769E-02 0.394E-01
DAV: 14 -0.776453654623E+03 -0.44424E-03 -0.17154E-04 3024 0.291E-02 0.357E-01
DAV: 15 -0.776455132705E+03 -0.14781E-02 -0.97408E-04 3780 0.967E-02 0.259E-01
DAV: 16 -0.776456948947E+03 -0.18162E-02 -0.28764E-03 3960 0.222E-01 0.188E-01
DAV: 17 -0.776459692876E+03 -0.27439E-02 -0.40433E-03 3672 0.222E-01 0.248E-01
DAV: 18 -0.776460252591E+03 -0.55971E-03 -0.15664E-03 2988 0.705E-02 0.277E-01
DAV: 19 -0.776460421273E+03 -0.16868E-03 -0.33889E-05 2880 0.140E-02 0.283E-01
DAV: 20 -0.776460747098E+03 -0.32582E-03 -0.36714E-05 2700 0.191E-02 0.296E-01
DAV: 21 -0.776459699155E+03 0.10479E-02 -0.37018E-04 3528 0.625E-02 0.251E-01
DAV: 22 -0.776458590872E+03 0.11083E-02 -0.15582E-03 2952 0.109E-01 0.220E-01
DAV: 23 -0.776460098587E+03 -0.15077E-02 -0.75358E-04 3168 0.804E-02 0.264E-01
DAV: 24 -0.776459656851E+03 0.44174E-03 -0.14779E-03 2880 0.906E-02 0.249E-01
DAV: 25 -0.776457681653E+03 0.19752E-02 -0.13968E-03 3564 0.126E-01 0.249E-01
DAV: 26 -0.776448919581E+03 0.87621E-02 -0.10080E-02 3924 0.350E-01 0.462E-01
DAV: 27 -0.776450112864E+03 -0.11933E-02 -0.28233E-03 2988 0.863E-02 0.435E-01
DAV: 28 -0.776450371782E+03 -0.25892E-03 -0.10728E-04 3276 0.209E-02 0.437E-01
DAV: 29 -0.776450164119E+03 0.20766E-03 -0.84289E-06 2160 0.746E-03 0.439E-01
DAV: 30 -0.776452453737E+03 -0.22896E-02 -0.74068E-04 3852 0.778E-02 0.386E-01
DAV: 31 -0.776457819407E+03 -0.53657E-02 -0.88289E-03 4140 0.320E-01 0.237E-01
DAV: 32 -0.776465717674E+03 -0.78983E-02 -0.14720E-02 3600 0.359E-01 0.470E-01
DAV: 33 -0.776467810287E+03 -0.20926E-02 -0.41037E-03 3060 0.124E-01 0.554E-01
DAV: 34 -0.776470442806E+03 -0.26325E-02 -0.56761E-04 3852 0.770E-02 0.599E-01
DAV: 35 -0.776466850557E+03 0.35922E-02 -0.81024E-04 3888 0.999E-02 0.545E-01
DAV: 36 -0.776458884604E+03 0.79660E-02 -0.93335E-03 3816 0.318E-01 0.357E-01
DAV: 37 -0.776455114728E+03 0.37699E-02 -0.96407E-03 3276 0.274E-01 0.289E-01
DAV: 38 -0.776446746220E+03 0.83685E-02 -0.82849E-03 3816 0.312E-01 0.335E-01
DAV: 39 -0.776446596645E+03 0.14957E-03 -0.33643E-03 3168 0.103E-01 0.272E-01
DAV: 40 -0.776446652176E+03 -0.55531E-04 -0.32377E-05 2700 0.109E-02 0.280E-01
DAV: 41 -0.776446715654E+03 -0.63478E-04 -0.24633E-02 4140 0.161E-01 0.324E-01
DAV: 42 -0.776446472917E+03 0.24274E-03 -0.64875E-04 2880 0.436E-02 0.279E-01
DAV: 43 -0.776446107708E+03 0.36521E-03 -0.28234E-04 2880 0.212E-02 0.207E-01
DAV: 44 -0.776445816703E+03 0.29101E-03 -0.23432E-03 3312 0.557E-02 0.837E-02
DAV: 45 -0.776446319403E+03 -0.50270E-03 -0.35290E-03 3276 0.589E-02 0.229E-01
DAV: 46 -0.776446231892E+03 0.87511E-04 -0.55913E-05 2952 0.144E-02 0.229E-01
DAV: 47 -0.776446257979E+03 -0.26087E-04 -0.10445E-05 2124 0.498E-03 0.239E-01
DAV: 48 -0.776445769561E+03 0.48842E-03 -0.22641E-03 3492 0.477E-02 0.909E-02
DAV: 49 -0.776448227749E+03 -0.24582E-02 -0.13385E-02 4104 0.120E-01 0.484E-01
DAV: 50 -0.776448405592E+03 -0.17784E-03 -0.41910E-04 2916 0.379E-02 0.534E-01
DAV: 51 -0.776448001433E+03 0.40416E-03 -0.30113E-05 2592 0.114E-02 0.515E-01
DAV: 52 -0.776447802939E+03 0.19849E-03 -0.14188E-05 2052 0.756E-03 0.498E-01
DAV: 53 -0.776448567529E+03 -0.76459E-03 -0.96339E-05 2448 0.203E-02 0.559E-01
DAV: 54 -0.776448246722E+03 0.32081E-03 -0.12843E-05 2016 0.726E-03 0.541E-01
DAV: 55 -0.776449700466E+03 -0.14537E-02 -0.30703E-04 3420 0.393E-02 0.643E-01
DAV: 56 -0.776449471979E+03 0.22849E-03 -0.38805E-05 2880 0.111E-02 0.642E-01
DAV: 57 -0.776451155161E+03 -0.16832E-02 -0.19430E-04 3168 0.343E-02 0.716E-01
DAV: 58 -0.776449984139E+03 0.11710E-02 -0.60520E-05 2628 0.202E-02 0.677E-01
DAV: 59 -0.776449887475E+03 0.96664E-04 -0.56632E-06 2160 0.427E-03 0.670E-01
DAV: 60 -0.776448638657E+03 0.12488E-02 -0.24137E-04 3636 0.436E-02 0.598E-01
DAV: 61 -0.776448789434E+03 -0.15078E-03 -0.43485E-05 2952 0.118E-02 0.596E-01
DAV: 62 -0.776448816248E+03 -0.26814E-04 -0.45405E-06 1800 0.536E-03 0.594E-01
DAV: 63 -0.776448184392E+03 0.63186E-03 -0.13023E-04 2880 0.271E-02 0.541E-01
DAV: 64 -0.776448317453E+03 -0.13306E-03 -0.20930E-05 2556 0.922E-03 0.544E-01
DAV: 65 -0.776445975544E+03 0.23419E-02 -0.36955E-03 3852 0.813E-02 0.269E-01
DAV: 66 -0.776447393086E+03 -0.14175E-02 -0.17668E-03 3060 0.449E-02 0.419E-01
DAV: 67 -0.776446801514E+03 0.59157E-03 -0.10526E-04 2592 0.176E-02 0.365E-01
DAV: 68 -0.776446329755E+03 0.47176E-03 -0.37493E-04 2988 0.242E-02 0.284E-01
DAV: 69 -0.776446860446E+03 -0.53069E-03 -0.31547E-04 2808 0.194E-02 0.351E-01
DAV: 70 -0.776450166647E+03 -0.33062E-02 -0.78595E-02 3816 0.269E-01 0.405E-01
DAV: 71 -0.776450788618E+03 -0.62197E-03 -0.15613E-03 2880 0.670E-02 0.404E-01
DAV: 72 -0.776448176304E+03 0.26123E-02 -0.79246E-04 3240 0.697E-02 0.402E-01
DAV: 73 -0.776447824512E+03 0.35179E-03 -0.12308E-04 2772 0.172E-02 0.388E-01
DAV: 74 -0.776448407549E+03 -0.58304E-03 -0.77416E-05 2448 0.197E-02 0.408E-01
DAV: 75 -0.776451941649E+03 -0.35341E-02 -0.27995E-03 3420 0.143E-01 0.408E-01
DAV: 76 -0.776452485943E+03 -0.54429E-03 -0.36776E-04 3168 0.380E-02 0.373E-01
DAV: 77 -0.776453184752E+03 -0.69881E-03 -0.91744E-05 3456 0.253E-02 0.329E-01
DAV: 78 -0.776454206978E+03 -0.10222E-02 -0.15892E-04 3564 0.408E-02 0.268E-01
DAV: 79 -0.776455590524E+03 -0.13835E-02 -0.42586E-04 3708 0.707E-02 0.200E-01
DAV: 80 -0.776457355442E+03 -0.17649E-02 -0.10325E-03 3564 0.114E-01 0.172E-01
DAV: 81 -0.776458904517E+03 -0.15491E-02 -0.12244E-03 3312 0.103E-01 0.205E-01
DAV: 82 -0.776458777228E+03 0.12729E-03 -0.30942E-04 2988 0.311E-02 0.208E-01
DAV: 83 -0.776458777708E+03 -0.48042E-06 -0.64312E-06 2340 0.477E-03
664 T= 557. E= -.76861093E+03 F= -.77645878E+03 E0= -.77646295E+03 EK= 0.78478E+01 SP= 0.00E+00 SK= 0.00E+00
665 T= 523. E= -.76871300E+03 F= -.77607835E+03 E0= -.77607835E+03 EK= 0.73654E+01 SP= 0.00E+00 SK= 0.00E+00
666 T= 497. E= -.76856943E+03 F= -.77556935E+03 E0= -.77556935E+03 EK= 0.69999E+01 SP= 0.00E+00 SK= 0.00E+00
667 T= 535. E= -.76810022E+03 F= -.77564227E+03 E0= -.77564227E+03 EK= 0.75420E+01 SP= 0.00E+00 SK= 0.00E+00
668 T= 577. E= -.76782098E+03 F= -.77594975E+03 E0= -.77594975E+03 EK= 0.81288E+01 SP= 0.00E+00 SK= 0.00E+00
669 T= 567. E= -.76797186E+03 F= -.77596415E+03 E0= -.77596415E+03 EK= 0.79923E+01 SP= 0.00E+00 SK= 0.00E+00
670 T= 550. E= -.76822780E+03 F= -.77597978E+03 E0= -.77597978E+03 EK= 0.77520E+01 SP= 0.00E+00 SK= 0.00E+00
671 T= 551. E= -.76833467E+03 F= -.77610240E+03 E0= -.77610240E+03 EK= 0.77677E+01 SP= 0.00E+00 SK= 0.00E+00
672 T= 514. E= -.76870424E+03 F= -.77594173E+03 E0= -.77594173E+03 EK= 0.72375E+01 SP= 0.00E+00 SK= 0.00E+00
673 T= 504. E= -.76868769E+03 F= -.77578318E+03 E0= -.77578318E+03 EK= 0.70955E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758794025361E+03 0.17665E+02 -0.61895E+03 2592 0.164E+02
DAV: 2 -0.780975453565E+03 -0.22181E+02 -0.22169E+02 3168 0.273E+01
DAV: 3 -0.781211881666E+03 -0.23643E+00 -0.23638E+00 3168 0.295E+00
DAV: 4 -0.781218341415E+03 -0.64597E-02 -0.64590E-02 3168 0.435E-01 0.153E+01
DAV: 5 -0.776865767487E+03 0.43526E+01 -0.56281E+00 3096 0.626E+00 0.808E+00
DAV: 6 -0.775924585016E+03 0.94118E+00 -0.60917E+00 3168 0.583E+00 0.266E+00
DAV: 7 -0.775951779915E+03 -0.27195E-01 -0.11992E+00 3312 0.254E+00 0.233E+00
DAV: 8 -0.775940478840E+03 0.11301E-01 -0.19849E-01 3168 0.903E-01 0.145E+00
DAV: 9 -0.775942797231E+03 -0.23184E-02 -0.17549E-01 3240 0.745E-01 0.957E-01
DAV: 10 -0.775923948390E+03 0.18849E-01 -0.86844E-02 3816 0.752E-01 0.407E-01
DAV: 11 -0.775923407608E+03 0.54078E-03 -0.40777E-02 3312 0.356E-01 0.296E-01
DAV: 12 -0.775922337585E+03 0.10700E-02 -0.77270E-03 3276 0.194E-01 0.146E-01
DAV: 13 -0.775922171088E+03 0.16650E-03 -0.23997E-03 2988 0.983E-02 0.114E-01
DAV: 14 -0.775921835647E+03 0.33544E-03 -0.10186E-03 3168 0.887E-02 0.577E-02
DAV: 15 -0.775921619047E+03 0.21660E-03 -0.52303E-04 3312 0.109E-01 0.360E-02
DAV: 16 -0.775921603449E+03 0.15599E-04 -0.40816E-04 3204 0.527E-02 0.235E-02
DAV: 17 -0.775921601053E+03 0.23961E-05 -0.12173E-04 3168 0.277E-02 0.193E-02
DAV: 18 -0.775921594306E+03 0.67468E-05 -0.31292E-05 2160 0.138E-02
674 T= 533. E= -.76840641E+03 F= -.77592159E+03 E0= -.77594218E+03 EK= 0.75152E+01 SP= 0.00E+00 SK= 0.00E+00
675 T= 551. E= -.76758997E+03 F= -.77535851E+03 E0= -.77535851E+03 EK= 0.77685E+01 SP= 0.00E+00 SK= 0.00E+00
676 T= 558. E= -.76748463E+03 F= -.77535316E+03 E0= -.77535316E+03 EK= 0.78685E+01 SP= 0.00E+00 SK= 0.00E+00
677 T= 583. E= -.76746219E+03 F= -.77567639E+03 E0= -.77567639E+03 EK= 0.82142E+01 SP= 0.00E+00 SK= 0.00E+00
678 T= 631. E= -.76734101E+03 F= -.77622694E+03 E0= -.77622694E+03 EK= 0.88859E+01 SP= 0.00E+00 SK= 0.00E+00
679 T= 612. E= -.76747877E+03 F= -.77610427E+03 E0= -.77610427E+03 EK= 0.86255E+01 SP= 0.00E+00 SK= 0.00E+00
680 T= 571. E= -.76808494E+03 F= -.77613314E+03 E0= -.77613314E+03 EK= 0.80482E+01 SP= 0.00E+00 SK= 0.00E+00
681 T= 519. E= -.76861502E+03 F= -.77592432E+03 E0= -.77592432E+03 EK= 0.73093E+01 SP= 0.00E+00 SK= 0.00E+00
682 T= 546. E= -.76867467E+03 F= -.77637391E+03 E0= -.77637391E+03 EK= 0.76992E+01 SP= 0.00E+00 SK= 0.00E+00
683 T= 529. E= -.76876066E+03 F= -.77620985E+03 E0= -.77620985E+03 EK= 0.74492E+01 SP= 0.00E+00 SK= 0.00E+00
684 T= 534. E= -.76924572E+03 F= -.77676819E+03 E0= -.77676819E+03 EK= 0.75225E+01 SP= 0.00E+00 SK= 0.00E+00
685 T= 538. E= -.76935467E+03 F= -.77694093E+03 E0= -.77694093E+03 EK= 0.75863E+01 SP= 0.00E+00 SK= 0.00E+00
686 T= 555. E= -.76915535E+03 F= -.77697600E+03 E0= -.77697600E+03 EK= 0.78206E+01 SP= 0.00E+00 SK= 0.00E+00
687 T= 540. E= -.76919615E+03 F= -.77679780E+03 E0= -.77679780E+03 EK= 0.76017E+01 SP= 0.00E+00 SK= 0.00E+00
688 T= 533. E= -.76966511E+03 F= -.77717200E+03 E0= -.77717200E+03 EK= 0.75069E+01 SP= 0.00E+00 SK= 0.00E+00
689 T= 511. E= -.76999758E+03 F= -.77719051E+03 E0= -.77719051E+03 EK= 0.71929E+01 SP= 0.00E+00 SK= 0.00E+00
690 T= 484. E= -.77020052E+03 F= -.77702018E+03 E0= -.77702018E+03 EK= 0.68197E+01 SP= 0.00E+00 SK= 0.00E+00
691 T= 520. E= -.76997215E+03 F= -.77729299E+03 E0= -.77729299E+03 EK= 0.73208E+01 SP= 0.00E+00 SK= 0.00E+00
692 T= 518. E= -.76983773E+03 F= -.77713604E+03 E0= -.77713604E+03 EK= 0.72983E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.712167392990E+03 0.63754E+02 -0.13015E+04 2592 0.234E+02
DAV: 2 -0.783930225035E+03 -0.71763E+02 -0.71696E+02 3204 0.474E+01
DAV: 3 -0.784660856490E+03 -0.73063E+00 -0.73047E+00 3168 0.532E+00
DAV: 4 -0.784674596844E+03 -0.13740E-01 -0.13739E-01 3168 0.681E-01 0.176E+01
DAV: 5 -0.778125400863E+03 0.65492E+01 -0.78986E+00 3168 0.732E+00 0.929E+00
DAV: 6 -0.776635252654E+03 0.14901E+01 -0.86152E+00 3168 0.700E+00 0.274E+00
DAV: 7 -0.776725332738E+03 -0.90080E-01 -0.16068E+00 3168 0.295E+00 0.221E+00
DAV: 8 -0.776720825759E+03 0.45070E-02 -0.14221E-01 3168 0.821E-01 0.114E+00
DAV: 9 -0.776712339731E+03 0.84860E-02 -0.33029E-02 3168 0.479E-01 0.450E-01
DAV: 10 -0.776710002904E+03 0.23368E-02 -0.10413E-02 3312 0.386E-01 0.186E-01
DAV: 11 -0.776710076284E+03 -0.73380E-04 -0.88061E-03 3168 0.234E-01 0.144E-01
DAV: 12 -0.776709878650E+03 0.19763E-03 -0.86002E-04 3168 0.707E-02 0.946E-02
DAV: 13 -0.776709660934E+03 0.21772E-03 -0.41059E-04 3168 0.688E-02 0.353E-02
DAV: 14 -0.776709531697E+03 0.12924E-03 -0.40333E-04 3312 0.932E-02 0.441E-02
DAV: 15 -0.776709531137E+03 0.56031E-06 -0.27588E-04 3168 0.379E-02 0.213E-02
DAV: 16 -0.776709529340E+03 0.17963E-05 -0.31982E-05 2628 0.129E-02
693 T= 483. E= -.76989802E+03 F= -.77670953E+03 E0= -.77671364E+03 EK= 0.68115E+01 SP= 0.00E+00 SK= 0.00E+00
694 T= 468. E= -.76942291E+03 F= -.77601861E+03 E0= -.77601861E+03 EK= 0.65957E+01 SP= 0.00E+00 SK= 0.00E+00
695 T= 487. E= -.76939228E+03 F= -.77625325E+03 E0= -.77625325E+03 EK= 0.68610E+01 SP= 0.00E+00 SK= 0.00E+00
696 T= 542. E= -.76930205E+03 F= -.77693156E+03 E0= -.77693156E+03 EK= 0.76295E+01 SP= 0.00E+00 SK= 0.00E+00
697 T= 579. E= -.76901820E+03 F= -.77717589E+03 E0= -.77717589E+03 EK= 0.81577E+01 SP= 0.00E+00 SK= 0.00E+00
698 T= 621. E= -.76902088E+03 F= -.77776660E+03 E0= -.77776660E+03 EK= 0.87457E+01 SP= 0.00E+00 SK= 0.00E+00
699 T= 656. E= -.76912474E+03 F= -.77836093E+03 E0= -.77836093E+03 EK= 0.92362E+01 SP= 0.00E+00 SK= 0.00E+00
700 T= 650. E= -.76945648E+03 F= -.77861470E+03 E0= -.77861470E+03 EK= 0.91582E+01 SP= 0.00E+00 SK= 0.00E+00
701 T= 576. E= -.76986547E+03 F= -.77797429E+03 E0= -.77797429E+03 EK= 0.81088E+01 SP= 0.00E+00 SK= 0.00E+00
702 T= 522. E= -.77029648E+03 F= -.77765648E+03 E0= -.77765648E+03 EK= 0.73600E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755414293999E+03 0.21295E+02 -0.72897E+03 2592 0.177E+02
DAV: 2 -0.782805035592E+03 -0.27391E+02 -0.27376E+02 3168 0.303E+01
DAV: 3 -0.783094231435E+03 -0.28920E+00 -0.28914E+00 3168 0.323E+00
DAV: 4 -0.783101760680E+03 -0.75292E-02 -0.75282E-02 3168 0.482E-01 0.155E+01
DAV: 5 -0.778641273557E+03 0.44605E+01 -0.61765E+00 3168 0.645E+00 0.797E+00
DAV: 6 -0.777722519328E+03 0.91875E+00 -0.53218E+00 3168 0.565E+00 0.254E+00
DAV: 7 -0.777777702681E+03 -0.55183E-01 -0.11227E+00 3168 0.257E+00 0.193E+00
DAV: 8 -0.777771220557E+03 0.64821E-02 -0.10828E-01 3168 0.811E-01 0.965E-01
DAV: 9 -0.777765166114E+03 0.60544E-02 -0.32348E-02 3168 0.449E-01 0.367E-01
DAV: 10 -0.777763754656E+03 0.14115E-02 -0.63666E-03 3312 0.336E-01 0.168E-01
DAV: 11 -0.777763714685E+03 0.39971E-04 -0.71387E-03 3168 0.227E-01 0.128E-01
DAV: 12 -0.777763577683E+03 0.13700E-03 -0.82849E-04 3168 0.641E-02 0.904E-02
DAV: 13 -0.777763365052E+03 0.21263E-03 -0.23920E-04 3168 0.702E-02 0.387E-02
DAV: 14 -0.777763207807E+03 0.15724E-03 -0.48489E-04 3168 0.110E-01 0.503E-02
DAV: 15 -0.777763201857E+03 0.59499E-05 -0.38732E-04 3168 0.475E-02 0.239E-02
DAV: 16 -0.777763194455E+03 0.74019E-05 -0.51557E-05 3168 0.178E-02
703 T= 494. E= -.77079688E+03 F= -.77776319E+03 E0= -.77776991E+03 EK= 0.69663E+01 SP= 0.00E+00 SK= 0.00E+00
704 T= 483. E= -.77022550E+03 F= -.77702480E+03 E0= -.77702480E+03 EK= 0.67993E+01 SP= 0.00E+00 SK= 0.00E+00
705 T= 511. E= -.76972225E+03 F= -.77692417E+03 E0= -.77692417E+03 EK= 0.72019E+01 SP= 0.00E+00 SK= 0.00E+00
706 T= 517. E= -.76930058E+03 F= -.77658872E+03 E0= -.77658872E+03 EK= 0.72881E+01 SP= 0.00E+00 SK= 0.00E+00
707 T= 524. E= -.76918709E+03 F= -.77656965E+03 E0= -.77656965E+03 EK= 0.73826E+01 SP= 0.00E+00 SK= 0.00E+00
708 T= 508. E= -.76909399E+03 F= -.77625122E+03 E0= -.77625122E+03 EK= 0.71572E+01 SP= 0.00E+00 SK= 0.00E+00
709 T= 513. E= -.76942680E+03 F= -.77664935E+03 E0= -.77664935E+03 EK= 0.72226E+01 SP= 0.00E+00 SK= 0.00E+00
710 T= 511. E= -.76932995E+03 F= -.77653036E+03 E0= -.77653036E+03 EK= 0.72004E+01 SP= 0.00E+00 SK= 0.00E+00
711 T= 530. E= -.76934366E+03 F= -.77681500E+03 E0= -.77681500E+03 EK= 0.74713E+01 SP= 0.00E+00 SK= 0.00E+00
712 T= 556. E= -.76908619E+03 F= -.77692650E+03 E0= -.77692650E+03 EK= 0.78403E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.760422534145E+03 0.17341E+02 -0.61255E+03 2592 0.162E+02
DAV: 2 -0.781920995139E+03 -0.21498E+02 -0.21488E+02 3168 0.269E+01
DAV: 3 -0.782146882798E+03 -0.22589E+00 -0.22585E+00 3132 0.287E+00
DAV: 4 -0.782152898995E+03 -0.60162E-02 -0.60155E-02 3168 0.426E-01 0.144E+01
DAV: 5 -0.778193359612E+03 0.39595E+01 -0.54723E+00 3060 0.614E+00 0.745E+00
DAV: 6 -0.777296293440E+03 0.89707E+00 -0.52634E+00 3168 0.600E+00 0.223E+00
DAV: 7 -0.777344019597E+03 -0.47726E-01 -0.10994E+00 3168 0.242E+00 0.197E+00
DAV: 8 -0.777333379103E+03 0.10640E-01 -0.86860E-02 3168 0.629E-01 0.114E+00
DAV: 9 -0.777323771810E+03 0.96073E-02 -0.28858E-02 3168 0.434E-01 0.497E-01
DAV: 10 -0.777320040962E+03 0.37308E-02 -0.83650E-03 3312 0.387E-01 0.209E-01
DAV: 11 -0.777319428746E+03 0.61222E-03 -0.10020E-02 3168 0.301E-01 0.136E-01
DAV: 12 -0.777319228971E+03 0.19978E-03 -0.28754E-03 3168 0.148E-01 0.855E-02
DAV: 13 -0.777319103084E+03 0.12589E-03 -0.49632E-04 3168 0.596E-02 0.564E-02
DAV: 14 -0.777318901866E+03 0.20122E-03 -0.29144E-04 3276 0.964E-02 0.256E-02
DAV: 15 -0.777318888191E+03 0.13675E-04 -0.25469E-04 3240 0.497E-02 0.185E-02
DAV: 16 -0.777318892472E+03 -0.42818E-05 -0.77968E-05 2988 0.188E-02
713 T= 595. E= -.76893532E+03 F= -.77731889E+03 E0= -.77732284E+03 EK= 0.83836E+01 SP= 0.00E+00 SK= 0.00E+00
714 T= 580. E= -.76882941E+03 F= -.77700717E+03 E0= -.77700717E+03 EK= 0.81778E+01 SP= 0.00E+00 SK= 0.00E+00
715 T= 550. E= -.76891746E+03 F= -.77666062E+03 E0= -.77666062E+03 EK= 0.77432E+01 SP= 0.00E+00 SK= 0.00E+00
716 T= 507. E= -.76881909E+03 F= -.77595560E+03 E0= -.77595560E+03 EK= 0.71365E+01 SP= 0.00E+00 SK= 0.00E+00
717 T= 518. E= -.76866689E+03 F= -.77596878E+03 E0= -.77596878E+03 EK= 0.73019E+01 SP= 0.00E+00 SK= 0.00E+00
718 T= 517. E= -.76772264E+03 F= -.77500449E+03 E0= -.77500449E+03 EK= 0.72818E+01 SP= 0.00E+00 SK= 0.00E+00
719 T= 573. E= -.76756906E+03 F= -.77564441E+03 E0= -.77564441E+03 EK= 0.80753E+01 SP= 0.00E+00 SK= 0.00E+00
720 T= 538. E= -.76776763E+03 F= -.77534527E+03 E0= -.77534527E+03 EK= 0.75776E+01 SP= 0.00E+00 SK= 0.00E+00
721 T= 545. E= -.76819933E+03 F= -.77588489E+03 E0= -.77588489E+03 EK= 0.76856E+01 SP= 0.00E+00 SK= 0.00E+00
722 T= 541. E= -.76767659E+03 F= -.77529756E+03 E0= -.77529756E+03 EK= 0.76210E+01 SP= 0.00E+00 SK= 0.00E+00
723 T= 611. E= -.76789356E+03 F= -.77650163E+03 E0= -.77650163E+03 EK= 0.86081E+01 SP= 0.00E+00 SK= 0.00E+00
724 T= 591. E= -.76822270E+03 F= -.77655513E+03 E0= -.77655513E+03 EK= 0.83324E+01 SP= 0.00E+00 SK= 0.00E+00
725 T= 607. E= -.76840202E+03 F= -.77695043E+03 E0= -.77695043E+03 EK= 0.85484E+01 SP= 0.00E+00 SK= 0.00E+00
726 T= 623. E= -.76829906E+03 F= -.77707408E+03 E0= -.77707408E+03 EK= 0.87750E+01 SP= 0.00E+00 SK= 0.00E+00
727 T= 607. E= -.76851138E+03 F= -.77705771E+03 E0= -.77705771E+03 EK= 0.85463E+01 SP= 0.00E+00 SK= 0.00E+00
728 T= 593. E= -.76862969E+03 F= -.77698929E+03 E0= -.77698929E+03 EK= 0.83596E+01 SP= 0.00E+00 SK= 0.00E+00
729 T= 566. E= -.76867656E+03 F= -.77664524E+03 E0= -.77664524E+03 EK= 0.79687E+01 SP= 0.00E+00 SK= 0.00E+00
730 T= 564. E= -.76856986E+03 F= -.77651309E+03 E0= -.77651309E+03 EK= 0.79432E+01 SP= 0.00E+00 SK= 0.00E+00
731 T= 551. E= -.76911179E+03 F= -.77687642E+03 E0= -.77687642E+03 EK= 0.77646E+01 SP= 0.00E+00 SK= 0.00E+00
732 T= 517. E= -.76904514E+03 F= -.77633328E+03 E0= -.77633328E+03 EK= 0.72881E+01 SP= 0.00E+00 SK= 0.00E+00
733 T= 526. E= -.76912145E+03 F= -.77653629E+03 E0= -.77653629E+03 EK= 0.74148E+01 SP= 0.00E+00 SK= 0.00E+00
734 T= 532. E= -.76901059E+03 F= -.77649914E+03 E0= -.77649914E+03 EK= 0.74886E+01 SP= 0.00E+00 SK= 0.00E+00
735 T= 558. E= -.76903784E+03 F= -.77690536E+03 E0= -.77690536E+03 EK= 0.78675E+01 SP= 0.00E+00 SK= 0.00E+00
736 T= 553. E= -.76946704E+03 F= -.77725178E+03 E0= -.77725178E+03 EK= 0.77847E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.690654840300E+03 0.86664E+02 -0.15853E+04 2592 0.258E+02
DAV: 2 -0.785503775993E+03 -0.94849E+02 -0.94745E+02 3024 0.561E+01
DAV: 3 -0.786680775927E+03 -0.11770E+01 -0.11766E+01 3168 0.658E+00
DAV: 4 -0.786703530859E+03 -0.22755E-01 -0.22752E-01 3024 0.876E-01 0.191E+01
DAV: 5 -0.778743665014E+03 0.79599E+01 -0.12293E+01 3132 0.872E+00 0.962E+00
DAV: 6 -0.777133985811E+03 0.16097E+01 -0.85209E+00 3168 0.701E+00 0.346E+00
DAV: 7 -0.777204534397E+03 -0.70549E-01 -0.18006E+00 3132 0.300E+00 0.251E+00
DAV: 8 -0.777191918274E+03 0.12616E-01 -0.28366E-01 3168 0.107E+00 0.134E+00
DAV: 9 -0.777187006260E+03 0.49120E-02 -0.15347E-01 3240 0.600E-01 0.716E-01
DAV: 10 -0.777180445750E+03 0.65605E-02 -0.32549E-02 3168 0.389E-01 0.214E-01
DAV: 11 -0.777180048905E+03 0.39685E-03 -0.94570E-03 3204 0.250E-01 0.131E-01
DAV: 12 -0.777179952292E+03 0.96613E-04 -0.19263E-03 3204 0.101E-01 0.951E-02
DAV: 13 -0.777179836605E+03 0.11569E-03 -0.28684E-04 3168 0.449E-02 0.538E-02
DAV: 14 -0.777179695095E+03 0.14151E-03 -0.24130E-04 3204 0.778E-02 0.198E-02
DAV: 15 -0.777179671659E+03 0.23436E-04 -0.19326E-04 3276 0.453E-02 0.169E-02
DAV: 16 -0.777179673816E+03 -0.21570E-05 -0.74450E-05 3168 0.209E-02
737 T= 526. E= -.76977314E+03 F= -.77717967E+03 E0= -.77719344E+03 EK= 0.74065E+01 SP= 0.00E+00 SK= 0.00E+00
738 T= 550. E= -.76924930E+03 F= -.77699716E+03 E0= -.77699716E+03 EK= 0.77479E+01 SP= 0.00E+00 SK= 0.00E+00
739 T= 544. E= -.76920667E+03 F= -.77686900E+03 E0= -.77686900E+03 EK= 0.76623E+01 SP= 0.00E+00 SK= 0.00E+00
740 T= 562. E= -.76938424E+03 F= -.77730211E+03 E0= -.77730211E+03 EK= 0.79179E+01 SP= 0.00E+00 SK= 0.00E+00
741 T= 530. E= -.76938292E+03 F= -.77684574E+03 E0= -.77684574E+03 EK= 0.74628E+01 SP= 0.00E+00 SK= 0.00E+00
742 T= 525. E= -.76941912E+03 F= -.77682140E+03 E0= -.77682140E+03 EK= 0.74023E+01 SP= 0.00E+00 SK= 0.00E+00
743 T= 574. E= -.76889815E+03 F= -.77698498E+03 E0= -.77698498E+03 EK= 0.80868E+01 SP= 0.00E+00 SK= 0.00E+00
744 T= 597. E= -.76888412E+03 F= -.77729093E+03 E0= -.77729093E+03 EK= 0.84068E+01 SP= 0.00E+00 SK= 0.00E+00
745 T= 597. E= -.76897364E+03 F= -.77738597E+03 E0= -.77738597E+03 EK= 0.84123E+01 SP= 0.00E+00 SK= 0.00E+00
746 T= 579. E= -.76902181E+03 F= -.77718328E+03 E0= -.77718328E+03 EK= 0.81615E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756098769539E+03 0.21081E+02 -0.67671E+03 2592 0.171E+02
DAV: 2 -0.782344662815E+03 -0.26246E+02 -0.26234E+02 3168 0.295E+01
DAV: 3 -0.782622011749E+03 -0.27735E+00 -0.27731E+00 3132 0.317E+00
DAV: 4 -0.782629260697E+03 -0.72489E-02 -0.72482E-02 3168 0.472E-01 0.147E+01
DAV: 5 -0.778441752619E+03 0.41875E+01 -0.52612E+00 3024 0.622E+00 0.758E+00
DAV: 6 -0.777442413253E+03 0.99934E+00 -0.56357E+00 3168 0.586E+00 0.231E+00
DAV: 7 -0.777484751088E+03 -0.42338E-01 -0.11334E+00 3168 0.256E+00 0.192E+00
DAV: 8 -0.777477244865E+03 0.75062E-02 -0.10871E-01 3168 0.745E-01 0.956E-01
DAV: 9 -0.777466100671E+03 0.11144E-01 -0.26068E-02 3168 0.447E-01 0.407E-01
DAV: 10 -0.777460650027E+03 0.54506E-02 -0.15876E-02 3420 0.466E-01 0.213E-01
DAV: 11 -0.777459290383E+03 0.13596E-02 -0.11019E-02 3132 0.287E-01 0.195E-01
DAV: 12 -0.777458623622E+03 0.66676E-03 -0.17280E-03 3168 0.992E-02 0.184E-01
DAV: 13 -0.777457934943E+03 0.68868E-03 -0.16939E-04 4104 0.536E-02 0.177E-01
DAV: 14 -0.777455833359E+03 0.21016E-02 -0.26671E-03 4500 0.228E-01 0.119E-01
DAV: 15 -0.777455766970E+03 0.66389E-04 -0.24312E-03 3168 0.143E-01 0.169E-01
DAV: 16 -0.777455587741E+03 0.17923E-03 -0.48834E-03 4248 0.150E-01 0.101E-01
DAV: 17 -0.777455444192E+03 0.14355E-03 -0.24744E-03 4248 0.134E-01 0.945E-02
DAV: 18 -0.777455296184E+03 0.14801E-03 -0.56196E-04 3132 0.481E-02 0.353E-02
DAV: 19 -0.777455346668E+03 -0.50484E-04 -0.36919E-04 3420 0.505E-02 0.465E-02
DAV: 20 -0.777455305674E+03 0.40994E-04 -0.11087E-04 3168 0.276E-02 0.275E-02
DAV: 21 -0.777455295018E+03 0.10656E-04 -0.33658E-05 2448 0.149E-02 0.132E-02
DAV: 22 -0.777455293913E+03 0.11049E-05 -0.10971E-05 1836 0.815E-03
747 T= 546. E= -.76975921E+03 F= -.77745529E+03 E0= -.77747077E+03 EK= 0.76961E+01 SP= 0.00E+00 SK= 0.00E+00
748 T= 517. E= -.76926765E+03 F= -.77655430E+03 E0= -.77655430E+03 EK= 0.72866E+01 SP= 0.00E+00 SK= 0.00E+00
749 T= 551. E= -.76885381E+03 F= -.77662322E+03 E0= -.77662322E+03 EK= 0.77694E+01 SP= 0.00E+00 SK= 0.00E+00
750 T= 584. E= -.76884324E+03 F= -.77707535E+03 E0= -.77707535E+03 EK= 0.82321E+01 SP= 0.00E+00 SK= 0.00E+00
751 T= 595. E= -.76855141E+03 F= -.77694016E+03 E0= -.77694016E+03 EK= 0.83888E+01 SP= 0.00E+00 SK= 0.00E+00
752 T= 563. E= -.76880586E+03 F= -.77674431E+03 E0= -.77674431E+03 EK= 0.79385E+01 SP= 0.00E+00 SK= 0.00E+00
753 T= 528. E= -.76910371E+03 F= -.77654905E+03 E0= -.77654905E+03 EK= 0.74453E+01 SP= 0.00E+00 SK= 0.00E+00
754 T= 534. E= -.76888252E+03 F= -.77640769E+03 E0= -.77640769E+03 EK= 0.75252E+01 SP= 0.00E+00 SK= 0.00E+00
755 T= 587. E= -.76806600E+03 F= -.77633822E+03 E0= -.77633822E+03 EK= 0.82722E+01 SP= 0.00E+00 SK= 0.00E+00
756 T= 645. E= -.76752208E+03 F= -.77661298E+03 E0= -.77661298E+03 EK= 0.90909E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748393566185E+03 0.29062E+02 -0.79901E+03 2592 0.186E+02
DAV: 2 -0.782072159703E+03 -0.33679E+02 -0.33660E+02 3168 0.332E+01
DAV: 3 -0.782456993966E+03 -0.38483E+00 -0.38477E+00 3168 0.376E+00
DAV: 4 -0.782467156237E+03 -0.10162E-01 -0.10161E-01 3168 0.550E-01 0.146E+01
DAV: 5 -0.778112833421E+03 0.43543E+01 -0.58712E+00 3060 0.612E+00 0.760E+00
DAV: 6 -0.777167065116E+03 0.94577E+00 -0.51239E+00 3168 0.523E+00 0.244E+00
DAV: 7 -0.777226262126E+03 -0.59197E-01 -0.11125E+00 3168 0.241E+00 0.198E+00
DAV: 8 -0.777226188787E+03 0.73339E-04 -0.35652E-01 3420 0.949E-01 0.130E+00
DAV: 9 -0.777211097115E+03 0.15092E-01 -0.30922E-02 3060 0.431E-01 0.789E-01
DAV: 10 -0.777221590379E+03 -0.10493E-01 -0.29625E-01 3456 0.772E-01 0.136E+00
DAV: 11 -0.777204671525E+03 0.16919E-01 -0.16988E-01 3564 0.414E-01 0.519E-01
DAV: 12 -0.777202948445E+03 0.17231E-02 -0.21581E-02 3024 0.238E-01 0.151E-01
DAV: 13 -0.777202726036E+03 0.22241E-03 -0.32588E-03 3204 0.144E-01 0.121E-01
DAV: 14 -0.777202310339E+03 0.41570E-03 -0.85431E-04 3960 0.107E-01 0.760E-02
DAV: 15 -0.777202099359E+03 0.21098E-03 -0.10044E-03 3492 0.977E-02 0.824E-02
DAV: 16 -0.777201992601E+03 0.10676E-03 -0.64077E-04 3528 0.673E-02 0.290E-02
DAV: 17 -0.777201996585E+03 -0.39846E-05 -0.20200E-04 3204 0.302E-02 0.312E-02
DAV: 18 -0.777201990925E+03 0.56599E-05 -0.19182E-05 2052 0.857E-03
757 T= 648. E= -.76807560E+03 F= -.77720199E+03 E0= -.77722751E+03 EK= 0.91264E+01 SP= 0.00E+00 SK= 0.00E+00
758 T= 630. E= -.76807754E+03 F= -.77696039E+03 E0= -.77696039E+03 EK= 0.88828E+01 SP= 0.00E+00 SK= 0.00E+00
759 T= 594. E= -.76808106E+03 F= -.77644787E+03 E0= -.77644787E+03 EK= 0.83668E+01 SP= 0.00E+00 SK= 0.00E+00
760 T= 570. E= -.76842767E+03 F= -.77645959E+03 E0= -.77645959E+03 EK= 0.80319E+01 SP= 0.00E+00 SK= 0.00E+00
761 T= 549. E= -.76822073E+03 F= -.77595001E+03 E0= -.77595001E+03 EK= 0.77293E+01 SP= 0.00E+00 SK= 0.00E+00
762 T= 588. E= -.76751508E+03 F= -.77579428E+03 E0= -.77579428E+03 EK= 0.82792E+01 SP= 0.00E+00 SK= 0.00E+00
763 T= 598. E= -.76706596E+03 F= -.77549781E+03 E0= -.77549781E+03 EK= 0.84319E+01 SP= 0.00E+00 SK= 0.00E+00
764 T= 598. E= -.76784115E+03 F= -.77627213E+03 E0= -.77627213E+03 EK= 0.84310E+01 SP= 0.00E+00 SK= 0.00E+00
765 T= 615. E= -.76806670E+03 F= -.77673369E+03 E0= -.77673369E+03 EK= 0.86670E+01 SP= 0.00E+00 SK= 0.00E+00
766 T= 626. E= -.76793230E+03 F= -.77675363E+03 E0= -.77675363E+03 EK= 0.88213E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751231993231E+03 0.25970E+02 -0.77813E+03 2592 0.183E+02
DAV: 2 -0.782214424674E+03 -0.30982E+02 -0.30964E+02 3168 0.318E+01
DAV: 3 -0.782559804793E+03 -0.34538E+00 -0.34530E+00 3168 0.356E+00
DAV: 4 -0.782569050177E+03 -0.92454E-02 -0.92441E-02 3204 0.519E-01 0.151E+01
DAV: 5 -0.777996779288E+03 0.45723E+01 -0.59911E+00 3132 0.654E+00 0.782E+00
DAV: 6 -0.776963440561E+03 0.10333E+01 -0.56595E+00 3168 0.581E+00 0.253E+00
DAV: 7 -0.777011332003E+03 -0.47891E-01 -0.12068E+00 3168 0.256E+00 0.201E+00
DAV: 8 -0.777002290036E+03 0.90420E-02 -0.16503E-01 3168 0.786E-01 0.127E+00
DAV: 9 -0.776997577681E+03 0.47124E-02 -0.10929E-01 3240 0.611E-01 0.702E-01
DAV: 10 -0.776987604489E+03 0.99732E-02 -0.40421E-02 3384 0.532E-01 0.237E-01
DAV: 11 -0.776986666256E+03 0.93823E-03 -0.13241E-02 3276 0.345E-01 0.163E-01
DAV: 12 -0.776986761678E+03 -0.95422E-04 -0.37448E-03 3132 0.130E-01 0.125E-01
DAV: 13 -0.776986529225E+03 0.23245E-03 -0.24228E-04 3168 0.418E-02 0.816E-02
DAV: 14 -0.776986095152E+03 0.43407E-03 -0.10577E-03 3168 0.142E-01 0.460E-02
DAV: 15 -0.776986067206E+03 0.27946E-04 -0.46553E-04 3384 0.666E-02 0.325E-02
DAV: 16 -0.776986071192E+03 -0.39866E-05 -0.20599E-04 3168 0.331E-02 0.152E-02
DAV: 17 -0.776986068352E+03 0.28403E-05 -0.13000E-05 2268 0.101E-02
767 T= 580. E= -.76881067E+03 F= -.77698607E+03 E0= -.77700724E+03 EK= 0.81754E+01 SP= 0.00E+00 SK= 0.00E+00
768 T= 552. E= -.76912947E+03 F= -.77691303E+03 E0= -.77691303E+03 EK= 0.77836E+01 SP= 0.00E+00 SK= 0.00E+00
769 T= 541. E= -.76922346E+03 F= -.77684404E+03 E0= -.77684404E+03 EK= 0.76206E+01 SP= 0.00E+00 SK= 0.00E+00
770 T= 550. E= -.76915791E+03 F= -.77690682E+03 E0= -.77690682E+03 EK= 0.77489E+01 SP= 0.00E+00 SK= 0.00E+00
771 T= 590. E= -.76910629E+03 F= -.77741855E+03 E0= -.77741855E+03 EK= 0.83123E+01 SP= 0.00E+00 SK= 0.00E+00
772 T= 575. E= -.76917051E+03 F= -.77726823E+03 E0= -.77726823E+03 EK= 0.80977E+01 SP= 0.00E+00 SK= 0.00E+00
773 T= 557. E= -.76952293E+03 F= -.77737758E+03 E0= -.77737758E+03 EK= 0.78546E+01 SP= 0.00E+00 SK= 0.00E+00
774 T= 522. E= -.76969010E+03 F= -.77705158E+03 E0= -.77705158E+03 EK= 0.73615E+01 SP= 0.00E+00 SK= 0.00E+00
775 T= 554. E= -.76952475E+03 F= -.77733601E+03 E0= -.77733601E+03 EK= 0.78113E+01 SP= 0.00E+00 SK= 0.00E+00
776 T= 575. E= -.76869737E+03 F= -.77679353E+03 E0= -.77679353E+03 EK= 0.80962E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755459684405E+03 0.21526E+02 -0.67188E+03 2592 0.170E+02
DAV: 2 -0.782368371172E+03 -0.26909E+02 -0.26892E+02 3168 0.300E+01
DAV: 3 -0.782678149426E+03 -0.30978E+00 -0.30972E+00 3168 0.336E+00
DAV: 4 -0.782686157498E+03 -0.80081E-02 -0.80071E-02 3168 0.493E-01 0.150E+01
DAV: 5 -0.778283373460E+03 0.44028E+01 -0.65299E+00 3024 0.666E+00 0.763E+00
DAV: 6 -0.777412931980E+03 0.87044E+00 -0.51988E+00 3168 0.564E+00 0.271E+00
DAV: 7 -0.777449548149E+03 -0.36616E-01 -0.12444E+00 3096 0.254E+00 0.225E+00
DAV: 8 -0.777434016564E+03 0.15532E-01 -0.23738E-01 3240 0.858E-01 0.154E+00
DAV: 9 -0.777433149697E+03 0.86687E-03 -0.26993E-01 3132 0.610E-01 0.120E+00
DAV: 10 -0.777434087447E+03 -0.93775E-03 -0.33174E-01 3600 0.540E-01 0.854E-01
DAV: 11 -0.777420022850E+03 0.14065E-01 -0.42519E-02 3888 0.422E-01 0.420E-01
DAV: 12 -0.777419157064E+03 0.86579E-03 -0.27178E-02 3060 0.247E-01 0.230E-01
DAV: 13 -0.777418910974E+03 0.24609E-03 -0.43751E-03 3168 0.111E-01 0.143E-01
DAV: 14 -0.777418834317E+03 0.76657E-04 -0.19998E-03 2952 0.585E-02 0.892E-02
DAV: 15 -0.777418791966E+03 0.42351E-04 -0.92934E-04 3204 0.485E-02 0.508E-02
DAV: 16 -0.777418761334E+03 0.30633E-04 -0.20522E-04 3276 0.392E-02 0.375E-02
DAV: 17 -0.777418753272E+03 0.80611E-05 -0.19271E-04 2916 0.226E-02 0.236E-02
DAV: 18 -0.777418751632E+03 0.16399E-05 -0.68659E-05 2340 0.127E-02
777 T= 640. E= -.76840174E+03 F= -.77741875E+03 E0= -.77744417E+03 EK= 0.90170E+01 SP= 0.00E+00 SK= 0.00E+00
778 T= 646. E= -.76786126E+03 F= -.77696922E+03 E0= -.77696922E+03 EK= 0.91080E+01 SP= 0.00E+00 SK= 0.00E+00
779 T= 696. E= -.76764064E+03 F= -.77744388E+03 E0= -.77744388E+03 EK= 0.98032E+01 SP= 0.00E+00 SK= 0.00E+00
780 T= 680. E= -.76721311E+03 F= -.77678805E+03 E0= -.77678805E+03 EK= 0.95749E+01 SP= 0.00E+00 SK= 0.00E+00
781 T= 709. E= -.76749738E+03 F= -.77749140E+03 E0= -.77749140E+03 EK= 0.99940E+01 SP= 0.00E+00 SK= 0.00E+00
782 T= 651. E= -.76714196E+03 F= -.77630972E+03 E0= -.77630972E+03 EK= 0.91678E+01 SP= 0.00E+00 SK= 0.00E+00
783 T= 627. E= -.76742248E+03 F= -.77625646E+03 E0= -.77625646E+03 EK= 0.88340E+01 SP= 0.00E+00 SK= 0.00E+00
784 T= 560. E= -.76748380E+03 F= -.77536778E+03 E0= -.77536778E+03 EK= 0.78840E+01 SP= 0.00E+00 SK= 0.00E+00
785 T= 532. E= -.76792000E+03 F= -.77542056E+03 E0= -.77542056E+03 EK= 0.75006E+01 SP= 0.00E+00 SK= 0.00E+00
786 T= 531. E= -.76797593E+03 F= -.77545523E+03 E0= -.77545523E+03 EK= 0.74793E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751732023638E+03 0.25687E+02 -0.73144E+03 2592 0.177E+02
DAV: 2 -0.780740336960E+03 -0.29008E+02 -0.28994E+02 3168 0.307E+01
DAV: 3 -0.781049024270E+03 -0.30869E+00 -0.30863E+00 3168 0.335E+00
DAV: 4 -0.781057083181E+03 -0.80589E-02 -0.80578E-02 3168 0.492E-01 0.153E+01
DAV: 5 -0.776859450336E+03 0.41976E+01 -0.59005E+00 3024 0.619E+00 0.801E+00
DAV: 6 -0.776042664626E+03 0.81679E+00 -0.54275E+00 3168 0.559E+00 0.263E+00
DAV: 7 -0.776107379349E+03 -0.64715E-01 -0.11646E+00 3168 0.237E+00 0.232E+00
DAV: 8 -0.776102212765E+03 0.51666E-02 -0.37582E-01 3204 0.826E-01 0.157E+00
DAV: 9 -0.776097558889E+03 0.46539E-02 -0.17435E-01 3276 0.669E-01 0.973E-01
DAV: 10 -0.776089191609E+03 0.83673E-02 -0.57663E-02 3312 0.473E-01 0.352E-01
DAV: 11 -0.776088110772E+03 0.10808E-02 -0.14626E-02 3204 0.313E-01 0.170E-01
DAV: 12 -0.776088065575E+03 0.45197E-04 -0.50880E-03 3132 0.154E-01 0.108E-01
DAV: 13 -0.776088007559E+03 0.58016E-04 -0.60045E-04 3168 0.513E-02 0.651E-02
DAV: 14 -0.776087869410E+03 0.13815E-03 -0.48000E-04 3312 0.740E-02 0.374E-02
DAV: 15 -0.776087834639E+03 0.34771E-04 -0.26302E-04 3456 0.501E-02 0.222E-02
DAV: 16 -0.776087827975E+03 0.66631E-05 -0.10844E-04 3168 0.291E-02 0.100E-02
DAV: 17 -0.776087827060E+03 0.91535E-06 -0.12283E-05 1908 0.872E-03
787 T= 544. E= -.76842486E+03 F= -.77608783E+03 E0= -.77610447E+03 EK= 0.76630E+01 SP= 0.00E+00 SK= 0.00E+00
788 T= 563. E= -.76792690E+03 F= -.77585268E+03 E0= -.77585268E+03 EK= 0.79258E+01 SP= 0.00E+00 SK= 0.00E+00
789 T= 590. E= -.76790745E+03 F= -.77621767E+03 E0= -.77621767E+03 EK= 0.83102E+01 SP= 0.00E+00 SK= 0.00E+00
790 T= 616. E= -.76784682E+03 F= -.77652634E+03 E0= -.77652634E+03 EK= 0.86795E+01 SP= 0.00E+00 SK= 0.00E+00
791 T= 583. E= -.76781457E+03 F= -.77603268E+03 E0= -.77603268E+03 EK= 0.82181E+01 SP= 0.00E+00 SK= 0.00E+00
792 T= 573. E= -.76816338E+03 F= -.77623007E+03 E0= -.77623007E+03 EK= 0.80667E+01 SP= 0.00E+00 SK= 0.00E+00
793 T= 558. E= -.76861304E+03 F= -.77647233E+03 E0= -.77647233E+03 EK= 0.78593E+01 SP= 0.00E+00 SK= 0.00E+00
794 T= 525. E= -.76938612E+03 F= -.77678342E+03 E0= -.77678342E+03 EK= 0.73973E+01 SP= 0.00E+00 SK= 0.00E+00
795 T= 488. E= -.76973090E+03 F= -.77660715E+03 E0= -.77660715E+03 EK= 0.68763E+01 SP= 0.00E+00 SK= 0.00E+00
796 T= 495. E= -.76998415E+03 F= -.77695476E+03 E0= -.77695476E+03 EK= 0.69706E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755688739478E+03 0.20399E+02 -0.67692E+03 2592 0.170E+02
DAV: 2 -0.781781711980E+03 -0.26093E+02 -0.26080E+02 3168 0.296E+01
DAV: 3 -0.782056323627E+03 -0.27461E+00 -0.27456E+00 3168 0.315E+00
DAV: 4 -0.782063515431E+03 -0.71918E-02 -0.71909E-02 3168 0.470E-01 0.148E+01
DAV: 5 -0.778053926111E+03 0.40096E+01 -0.63061E+00 3096 0.634E+00 0.758E+00
DAV: 6 -0.777210226956E+03 0.84370E+00 -0.45161E+00 3168 0.516E+00 0.254E+00
DAV: 7 -0.777246443955E+03 -0.36217E-01 -0.92453E-01 3168 0.228E+00 0.182E+00
DAV: 8 -0.777235630168E+03 0.10814E-01 -0.86838E-02 3168 0.675E-01 0.100E+00
DAV: 9 -0.777229013277E+03 0.66169E-02 -0.53384E-02 3168 0.506E-01 0.553E-01
DAV: 10 -0.777226667799E+03 0.23455E-02 -0.29272E-02 3348 0.286E-01 0.285E-01
DAV: 11 -0.777225400057E+03 0.12677E-02 -0.78281E-03 3240 0.225E-01 0.159E-01
DAV: 12 -0.777225197412E+03 0.20264E-03 -0.48884E-03 3168 0.157E-01 0.994E-02
DAV: 13 -0.777225032880E+03 0.16453E-03 -0.55609E-04 3312 0.672E-02 0.639E-02
DAV: 14 -0.777224888670E+03 0.14421E-03 -0.51490E-04 3708 0.760E-02 0.414E-02
DAV: 15 -0.777224829672E+03 0.58998E-04 -0.21828E-04 3492 0.502E-02 0.229E-02
DAV: 16 -0.777224815292E+03 0.14380E-04 -0.11698E-04 3168 0.331E-02 0.126E-02
DAV: 17 -0.777224812448E+03 0.28437E-05 -0.25471E-05 2520 0.146E-02
797 T= 515. E= -.76996270E+03 F= -.77722481E+03 E0= -.77724077E+03 EK= 0.72621E+01 SP= 0.00E+00 SK= 0.00E+00
798 T= 536. E= -.76990986E+03 F= -.77746556E+03 E0= -.77746556E+03 EK= 0.75557E+01 SP= 0.00E+00 SK= 0.00E+00
799 T= 564. E= -.76965372E+03 F= -.77760212E+03 E0= -.77760212E+03 EK= 0.79484E+01 SP= 0.00E+00 SK= 0.00E+00
800 T= 580. E= -.76935113E+03 F= -.77751636E+03 E0= -.77751636E+03 EK= 0.81652E+01 SP= 0.00E+00 SK= 0.00E+00
801 T= 568. E= -.76950970E+03 F= -.77750905E+03 E0= -.77750905E+03 EK= 0.79993E+01 SP= 0.00E+00 SK= 0.00E+00
802 T= 535. E= -.76995748E+03 F= -.77749202E+03 E0= -.77749202E+03 EK= 0.75345E+01 SP= 0.00E+00 SK= 0.00E+00
803 T= 533. E= -.77019997E+03 F= -.77771649E+03 E0= -.77771649E+03 EK= 0.75165E+01 SP= 0.00E+00 SK= 0.00E+00
804 T= 527. E= -.77019975E+03 F= -.77762413E+03 E0= -.77762413E+03 EK= 0.74244E+01 SP= 0.00E+00 SK= 0.00E+00
805 T= 570. E= -.76979605E+03 F= -.77783203E+03 E0= -.77783203E+03 EK= 0.80360E+01 SP= 0.00E+00 SK= 0.00E+00
806 T= 593. E= -.76927766E+03 F= -.77762936E+03 E0= -.77762936E+03 EK= 0.83517E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752213285534E+03 0.25012E+02 -0.71588E+03 2592 0.175E+02
DAV: 2 -0.781965415198E+03 -0.29752E+02 -0.29736E+02 3168 0.311E+01
DAV: 3 -0.782268967833E+03 -0.30355E+00 -0.30351E+00 3132 0.336E+00
DAV: 4 -0.782276142930E+03 -0.71751E-02 -0.71745E-02 3168 0.471E-01 0.146E+01
DAV: 5 -0.778102275882E+03 0.41739E+01 -0.52174E+00 3060 0.610E+00 0.767E+00
DAV: 6 -0.777194186994E+03 0.90809E+00 -0.55863E+00 3168 0.571E+00 0.241E+00
DAV: 7 -0.777246048481E+03 -0.51861E-01 -0.11766E+00 3168 0.238E+00 0.217E+00
DAV: 8 -0.777237458163E+03 0.85903E-02 -0.10287E-01 3204 0.683E-01 0.137E+00
DAV: 9 -0.777236433169E+03 0.10250E-02 -0.10336E-01 3168 0.587E-01 0.941E-01
DAV: 10 -0.777231373771E+03 0.50594E-02 -0.11460E-01 3600 0.404E-01 0.563E-01
DAV: 11 -0.777227405066E+03 0.39687E-02 -0.18602E-02 3168 0.313E-01 0.259E-01
DAV: 12 -0.777227238694E+03 0.16637E-03 -0.91433E-03 2988 0.216E-01 0.122E-01
DAV: 13 -0.777227151660E+03 0.87034E-04 -0.12036E-03 3420 0.811E-02 0.705E-02
DAV: 14 -0.777227065325E+03 0.86335E-04 -0.38643E-04 3312 0.596E-02 0.366E-02
DAV: 15 -0.777227002762E+03 0.62563E-04 -0.20801E-04 3384 0.541E-02 0.188E-02
DAV: 16 -0.777226992733E+03 0.10030E-04 -0.11942E-04 3276 0.354E-02 0.112E-02
DAV: 17 -0.777226992985E+03 -0.25256E-06 -0.27081E-05 2268 0.116E-02
807 T= 596. E= -.76882706E+03 F= -.77722699E+03 E0= -.77724323E+03 EK= 0.83999E+01 SP= 0.00E+00 SK= 0.00E+00
808 T= 551. E= -.76885729E+03 F= -.77662597E+03 E0= -.77662597E+03 EK= 0.77687E+01 SP= 0.00E+00 SK= 0.00E+00
809 T= 539. E= -.76895437E+03 F= -.77654349E+03 E0= -.77654349E+03 EK= 0.75891E+01 SP= 0.00E+00 SK= 0.00E+00
810 T= 542. E= -.76876927E+03 F= -.77640719E+03 E0= -.77640719E+03 EK= 0.76379E+01 SP= 0.00E+00 SK= 0.00E+00
811 T= 544. E= -.76862937E+03 F= -.77628699E+03 E0= -.77628699E+03 EK= 0.76576E+01 SP= 0.00E+00 SK= 0.00E+00
812 T= 521. E= -.76884656E+03 F= -.77618920E+03 E0= -.77618920E+03 EK= 0.73426E+01 SP= 0.00E+00 SK= 0.00E+00
813 T= 502. E= -.76939410E+03 F= -.77646737E+03 E0= -.77646737E+03 EK= 0.70733E+01 SP= 0.00E+00 SK= 0.00E+00
814 T= 528. E= -.76887995E+03 F= -.77631297E+03 E0= -.77631297E+03 EK= 0.74330E+01 SP= 0.00E+00 SK= 0.00E+00
815 T= 552. E= -.76866828E+03 F= -.77644548E+03 E0= -.77644548E+03 EK= 0.77772E+01 SP= 0.00E+00 SK= 0.00E+00
816 T= 515. E= -.76873245E+03 F= -.77599001E+03 E0= -.77599001E+03 EK= 0.72576E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757540167977E+03 0.19687E+02 -0.63685E+03 2592 0.166E+02
DAV: 2 -0.781260714054E+03 -0.23721E+02 -0.23707E+02 3168 0.279E+01
DAV: 3 -0.781522482415E+03 -0.26177E+00 -0.26172E+00 3168 0.311E+00
DAV: 4 -0.781529620034E+03 -0.71376E-02 -0.71367E-02 3168 0.458E-01 0.147E+01
DAV: 5 -0.777289204034E+03 0.42404E+01 -0.50128E+00 3168 0.558E+00 0.781E+00
DAV: 6 -0.776299718501E+03 0.98949E+00 -0.55640E+00 3168 0.578E+00 0.209E+00
DAV: 7 -0.776370507040E+03 -0.70789E-01 -0.11182E+00 3168 0.233E+00 0.199E+00
DAV: 8 -0.776364239414E+03 0.62676E-02 -0.58922E-02 3168 0.517E-01 0.136E+00
DAV: 9 -0.776356828783E+03 0.74106E-02 -0.49850E-02 3168 0.532E-01 0.633E-01
DAV: 10 -0.776352545575E+03 0.42832E-02 -0.10189E-02 3384 0.401E-01 0.289E-01
DAV: 11 -0.776351852606E+03 0.69297E-03 -0.11049E-02 3168 0.299E-01 0.180E-01
DAV: 12 -0.776351781791E+03 0.70815E-04 -0.29351E-03 3024 0.128E-01 0.908E-02
DAV: 13 -0.776351540025E+03 0.24177E-03 -0.47812E-04 3168 0.775E-02 0.481E-02
DAV: 14 -0.776351396496E+03 0.14353E-03 -0.25403E-04 3348 0.806E-02 0.297E-02
DAV: 15 -0.776351332304E+03 0.64191E-04 -0.21733E-04 3564 0.781E-02 0.152E-02
DAV: 16 -0.776351346066E+03 -0.13762E-04 -0.21891E-04 3168 0.345E-02 0.227E-02
DAV: 17 -0.776351342733E+03 0.33335E-05 -0.99869E-06 1764 0.688E-03
817 T= 502. E= -.76927441E+03 F= -.77635134E+03 E0= -.77636022E+03 EK= 0.70769E+01 SP= 0.00E+00 SK= 0.00E+00
818 T= 518. E= -.76842079E+03 F= -.77571232E+03 E0= -.77571232E+03 EK= 0.72915E+01 SP= 0.00E+00 SK= 0.00E+00
819 T= 517. E= -.76857631E+03 F= -.77585758E+03 E0= -.77585758E+03 EK= 0.72813E+01 SP= 0.00E+00 SK= 0.00E+00
820 T= 507. E= -.76904046E+03 F= -.77618854E+03 E0= -.77618854E+03 EK= 0.71481E+01 SP= 0.00E+00 SK= 0.00E+00
821 T= 522. E= -.76907408E+03 F= -.77643568E+03 E0= -.77643568E+03 EK= 0.73616E+01 SP= 0.00E+00 SK= 0.00E+00
822 T= 544. E= -.76913837E+03 F= -.77680714E+03 E0= -.77680714E+03 EK= 0.76688E+01 SP= 0.00E+00 SK= 0.00E+00
823 T= 493. E= -.76976658E+03 F= -.77670701E+03 E0= -.77670701E+03 EK= 0.69404E+01 SP= 0.00E+00 SK= 0.00E+00
824 T= 478. E= -.76980937E+03 F= -.77654747E+03 E0= -.77654747E+03 EK= 0.67381E+01 SP= 0.00E+00 SK= 0.00E+00
825 T= 504. E= -.76957584E+03 F= -.77667501E+03 E0= -.77667501E+03 EK= 0.70992E+01 SP= 0.00E+00 SK= 0.00E+00
826 T= 515. E= -.76933022E+03 F= -.77658766E+03 E0= -.77658766E+03 EK= 0.72574E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.761184806247E+03 0.15167E+02 -0.58582E+03 2592 0.159E+02
DAV: 2 -0.781674590547E+03 -0.20490E+02 -0.20481E+02 3168 0.263E+01
DAV: 3 -0.781889481803E+03 -0.21489E+00 -0.21485E+00 3168 0.279E+00
DAV: 4 -0.781895275772E+03 -0.57940E-02 -0.57933E-02 3168 0.415E-01 0.150E+01
DAV: 5 -0.777941949857E+03 0.39533E+01 -0.47402E+00 3060 0.577E+00 0.795E+00
DAV: 6 -0.777082777152E+03 0.85917E+00 -0.57172E+00 3168 0.583E+00 0.218E+00
DAV: 7 -0.777142269924E+03 -0.59493E-01 -0.12126E+00 3168 0.250E+00 0.216E+00
DAV: 8 -0.777139203807E+03 0.30661E-02 -0.27992E-01 3420 0.797E-01 0.151E+00
DAV: 9 -0.777131739743E+03 0.74641E-02 -0.88587E-02 3456 0.523E-01 0.899E-01
DAV: 10 -0.777125111666E+03 0.66281E-02 -0.42574E-02 3312 0.495E-01 0.324E-01
DAV: 11 -0.777123394797E+03 0.17169E-02 -0.17322E-02 3348 0.349E-01 0.200E-01
DAV: 12 -0.777123416306E+03 -0.21508E-04 -0.61926E-03 3132 0.187E-01 0.133E-01
DAV: 13 -0.777123183411E+03 0.23290E-03 -0.13420E-03 3492 0.904E-02 0.714E-02
DAV: 14 -0.777122996776E+03 0.18663E-03 -0.59466E-04 3276 0.898E-02 0.387E-02
DAV: 15 -0.777122912323E+03 0.84454E-04 -0.31679E-04 3420 0.729E-02 0.230E-02
DAV: 16 -0.777122912771E+03 -0.44878E-06 -0.21635E-04 3168 0.394E-02 0.176E-02
DAV: 17 -0.777122908768E+03 0.40036E-05 -0.21868E-05 2340 0.118E-02
827 T= 572. E= -.76905733E+03 F= -.77712291E+03 E0= -.77713792E+03 EK= 0.80656E+01 SP= 0.00E+00 SK= 0.00E+00
828 T= 609. E= -.76790469E+03 F= -.77648871E+03 E0= -.77648871E+03 EK= 0.85840E+01 SP= 0.00E+00 SK= 0.00E+00
829 T= 636. E= -.76764086E+03 F= -.77659959E+03 E0= -.77659959E+03 EK= 0.89587E+01 SP= 0.00E+00 SK= 0.00E+00
830 T= 605. E= -.76806875E+03 F= -.77659170E+03 E0= -.77659170E+03 EK= 0.85229E+01 SP= 0.00E+00 SK= 0.00E+00
831 T= 570. E= -.76843736E+03 F= -.77646788E+03 E0= -.77646788E+03 EK= 0.80305E+01 SP= 0.00E+00 SK= 0.00E+00
832 T= 574. E= -.76860579E+03 F= -.77669998E+03 E0= -.77669998E+03 EK= 0.80942E+01 SP= 0.00E+00 SK= 0.00E+00
833 T= 555. E= -.76899572E+03 F= -.77681455E+03 E0= -.77681455E+03 EK= 0.78188E+01 SP= 0.00E+00 SK= 0.00E+00
834 T= 520. E= -.76967299E+03 F= -.77699873E+03 E0= -.77699873E+03 EK= 0.73257E+01 SP= 0.00E+00 SK= 0.00E+00
835 T= 533. E= -.76976099E+03 F= -.77726373E+03 E0= -.77726373E+03 EK= 0.75027E+01 SP= 0.00E+00 SK= 0.00E+00
836 T= 565. E= -.76917025E+03 F= -.77712386E+03 E0= -.77712386E+03 EK= 0.79536E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754165957632E+03 0.22957E+02 -0.72875E+03 2592 0.177E+02
DAV: 2 -0.782218499212E+03 -0.28053E+02 -0.28040E+02 3168 0.304E+01
DAV: 3 -0.782521639552E+03 -0.30314E+00 -0.30309E+00 3168 0.329E+00
DAV: 4 -0.782529477319E+03 -0.78378E-02 -0.78368E-02 3168 0.490E-01 0.149E+01
DAV: 5 -0.778222773765E+03 0.43067E+01 -0.54445E+00 3132 0.652E+00 0.782E+00
DAV: 6 -0.777286897105E+03 0.93588E+00 -0.61676E+00 3168 0.610E+00 0.245E+00
DAV: 7 -0.777338355746E+03 -0.51459E-01 -0.13906E+00 3168 0.265E+00 0.231E+00
DAV: 8 -0.777321292175E+03 0.17064E-01 -0.22191E-01 3132 0.898E-01 0.160E+00
DAV: 9 -0.777322037776E+03 -0.74560E-03 -0.30317E-01 3060 0.723E-01 0.112E+00
DAV: 10 -0.777304136050E+03 0.17902E-01 -0.87479E-02 3492 0.689E-01 0.441E-01
DAV: 11 -0.777303101399E+03 0.10347E-02 -0.30149E-02 3312 0.331E-01 0.223E-01
DAV: 12 -0.777302705748E+03 0.39565E-03 -0.59251E-03 3132 0.172E-01 0.199E-01
DAV: 13 -0.777302337087E+03 0.36866E-03 -0.22033E-03 3312 0.959E-02 0.101E-01
DAV: 14 -0.777302000726E+03 0.33636E-03 -0.12782E-03 3492 0.119E-01 0.691E-02
DAV: 15 -0.777301867754E+03 0.13297E-03 -0.50694E-04 3168 0.752E-02 0.281E-02
DAV: 16 -0.777301864230E+03 0.35239E-05 -0.24168E-04 3168 0.398E-02 0.231E-02
DAV: 17 -0.777301856340E+03 0.78901E-05 -0.22707E-05 2448 0.134E-02
837 T= 594. E= -.76893062E+03 F= -.77730186E+03 E0= -.77733000E+03 EK= 0.83712E+01 SP= 0.00E+00 SK= 0.00E+00
838 T= 579. E= -.76870618E+03 F= -.77686667E+03 E0= -.77686667E+03 EK= 0.81605E+01 SP= 0.00E+00 SK= 0.00E+00
839 T= 550. E= -.76876913E+03 F= -.77651537E+03 E0= -.77651537E+03 EK= 0.77462E+01 SP= 0.00E+00 SK= 0.00E+00
840 T= 514. E= -.76875886E+03 F= -.77599926E+03 E0= -.77599926E+03 EK= 0.72404E+01 SP= 0.00E+00 SK= 0.00E+00
841 T= 527. E= -.76890230E+03 F= -.77633199E+03 E0= -.77633199E+03 EK= 0.74297E+01 SP= 0.00E+00 SK= 0.00E+00
842 T= 551. E= -.76878934E+03 F= -.77655330E+03 E0= -.77655330E+03 EK= 0.77640E+01 SP= 0.00E+00 SK= 0.00E+00
843 T= 582. E= -.76903654E+03 F= -.77723848E+03 E0= -.77723848E+03 EK= 0.82019E+01 SP= 0.00E+00 SK= 0.00E+00
844 T= 578. E= -.76886784E+03 F= -.77701438E+03 E0= -.77701438E+03 EK= 0.81465E+01 SP= 0.00E+00 SK= 0.00E+00
845 T= 554. E= -.76901363E+03 F= -.77681684E+03 E0= -.77681684E+03 EK= 0.78032E+01 SP= 0.00E+00 SK= 0.00E+00
846 T= 523. E= -.76909532E+03 F= -.77645899E+03 E0= -.77645899E+03 EK= 0.73637E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754448804098E+03 0.22853E+02 -0.68681E+03 2592 0.172E+02
DAV: 2 -0.781443351490E+03 -0.26995E+02 -0.26978E+02 3168 0.299E+01
DAV: 3 -0.781741105196E+03 -0.29775E+00 -0.29771E+00 3168 0.330E+00
DAV: 4 -0.781749044191E+03 -0.79390E-02 -0.79382E-02 3168 0.485E-01 0.148E+01
DAV: 5 -0.777528172633E+03 0.42209E+01 -0.52734E+00 3168 0.622E+00 0.775E+00
DAV: 6 -0.776661453863E+03 0.86672E+00 -0.63068E+00 3168 0.588E+00 0.247E+00
DAV: 7 -0.776705823131E+03 -0.44369E-01 -0.11818E+00 2880 0.258E+00 0.211E+00
DAV: 8 -0.776699230951E+03 0.65922E-02 -0.11565E-01 3168 0.758E-01 0.118E+00
DAV: 9 -0.776697441991E+03 0.17890E-02 -0.16088E-01 3204 0.680E-01 0.897E-01
DAV: 10 -0.776687773964E+03 0.96680E-02 -0.10051E-01 3312 0.476E-01 0.351E-01
DAV: 11 -0.776688251493E+03 -0.47753E-03 -0.24305E-02 3312 0.313E-01 0.335E-01
DAV: 12 -0.776687147956E+03 0.11035E-02 -0.12700E-02 3132 0.179E-01 0.112E-01
DAV: 13 -0.776687141000E+03 0.69561E-05 -0.77527E-04 3168 0.735E-02 0.617E-02
DAV: 14 -0.776686980037E+03 0.16096E-03 -0.32030E-04 3384 0.803E-02 0.385E-02
DAV: 15 -0.776686863399E+03 0.11664E-03 -0.31063E-04 3708 0.806E-02 0.246E-02
DAV: 16 -0.776686833463E+03 0.29935E-04 -0.25745E-04 3168 0.496E-02 0.219E-02
DAV: 17 -0.776686802592E+03 0.30871E-04 -0.48994E-05 3060 0.266E-02 0.191E-02
DAV: 18 -0.776686746467E+03 0.56125E-04 -0.10669E-04 3204 0.457E-02 0.185E-02
DAV: 19 -0.776686714792E+03 0.31675E-04 -0.15928E-04 3744 0.379E-02 0.108E-02
DAV: 20 -0.776686677509E+03 0.37283E-04 -0.17672E-04 3384 0.514E-02 0.849E-03
DAV: 21 -0.776686678076E+03 -0.56640E-06 -0.14450E-04 3168 0.306E-02 0.785E-03
DAV: 22 -0.776686679640E+03 -0.15646E-05 -0.22004E-05 2448 0.946E-03
847 T= 532. E= -.76919260E+03 F= -.77668668E+03 E0= -.77669972E+03 EK= 0.74941E+01 SP= 0.00E+00 SK= 0.00E+00
848 T= 534. E= -.76892448E+03 F= -.77644894E+03 E0= -.77644894E+03 EK= 0.75245E+01 SP= 0.00E+00 SK= 0.00E+00
849 T= 542. E= -.76858012E+03 F= -.77621845E+03 E0= -.77621845E+03 EK= 0.76383E+01 SP= 0.00E+00 SK= 0.00E+00
850 T= 549. E= -.76829963E+03 F= -.77602939E+03 E0= -.77602939E+03 EK= 0.77298E+01 SP= 0.00E+00 SK= 0.00E+00
851 T= 541. E= -.76850159E+03 F= -.77611849E+03 E0= -.77611849E+03 EK= 0.76169E+01 SP= 0.00E+00 SK= 0.00E+00
852 T= 529. E= -.76866991E+03 F= -.77612505E+03 E0= -.77612505E+03 EK= 0.74551E+01 SP= 0.00E+00 SK= 0.00E+00
853 T= 551. E= -.76868788E+03 F= -.77644578E+03 E0= -.77644578E+03 EK= 0.77579E+01 SP= 0.00E+00 SK= 0.00E+00
854 T= 551. E= -.76870109E+03 F= -.77647034E+03 E0= -.77647034E+03 EK= 0.77693E+01 SP= 0.00E+00 SK= 0.00E+00
855 T= 576. E= -.76846553E+03 F= -.77658050E+03 E0= -.77658050E+03 EK= 0.81150E+01 SP= 0.00E+00 SK= 0.00E+00
856 T= 597. E= -.76813066E+03 F= -.77654156E+03 E0= -.77654156E+03 EK= 0.84109E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753133850505E+03 0.23553E+02 -0.69409E+03 2592 0.173E+02
DAV: 2 -0.781213639086E+03 -0.28080E+02 -0.28065E+02 3168 0.302E+01
DAV: 3 -0.781525915895E+03 -0.31228E+00 -0.31223E+00 3132 0.336E+00
DAV: 4 -0.781534031431E+03 -0.81155E-02 -0.81149E-02 3168 0.492E-01 0.150E+01
DAV: 5 -0.777478959439E+03 0.40551E+01 -0.54781E+00 3060 0.653E+00 0.790E+00
DAV: 6 -0.776677287180E+03 0.80167E+00 -0.60412E+00 3168 0.620E+00 0.233E+00
DAV: 7 -0.776734826733E+03 -0.57540E-01 -0.11293E+00 3132 0.240E+00 0.222E+00
DAV: 8 -0.776727370001E+03 0.74567E-02 -0.11236E-01 3168 0.677E-01 0.139E+00
DAV: 9 -0.776725434763E+03 0.19352E-02 -0.48761E-02 2988 0.517E-01 0.832E-01
DAV: 10 -0.776718290887E+03 0.71439E-02 -0.37379E-02 3384 0.440E-01 0.308E-01
DAV: 11 -0.776716850665E+03 0.14402E-02 -0.86931E-03 3168 0.261E-01 0.180E-01
DAV: 12 -0.776716608188E+03 0.24248E-03 -0.39824E-03 3168 0.166E-01 0.906E-02
DAV: 13 -0.776716427296E+03 0.18089E-03 -0.58453E-04 3564 0.871E-02 0.509E-02
DAV: 14 -0.776716196434E+03 0.23086E-03 -0.27060E-04 3780 0.106E-01 0.233E-02
DAV: 15 -0.776716116930E+03 0.79503E-04 -0.30242E-04 3276 0.879E-02 0.179E-02
DAV: 16 -0.776716131656E+03 -0.14726E-04 -0.30757E-04 3168 0.428E-02 0.222E-02
DAV: 17 -0.776716126591E+03 0.50656E-05 -0.25626E-05 2268 0.102E-02
857 T= 590. E= -.76840317E+03 F= -.77671613E+03 E0= -.77672555E+03 EK= 0.83130E+01 SP= 0.00E+00 SK= 0.00E+00
858 T= 591. E= -.76783840E+03 F= -.77616034E+03 E0= -.77616034E+03 EK= 0.83219E+01 SP= 0.00E+00 SK= 0.00E+00
859 T= 576. E= -.76771472E+03 F= -.77583401E+03 E0= -.77583401E+03 EK= 0.81193E+01 SP= 0.00E+00 SK= 0.00E+00
860 T= 566. E= -.76795068E+03 F= -.77593147E+03 E0= -.77593147E+03 EK= 0.79808E+01 SP= 0.00E+00 SK= 0.00E+00
861 T= 531. E= -.76845221E+03 F= -.77593464E+03 E0= -.77593464E+03 EK= 0.74824E+01 SP= 0.00E+00 SK= 0.00E+00
862 T= 531. E= -.76878276E+03 F= -.77625865E+03 E0= -.77625865E+03 EK= 0.74759E+01 SP= 0.00E+00 SK= 0.00E+00
863 T= 540. E= -.76866968E+03 F= -.77627472E+03 E0= -.77627472E+03 EK= 0.76050E+01 SP= 0.00E+00 SK= 0.00E+00
864 T= 538. E= -.76846639E+03 F= -.77604613E+03 E0= -.77604613E+03 EK= 0.75797E+01 SP= 0.00E+00 SK= 0.00E+00
865 T= 535. E= -.76851685E+03 F= -.77606095E+03 E0= -.77606095E+03 EK= 0.75441E+01 SP= 0.00E+00 SK= 0.00E+00
866 T= 525. E= -.76898099E+03 F= -.77637383E+03 E0= -.77637383E+03 EK= 0.73928E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757989849473E+03 0.18726E+02 -0.61333E+03 2592 0.163E+02
DAV: 2 -0.781075378596E+03 -0.23086E+02 -0.23075E+02 3168 0.276E+01
DAV: 3 -0.781319708220E+03 -0.24433E+00 -0.24429E+00 3168 0.297E+00
DAV: 4 -0.781326163570E+03 -0.64554E-02 -0.64545E-02 3168 0.439E-01 0.147E+01
DAV: 5 -0.777566213752E+03 0.37599E+01 -0.47900E+00 3060 0.594E+00 0.776E+00
DAV: 6 -0.776809405698E+03 0.75681E+00 -0.57358E+00 3168 0.588E+00 0.232E+00
DAV: 7 -0.776855414087E+03 -0.46008E-01 -0.11520E+00 3168 0.265E+00 0.210E+00
DAV: 8 -0.776853725974E+03 0.16881E-02 -0.11630E-01 3168 0.755E-01 0.111E+00
DAV: 9 -0.776842139797E+03 0.11586E-01 -0.43798E-02 3096 0.494E-01 0.494E-01
DAV: 10 -0.776840154896E+03 0.19849E-02 -0.18479E-02 3420 0.462E-01 0.299E-01
DAV: 11 -0.776839923739E+03 0.23116E-03 -0.18820E-02 3096 0.276E-01 0.171E-01
DAV: 12 -0.776839476931E+03 0.44681E-03 -0.22113E-03 3096 0.112E-01 0.964E-02
DAV: 13 -0.776839284101E+03 0.19283E-03 -0.90446E-04 3240 0.932E-02 0.741E-02
DAV: 14 -0.776839094119E+03 0.18998E-03 -0.43124E-04 3240 0.948E-02 0.454E-02
DAV: 15 -0.776839051784E+03 0.42335E-04 -0.42161E-04 3168 0.622E-02 0.241E-02
DAV: 16 -0.776839052254E+03 -0.46991E-06 -0.14065E-04 3168 0.298E-02 0.169E-02
DAV: 17 -0.776839049362E+03 0.28918E-05 -0.13603E-05 2088 0.116E-02
867 T= 538. E= -.76925327E+03 F= -.77683905E+03 E0= -.77684777E+03 EK= 0.75858E+01 SP= 0.00E+00 SK= 0.00E+00
868 T= 565. E= -.76901250E+03 F= -.77697077E+03 E0= -.77697077E+03 EK= 0.79583E+01 SP= 0.00E+00 SK= 0.00E+00
869 T= 609. E= -.76877984E+03 F= -.77736157E+03 E0= -.77736157E+03 EK= 0.85817E+01 SP= 0.00E+00 SK= 0.00E+00
870 T= 583. E= -.76892234E+03 F= -.77714041E+03 E0= -.77714041E+03 EK= 0.82181E+01 SP= 0.00E+00 SK= 0.00E+00
871 T= 536. E= -.76916337E+03 F= -.77672107E+03 E0= -.77672107E+03 EK= 0.75577E+01 SP= 0.00E+00 SK= 0.00E+00
872 T= 496. E= -.76932747E+03 F= -.77631330E+03 E0= -.77631330E+03 EK= 0.69858E+01 SP= 0.00E+00 SK= 0.00E+00
873 T= 472. E= -.76937721E+03 F= -.77602730E+03 E0= -.77602730E+03 EK= 0.66501E+01 SP= 0.00E+00 SK= 0.00E+00
874 T= 496. E= -.76920215E+03 F= -.77619468E+03 E0= -.77619468E+03 EK= 0.69925E+01 SP= 0.00E+00 SK= 0.00E+00
875 T= 549. E= -.76903645E+03 F= -.77677378E+03 E0= -.77677378E+03 EK= 0.77373E+01 SP= 0.00E+00 SK= 0.00E+00
876 T= 575. E= -.76897411E+03 F= -.77707720E+03 E0= -.77707720E+03 EK= 0.81031E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.759790384669E+03 0.17049E+02 -0.59641E+03 2592 0.160E+02
DAV: 2 -0.781832781506E+03 -0.22042E+02 -0.22033E+02 3168 0.268E+01
DAV: 3 -0.782073937208E+03 -0.24116E+00 -0.24112E+00 3168 0.296E+00
DAV: 4 -0.782080476113E+03 -0.65389E-02 -0.65383E-02 3168 0.434E-01 0.141E+01
DAV: 5 -0.778274674043E+03 0.38058E+01 -0.44704E+00 3132 0.571E+00 0.753E+00
DAV: 6 -0.777415476501E+03 0.85920E+00 -0.57646E+00 3168 0.594E+00 0.211E+00
DAV: 7 -0.777467360849E+03 -0.51884E-01 -0.11601E+00 3168 0.247E+00 0.211E+00
DAV: 8 -0.777465787815E+03 0.15730E-02 -0.90027E-02 3168 0.652E-01 0.129E+00
DAV: 9 -0.777465171253E+03 0.61656E-03 -0.16348E-01 3528 0.635E-01 0.102E+00
DAV: 10 -0.777453820397E+03 0.11351E-01 -0.10015E-01 3528 0.445E-01 0.358E-01
DAV: 11 -0.777452695840E+03 0.11246E-02 -0.13889E-02 3384 0.340E-01 0.239E-01
DAV: 12 -0.777452626587E+03 0.69252E-04 -0.70378E-03 3132 0.193E-01 0.132E-01
DAV: 13 -0.777452573006E+03 0.53581E-04 -0.87892E-04 3168 0.644E-02 0.731E-02
DAV: 14 -0.777452474688E+03 0.98318E-04 -0.39629E-04 3168 0.544E-02 0.399E-02
DAV: 15 -0.777452436684E+03 0.38004E-04 -0.16484E-04 3384 0.584E-02 0.191E-02
DAV: 16 -0.777452429729E+03 0.69553E-05 -0.14992E-04 3312 0.405E-02 0.141E-02
DAV: 17 -0.777452429126E+03 0.60321E-06 -0.27791E-05 2448 0.113E-02
877 T= 597. E= -.76904058E+03 F= -.77745243E+03 E0= -.77747511E+03 EK= 0.84119E+01 SP= 0.00E+00 SK= 0.00E+00
878 T= 588. E= -.76857200E+03 F= -.77685657E+03 E0= -.77685657E+03 EK= 0.82846E+01 SP= 0.00E+00 SK= 0.00E+00
879 T= 589. E= -.76936177E+03 F= -.77766102E+03 E0= -.77766102E+03 EK= 0.82993E+01 SP= 0.00E+00 SK= 0.00E+00
880 T= 529. E= -.76966655E+03 F= -.77711947E+03 E0= -.77711947E+03 EK= 0.74529E+01 SP= 0.00E+00 SK= 0.00E+00
881 T= 521. E= -.76995981E+03 F= -.77730520E+03 E0= -.77730520E+03 EK= 0.73454E+01 SP= 0.00E+00 SK= 0.00E+00
882 T= 508. E= -.76999145E+03 F= -.77714908E+03 E0= -.77714908E+03 EK= 0.71576E+01 SP= 0.00E+00 SK= 0.00E+00
883 T= 510. E= -.77023107E+03 F= -.77741788E+03 E0= -.77741788E+03 EK= 0.71868E+01 SP= 0.00E+00 SK= 0.00E+00
884 T= 502. E= -.76994034E+03 F= -.77701058E+03 E0= -.77701058E+03 EK= 0.70702E+01 SP= 0.00E+00 SK= 0.00E+00
885 T= 524. E= -.77017597E+03 F= -.77755359E+03 E0= -.77755359E+03 EK= 0.73776E+01 SP= 0.00E+00 SK= 0.00E+00
886 T= 522. E= -.76988512E+03 F= -.77724625E+03 E0= -.77724625E+03 EK= 0.73611E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754600975271E+03 0.22851E+02 -0.73535E+03 2592 0.178E+02
DAV: 2 -0.782577188286E+03 -0.27976E+02 -0.27964E+02 3168 0.304E+01
DAV: 3 -0.782871497476E+03 -0.29431E+00 -0.29427E+00 3204 0.325E+00
DAV: 4 -0.782878433487E+03 -0.69360E-02 -0.69353E-02 3168 0.462E-01 0.143E+01
DAV: 5 -0.778955835323E+03 0.39226E+01 -0.58728E+00 3132 0.588E+00 0.753E+00
DAV: 6 -0.778077836109E+03 0.87800E+00 -0.51574E+00 3168 0.517E+00 0.242E+00
DAV: 7 -0.778139066600E+03 -0.61230E-01 -0.12855E+00 3168 0.223E+00 0.216E+00
DAV: 8 -0.778133625170E+03 0.54414E-02 -0.23732E-01 3132 0.822E-01 0.158E+00
DAV: 9 -0.778135080333E+03 -0.14552E-02 -0.31498E-01 3420 0.749E-01 0.155E+00
DAV: 10 -0.778131920181E+03 0.31602E-02 -0.32987E-01 3312 0.596E-01 0.112E+00
DAV: 11 -0.778118800664E+03 0.13120E-01 -0.61483E-02 3492 0.388E-01 0.448E-01
DAV: 12 -0.778118383432E+03 0.41723E-03 -0.13058E-02 3024 0.264E-01 0.208E-01
DAV: 13 -0.778118217066E+03 0.16637E-03 -0.80024E-03 3240 0.164E-01 0.106E-01
DAV: 14 -0.778118276385E+03 -0.59320E-04 -0.84287E-04 3132 0.659E-02 0.837E-02
DAV: 15 -0.778118172473E+03 0.10391E-03 -0.28770E-04 3168 0.444E-02 0.422E-02
DAV: 16 -0.778118126283E+03 0.46190E-04 -0.15744E-04 3384 0.487E-02 0.282E-02
DAV: 17 -0.778118112378E+03 0.13905E-04 -0.10558E-04 3204 0.299E-02 0.131E-02
DAV: 18 -0.778118110326E+03 0.20520E-05 -0.23248E-05 2484 0.119E-02
887 T= 554. E= -.77031498E+03 F= -.77811811E+03 E0= -.77814469E+03 EK= 0.78031E+01 SP= 0.00E+00 SK= 0.00E+00
888 T= 555. E= -.76945001E+03 F= -.77726761E+03 E0= -.77726761E+03 EK= 0.78176E+01 SP= 0.00E+00 SK= 0.00E+00
889 T= 577. E= -.76964317E+03 F= -.77777819E+03 E0= -.77777819E+03 EK= 0.81350E+01 SP= 0.00E+00 SK= 0.00E+00
890 T= 541. E= -.76970932E+03 F= -.77733715E+03 E0= -.77733715E+03 EK= 0.76278E+01 SP= 0.00E+00 SK= 0.00E+00
891 T= 559. E= -.76995143E+03 F= -.77782636E+03 E0= -.77782636E+03 EK= 0.78749E+01 SP= 0.00E+00 SK= 0.00E+00
892 T= 526. E= -.76987040E+03 F= -.77728681E+03 E0= -.77728681E+03 EK= 0.74164E+01 SP= 0.00E+00 SK= 0.00E+00
893 T= 506. E= -.77032904E+03 F= -.77745639E+03 E0= -.77745639E+03 EK= 0.71273E+01 SP= 0.00E+00 SK= 0.00E+00
894 T= 471. E= -.76996485E+03 F= -.77659752E+03 E0= -.77659752E+03 EK= 0.66327E+01 SP= 0.00E+00 SK= 0.00E+00
895 T= 491. E= -.76994403E+03 F= -.77686838E+03 E0= -.77686838E+03 EK= 0.69243E+01 SP= 0.00E+00 SK= 0.00E+00
896 T= 497. E= -.77000974E+03 F= -.77701239E+03 E0= -.77701239E+03 EK= 0.70026E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757846962849E+03 0.20271E+02 -0.64023E+03 2592 0.165E+02
DAV: 2 -0.781970115104E+03 -0.24123E+02 -0.24112E+02 3168 0.283E+01
DAV: 3 -0.782234440343E+03 -0.26433E+00 -0.26429E+00 3168 0.306E+00
DAV: 4 -0.782241376698E+03 -0.69364E-02 -0.69356E-02 3168 0.456E-01 0.137E+01
DAV: 5 -0.778470001968E+03 0.37714E+01 -0.44305E+00 3132 0.579E+00 0.722E+00
DAV: 6 -0.777589226693E+03 0.88078E+00 -0.54391E+00 3168 0.547E+00 0.225E+00
DAV: 7 -0.777622760169E+03 -0.33533E-01 -0.11614E+00 3168 0.222E+00 0.220E+00
DAV: 8 -0.777604370751E+03 0.18389E-01 -0.21473E-01 2952 0.803E-01 0.141E+00
DAV: 9 -0.777603305648E+03 0.10651E-02 -0.10307E-01 3492 0.500E-01 0.998E-01
DAV: 10 -0.777597087267E+03 0.62184E-02 -0.65748E-02 3456 0.437E-01 0.454E-01
DAV: 11 -0.777595137951E+03 0.19493E-02 -0.22287E-02 3204 0.323E-01 0.263E-01
DAV: 12 -0.777594415778E+03 0.72217E-03 -0.11206E-02 3168 0.228E-01 0.120E-01
DAV: 13 -0.777594329538E+03 0.86240E-04 -0.16035E-03 3168 0.951E-02 0.794E-02
DAV: 14 -0.777594169584E+03 0.15995E-03 -0.49224E-04 3420 0.794E-02 0.330E-02
DAV: 15 -0.777594082312E+03 0.87273E-04 -0.23397E-04 3420 0.788E-02 0.165E-02
DAV: 16 -0.777594081261E+03 0.10504E-05 -0.20155E-04 3168 0.418E-02 0.146E-02
DAV: 17 -0.777594080833E+03 0.42791E-06 -0.27694E-05 2448 0.110E-02
897 T= 515. E= -.77033434E+03 F= -.77759408E+03 E0= -.77761910E+03 EK= 0.72597E+01 SP= 0.00E+00 SK= 0.00E+00
898 T= 501. E= -.77059030E+03 F= -.77764322E+03 E0= -.77764322E+03 EK= 0.70529E+01 SP= 0.00E+00 SK= 0.00E+00
899 T= 497. E= -.77059522E+03 F= -.77759982E+03 E0= -.77759982E+03 EK= 0.70046E+01 SP= 0.00E+00 SK= 0.00E+00
900 T= 524. E= -.77016138E+03 F= -.77754877E+03 E0= -.77754877E+03 EK= 0.73874E+01 SP= 0.00E+00 SK= 0.00E+00
901 T= 555. E= -.76955591E+03 F= -.77737238E+03 E0= -.77737238E+03 EK= 0.78165E+01 SP= 0.00E+00 SK= 0.00E+00
902 T= 546. E= -.76941316E+03 F= -.77710907E+03 E0= -.77710907E+03 EK= 0.76959E+01 SP= 0.00E+00 SK= 0.00E+00
903 T= 538. E= -.76948264E+03 F= -.77706574E+03 E0= -.77706574E+03 EK= 0.75831E+01 SP= 0.00E+00 SK= 0.00E+00
904 T= 574. E= -.76900803E+03 F= -.77709163E+03 E0= -.77709163E+03 EK= 0.80836E+01 SP= 0.00E+00 SK= 0.00E+00
905 T= 610. E= -.76862841E+03 F= -.77722317E+03 E0= -.77722317E+03 EK= 0.85948E+01 SP= 0.00E+00 SK= 0.00E+00
906 T= 557. E= -.76846022E+03 F= -.77630413E+03 E0= -.77630413E+03 EK= 0.78439E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750705165976E+03 0.26889E+02 -0.78758E+03 2592 0.184E+02
DAV: 2 -0.781996905523E+03 -0.31292E+02 -0.31277E+02 3168 0.320E+01
DAV: 3 -0.782338371166E+03 -0.34147E+00 -0.34141E+00 3168 0.351E+00
DAV: 4 -0.782347228779E+03 -0.88576E-02 -0.88568E-02 3168 0.516E-01 0.150E+01
DAV: 5 -0.777818396710E+03 0.45288E+01 -0.55262E+00 3060 0.618E+00 0.783E+00
DAV: 6 -0.776801909398E+03 0.10165E+01 -0.64119E+00 3168 0.571E+00 0.253E+00
DAV: 7 -0.776844100280E+03 -0.42191E-01 -0.14071E+00 3168 0.243E+00 0.225E+00
DAV: 8 -0.776833647778E+03 0.10453E-01 -0.13496E-01 3168 0.842E-01 0.143E+00
DAV: 9 -0.776833716798E+03 -0.69021E-04 -0.13558E-01 3240 0.707E-01 0.977E-01
DAV: 10 -0.776826697854E+03 0.70189E-02 -0.42312E-02 3348 0.392E-01 0.470E-01
DAV: 11 -0.776823983241E+03 0.27146E-02 -0.17014E-02 3384 0.366E-01 0.248E-01
DAV: 12 -0.776823803943E+03 0.17930E-03 -0.10865E-02 3168 0.199E-01 0.166E-01
DAV: 13 -0.776823657456E+03 0.14649E-03 -0.19610E-03 3096 0.825E-02 0.940E-02
DAV: 14 -0.776823583088E+03 0.74369E-04 -0.72314E-04 3276 0.627E-02 0.638E-02
DAV: 15 -0.776823511021E+03 0.72067E-04 -0.61094E-04 3636 0.667E-02 0.408E-02
DAV: 16 -0.776823463576E+03 0.47445E-04 -0.30673E-04 3528 0.468E-02 0.169E-02
DAV: 17 -0.776823455722E+03 0.78542E-05 -0.75162E-05 3168 0.283E-02
907 T= 550. E= -.76907028E+03 F= -.77682346E+03 E0= -.77684768E+03 EK= 0.77532E+01 SP= 0.00E+00 SK= 0.00E+00
908 T= 529. E= -.76865479E+03 F= -.77610932E+03 E0= -.77610932E+03 EK= 0.74545E+01 SP= 0.00E+00 SK= 0.00E+00
909 T= 518. E= -.76868142E+03 F= -.77597896E+03 E0= -.77597896E+03 EK= 0.72975E+01 SP= 0.00E+00 SK= 0.00E+00
910 T= 535. E= -.76873539E+03 F= -.77626851E+03 E0= -.77626851E+03 EK= 0.75331E+01 SP= 0.00E+00 SK= 0.00E+00
911 T= 525. E= -.76922969E+03 F= -.77663243E+03 E0= -.77663243E+03 EK= 0.74027E+01 SP= 0.00E+00 SK= 0.00E+00
912 T= 519. E= -.76931486E+03 F= -.77662109E+03 E0= -.77662109E+03 EK= 0.73062E+01 SP= 0.00E+00 SK= 0.00E+00
913 T= 541. E= -.76905518E+03 F= -.77668366E+03 E0= -.77668366E+03 EK= 0.76285E+01 SP= 0.00E+00 SK= 0.00E+00
914 T= 541. E= -.76875345E+03 F= -.77638181E+03 E0= -.77638181E+03 EK= 0.76284E+01 SP= 0.00E+00 SK= 0.00E+00
915 T= 517. E= -.76899460E+03 F= -.77627189E+03 E0= -.77627189E+03 EK= 0.72773E+01 SP= 0.00E+00 SK= 0.00E+00
916 T= 482. E= -.76913825E+03 F= -.77592986E+03 E0= -.77592986E+03 EK= 0.67916E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753461324582E+03 0.23362E+02 -0.68618E+03 2592 0.171E+02
DAV: 2 -0.781348049468E+03 -0.27887E+02 -0.27873E+02 3096 0.301E+01
DAV: 3 -0.781660324045E+03 -0.31227E+00 -0.31222E+00 3168 0.339E+00
DAV: 4 -0.781668429864E+03 -0.81058E-02 -0.81049E-02 3132 0.495E-01 0.149E+01
DAV: 5 -0.777278530063E+03 0.43899E+01 -0.53395E+00 3060 0.595E+00 0.787E+00
DAV: 6 -0.776253462122E+03 0.10251E+01 -0.60855E+00 3168 0.577E+00 0.228E+00
DAV: 7 -0.776304846769E+03 -0.51385E-01 -0.12011E+00 3168 0.248E+00 0.207E+00
DAV: 8 -0.776292650066E+03 0.12197E-01 -0.12333E-01 3168 0.781E-01 0.131E+00
DAV: 9 -0.776286218680E+03 0.64314E-02 -0.41444E-02 3168 0.535E-01 0.690E-01
DAV: 10 -0.776279333592E+03 0.68851E-02 -0.17210E-02 3276 0.517E-01 0.301E-01
DAV: 11 -0.776278284149E+03 0.10494E-02 -0.14716E-02 3168 0.329E-01 0.179E-01
DAV: 12 -0.776277754905E+03 0.52924E-03 -0.29373E-03 3168 0.162E-01 0.119E-01
DAV: 13 -0.776277192693E+03 0.56221E-03 -0.71440E-04 3168 0.121E-01 0.688E-02
DAV: 14 -0.776276094787E+03 0.10979E-02 -0.38786E-04 4536 0.208E-01 0.640E-02
DAV: 15 -0.776276075024E+03 0.19763E-04 -0.88810E-04 3096 0.565E-02 0.652E-02
DAV: 16 -0.776275970380E+03 0.10464E-03 -0.10811E-05 2160 0.163E-02 0.634E-02
DAV: 17 -0.776275827794E+03 0.14259E-03 -0.28654E-05 2880 0.216E-02 0.643E-02
DAV: 18 -0.776275832293E+03 -0.44995E-05 -0.10788E-05 1728 0.656E-03
917 T= 512. E= -.76906858E+03 F= -.77627583E+03 E0= -.77630076E+03 EK= 0.72073E+01 SP= 0.00E+00 SK= 0.00E+00
918 T= 510. E= -.76867930E+03 F= -.77587032E+03 E0= -.77587032E+03 EK= 0.71910E+01 SP= 0.00E+00 SK= 0.00E+00
919 T= 504. E= -.76891581E+03 F= -.77601936E+03 E0= -.77601936E+03 EK= 0.71035E+01 SP= 0.00E+00 SK= 0.00E+00
920 T= 501. E= -.76873059E+03 F= -.77578444E+03 E0= -.77578444E+03 EK= 0.70538E+01 SP= 0.00E+00 SK= 0.00E+00
921 T= 522. E= -.76862962E+03 F= -.77597902E+03 E0= -.77597902E+03 EK= 0.73494E+01 SP= 0.00E+00 SK= 0.00E+00
922 T= 520. E= -.76860153E+03 F= -.77592291E+03 E0= -.77592291E+03 EK= 0.73214E+01 SP= 0.00E+00 SK= 0.00E+00
923 T= 534. E= -.76889007E+03 F= -.77641658E+03 E0= -.77641658E+03 EK= 0.75265E+01 SP= 0.00E+00 SK= 0.00E+00
924 T= 535. E= -.76876280E+03 F= -.77630386E+03 E0= -.77630386E+03 EK= 0.75411E+01 SP= 0.00E+00 SK= 0.00E+00
925 T= 560. E= -.76882782E+03 F= -.77671281E+03 E0= -.77671281E+03 EK= 0.78850E+01 SP= 0.00E+00 SK= 0.00E+00
926 T= 543. E= -.76882179E+03 F= -.77647806E+03 E0= -.77647806E+03 EK= 0.76563E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757990291644E+03 0.18286E+02 -0.62210E+03 2592 0.163E+02
DAV: 2 -0.781533890975E+03 -0.23544E+02 -0.23532E+02 3132 0.279E+01
DAV: 3 -0.781784007610E+03 -0.25012E+00 -0.25008E+00 3168 0.302E+00
DAV: 4 -0.781790650387E+03 -0.66428E-02 -0.66421E-02 3168 0.445E-01 0.149E+01
DAV: 5 -0.777404479777E+03 0.43862E+01 -0.51551E+00 3024 0.594E+00 0.787E+00
DAV: 6 -0.776363863229E+03 0.10406E+01 -0.58140E+00 3132 0.587E+00 0.229E+00
DAV: 7 -0.776440286810E+03 -0.76424E-01 -0.14790E+00 3168 0.264E+00 0.234E+00
DAV: 8 -0.776421168518E+03 0.19118E-01 -0.24976E-01 3096 0.840E-01 0.160E+00
DAV: 9 -0.776411845907E+03 0.93226E-02 -0.63671E-02 3168 0.548E-01 0.905E-01
DAV: 10 -0.776403723965E+03 0.81219E-02 -0.30550E-02 3168 0.548E-01 0.320E-01
DAV: 11 -0.776402718921E+03 0.10050E-02 -0.18694E-02 3168 0.355E-01 0.229E-01
DAV: 12 -0.776402604969E+03 0.11395E-03 -0.48644E-03 3168 0.157E-01 0.134E-01
DAV: 13 -0.776402411841E+03 0.19313E-03 -0.68414E-04 3168 0.605E-02 0.705E-02
DAV: 14 -0.776402104246E+03 0.30759E-03 -0.52082E-04 3204 0.119E-01 0.343E-02
DAV: 15 -0.776402056510E+03 0.47736E-04 -0.45943E-04 3456 0.709E-02 0.238E-02
DAV: 16 -0.776402060012E+03 -0.35026E-05 -0.18190E-04 3168 0.342E-02 0.185E-02
DAV: 17 -0.776402054072E+03 0.59405E-05 -0.18080E-05 2124 0.111E-02
927 T= 558. E= -.76853519E+03 F= -.77640205E+03 E0= -.77642347E+03 EK= 0.78669E+01 SP= 0.00E+00 SK= 0.00E+00
928 T= 582. E= -.76728184E+03 F= -.77547727E+03 E0= -.77547727E+03 EK= 0.81954E+01 SP= 0.00E+00 SK= 0.00E+00
929 T= 594. E= -.76718724E+03 F= -.77555653E+03 E0= -.77555653E+03 EK= 0.83693E+01 SP= 0.00E+00 SK= 0.00E+00
930 T= 544. E= -.76750897E+03 F= -.77517605E+03 E0= -.77517605E+03 EK= 0.76671E+01 SP= 0.00E+00 SK= 0.00E+00
931 T= 560. E= -.76759942E+03 F= -.77549459E+03 E0= -.77549459E+03 EK= 0.78952E+01 SP= 0.00E+00 SK= 0.00E+00
932 T= 605. E= -.76778556E+03 F= -.77631595E+03 E0= -.77631595E+03 EK= 0.85304E+01 SP= 0.00E+00 SK= 0.00E+00
933 T= 598. E= -.76793499E+03 F= -.77635418E+03 E0= -.77635418E+03 EK= 0.84192E+01 SP= 0.00E+00 SK= 0.00E+00
934 T= 621. E= -.76840925E+03 F= -.77715328E+03 E0= -.77715328E+03 EK= 0.87440E+01 SP= 0.00E+00 SK= 0.00E+00
935 T= 600. E= -.76819474E+03 F= -.77665037E+03 E0= -.77665037E+03 EK= 0.84556E+01 SP= 0.00E+00 SK= 0.00E+00
936 T= 635. E= -.76797006E+03 F= -.77691824E+03 E0= -.77691824E+03 EK= 0.89482E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758567685906E+03 0.17834E+02 -0.63538E+03 2592 0.166E+02
DAV: 2 -0.781949202649E+03 -0.23382E+02 -0.23370E+02 3168 0.281E+01
DAV: 3 -0.782192284571E+03 -0.24308E+00 -0.24304E+00 3168 0.296E+00
DAV: 4 -0.782198541289E+03 -0.62567E-02 -0.62559E-02 3168 0.438E-01 0.150E+01
DAV: 5 -0.777954294617E+03 0.42442E+01 -0.52105E+00 3204 0.637E+00 0.798E+00
DAV: 6 -0.777081218225E+03 0.87308E+00 -0.69914E+00 3168 0.644E+00 0.243E+00
DAV: 7 -0.777127635199E+03 -0.46417E-01 -0.12258E+00 3168 0.252E+00 0.233E+00
DAV: 8 -0.777123987565E+03 0.36476E-02 -0.10544E-01 3168 0.676E-01 0.139E+00
DAV: 9 -0.777117639447E+03 0.63481E-02 -0.35273E-02 3168 0.456E-01 0.639E-01
DAV: 10 -0.777113222752E+03 0.44167E-02 -0.19093E-02 3168 0.466E-01 0.283E-01
DAV: 11 -0.777113207886E+03 0.14866E-04 -0.14484E-02 2988 0.292E-01 0.191E-01
DAV: 12 -0.777112858448E+03 0.34944E-03 -0.21556E-03 3204 0.128E-01 0.934E-02
DAV: 13 -0.777112773523E+03 0.84924E-04 -0.36385E-04 3168 0.662E-02 0.549E-02
DAV: 14 -0.777112701787E+03 0.71736E-04 -0.21502E-04 3600 0.581E-02 0.210E-02
DAV: 15 -0.777112673677E+03 0.28110E-04 -0.12891E-04 3564 0.467E-02 0.186E-02
DAV: 16 -0.777112673283E+03 0.39363E-06 -0.74514E-05 3168 0.211E-02
937 T= 657. E= -.76786135E+03 F= -.77711267E+03 E0= -.77712517E+03 EK= 0.92513E+01 SP= 0.00E+00 SK= 0.00E+00
938 T= 656. E= -.76753238E+03 F= -.77677493E+03 E0= -.77677493E+03 EK= 0.92425E+01 SP= 0.00E+00 SK= 0.00E+00
939 T= 604. E= -.76763491E+03 F= -.77614726E+03 E0= -.77614726E+03 EK= 0.85124E+01 SP= 0.00E+00 SK= 0.00E+00
940 T= 566. E= -.76815372E+03 F= -.77613101E+03 E0= -.77613101E+03 EK= 0.79773E+01 SP= 0.00E+00 SK= 0.00E+00
941 T= 561. E= -.76790272E+03 F= -.77580182E+03 E0= -.77580182E+03 EK= 0.78991E+01 SP= 0.00E+00 SK= 0.00E+00
942 T= 579. E= -.76802859E+03 F= -.77618961E+03 E0= -.77618961E+03 EK= 0.81610E+01 SP= 0.00E+00 SK= 0.00E+00
943 T= 530. E= -.76810637E+03 F= -.77557976E+03 E0= -.77557976E+03 EK= 0.74734E+01 SP= 0.00E+00 SK= 0.00E+00
944 T= 513. E= -.76860199E+03 F= -.77583461E+03 E0= -.77583461E+03 EK= 0.72326E+01 SP= 0.00E+00 SK= 0.00E+00
945 T= 483. E= -.76873537E+03 F= -.77553807E+03 E0= -.77553807E+03 EK= 0.68027E+01 SP= 0.00E+00 SK= 0.00E+00
946 T= 486. E= -.76900072E+03 F= -.77584750E+03 E0= -.77584750E+03 EK= 0.68468E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757001851727E+03 0.20111E+02 -0.63554E+03 2592 0.165E+02
DAV: 2 -0.780852779531E+03 -0.23851E+02 -0.23839E+02 3168 0.281E+01
DAV: 3 -0.781113999872E+03 -0.26122E+00 -0.26118E+00 3132 0.309E+00
DAV: 4 -0.781121127372E+03 -0.71275E-02 -0.71268E-02 3168 0.456E-01 0.148E+01
DAV: 5 -0.777089421152E+03 0.40317E+01 -0.50801E+00 3060 0.598E+00 0.778E+00
DAV: 6 -0.776248666064E+03 0.84076E+00 -0.56848E+00 3060 0.543E+00 0.250E+00
DAV: 7 -0.776276187157E+03 -0.27521E-01 -0.12212E+00 3168 0.236E+00 0.212E+00
DAV: 8 -0.776268194540E+03 0.79926E-02 -0.17383E-01 2880 0.867E-01 0.132E+00
DAV: 9 -0.776279509402E+03 -0.11315E-01 -0.35492E-01 3816 0.742E-01 0.141E+00
DAV: 10 -0.776276829409E+03 0.26800E-02 -0.31692E-01 3384 0.542E-01 0.108E+00
DAV: 11 -0.776261124832E+03 0.15705E-01 -0.22672E-02 3528 0.363E-01 0.600E-01
DAV: 12 -0.776256032372E+03 0.50925E-02 -0.23061E-02 3132 0.382E-01 0.181E-01
DAV: 13 -0.776255248897E+03 0.78348E-03 -0.64949E-03 3384 0.230E-01 0.132E-01
DAV: 14 -0.776254766470E+03 0.48243E-03 -0.14950E-03 3168 0.104E-01 0.112E-01
DAV: 15 -0.776254205756E+03 0.56071E-03 -0.21778E-03 3852 0.111E-01 0.101E-01
DAV: 16 -0.776254016286E+03 0.18947E-03 -0.26229E-03 3384 0.969E-02 0.888E-02
DAV: 17 -0.776253923873E+03 0.92413E-04 -0.85470E-04 3096 0.503E-02 0.410E-02
DAV: 18 -0.776253887605E+03 0.36268E-04 -0.27070E-04 3312 0.466E-02 0.339E-02
DAV: 19 -0.776253933560E+03 -0.45955E-04 -0.69021E-04 3348 0.458E-02 0.494E-02
DAV: 20 -0.776253860930E+03 0.72630E-04 -0.35575E-04 3168 0.464E-02 0.104E-02
DAV: 21 -0.776253863064E+03 -0.21340E-05 -0.30349E-05 2880 0.130E-02
947 T= 511. E= -.76906044E+03 F= -.77625386E+03 E0= -.77627382E+03 EK= 0.71934E+01 SP= 0.00E+00 SK= 0.00E+00
948 T= 537. E= -.76825249E+03 F= -.77582473E+03 E0= -.77582473E+03 EK= 0.75722E+01 SP= 0.00E+00 SK= 0.00E+00
949 T= 584. E= -.76827060E+03 F= -.77650338E+03 E0= -.77650338E+03 EK= 0.82328E+01 SP= 0.00E+00 SK= 0.00E+00
950 T= 589. E= -.76815739E+03 F= -.77646187E+03 E0= -.77646187E+03 EK= 0.83045E+01 SP= 0.00E+00 SK= 0.00E+00
951 T= 591. E= -.76854451E+03 F= -.77686512E+03 E0= -.77686512E+03 EK= 0.83206E+01 SP= 0.00E+00 SK= 0.00E+00
952 T= 545. E= -.76845382E+03 F= -.77613597E+03 E0= -.77613597E+03 EK= 0.76822E+01 SP= 0.00E+00 SK= 0.00E+00
953 T= 596. E= -.76841446E+03 F= -.77680539E+03 E0= -.77680539E+03 EK= 0.83909E+01 SP= 0.00E+00 SK= 0.00E+00
954 T= 553. E= -.76803916E+03 F= -.77583295E+03 E0= -.77583295E+03 EK= 0.77938E+01 SP= 0.00E+00 SK= 0.00E+00
955 T= 577. E= -.76800916E+03 F= -.77613905E+03 E0= -.77613905E+03 EK= 0.81299E+01 SP= 0.00E+00 SK= 0.00E+00
956 T= 561. E= -.76732657E+03 F= -.77522699E+03 E0= -.77522699E+03 EK= 0.79004E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757164531310E+03 0.19089E+02 -0.62051E+03 2592 0.163E+02
DAV: 2 -0.779960179415E+03 -0.22796E+02 -0.22785E+02 3168 0.275E+01
DAV: 3 -0.780203264130E+03 -0.24308E+00 -0.24305E+00 3168 0.296E+00
DAV: 4 -0.780209184875E+03 -0.59207E-02 -0.59201E-02 3168 0.424E-01 0.146E+01
DAV: 5 -0.776684655288E+03 0.35245E+01 -0.51904E+00 3060 0.546E+00 0.777E+00
DAV: 6 -0.775833578046E+03 0.85108E+00 -0.53080E+00 3240 0.552E+00 0.259E+00
DAV: 7 -0.775879482811E+03 -0.45905E-01 -0.11728E+00 3168 0.230E+00 0.216E+00
DAV: 8 -0.775859927040E+03 0.19556E-01 -0.18350E-01 3024 0.828E-01 0.146E+00
DAV: 9 -0.775858067284E+03 0.18598E-02 -0.18873E-01 3852 0.658E-01 0.110E+00
DAV: 10 -0.775847917570E+03 0.10150E-01 -0.16146E-01 3564 0.605E-01 0.731E-01
DAV: 11 -0.775842483217E+03 0.54344E-02 -0.54560E-02 3276 0.352E-01 0.317E-01
DAV: 12 -0.775841892097E+03 0.59112E-03 -0.16874E-02 3276 0.299E-01 0.213E-01
DAV: 13 -0.775841525070E+03 0.36703E-03 -0.77064E-03 3312 0.163E-01 0.113E-01
DAV: 14 -0.775841401763E+03 0.12331E-03 -0.14085E-03 3204 0.833E-02 0.689E-02
DAV: 15 -0.775841264393E+03 0.13737E-03 -0.41966E-04 3600 0.622E-02 0.411E-02
DAV: 16 -0.775841174246E+03 0.90147E-04 -0.33215E-04 3492 0.668E-02 0.219E-02
DAV: 17 -0.775841165760E+03 0.84857E-05 -0.18417E-04 3168 0.370E-02 0.146E-02
DAV: 18 -0.775841165515E+03 0.24552E-06 -0.39693E-05 2952 0.157E-02
957 T= 562. E= -.76791976E+03 F= -.77584117E+03 E0= -.77587295E+03 EK= 0.79214E+01 SP= 0.00E+00 SK= 0.00E+00
958 T= 498. E= -.76790422E+03 F= -.77492028E+03 E0= -.77492028E+03 EK= 0.70161E+01 SP= 0.00E+00 SK= 0.00E+00
959 T= 478. E= -.76850247E+03 F= -.77523616E+03 E0= -.77523616E+03 EK= 0.67337E+01 SP= 0.00E+00 SK= 0.00E+00
960 T= 466. E= -.76835527E+03 F= -.77492402E+03 E0= -.77492402E+03 EK= 0.65688E+01 SP= 0.00E+00 SK= 0.00E+00
961 T= 537. E= -.76806912E+03 F= -.77563172E+03 E0= -.77563172E+03 EK= 0.75626E+01 SP= 0.00E+00 SK= 0.00E+00
962 T= 593. E= -.76783478E+03 F= -.77618409E+03 E0= -.77618409E+03 EK= 0.83493E+01 SP= 0.00E+00 SK= 0.00E+00
963 T= 627. E= -.76745186E+03 F= -.77628468E+03 E0= -.77628468E+03 EK= 0.88328E+01 SP= 0.00E+00 SK= 0.00E+00
964 T= 622. E= -.76735517E+03 F= -.77611522E+03 E0= -.77611522E+03 EK= 0.87601E+01 SP= 0.00E+00 SK= 0.00E+00
965 T= 586. E= -.76778041E+03 F= -.77603180E+03 E0= -.77603180E+03 EK= 0.82514E+01 SP= 0.00E+00 SK= 0.00E+00
966 T= 570. E= -.76736940E+03 F= -.77540553E+03 E0= -.77540553E+03 EK= 0.80361E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754486481974E+03 0.21355E+02 -0.69450E+03 2592 0.173E+02
DAV: 2 -0.781461024395E+03 -0.26975E+02 -0.26960E+02 3168 0.300E+01
DAV: 3 -0.781750077517E+03 -0.28905E+00 -0.28899E+00 3168 0.326E+00
DAV: 4 -0.781757932977E+03 -0.78555E-02 -0.78544E-02 3168 0.484E-01 0.155E+01
DAV: 5 -0.777148534989E+03 0.46094E+01 -0.55019E+00 3168 0.620E+00 0.813E+00
DAV: 6 -0.776056068360E+03 0.10925E+01 -0.60049E+00 3168 0.610E+00 0.241E+00
DAV: 7 -0.776134183647E+03 -0.78115E-01 -0.14739E+00 3168 0.260E+00 0.240E+00
DAV: 8 -0.776115769509E+03 0.18414E-01 -0.32499E-01 3312 0.867E-01 0.166E+00
DAV: 9 -0.776107056254E+03 0.87133E-02 -0.10272E-01 3420 0.570E-01 0.106E+00
DAV: 10 -0.776103926328E+03 0.31299E-02 -0.13523E-01 3312 0.590E-01 0.716E-01
DAV: 11 -0.776095659445E+03 0.82669E-02 -0.65027E-02 3492 0.502E-01 0.312E-01
DAV: 12 -0.776095366750E+03 0.29269E-03 -0.21345E-02 3168 0.299E-01 0.213E-01
DAV: 13 -0.776094899425E+03 0.46733E-03 -0.41448E-03 3276 0.121E-01 0.100E-01
DAV: 14 -0.776094660746E+03 0.23868E-03 -0.80150E-04 3168 0.793E-02 0.517E-02
DAV: 15 -0.776094388263E+03 0.27248E-03 -0.49172E-04 3492 0.125E-01 0.273E-02
DAV: 16 -0.776094376403E+03 0.11860E-04 -0.44254E-04 3168 0.604E-02 0.186E-02
DAV: 17 -0.776094378539E+03 -0.21360E-05 -0.93976E-05 3168 0.233E-02
967 T= 587. E= -.76782049E+03 F= -.77609438E+03 E0= -.77611334E+03 EK= 0.82739E+01 SP= 0.00E+00 SK= 0.00E+00
968 T= 569. E= -.76707315E+03 F= -.77508645E+03 E0= -.77508645E+03 EK= 0.80133E+01 SP= 0.00E+00 SK= 0.00E+00
969 T= 620. E= -.76729033E+03 F= -.77602645E+03 E0= -.77602645E+03 EK= 0.87361E+01 SP= 0.00E+00 SK= 0.00E+00
970 T= 591. E= -.76722393E+03 F= -.77554765E+03 E0= -.77554765E+03 EK= 0.83237E+01 SP= 0.00E+00 SK= 0.00E+00
971 T= 569. E= -.76808740E+03 F= -.77610371E+03 E0= -.77610371E+03 EK= 0.80163E+01 SP= 0.00E+00 SK= 0.00E+00
972 T= 518. E= -.76871223E+03 F= -.77601182E+03 E0= -.77601182E+03 EK= 0.72996E+01 SP= 0.00E+00 SK= 0.00E+00
973 T= 545. E= -.76921096E+03 F= -.77688417E+03 E0= -.77688417E+03 EK= 0.76732E+01 SP= 0.00E+00 SK= 0.00E+00
974 T= 584. E= -.76860201E+03 F= -.77682623E+03 E0= -.77682623E+03 EK= 0.82242E+01 SP= 0.00E+00 SK= 0.00E+00
975 T= 637. E= -.76864563E+03 F= -.77762665E+03 E0= -.77762665E+03 EK= 0.89810E+01 SP= 0.00E+00 SK= 0.00E+00
976 T= 600. E= -.76862187E+03 F= -.77707811E+03 E0= -.77707811E+03 EK= 0.84562E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753608950382E+03 0.22485E+02 -0.74202E+03 2592 0.179E+02
DAV: 2 -0.782724943170E+03 -0.29116E+02 -0.29102E+02 3096 0.311E+01
DAV: 3 -0.783038997201E+03 -0.31405E+00 -0.31399E+00 3168 0.339E+00
DAV: 4 -0.783047200900E+03 -0.82037E-02 -0.82026E-02 3168 0.499E-01 0.149E+01
DAV: 5 -0.778501687729E+03 0.45455E+01 -0.61584E+00 3024 0.654E+00 0.786E+00
DAV: 6 -0.777554682246E+03 0.94701E+00 -0.61653E+00 3168 0.602E+00 0.264E+00
DAV: 7 -0.777607333229E+03 -0.52651E-01 -0.15681E+00 3168 0.252E+00 0.245E+00
DAV: 8 -0.777594671721E+03 0.12662E-01 -0.53791E-01 3240 0.102E+00 0.167E+00
DAV: 9 -0.777581483836E+03 0.13188E-01 -0.17151E-01 3672 0.724E-01 0.107E+00
DAV: 10 -0.777575215075E+03 0.62688E-02 -0.44676E-02 3204 0.487E-01 0.467E-01
DAV: 11 -0.777572257840E+03 0.29572E-02 -0.16651E-02 3384 0.372E-01 0.200E-01
DAV: 12 -0.777572219122E+03 0.38717E-04 -0.85604E-03 3168 0.228E-01 0.118E-01
DAV: 13 -0.777572113893E+03 0.10523E-03 -0.13787E-03 3168 0.799E-02 0.795E-02
DAV: 14 -0.777572021958E+03 0.91934E-04 -0.38383E-04 3276 0.570E-02 0.409E-02
DAV: 15 -0.777571922508E+03 0.99450E-04 -0.25932E-04 3240 0.752E-02 0.201E-02
DAV: 16 -0.777571916368E+03 0.61399E-05 -0.16754E-04 3348 0.377E-02 0.148E-02
DAV: 17 -0.777571916292E+03 0.76281E-07 -0.44302E-05 3024 0.165E-02
977 T= 630. E= -.76870119E+03 F= -.77757192E+03 E0= -.77760001E+03 EK= 0.88707E+01 SP= 0.00E+00 SK= 0.00E+00
978 T= 588. E= -.76804862E+03 F= -.77633134E+03 E0= -.77633134E+03 EK= 0.82827E+01 SP= 0.00E+00 SK= 0.00E+00
979 T= 573. E= -.76824295E+03 F= -.77631078E+03 E0= -.77631078E+03 EK= 0.80678E+01 SP= 0.00E+00 SK= 0.00E+00
980 T= 537. E= -.76803938E+03 F= -.77560416E+03 E0= -.77560416E+03 EK= 0.75648E+01 SP= 0.00E+00 SK= 0.00E+00
981 T= 547. E= -.76826933E+03 F= -.77597045E+03 E0= -.77597045E+03 EK= 0.77011E+01 SP= 0.00E+00 SK= 0.00E+00
982 T= 563. E= -.76825846E+03 F= -.77618876E+03 E0= -.77618876E+03 EK= 0.79303E+01 SP= 0.00E+00 SK= 0.00E+00
983 T= 547. E= -.76942148E+03 F= -.77713153E+03 E0= -.77713153E+03 EK= 0.77101E+01 SP= 0.00E+00 SK= 0.00E+00
984 T= 546. E= -.76974744E+03 F= -.77743414E+03 E0= -.77743414E+03 EK= 0.76867E+01 SP= 0.00E+00 SK= 0.00E+00
985 T= 568. E= -.76961739E+03 F= -.77761764E+03 E0= -.77761764E+03 EK= 0.80003E+01 SP= 0.00E+00 SK= 0.00E+00
986 T= 572. E= -.76950864E+03 F= -.77756375E+03 E0= -.77756375E+03 EK= 0.80551E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755315880796E+03 0.22256E+02 -0.71049E+03 2592 0.175E+02
DAV: 2 -0.782406514217E+03 -0.27091E+02 -0.27078E+02 3060 0.299E+01
DAV: 3 -0.782698617762E+03 -0.29210E+00 -0.29204E+00 3168 0.328E+00
DAV: 4 -0.782706267369E+03 -0.76496E-02 -0.76485E-02 3168 0.481E-01 0.147E+01
DAV: 5 -0.778374487988E+03 0.43318E+01 -0.52649E+00 3024 0.580E+00 0.774E+00
DAV: 6 -0.777442209960E+03 0.93228E+00 -0.63573E+00 3168 0.563E+00 0.263E+00
DAV: 7 -0.777425219639E+03 0.16990E-01 -0.10483E+00 3456 0.244E+00 0.229E+00
DAV: 8 -0.777408879723E+03 0.16340E-01 -0.17539E-01 3096 0.850E-01 0.141E+00
DAV: 9 -0.777409146937E+03 -0.26721E-03 -0.23839E-01 3744 0.773E-01 0.987E-01
DAV: 10 -0.777387196238E+03 0.21951E-01 -0.41878E-02 3420 0.536E-01 0.396E-01
DAV: 11 -0.777384868485E+03 0.23278E-02 -0.51736E-02 3780 0.442E-01 0.317E-01
DAV: 12 -0.777383455288E+03 0.14132E-02 -0.12917E-02 3132 0.216E-01 0.177E-01
DAV: 13 -0.777383213849E+03 0.24144E-03 -0.93361E-04 3132 0.692E-02 0.121E-01
DAV: 14 -0.777382771379E+03 0.44247E-03 -0.16367E-03 3456 0.118E-01 0.836E-02
DAV: 15 -0.777382543065E+03 0.22831E-03 -0.19997E-03 3384 0.113E-01 0.508E-02
DAV: 16 -0.777382536059E+03 0.70062E-05 -0.46993E-04 3168 0.409E-02 0.235E-02
DAV: 17 -0.777382530659E+03 0.53995E-05 -0.43498E-05 3096 0.156E-02
987 T= 519. E= -.77006313E+03 F= -.77738253E+03 E0= -.77739114E+03 EK= 0.73194E+01 SP= 0.00E+00 SK= 0.00E+00
988 T= 526. E= -.76929021E+03 F= -.77669709E+03 E0= -.77669709E+03 EK= 0.74069E+01 SP= 0.00E+00 SK= 0.00E+00
989 T= 556. E= -.76869660E+03 F= -.77652570E+03 E0= -.77652570E+03 EK= 0.78291E+01 SP= 0.00E+00 SK= 0.00E+00
990 T= 534. E= -.76859764E+03 F= -.77611996E+03 E0= -.77611996E+03 EK= 0.75223E+01 SP= 0.00E+00 SK= 0.00E+00
991 T= 541. E= -.76870460E+03 F= -.77633363E+03 E0= -.77633363E+03 EK= 0.76290E+01 SP= 0.00E+00 SK= 0.00E+00
992 T= 573. E= -.76853277E+03 F= -.77660025E+03 E0= -.77660025E+03 EK= 0.80675E+01 SP= 0.00E+00 SK= 0.00E+00
993 T= 569. E= -.76848293E+03 F= -.77650293E+03 E0= -.77650293E+03 EK= 0.80200E+01 SP= 0.00E+00 SK= 0.00E+00
994 T= 557. E= -.76884760E+03 F= -.77670091E+03 E0= -.77670091E+03 EK= 0.78533E+01 SP= 0.00E+00 SK= 0.00E+00
995 T= 539. E= -.76867512E+03 F= -.77627573E+03 E0= -.77627573E+03 EK= 0.76006E+01 SP= 0.00E+00 SK= 0.00E+00
996 T= 538. E= -.76833143E+03 F= -.77591692E+03 E0= -.77591692E+03 EK= 0.75855E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752654916074E+03 0.24728E+02 -0.72286E+03 2592 0.175E+02
DAV: 2 -0.781210521524E+03 -0.28556E+02 -0.28543E+02 3168 0.306E+01
DAV: 3 -0.781520640511E+03 -0.31012E+00 -0.31007E+00 3168 0.336E+00
DAV: 4 -0.781528655525E+03 -0.80150E-02 -0.80143E-02 3168 0.494E-01 0.150E+01
DAV: 5 -0.777240336374E+03 0.42883E+01 -0.53432E+00 3060 0.609E+00 0.782E+00
DAV: 6 -0.776292882228E+03 0.94745E+00 -0.56800E+00 3168 0.556E+00 0.240E+00
DAV: 7 -0.776324934035E+03 -0.32052E-01 -0.99708E-01 3168 0.232E+00 0.210E+00
DAV: 8 -0.776318231033E+03 0.67030E-02 -0.17571E-01 3168 0.794E-01 0.145E+00
DAV: 9 -0.776345056700E+03 -0.26826E-01 -0.70618E-01 3528 0.109E+00 0.124E+00
DAV: 10 -0.776323904391E+03 0.21152E-01 -0.47294E-02 3312 0.554E-01 0.953E-01
DAV: 11 -0.776302242324E+03 0.21662E-01 -0.17924E-02 3564 0.468E-01 0.844E-01
DAV: 12 -0.776294003368E+03 0.82390E-02 -0.10923E-02 3060 0.242E-01 0.690E-01
DAV: 13 -0.776286810756E+03 0.71926E-02 -0.25549E-02 3312 0.267E-01 0.262E-01
DAV: 14 -0.776286533445E+03 0.27731E-03 -0.61712E-03 3204 0.180E-01 0.242E-01
DAV: 15 -0.776285585858E+03 0.94759E-03 -0.95815E-03 3456 0.181E-01 0.148E-01
DAV: 16 -0.776285428598E+03 0.15726E-03 -0.40864E-03 3312 0.110E-01 0.145E-01
DAV: 17 -0.776285389273E+03 0.39325E-04 -0.24128E-03 3456 0.713E-02 0.124E-01
DAV: 18 -0.776284980295E+03 0.40898E-03 -0.12311E-03 3744 0.908E-02 0.415E-02
DAV: 19 -0.776284864355E+03 0.11594E-03 -0.56825E-04 3708 0.710E-02 0.360E-02
DAV: 20 -0.776284836088E+03 0.28267E-04 -0.32071E-04 3420 0.445E-02 0.305E-02
DAV: 21 -0.776284824480E+03 0.11607E-04 -0.73052E-05 2988 0.179E-02 0.181E-02
DAV: 22 -0.776284820979E+03 0.35005E-05 -0.47110E-05 2232 0.123E-02
997 T= 554. E= -.76848146E+03 F= -.77628482E+03 E0= -.77631205E+03 EK= 0.78034E+01 SP= 0.00E+00 SK= 0.00E+00
998 T= 542. E= -.76854528E+03 F= -.77618799E+03 E0= -.77618799E+03 EK= 0.76427E+01 SP= 0.00E+00 SK= 0.00E+00
999 T= 502. E= -.76894964E+03 F= -.77602754E+03 E0= -.77602754E+03 EK= 0.70779E+01 SP= 0.00E+00 SK= 0.00E+00
1000 T= 489. E= -.76919926E+03 F= -.77608354E+03 E0= -.77608354E+03 EK= 0.68843E+01 SP= 0.00E+00 SK= 0.00E+00
1001 T= 519. E= -.76905964E+03 F= -.77637803E+03 E0= -.77637803E+03 EK= 0.73184E+01 SP= 0.00E+00 SK= 0.00E+00
1002 T= 512. E= -.76923995E+03 F= -.77644771E+03 E0= -.77644771E+03 EK= 0.72078E+01 SP= 0.00E+00 SK= 0.00E+00
1003 T= 471. E= -.77006272E+03 F= -.77669947E+03 E0= -.77669947E+03 EK= 0.66367E+01 SP= 0.00E+00 SK= 0.00E+00
1004 T= 451. E= -.77023823E+03 F= -.77658713E+03 E0= -.77658713E+03 EK= 0.63489E+01 SP= 0.00E+00 SK= 0.00E+00
1005 T= 464. E= -.77028592E+03 F= -.77681974E+03 E0= -.77681974E+03 EK= 0.65338E+01 SP= 0.00E+00 SK= 0.00E+00
1006 T= 462. E= -.77012636E+03 F= -.77663753E+03 E0= -.77663753E+03 EK= 0.65112E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.761434138718E+03 0.14851E+02 -0.54611E+03 2592 0.153E+02
DAV: 2 -0.781617271644E+03 -0.20183E+02 -0.20179E+02 3132 0.259E+01
DAV: 3 -0.781806236010E+03 -0.18896E+00 -0.18894E+00 3168 0.263E+00
DAV: 4 -0.781810485110E+03 -0.42491E-02 -0.42487E-02 3168 0.370E-01 0.140E+01
DAV: 5 -0.778143119780E+03 0.36674E+01 -0.61479E+00 3168 0.588E+00 0.744E+00
DAV: 6 -0.777319742501E+03 0.82338E+00 -0.49364E+00 3168 0.554E+00 0.253E+00
DAV: 7 -0.777367018772E+03 -0.47276E-01 -0.99942E-01 3096 0.213E+00 0.205E+00
DAV: 8 -0.777354396221E+03 0.12623E-01 -0.12633E-01 2988 0.756E-01 0.115E+00
DAV: 9 -0.777349101648E+03 0.52946E-02 -0.30902E-02 3168 0.477E-01 0.468E-01
DAV: 10 -0.777345784050E+03 0.33176E-02 -0.90404E-03 3204 0.400E-01 0.162E-01
DAV: 11 -0.777345112894E+03 0.67116E-03 -0.71577E-03 3420 0.282E-01 0.122E-01
DAV: 12 -0.777345025255E+03 0.87639E-04 -0.20686E-03 3168 0.110E-01 0.111E-01
DAV: 13 -0.777344878641E+03 0.14661E-03 -0.22226E-04 3168 0.415E-02 0.779E-02
DAV: 14 -0.777344511714E+03 0.36693E-03 -0.51581E-04 3312 0.135E-01 0.257E-02
DAV: 15 -0.777344488953E+03 0.22762E-04 -0.32510E-04 3168 0.556E-02 0.206E-02
DAV: 16 -0.777344485938E+03 0.30146E-05 -0.11843E-04 3132 0.348E-02 0.106E-02
DAV: 17 -0.777344484184E+03 0.17541E-05 -0.15014E-05 2448 0.113E-02
1007 T= 511. E= -.77014970E+03 F= -.77734448E+03 E0= -.77735676E+03 EK= 0.71948E+01 SP= 0.00E+00 SK= 0.00E+00
1008 T= 530. E= -.76925304E+03 F= -.77672723E+03 E0= -.77672723E+03 EK= 0.74742E+01 SP= 0.00E+00 SK= 0.00E+00
1009 T= 525. E= -.76911721E+03 F= -.77651006E+03 E0= -.77651006E+03 EK= 0.73928E+01 SP= 0.00E+00 SK= 0.00E+00
1010 T= 516. E= -.76894400E+03 F= -.77621005E+03 E0= -.77621005E+03 EK= 0.72660E+01 SP= 0.00E+00 SK= 0.00E+00
1011 T= 536. E= -.76908478E+03 F= -.77663203E+03 E0= -.77663203E+03 EK= 0.75473E+01 SP= 0.00E+00 SK= 0.00E+00
1012 T= 521. E= -.76904237E+03 F= -.77638287E+03 E0= -.77638287E+03 EK= 0.73405E+01 SP= 0.00E+00 SK= 0.00E+00
1013 T= 552. E= -.76880581E+03 F= -.77658285E+03 E0= -.77658285E+03 EK= 0.77770E+01 SP= 0.00E+00 SK= 0.00E+00
1014 T= 572. E= -.76877654E+03 F= -.77683844E+03 E0= -.77683844E+03 EK= 0.80619E+01 SP= 0.00E+00 SK= 0.00E+00
1015 T= 558. E= -.76888283E+03 F= -.77675091E+03 E0= -.77675091E+03 EK= 0.78681E+01 SP= 0.00E+00 SK= 0.00E+00
1016 T= 552. E= -.76893155E+03 F= -.77670594E+03 E0= -.77670594E+03 EK= 0.77744E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758780079982E+03 0.18564E+02 -0.62160E+03 2592 0.164E+02
DAV: 2 -0.781340546038E+03 -0.22560E+02 -0.22550E+02 3168 0.276E+01
DAV: 3 -0.781576847051E+03 -0.23630E+00 -0.23626E+00 3168 0.293E+00
DAV: 4 -0.781583171327E+03 -0.63243E-02 -0.63236E-02 3168 0.436E-01 0.146E+01
DAV: 5 -0.777725951813E+03 0.38572E+01 -0.50346E+00 3204 0.576E+00 0.771E+00
DAV: 6 -0.776932474552E+03 0.79348E+00 -0.52386E+00 3168 0.545E+00 0.223E+00
DAV: 7 -0.776990533777E+03 -0.58059E-01 -0.10179E+00 3096 0.225E+00 0.190E+00
DAV: 8 -0.776988703790E+03 0.18300E-02 -0.21508E-01 3132 0.683E-01 0.146E+00
DAV: 9 -0.776986813938E+03 0.18899E-02 -0.26396E-01 3600 0.610E-01 0.934E-01
DAV: 10 -0.776973944266E+03 0.12870E-01 -0.31656E-02 3636 0.457E-01 0.434E-01
DAV: 11 -0.776970588172E+03 0.33561E-02 -0.16781E-02 3564 0.337E-01 0.193E-01
DAV: 12 -0.776969160643E+03 0.14275E-02 -0.76286E-03 3060 0.254E-01 0.154E-01
DAV: 13 -0.776968706231E+03 0.45441E-03 -0.19998E-03 3168 0.102E-01 0.933E-02
DAV: 14 -0.776968354804E+03 0.35143E-03 -0.89378E-04 3312 0.864E-02 0.774E-02
DAV: 15 -0.776968250960E+03 0.10384E-03 -0.77838E-04 3240 0.573E-02 0.521E-02
DAV: 16 -0.776968168498E+03 0.82462E-04 -0.31378E-04 3312 0.513E-02 0.296E-02
DAV: 17 -0.776968153002E+03 0.15496E-04 -0.21180E-04 3204 0.311E-02 0.268E-02
DAV: 18 -0.776968110591E+03 0.42411E-04 -0.95801E-05 3096 0.339E-02 0.144E-02
DAV: 19 -0.776968090657E+03 0.19934E-04 -0.61519E-05 3312 0.250E-02 0.123E-02
DAV: 20 -0.776968078447E+03 0.12210E-04 -0.19302E-05 2628 0.170E-02 0.101E-02
DAV: 21 -0.776968059324E+03 0.19123E-04 -0.13026E-05 2736 0.237E-02 0.809E-03
DAV: 22 -0.776968036813E+03 0.22511E-04 -0.71960E-05 3600 0.427E-02 0.762E-03
DAV: 23 -0.776968040693E+03 -0.38800E-05 -0.61434E-05 2880 0.144E-02
1017 T= 566. E= -.76899565E+03 F= -.77696804E+03 E0= -.77699944E+03 EK= 0.79724E+01 SP= 0.00E+00 SK= 0.00E+00
1018 T= 532. E= -.76884823E+03 F= -.77634271E+03 E0= -.77634271E+03 EK= 0.74945E+01 SP= 0.00E+00 SK= 0.00E+00
1019 T= 524. E= -.76886371E+03 F= -.77624962E+03 E0= -.77624962E+03 EK= 0.73859E+01 SP= 0.00E+00 SK= 0.00E+00
1020 T= 549. E= -.76866574E+03 F= -.77639918E+03 E0= -.77639918E+03 EK= 0.77334E+01 SP= 0.00E+00 SK= 0.00E+00
1021 T= 586. E= -.76867749E+03 F= -.77692713E+03 E0= -.77692713E+03 EK= 0.82496E+01 SP= 0.00E+00 SK= 0.00E+00
1022 T= 551. E= -.76902040E+03 F= -.77678927E+03 E0= -.77678927E+03 EK= 0.77689E+01 SP= 0.00E+00 SK= 0.00E+00
1023 T= 537. E= -.76932782E+03 F= -.77689771E+03 E0= -.77689771E+03 EK= 0.75699E+01 SP= 0.00E+00 SK= 0.00E+00
1024 T= 575. E= -.76900245E+03 F= -.77709951E+03 E0= -.77709951E+03 EK= 0.80971E+01 SP= 0.00E+00 SK= 0.00E+00
1025 T= 590. E= -.76903521E+03 F= -.77734726E+03 E0= -.77734726E+03 EK= 0.83120E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757302263072E+03 0.19666E+02 -0.60776E+03 2592 0.160E+02
DAV: 2 -0.780667593049E+03 -0.23365E+02 -0.23352E+02 3132 0.276E+01
DAV: 3 -0.780914969539E+03 -0.24738E+00 -0.24734E+00 3204 0.298E+00
DAV: 4 -0.780920764898E+03 -0.57954E-02 -0.57947E-02 3168 0.420E-01 0.141E+01
DAV: 5 -0.777366247437E+03 0.35545E+01 -0.42958E+00 3096 0.550E+00 0.747E+00
DAV: 6 -0.776608774007E+03 0.75747E+00 -0.49047E+00 3168 0.580E+00 0.204E+00
DAV: 7 -0.776672988003E+03 -0.64214E-01 -0.10973E+00 3168 0.238E+00 0.190E+00
DAV: 8 -0.776664208459E+03 0.87795E-02 -0.72004E-02 3168 0.585E-01 0.119E+00
DAV: 9 -0.776655071445E+03 0.91370E-02 -0.35407E-02 3168 0.433E-01 0.532E-01
DAV: 10 -0.776652107094E+03 0.29644E-02 -0.89514E-03 3168 0.396E-01 0.247E-01
DAV: 11 -0.776651474779E+03 0.63232E-03 -0.11488E-02 3168 0.317E-01 0.140E-01
DAV: 12 -0.776651247190E+03 0.22759E-03 -0.28323E-03 3168 0.148E-01 0.784E-02
DAV: 13 -0.776651098775E+03 0.14841E-03 -0.45637E-04 3168 0.674E-02 0.487E-02
DAV: 14 -0.776650913157E+03 0.18562E-03 -0.19434E-04 3564 0.968E-02 0.233E-02
DAV: 15 -0.776650890809E+03 0.22349E-04 -0.23181E-04 3168 0.561E-02 0.166E-02
DAV: 16 -0.776650901270E+03 -0.10462E-04 -0.12667E-04 3024 0.242E-02 0.262E-02
DAV: 17 -0.776650897504E+03 0.37667E-05 -0.59688E-06 1980 0.642E-03
1026 T= 557. E= -.76880546E+03 F= -.77665090E+03 E0= -.77665477E+03 EK= 0.78454E+01 SP= 0.00E+00 SK= 0.00E+00
1027 T= 532. E= -.76878762E+03 F= -.77627844E+03 E0= -.77627844E+03 EK= 0.74908E+01 SP= 0.00E+00 SK= 0.00E+00
1028 T= 497. E= -.76944679E+03 F= -.77644532E+03 E0= -.77644532E+03 EK= 0.69985E+01 SP= 0.00E+00 SK= 0.00E+00
1029 T= 529. E= -.76932418E+03 F= -.77678078E+03 E0= -.77678078E+03 EK= 0.74566E+01 SP= 0.00E+00 SK= 0.00E+00
1030 T= 592. E= -.76893130E+03 F= -.77726957E+03 E0= -.77726957E+03 EK= 0.83383E+01 SP= 0.00E+00 SK= 0.00E+00
1031 T= 600. E= -.76909819E+03 F= -.77754888E+03 E0= -.77754888E+03 EK= 0.84507E+01 SP= 0.00E+00 SK= 0.00E+00
1032 T= 612. E= -.76933653E+03 F= -.77796053E+03 E0= -.77796053E+03 EK= 0.86240E+01 SP= 0.00E+00 SK= 0.00E+00
1033 T= 576. E= -.76996719E+03 F= -.77808389E+03 E0= -.77808389E+03 EK= 0.81167E+01 SP= 0.00E+00 SK= 0.00E+00
1034 T= 583. E= -.76955518E+03 F= -.77776526E+03 E0= -.77776526E+03 EK= 0.82101E+01 SP= 0.00E+00 SK= 0.00E+00
1035 T= 616. E= -.76963086E+03 F= -.77830883E+03 E0= -.77830883E+03 EK= 0.86780E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756992974608E+03 0.19658E+02 -0.70368E+03 2592 0.173E+02
DAV: 2 -0.783368210822E+03 -0.26375E+02 -0.26363E+02 3168 0.297E+01
DAV: 3 -0.783647379864E+03 -0.27917E+00 -0.27913E+00 3168 0.316E+00
DAV: 4 -0.783654638122E+03 -0.72583E-02 -0.72575E-02 3168 0.472E-01 0.147E+01
DAV: 5 -0.779455901683E+03 0.41987E+01 -0.52134E+00 3096 0.632E+00 0.768E+00
DAV: 6 -0.778478390836E+03 0.97751E+00 -0.56880E+00 3168 0.606E+00 0.233E+00
DAV: 7 -0.778524634568E+03 -0.46244E-01 -0.11901E+00 3168 0.262E+00 0.200E+00
DAV: 8 -0.778518009316E+03 0.66253E-02 -0.11453E-01 3168 0.706E-01 0.118E+00
DAV: 9 -0.778508818965E+03 0.91904E-02 -0.27962E-02 3168 0.439E-01 0.577E-01
DAV: 10 -0.778504975110E+03 0.38439E-02 -0.27795E-02 3492 0.507E-01 0.382E-01
DAV: 11 -0.778503861125E+03 0.11140E-02 -0.20809E-02 3168 0.245E-01 0.163E-01
DAV: 12 -0.778503502435E+03 0.35869E-03 -0.19810E-03 3168 0.141E-01 0.909E-02
DAV: 13 -0.778503156487E+03 0.34595E-03 -0.95087E-04 4068 0.135E-01 0.638E-02
DAV: 14 -0.778502990333E+03 0.16615E-03 -0.41776E-04 3348 0.110E-01 0.447E-02
DAV: 15 -0.778502953463E+03 0.36870E-04 -0.42946E-04 3168 0.634E-02 0.235E-02
DAV: 16 -0.778502956727E+03 -0.32646E-05 -0.84940E-05 3168 0.197E-02
1036 T= 583. E= -.77029116E+03 F= -.77850296E+03 E0= -.77851313E+03 EK= 0.82118E+01 SP= 0.00E+00 SK= 0.00E+00
1037 T= 582. E= -.76982094E+03 F= -.77802189E+03 E0= -.77802189E+03 EK= 0.82010E+01 SP= 0.00E+00 SK= 0.00E+00
1038 T= 523. E= -.77008531E+03 F= -.77745417E+03 E0= -.77745417E+03 EK= 0.73689E+01 SP= 0.00E+00 SK= 0.00E+00
1039 T= 505. E= -.76993056E+03 F= -.77705054E+03 E0= -.77705054E+03 EK= 0.71200E+01 SP= 0.00E+00 SK= 0.00E+00
1040 T= 519. E= -.76950890E+03 F= -.77681864E+03 E0= -.77681864E+03 EK= 0.73097E+01 SP= 0.00E+00 SK= 0.00E+00
1041 T= 494. E= -.76952308E+03 F= -.77648970E+03 E0= -.77648970E+03 EK= 0.69666E+01 SP= 0.00E+00 SK= 0.00E+00
1042 T= 516. E= -.76937992E+03 F= -.77665102E+03 E0= -.77665102E+03 EK= 0.72711E+01 SP= 0.00E+00 SK= 0.00E+00
1043 T= 525. E= -.76916680E+03 F= -.77655729E+03 E0= -.77655729E+03 EK= 0.73905E+01 SP= 0.00E+00 SK= 0.00E+00
1044 T= 550. E= -.76914745E+03 F= -.77689831E+03 E0= -.77689831E+03 EK= 0.77509E+01 SP= 0.00E+00 SK= 0.00E+00
1045 T= 544. E= -.76905483E+03 F= -.77671726E+03 E0= -.77671726E+03 EK= 0.76624E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758281549850E+03 0.20221E+02 -0.60654E+03 2592 0.161E+02
DAV: 2 -0.780753584469E+03 -0.22472E+02 -0.22460E+02 3168 0.273E+01
DAV: 3 -0.780995870567E+03 -0.24229E+00 -0.24225E+00 3168 0.297E+00
DAV: 4 -0.781002362762E+03 -0.64922E-02 -0.64915E-02 3168 0.442E-01 0.142E+01
DAV: 5 -0.777166423788E+03 0.38359E+01 -0.48749E+00 3096 0.569E+00 0.736E+00
DAV: 6 -0.776350061894E+03 0.81636E+00 -0.50472E+00 3168 0.516E+00 0.218E+00
DAV: 7 -0.776396573033E+03 -0.46511E-01 -0.95175E-01 2952 0.219E+00 0.191E+00
DAV: 8 -0.776394127205E+03 0.24458E-02 -0.74485E-02 3096 0.664E-01 0.108E+00
DAV: 9 -0.776401414467E+03 -0.72873E-02 -0.15998E-01 3312 0.603E-01 0.974E-01
DAV: 10 -0.776389623245E+03 0.11791E-01 -0.63731E-02 3636 0.382E-01 0.317E-01
DAV: 11 -0.776389179495E+03 0.44375E-03 -0.11911E-02 3096 0.275E-01 0.143E-01
DAV: 12 -0.776389316872E+03 -0.13738E-03 -0.41026E-03 3204 0.137E-01 0.107E-01
DAV: 13 -0.776389274151E+03 0.42721E-04 -0.53399E-04 3132 0.460E-02 0.582E-02
DAV: 14 -0.776389249124E+03 0.25027E-04 -0.17896E-04 3168 0.331E-02 0.309E-02
DAV: 15 -0.776389240450E+03 0.86738E-05 -0.90459E-05 3312 0.396E-02
1046 T= 515. E= -.76913340E+03 F= -.77638924E+03 E0= -.77640765E+03 EK= 0.72558E+01 SP= 0.00E+00 SK= 0.00E+00
1047 T= 533. E= -.76903909E+03 F= -.77654865E+03 E0= -.77654865E+03 EK= 0.75096E+01 SP= 0.00E+00 SK= 0.00E+00
1048 T= 533. E= -.76891410E+03 F= -.77643070E+03 E0= -.77643070E+03 EK= 0.75166E+01 SP= 0.00E+00 SK= 0.00E+00
1049 T= 542. E= -.76930047E+03 F= -.77693914E+03 E0= -.77693914E+03 EK= 0.76387E+01 SP= 0.00E+00 SK= 0.00E+00
1050 T= 529. E= -.76937754E+03 F= -.77683488E+03 E0= -.77683488E+03 EK= 0.74573E+01 SP= 0.00E+00 SK= 0.00E+00
1051 T= 534. E= -.76969710E+03 F= -.77721692E+03 E0= -.77721692E+03 EK= 0.75198E+01 SP= 0.00E+00 SK= 0.00E+00
1052 T= 502. E= -.76966145E+03 F= -.77673576E+03 E0= -.77673576E+03 EK= 0.70743E+01 SP= 0.00E+00 SK= 0.00E+00
1053 T= 524. E= -.76949506E+03 F= -.77687701E+03 E0= -.77687701E+03 EK= 0.73820E+01 SP= 0.00E+00 SK= 0.00E+00
1054 T= 531. E= -.76897345E+03 F= -.77646019E+03 E0= -.77646019E+03 EK= 0.74867E+01 SP= 0.00E+00 SK= 0.00E+00
1055 T= 552. E= -.76897892E+03 F= -.77675783E+03 E0= -.77675783E+03 EK= 0.77789E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753259020534E+03 0.23130E+02 -0.70256E+03 2592 0.172E+02
DAV: 2 -0.782514820993E+03 -0.29256E+02 -0.29238E+02 3348 0.309E+01
DAV: 3 -0.782787490501E+03 -0.27267E+00 -0.27263E+00 3168 0.312E+00
DAV: 4 -0.782793773702E+03 -0.62832E-02 -0.62825E-02 3204 0.432E-01 0.150E+01
DAV: 5 -0.778227287180E+03 0.45665E+01 -0.66139E+00 3096 0.658E+00 0.766E+00
DAV: 6 -0.777261815176E+03 0.96547E+00 -0.55482E+00 3168 0.552E+00 0.259E+00
DAV: 7 -0.777293284677E+03 -0.31470E-01 -0.11256E+00 3168 0.264E+00 0.202E+00
DAV: 8 -0.777294493163E+03 -0.12085E-02 -0.25295E-01 3024 0.870E-01 0.155E+00
DAV: 9 -0.777288406547E+03 0.60866E-02 -0.41961E-01 3780 0.590E-01 0.901E-01
DAV: 10 -0.777281893151E+03 0.65134E-02 -0.27103E-02 3168 0.420E-01 0.495E-01
DAV: 11 -0.777277088490E+03 0.48047E-02 -0.10731E-02 3240 0.324E-01 0.402E-01
DAV: 12 -0.777273285119E+03 0.38034E-02 -0.83033E-03 3024 0.230E-01 0.230E-01
DAV: 13 -0.777272681638E+03 0.60348E-03 -0.32517E-03 3132 0.108E-01 0.104E-01
DAV: 14 -0.777272383741E+03 0.29790E-03 -0.54376E-04 3420 0.989E-02 0.614E-02
DAV: 15 -0.777272186372E+03 0.19737E-03 -0.68654E-04 3312 0.109E-01 0.556E-02
DAV: 16 -0.777272146885E+03 0.39487E-04 -0.47497E-04 3168 0.580E-02 0.328E-02
DAV: 17 -0.777272135219E+03 0.11666E-04 -0.94512E-05 3168 0.260E-02 0.242E-02
DAV: 18 -0.777272134534E+03 0.68425E-06 -0.11877E-04 2376 0.200E-02 0.328E-02
DAV: 19 -0.777272119396E+03 0.15138E-04 -0.13080E-04 2772 0.199E-02 0.116E-02
DAV: 20 -0.777272120733E+03 -0.13376E-05 -0.13398E-05 1728 0.649E-03
1056 T= 580. E= -.76909420E+03 F= -.77727212E+03 E0= -.77729326E+03 EK= 0.81779E+01 SP= 0.00E+00 SK= 0.00E+00
1057 T= 557. E= -.76908378E+03 F= -.77693645E+03 E0= -.77693645E+03 EK= 0.78527E+01 SP= 0.00E+00 SK= 0.00E+00
1058 T= 554. E= -.76934064E+03 F= -.77714342E+03 E0= -.77714342E+03 EK= 0.78028E+01 SP= 0.00E+00 SK= 0.00E+00
1059 T= 555. E= -.76933657E+03 F= -.77715635E+03 E0= -.77715635E+03 EK= 0.78198E+01 SP= 0.00E+00 SK= 0.00E+00
1060 T= 531. E= -.76910771E+03 F= -.77659606E+03 E0= -.77659606E+03 EK= 0.74883E+01 SP= 0.00E+00 SK= 0.00E+00
1061 T= 536. E= -.76895065E+03 F= -.77649909E+03 E0= -.77649909E+03 EK= 0.75484E+01 SP= 0.00E+00 SK= 0.00E+00
1062 T= 545. E= -.76856229E+03 F= -.77623781E+03 E0= -.77623781E+03 EK= 0.76755E+01 SP= 0.00E+00 SK= 0.00E+00
1063 T= 551. E= -.76857693E+03 F= -.77633667E+03 E0= -.77633667E+03 EK= 0.77597E+01 SP= 0.00E+00 SK= 0.00E+00
1064 T= 498. E= -.76833369E+03 F= -.77534791E+03 E0= -.77534791E+03 EK= 0.70142E+01 SP= 0.00E+00 SK= 0.00E+00
1065 T= 522. E= -.76836351E+03 F= -.77571248E+03 E0= -.77571248E+03 EK= 0.73490E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756592330806E+03 0.20680E+02 -0.65120E+03 2592 0.167E+02
DAV: 2 -0.780228149977E+03 -0.23636E+02 -0.23624E+02 3168 0.281E+01
DAV: 3 -0.780482661382E+03 -0.25451E+00 -0.25447E+00 3168 0.302E+00
DAV: 4 -0.780489678125E+03 -0.70167E-02 -0.70159E-02 3168 0.456E-01 0.154E+01
DAV: 5 -0.776480451498E+03 0.40092E+01 -0.50748E+00 3024 0.576E+00 0.814E+00
DAV: 6 -0.775565858255E+03 0.91459E+00 -0.49627E+00 3168 0.538E+00 0.240E+00
DAV: 7 -0.775608666683E+03 -0.42808E-01 -0.10158E+00 3168 0.250E+00 0.185E+00
DAV: 8 -0.775602893262E+03 0.57734E-02 -0.10085E-01 3168 0.718E-01 0.918E-01
DAV: 9 -0.775595204809E+03 0.76885E-02 -0.26342E-02 3168 0.408E-01 0.386E-01
DAV: 10 -0.775593008193E+03 0.21966E-02 -0.70838E-03 3312 0.372E-01 0.161E-01
DAV: 11 -0.775593053804E+03 -0.45611E-04 -0.83930E-03 3168 0.239E-01 0.136E-01
DAV: 12 -0.775592899463E+03 0.15434E-03 -0.87835E-04 3168 0.690E-02 0.985E-02
DAV: 13 -0.775592650933E+03 0.24853E-03 -0.27756E-04 3168 0.691E-02 0.416E-02
DAV: 14 -0.775592503950E+03 0.14698E-03 -0.64844E-04 3168 0.112E-01 0.608E-02
DAV: 15 -0.775592498742E+03 0.52076E-05 -0.37404E-04 3132 0.446E-02 0.251E-02
DAV: 16 -0.775592495377E+03 0.33644E-05 -0.55042E-05 3168 0.167E-02
1066 T= 518. E= -.76829120E+03 F= -.77559250E+03 E0= -.77559639E+03 EK= 0.73013E+01 SP= 0.00E+00 SK= 0.00E+00
1067 T= 540. E= -.76789781E+03 F= -.77550955E+03 E0= -.77550955E+03 EK= 0.76117E+01 SP= 0.00E+00 SK= 0.00E+00
1068 T= 560. E= -.76784517E+03 F= -.77573593E+03 E0= -.77573593E+03 EK= 0.78908E+01 SP= 0.00E+00 SK= 0.00E+00
1069 T= 562. E= -.76808746E+03 F= -.77600444E+03 E0= -.77600444E+03 EK= 0.79170E+01 SP= 0.00E+00 SK= 0.00E+00
1070 T= 565. E= -.76779232E+03 F= -.77575035E+03 E0= -.77575035E+03 EK= 0.79580E+01 SP= 0.00E+00 SK= 0.00E+00
1071 T= 579. E= -.76757715E+03 F= -.77573169E+03 E0= -.77573169E+03 EK= 0.81545E+01 SP= 0.00E+00 SK= 0.00E+00
1072 T= 565. E= -.76731083E+03 F= -.77526683E+03 E0= -.77526683E+03 EK= 0.79560E+01 SP= 0.00E+00 SK= 0.00E+00
1073 T= 580. E= -.76719499E+03 F= -.77536499E+03 E0= -.77536499E+03 EK= 0.81700E+01 SP= 0.00E+00 SK= 0.00E+00
1074 T= 533. E= -.76760803E+03 F= -.77511933E+03 E0= -.77511933E+03 EK= 0.75113E+01 SP= 0.00E+00 SK= 0.00E+00
1075 T= 540. E= -.76792458E+03 F= -.77553275E+03 E0= -.77553275E+03 EK= 0.76082E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752014332016E+03 0.23578E+02 -0.72727E+03 2592 0.177E+02
DAV: 2 -0.780806577870E+03 -0.28792E+02 -0.28779E+02 3132 0.310E+01
DAV: 3 -0.781115301774E+03 -0.30872E+00 -0.30868E+00 3168 0.334E+00
DAV: 4 -0.781123317887E+03 -0.80161E-02 -0.80152E-02 3168 0.494E-01 0.164E+01
DAV: 5 -0.776333570299E+03 0.47897E+01 -0.64669E+00 3024 0.692E+00 0.850E+00
DAV: 6 -0.775334139446E+03 0.99943E+00 -0.59530E+00 3168 0.579E+00 0.266E+00
DAV: 7 -0.775398815103E+03 -0.64676E-01 -0.12455E+00 3168 0.257E+00 0.219E+00
DAV: 8 -0.775388507961E+03 0.10307E-01 -0.26169E-01 3168 0.890E-01 0.149E+00
DAV: 9 -0.775387405726E+03 0.11022E-02 -0.19730E-01 3132 0.655E-01 0.889E-01
DAV: 10 -0.775379985207E+03 0.74205E-02 -0.66079E-02 3204 0.437E-01 0.379E-01
DAV: 11 -0.775378899026E+03 0.10862E-02 -0.24217E-02 3204 0.309E-01 0.188E-01
DAV: 12 -0.775378925059E+03 -0.26033E-04 -0.38453E-03 3060 0.135E-01 0.955E-02
DAV: 13 -0.775378829144E+03 0.95915E-04 -0.30879E-04 3168 0.458E-02 0.610E-02
DAV: 14 -0.775378616682E+03 0.21246E-03 -0.44729E-04 3420 0.948E-02 0.370E-02
DAV: 15 -0.775378511886E+03 0.10480E-03 -0.37511E-04 3456 0.707E-02 0.308E-02
DAV: 16 -0.775378441726E+03 0.70161E-04 -0.24496E-04 3204 0.558E-02 0.208E-02
DAV: 17 -0.775378380035E+03 0.61690E-04 -0.67429E-05 3240 0.393E-02 0.172E-02
DAV: 18 -0.775378232337E+03 0.14770E-03 -0.29275E-04 4176 0.954E-02 0.170E-02
DAV: 19 -0.775378158768E+03 0.73569E-04 -0.49051E-04 3636 0.858E-02 0.171E-02
DAV: 20 -0.775378153762E+03 0.50064E-05 -0.25273E-04 3168 0.462E-02 0.180E-02
DAV: 21 -0.775378145153E+03 0.86086E-05 -0.29095E-05 2700 0.210E-02
1076 T= 547. E= -.76767323E+03 F= -.77537815E+03 E0= -.77540264E+03 EK= 0.77049E+01 SP= 0.00E+00 SK= 0.00E+00
1077 T= 588. E= -.76723709E+03 F= -.77551643E+03 E0= -.77551643E+03 EK= 0.82793E+01 SP= 0.00E+00 SK= 0.00E+00
1078 T= 615. E= -.76721157E+03 F= -.77587278E+03 E0= -.77587278E+03 EK= 0.86612E+01 SP= 0.00E+00 SK= 0.00E+00
1079 T= 587. E= -.76706529E+03 F= -.77534257E+03 E0= -.77534257E+03 EK= 0.82773E+01 SP= 0.00E+00 SK= 0.00E+00
1080 T= 577. E= -.76773178E+03 F= -.77586456E+03 E0= -.77586456E+03 EK= 0.81328E+01 SP= 0.00E+00 SK= 0.00E+00
1081 T= 549. E= -.76768453E+03 F= -.77542514E+03 E0= -.77542514E+03 EK= 0.77406E+01 SP= 0.00E+00 SK= 0.00E+00
1082 T= 553. E= -.76741480E+03 F= -.77520819E+03 E0= -.77520819E+03 EK= 0.77934E+01 SP= 0.00E+00 SK= 0.00E+00
1083 T= 560. E= -.76721790E+03 F= -.77510696E+03 E0= -.77510696E+03 EK= 0.78891E+01 SP= 0.00E+00 SK= 0.00E+00
1084 T= 554. E= -.76743544E+03 F= -.77524271E+03 E0= -.77524271E+03 EK= 0.78073E+01 SP= 0.00E+00 SK= 0.00E+00
1085 T= 558. E= -.76747306E+03 F= -.77533199E+03 E0= -.77533199E+03 EK= 0.78589E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754395612532E+03 0.20983E+02 -0.67709E+03 2592 0.170E+02
DAV: 2 -0.781240665246E+03 -0.26845E+02 -0.26830E+02 3168 0.297E+01
DAV: 3 -0.781542093145E+03 -0.30143E+00 -0.30138E+00 3132 0.330E+00
DAV: 4 -0.781550291886E+03 -0.81987E-02 -0.81978E-02 3168 0.487E-01 0.157E+01
DAV: 5 -0.776875006755E+03 0.46753E+01 -0.58038E+00 3096 0.666E+00 0.811E+00
DAV: 6 -0.775896010658E+03 0.97900E+00 -0.62406E+00 3132 0.607E+00 0.240E+00
DAV: 7 -0.775962213135E+03 -0.66202E-01 -0.11789E+00 3132 0.248E+00 0.218E+00
DAV: 8 -0.775958906470E+03 0.33067E-02 -0.94263E-02 3168 0.675E-01 0.127E+00
DAV: 9 -0.775954385137E+03 0.45213E-02 -0.37804E-02 3168 0.494E-01 0.566E-01
DAV: 10 -0.775952700256E+03 0.16849E-02 -0.15392E-02 3348 0.362E-01 0.229E-01
DAV: 11 -0.775952561453E+03 0.13880E-03 -0.93455E-03 3168 0.202E-01 0.133E-01
DAV: 12 -0.775952374857E+03 0.18660E-03 -0.11856E-03 3168 0.783E-02 0.866E-02
DAV: 13 -0.775952075133E+03 0.29972E-03 -0.36845E-04 4104 0.923E-02 0.640E-02
DAV: 14 -0.775951808496E+03 0.26664E-03 -0.26715E-04 3744 0.717E-02 0.626E-02
DAV: 15 -0.775951813468E+03 -0.49724E-05 -0.13927E-04 2880 0.217E-02 0.643E-02
DAV: 16 -0.775951807290E+03 0.61781E-05 -0.87125E-07 1800 0.198E-03
1086 T= 565. E= -.76798995E+03 F= -.77595181E+03 E0= -.77597576E+03 EK= 0.79619E+01 SP= 0.00E+00 SK= 0.00E+00
1087 T= 533. E= -.76773810E+03 F= -.77524735E+03 E0= -.77524735E+03 EK= 0.75092E+01 SP= 0.00E+00 SK= 0.00E+00
1088 T= 576. E= -.76820334E+03 F= -.77631383E+03 E0= -.77631383E+03 EK= 0.81105E+01 SP= 0.00E+00 SK= 0.00E+00
1089 T= 547. E= -.76741525E+03 F= -.77511792E+03 E0= -.77511792E+03 EK= 0.77027E+01 SP= 0.00E+00 SK= 0.00E+00
1090 T= 565. E= -.76738403E+03 F= -.77534129E+03 E0= -.77534129E+03 EK= 0.79573E+01 SP= 0.00E+00 SK= 0.00E+00
1091 T= 504. E= -.76751308E+03 F= -.77462019E+03 E0= -.77462019E+03 EK= 0.71071E+01 SP= 0.00E+00 SK= 0.00E+00
1092 T= 529. E= -.76764441E+03 F= -.77509419E+03 E0= -.77509419E+03 EK= 0.74498E+01 SP= 0.00E+00 SK= 0.00E+00
1093 T= 547. E= -.76717978E+03 F= -.77488997E+03 E0= -.77488997E+03 EK= 0.77102E+01 SP= 0.00E+00 SK= 0.00E+00
1094 T= 507. E= -.76654471E+03 F= -.77368590E+03 E0= -.77368590E+03 EK= 0.71412E+01 SP= 0.00E+00 SK= 0.00E+00
1095 T= 566. E= -.76675852E+03 F= -.77473130E+03 E0= -.77473130E+03 EK= 0.79728E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754865474353E+03 0.21086E+02 -0.61889E+03 2592 0.163E+02
DAV: 2 -0.779116598591E+03 -0.24251E+02 -0.24239E+02 3168 0.283E+01
DAV: 3 -0.779380360279E+03 -0.26376E+00 -0.26372E+00 3168 0.308E+00
DAV: 4 -0.779387406988E+03 -0.70467E-02 -0.70459E-02 3168 0.456E-01 0.152E+01
DAV: 5 -0.775196249978E+03 0.41912E+01 -0.52469E+00 3024 0.593E+00 0.803E+00
DAV: 6 -0.774216385481E+03 0.97986E+00 -0.55652E+00 3168 0.557E+00 0.225E+00
DAV: 7 -0.774277026100E+03 -0.60641E-01 -0.13447E+00 2916 0.227E+00 0.207E+00
DAV: 8 -0.774268113015E+03 0.89131E-02 -0.10589E-01 3168 0.706E-01 0.138E+00
DAV: 9 -0.774272468923E+03 -0.43559E-02 -0.26442E-01 3060 0.753E-01 0.117E+00
DAV: 10 -0.774258522884E+03 0.13946E-01 -0.28081E-02 3204 0.389E-01 0.611E-01
DAV: 11 -0.774254285959E+03 0.42369E-02 -0.19680E-02 3168 0.387E-01 0.176E-01
DAV: 12 -0.774254594633E+03 -0.30867E-03 -0.76908E-03 3168 0.213E-01 0.109E-01
DAV: 13 -0.774254574105E+03 0.20529E-04 -0.92737E-04 3060 0.712E-02 0.920E-02
DAV: 14 -0.774254488235E+03 0.85869E-04 -0.21247E-03 3744 0.687E-02 0.973E-02
DAV: 15 -0.774254388526E+03 0.99709E-04 -0.24449E-03 4140 0.737E-02 0.787E-02
DAV: 16 -0.774254303421E+03 0.85104E-04 -0.43663E-04 3276 0.467E-02 0.224E-02
DAV: 17 -0.774254306053E+03 -0.26316E-05 -0.12191E-04 3132 0.272E-02 0.129E-02
DAV: 18 -0.774254303385E+03 0.26681E-05 -0.13205E-05 2088 0.117E-02
1096 T= 556. E= -.76642009E+03 F= -.77425430E+03 E0= -.77426572E+03 EK= 0.78342E+01 SP= 0.00E+00 SK= 0.00E+00
1097 T= 597. E= -.76559911E+03 F= -.77400706E+03 E0= -.77400706E+03 EK= 0.84079E+01 SP= 0.00E+00 SK= 0.00E+00
1098 T= 628. E= -.76593078E+03 F= -.77477401E+03 E0= -.77477401E+03 EK= 0.88432E+01 SP= 0.00E+00 SK= 0.00E+00
1099 T= 650. E= -.76538425E+03 F= -.77454429E+03 E0= -.77454429E+03 EK= 0.91600E+01 SP= 0.00E+00 SK= 0.00E+00
1100 T= 709. E= -.76556372E+03 F= -.77555921E+03 E0= -.77555921E+03 EK= 0.99955E+01 SP= 0.00E+00 SK= 0.00E+00
1101 T= 663. E= -.76575867E+03 F= -.77509629E+03 E0= -.77509629E+03 EK= 0.93376E+01 SP= 0.00E+00 SK= 0.00E+00
1102 T= 647. E= -.76592250E+03 F= -.77503907E+03 E0= -.77503907E+03 EK= 0.91166E+01 SP= 0.00E+00 SK= 0.00E+00
1103 T= 647. E= -.76633460E+03 F= -.77544622E+03 E0= -.77544622E+03 EK= 0.91116E+01 SP= 0.00E+00 SK= 0.00E+00
1104 T= 595. E= -.76550583E+03 F= -.77388398E+03 E0= -.77388398E+03 EK= 0.83781E+01 SP= 0.00E+00 SK= 0.00E+00
1105 T= 628. E= -.76528308E+03 F= -.77413550E+03 E0= -.77413550E+03 EK= 0.88524E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748726450890E+03 0.25528E+02 -0.78251E+03 2592 0.183E+02
DAV: 2 -0.780570092814E+03 -0.31844E+02 -0.31826E+02 3024 0.326E+01
DAV: 3 -0.780916060736E+03 -0.34597E+00 -0.34589E+00 3132 0.357E+00
DAV: 4 -0.780925089478E+03 -0.90287E-02 -0.90275E-02 3132 0.524E-01 0.166E+01
DAV: 5 -0.775312426911E+03 0.56127E+01 -0.65600E+00 3024 0.692E+00 0.871E+00
DAV: 6 -0.773923998803E+03 0.13884E+01 -0.73863E+00 3132 0.697E+00 0.242E+00
DAV: 7 -0.774021344646E+03 -0.97346E-01 -0.18048E+00 3168 0.303E+00 0.232E+00
DAV: 8 -0.774001288590E+03 0.20056E-01 -0.23652E-01 3312 0.932E-01 0.160E+00
DAV: 9 -0.773990385637E+03 0.10903E-01 -0.11579E-01 3276 0.542E-01 0.100E+00
DAV: 10 -0.773978075422E+03 0.12310E-01 -0.48878E-02 3312 0.536E-01 0.327E-01
DAV: 11 -0.773976326201E+03 0.17492E-02 -0.18357E-02 3528 0.402E-01 0.311E-01
DAV: 12 -0.773975686200E+03 0.64000E-03 -0.12569E-02 3348 0.226E-01 0.173E-01
DAV: 13 -0.773975376019E+03 0.31018E-03 -0.10771E-03 3312 0.882E-02 0.101E-01
DAV: 14 -0.773974678857E+03 0.69716E-03 -0.61553E-04 3492 0.172E-01 0.489E-02
DAV: 15 -0.773974431096E+03 0.24776E-03 -0.73862E-04 3420 0.133E-01 0.330E-02
DAV: 16 -0.773974413888E+03 0.17209E-04 -0.62255E-04 3168 0.774E-02 0.232E-02
DAV: 17 -0.773974404859E+03 0.90289E-05 -0.86268E-05 3168 0.237E-02
1106 T= 577. E= -.76585151E+03 F= -.77397440E+03 E0= -.77399156E+03 EK= 0.81229E+01 SP= 0.00E+00 SK= 0.00E+00
1107 T= 627. E= -.76598666E+03 F= -.77482134E+03 E0= -.77482134E+03 EK= 0.88347E+01 SP= 0.00E+00 SK= 0.00E+00
1108 T= 659. E= -.76649298E+03 F= -.77578255E+03 E0= -.77578255E+03 EK= 0.92896E+01 SP= 0.00E+00 SK= 0.00E+00
1109 T= 614. E= -.76735461E+03 F= -.77600210E+03 E0= -.77600210E+03 EK= 0.86475E+01 SP= 0.00E+00 SK= 0.00E+00
1110 T= 605. E= -.76753951E+03 F= -.77605986E+03 E0= -.77605986E+03 EK= 0.85204E+01 SP= 0.00E+00 SK= 0.00E+00
1111 T= 623. E= -.76708715E+03 F= -.77586761E+03 E0= -.77586761E+03 EK= 0.87805E+01 SP= 0.00E+00 SK= 0.00E+00
1112 T= 640. E= -.76650015E+03 F= -.77551807E+03 E0= -.77551807E+03 EK= 0.90179E+01 SP= 0.00E+00 SK= 0.00E+00
1113 T= 659. E= -.76636979E+03 F= -.77565000E+03 E0= -.77565000E+03 EK= 0.92802E+01 SP= 0.00E+00 SK= 0.00E+00
1114 T= 674. E= -.76609210E+03 F= -.77558934E+03 E0= -.77558934E+03 EK= 0.94972E+01 SP= 0.00E+00 SK= 0.00E+00
1115 T= 690. E= -.76618146E+03 F= -.77590576E+03 E0= -.77590576E+03 EK= 0.97243E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745408700290E+03 0.28566E+02 -0.84645E+03 2592 0.190E+02
DAV: 2 -0.782367768005E+03 -0.36959E+02 -0.36932E+02 3132 0.346E+01
DAV: 3 -0.782795941338E+03 -0.42817E+00 -0.42808E+00 3168 0.399E+00
DAV: 4 -0.782806804597E+03 -0.10863E-01 -0.10862E-01 3168 0.565E-01 0.162E+01
DAV: 5 -0.777213657518E+03 0.55931E+01 -0.65155E+00 3060 0.659E+00 0.845E+00
DAV: 6 -0.775918681907E+03 0.12950E+01 -0.75219E+00 3168 0.660E+00 0.236E+00
DAV: 7 -0.775995274310E+03 -0.76592E-01 -0.14789E+00 3132 0.287E+00 0.216E+00
DAV: 8 -0.775989777942E+03 0.54964E-02 -0.11768E-01 3168 0.798E-01 0.121E+00
DAV: 9 -0.775976577867E+03 0.13200E-01 -0.50758E-02 3168 0.562E-01 0.480E-01
DAV: 10 -0.775973564464E+03 0.30134E-02 -0.13180E-02 3312 0.492E-01 0.268E-01
DAV: 11 -0.775973452999E+03 0.11146E-03 -0.17454E-02 3168 0.350E-01 0.177E-01
DAV: 12 -0.775972960154E+03 0.49285E-03 -0.29369E-03 3168 0.122E-01 0.858E-02
DAV: 13 -0.775972720936E+03 0.23922E-03 -0.27349E-04 3276 0.838E-02 0.407E-02
DAV: 14 -0.775972481640E+03 0.23930E-03 -0.39734E-04 3600 0.145E-01 0.279E-02
DAV: 15 -0.775972508539E+03 -0.26899E-04 -0.42867E-04 3132 0.422E-02 0.190E-02
DAV: 16 -0.775972506856E+03 0.16830E-05 -0.30568E-05 2880 0.172E-02
1116 T= 645. E= -.76688575E+03 F= -.77597251E+03 E0= -.77597649E+03 EK= 0.90868E+01 SP= 0.00E+00 SK= 0.00E+00
1117 T= 622. E= -.76686653E+03 F= -.77563312E+03 E0= -.77563312E+03 EK= 0.87666E+01 SP= 0.00E+00 SK= 0.00E+00
1118 T= 577. E= -.76673199E+03 F= -.77485797E+03 E0= -.77485797E+03 EK= 0.81260E+01 SP= 0.00E+00 SK= 0.00E+00
1119 T= 549. E= -.76732466E+03 F= -.77505318E+03 E0= -.77505318E+03 EK= 0.77285E+01 SP= 0.00E+00 SK= 0.00E+00
1120 T= 543. E= -.76724935E+03 F= -.77490101E+03 E0= -.77490101E+03 EK= 0.76517E+01 SP= 0.00E+00 SK= 0.00E+00
1121 T= 566. E= -.76712930E+03 F= -.77510152E+03 E0= -.77510152E+03 EK= 0.79722E+01 SP= 0.00E+00 SK= 0.00E+00
1122 T= 585. E= -.76691644E+03 F= -.77515296E+03 E0= -.77515296E+03 EK= 0.82365E+01 SP= 0.00E+00 SK= 0.00E+00
1123 T= 581. E= -.76738878E+03 F= -.77556955E+03 E0= -.77556955E+03 EK= 0.81808E+01 SP= 0.00E+00 SK= 0.00E+00
1124 T= 549. E= -.76764581E+03 F= -.77538092E+03 E0= -.77538092E+03 EK= 0.77351E+01 SP= 0.00E+00 SK= 0.00E+00
1125 T= 585. E= -.76763512E+03 F= -.77588403E+03 E0= -.77588403E+03 EK= 0.82489E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756223451600E+03 0.19749E+02 -0.65134E+03 2592 0.167E+02
DAV: 2 -0.781360834948E+03 -0.25137E+02 -0.25125E+02 3168 0.287E+01
DAV: 3 -0.781634827308E+03 -0.27399E+00 -0.27395E+00 3168 0.318E+00
DAV: 4 -0.781642233394E+03 -0.74061E-02 -0.74054E-02 3168 0.464E-01 0.150E+01
DAV: 5 -0.777415705042E+03 0.42265E+01 -0.49339E+00 3024 0.561E+00 0.791E+00
DAV: 6 -0.776405028345E+03 0.10107E+01 -0.58464E+00 3168 0.555E+00 0.214E+00
DAV: 7 -0.776463285373E+03 -0.58257E-01 -0.11176E+00 3168 0.251E+00 0.193E+00
DAV: 8 -0.776460703132E+03 0.25822E-02 -0.83061E-02 3168 0.665E-01 0.109E+00
DAV: 9 -0.776451782235E+03 0.89209E-02 -0.38908E-02 3168 0.474E-01 0.440E-01
DAV: 10 -0.776449381025E+03 0.24012E-02 -0.11657E-02 3492 0.420E-01 0.270E-01
DAV: 11 -0.776449408425E+03 -0.27401E-04 -0.12139E-02 3132 0.258E-01 0.160E-01
DAV: 12 -0.776449183938E+03 0.22449E-03 -0.12164E-03 3168 0.820E-02 0.853E-02
DAV: 13 -0.776449004813E+03 0.17913E-03 -0.34289E-04 3204 0.767E-02 0.339E-02
DAV: 14 -0.776448882862E+03 0.12195E-03 -0.28722E-04 3528 0.102E-01 0.247E-02
DAV: 15 -0.776448895592E+03 -0.12730E-04 -0.25573E-04 3168 0.354E-02 0.180E-02
DAV: 16 -0.776448894903E+03 0.68922E-06 -0.18216E-05 2232 0.951E-03
1126 T= 602. E= -.76796579E+03 F= -.77644889E+03 E0= -.77645297E+03 EK= 0.84831E+01 SP= 0.00E+00 SK= 0.00E+00
1127 T= 599. E= -.76814729E+03 F= -.77658928E+03 E0= -.77658928E+03 EK= 0.84420E+01 SP= 0.00E+00 SK= 0.00E+00
1128 T= 588. E= -.76798488E+03 F= -.77626822E+03 E0= -.77626822E+03 EK= 0.82833E+01 SP= 0.00E+00 SK= 0.00E+00
1129 T= 593. E= -.76826628E+03 F= -.77661855E+03 E0= -.77661855E+03 EK= 0.83523E+01 SP= 0.00E+00 SK= 0.00E+00
1130 T= 526. E= -.76884278E+03 F= -.77625765E+03 E0= -.77625765E+03 EK= 0.74149E+01 SP= 0.00E+00 SK= 0.00E+00
1131 T= 506. E= -.76924627E+03 F= -.77636884E+03 E0= -.77636884E+03 EK= 0.71226E+01 SP= 0.00E+00 SK= 0.00E+00
1132 T= 528. E= -.76848409E+03 F= -.77592625E+03 E0= -.77592625E+03 EK= 0.74422E+01 SP= 0.00E+00 SK= 0.00E+00
1133 T= 573. E= -.76837875E+03 F= -.77645520E+03 E0= -.77645520E+03 EK= 0.80764E+01 SP= 0.00E+00 SK= 0.00E+00
1134 T= 546. E= -.76867758E+03 F= -.77636665E+03 E0= -.77636665E+03 EK= 0.76891E+01 SP= 0.00E+00 SK= 0.00E+00
1135 T= 544. E= -.76886689E+03 F= -.77653831E+03 E0= -.77653831E+03 EK= 0.76714E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752462680072E+03 0.23986E+02 -0.74122E+03 2592 0.179E+02
DAV: 2 -0.781871058052E+03 -0.29408E+02 -0.29394E+02 3060 0.310E+01
DAV: 3 -0.782194093034E+03 -0.32303E+00 -0.32298E+00 3168 0.343E+00
DAV: 4 -0.782202457112E+03 -0.83641E-02 -0.83631E-02 3168 0.499E-01 0.150E+01
DAV: 5 -0.777684874744E+03 0.45176E+01 -0.49927E+00 3132 0.593E+00 0.799E+00
DAV: 6 -0.776601768623E+03 0.10831E+01 -0.61885E+00 3168 0.602E+00 0.212E+00
DAV: 7 -0.776665539435E+03 -0.63771E-01 -0.11759E+00 3132 0.241E+00 0.204E+00
DAV: 8 -0.776662455794E+03 0.30836E-02 -0.85764E-02 3168 0.579E-01 0.133E+00
DAV: 9 -0.776662292355E+03 0.16344E-03 -0.95986E-02 3096 0.566E-01 0.846E-01
DAV: 10 -0.776652606107E+03 0.96862E-02 -0.77576E-02 4032 0.590E-01 0.324E-01
DAV: 11 -0.776651718844E+03 0.88726E-03 -0.12667E-02 3168 0.290E-01 0.189E-01
DAV: 12 -0.776651589759E+03 0.12908E-03 -0.34429E-03 3168 0.143E-01 0.934E-02
DAV: 13 -0.776651353932E+03 0.23583E-03 -0.44451E-04 3168 0.853E-02 0.604E-02
DAV: 14 -0.776651104754E+03 0.24918E-03 -0.38429E-04 3852 0.127E-01 0.252E-02
DAV: 15 -0.776651056001E+03 0.48753E-04 -0.39199E-04 3312 0.771E-02 0.209E-02
DAV: 16 -0.776651053925E+03 0.20757E-05 -0.18962E-04 3168 0.362E-02 0.219E-02
DAV: 17 -0.776651043896E+03 0.10030E-04 -0.14208E-05 2340 0.127E-02 0.163E-02
DAV: 18 -0.776651025057E+03 0.18838E-04 -0.25103E-05 2592 0.239E-02 0.903E-03
DAV: 19 -0.776651018500E+03 0.65576E-05 -0.24913E-05 2952 0.140E-02
1136 T= 546. E= -.76895838E+03 F= -.77665102E+03 E0= -.77666060E+03 EK= 0.76926E+01 SP= 0.00E+00 SK= 0.00E+00
1137 T= 522. E= -.76929213E+03 F= -.77664961E+03 E0= -.77664961E+03 EK= 0.73575E+01 SP= 0.00E+00 SK= 0.00E+00
1138 T= 517. E= -.76933530E+03 F= -.77662365E+03 E0= -.77662365E+03 EK= 0.72884E+01 SP= 0.00E+00 SK= 0.00E+00
1139 T= 523. E= -.76930928E+03 F= -.77667620E+03 E0= -.77667620E+03 EK= 0.73669E+01 SP= 0.00E+00 SK= 0.00E+00
1140 T= 517. E= -.76971188E+03 F= -.77699445E+03 E0= -.77699445E+03 EK= 0.72826E+01 SP= 0.00E+00 SK= 0.00E+00
1141 T= 544. E= -.76985862E+03 F= -.77752934E+03 E0= -.77752934E+03 EK= 0.76707E+01 SP= 0.00E+00 SK= 0.00E+00
1142 T= 541. E= -.76984948E+03 F= -.77746773E+03 E0= -.77746773E+03 EK= 0.76182E+01 SP= 0.00E+00 SK= 0.00E+00
1143 T= 507. E= -.77016803E+03 F= -.77731597E+03 E0= -.77731597E+03 EK= 0.71479E+01 SP= 0.00E+00 SK= 0.00E+00
1144 T= 510. E= -.77026304E+03 F= -.77745495E+03 E0= -.77745495E+03 EK= 0.71919E+01 SP= 0.00E+00 SK= 0.00E+00
1145 T= 511. E= -.77025624E+03 F= -.77745362E+03 E0= -.77745362E+03 EK= 0.71974E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755663113862E+03 0.20988E+02 -0.65662E+03 2592 0.167E+02
DAV: 2 -0.781753503885E+03 -0.26090E+02 -0.26076E+02 3168 0.295E+01
DAV: 3 -0.782046616302E+03 -0.29311E+00 -0.29307E+00 3168 0.323E+00
DAV: 4 -0.782054183177E+03 -0.75669E-02 -0.75661E-02 3168 0.476E-01 0.148E+01
DAV: 5 -0.778379616542E+03 0.36746E+01 -0.49785E+00 3060 0.597E+00 0.793E+00
DAV: 6 -0.777683632626E+03 0.69598E+00 -0.56693E+00 3168 0.563E+00 0.249E+00
DAV: 7 -0.777709745033E+03 -0.26112E-01 -0.96286E-01 3168 0.225E+00 0.213E+00
DAV: 8 -0.777702397114E+03 0.73479E-02 -0.21445E-01 3060 0.890E-01 0.124E+00
DAV: 9 -0.777706060233E+03 -0.36631E-02 -0.15375E-01 3600 0.629E-01 0.911E-01
DAV: 10 -0.777697722545E+03 0.83377E-02 -0.48584E-02 3528 0.434E-01 0.392E-01
DAV: 11 -0.777697179259E+03 0.54329E-03 -0.26255E-02 3096 0.321E-01 0.276E-01
DAV: 12 -0.777696411395E+03 0.76786E-03 -0.91087E-03 3384 0.183E-01 0.122E-01
DAV: 13 -0.777696435493E+03 -0.24098E-04 -0.16858E-03 3312 0.808E-02 0.101E-01
DAV: 14 -0.777696325431E+03 0.11006E-03 -0.37260E-04 3312 0.589E-02 0.436E-02
DAV: 15 -0.777696277288E+03 0.48144E-04 -0.16814E-04 3204 0.616E-02 0.258E-02
DAV: 16 -0.777696265670E+03 0.11617E-04 -0.17783E-04 3312 0.385E-02 0.132E-02
DAV: 17 -0.777696264705E+03 0.96525E-06 -0.28264E-05 2736 0.141E-02
1146 T= 519. E= -.77038433E+03 F= -.77769626E+03 E0= -.77772475E+03 EK= 0.73119E+01 SP= 0.00E+00 SK= 0.00E+00
1147 T= 532. E= -.76993226E+03 F= -.77742112E+03 E0= -.77742112E+03 EK= 0.74889E+01 SP= 0.00E+00 SK= 0.00E+00
1148 T= 499. E= -.77040369E+03 F= -.77743246E+03 E0= -.77743246E+03 EK= 0.70288E+01 SP= 0.00E+00 SK= 0.00E+00
1149 T= 447. E= -.77103961E+03 F= -.77733192E+03 E0= -.77733192E+03 EK= 0.62923E+01 SP= 0.00E+00 SK= 0.00E+00
1150 T= 436. E= -.77106851E+03 F= -.77721023E+03 E0= -.77721023E+03 EK= 0.61417E+01 SP= 0.00E+00 SK= 0.00E+00
1151 T= 469. E= -.77077120E+03 F= -.77737588E+03 E0= -.77737588E+03 EK= 0.66047E+01 SP= 0.00E+00 SK= 0.00E+00
1152 T= 464. E= -.77061595E+03 F= -.77715966E+03 E0= -.77715966E+03 EK= 0.65437E+01 SP= 0.00E+00 SK= 0.00E+00
1153 T= 462. E= -.77076861E+03 F= -.77727905E+03 E0= -.77727905E+03 EK= 0.65104E+01 SP= 0.00E+00 SK= 0.00E+00
1154 T= 428. E= -.77067324E+03 F= -.77670550E+03 E0= -.77670550E+03 EK= 0.60323E+01 SP= 0.00E+00 SK= 0.00E+00
1155 T= 417. E= -.77078358E+03 F= -.77666278E+03 E0= -.77666278E+03 EK= 0.58792E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.759199453999E+03 0.18497E+02 -0.59063E+03 2592 0.160E+02
DAV: 2 -0.780850527020E+03 -0.21651E+02 -0.21642E+02 3168 0.268E+01
DAV: 3 -0.781083644353E+03 -0.23312E+00 -0.23308E+00 3168 0.287E+00
DAV: 4 -0.781089858286E+03 -0.62139E-02 -0.62132E-02 3168 0.432E-01 0.140E+01
DAV: 5 -0.777648650391E+03 0.34412E+01 -0.42130E+00 3204 0.574E+00 0.737E+00
DAV: 6 -0.776902812854E+03 0.74584E+00 -0.50064E+00 3168 0.553E+00 0.219E+00
DAV: 7 -0.776952682244E+03 -0.49869E-01 -0.12197E+00 3168 0.248E+00 0.199E+00
DAV: 8 -0.776940719414E+03 0.11963E-01 -0.21469E-01 3168 0.826E-01 0.128E+00
DAV: 9 -0.776938779936E+03 0.19395E-02 -0.58133E-02 3060 0.514E-01 0.664E-01
DAV: 10 -0.776933304976E+03 0.54750E-02 -0.26883E-02 3348 0.557E-01 0.214E-01
DAV: 11 -0.776933247275E+03 0.57700E-04 -0.12756E-02 3168 0.258E-01 0.112E-01
DAV: 12 -0.776933167442E+03 0.79833E-04 -0.16205E-03 3168 0.857E-02 0.642E-02
DAV: 13 -0.776933060593E+03 0.10685E-03 -0.33448E-04 3168 0.651E-02 0.409E-02
DAV: 14 -0.776932983296E+03 0.77297E-04 -0.26623E-04 3456 0.668E-02 0.264E-02
DAV: 15 -0.776932970416E+03 0.12880E-04 -0.17319E-04 3168 0.369E-02 0.154E-02
DAV: 16 -0.776932969160E+03 0.12566E-05 -0.44386E-05 2988 0.171E-02
1156 T= 434. E= -.77081591E+03 F= -.77693297E+03 E0= -.77695549E+03 EK= 0.61171E+01 SP= 0.00E+00 SK= 0.00E+00
1157 T= 469. E= -.77013774E+03 F= -.77673989E+03 E0= -.77673989E+03 EK= 0.66022E+01 SP= 0.00E+00 SK= 0.00E+00
1158 T= 465. E= -.76984732E+03 F= -.77640100E+03 E0= -.77640100E+03 EK= 0.65537E+01 SP= 0.00E+00 SK= 0.00E+00
1159 T= 475. E= -.76976574E+03 F= -.77645650E+03 E0= -.77645650E+03 EK= 0.66908E+01 SP= 0.00E+00 SK= 0.00E+00
1160 T= 480. E= -.76952574E+03 F= -.77628364E+03 E0= -.77628364E+03 EK= 0.67579E+01 SP= 0.00E+00 SK= 0.00E+00
1161 T= 461. E= -.76989176E+03 F= -.77638027E+03 E0= -.77638027E+03 EK= 0.64885E+01 SP= 0.00E+00 SK= 0.00E+00
1162 T= 453. E= -.76983974E+03 F= -.77622727E+03 E0= -.77622727E+03 EK= 0.63875E+01 SP= 0.00E+00 SK= 0.00E+00
1163 T= 508. E= -.76952252E+03 F= -.77668130E+03 E0= -.77668130E+03 EK= 0.71588E+01 SP= 0.00E+00 SK= 0.00E+00
1164 T= 554. E= -.76893836E+03 F= -.77673906E+03 E0= -.77673906E+03 EK= 0.78007E+01 SP= 0.00E+00 SK= 0.00E+00
1165 T= 588. E= -.76920417E+03 F= -.77748707E+03 E0= -.77748707E+03 EK= 0.82829E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.761093922297E+03 0.15839E+02 -0.56756E+03 2592 0.156E+02
DAV: 2 -0.781159718416E+03 -0.20066E+02 -0.20057E+02 3168 0.259E+01
DAV: 3 -0.781373978865E+03 -0.21426E+00 -0.21423E+00 3168 0.278E+00
DAV: 4 -0.781379652011E+03 -0.56731E-02 -0.56726E-02 3168 0.411E-01 0.134E+01
DAV: 5 -0.778211942000E+03 0.31677E+01 -0.38136E+00 3168 0.516E+00 0.716E+00
DAV: 6 -0.777490824299E+03 0.72112E+00 -0.46224E+00 3168 0.534E+00 0.218E+00
DAV: 7 -0.777544249024E+03 -0.53425E-01 -0.14585E+00 3168 0.233E+00 0.203E+00
DAV: 8 -0.777535801389E+03 0.84476E-02 -0.98014E-02 3168 0.694E-01 0.133E+00
DAV: 9 -0.777521507756E+03 0.14294E-01 -0.53846E-02 2952 0.657E-01 0.706E-01
DAV: 10 -0.777520084371E+03 0.14234E-02 -0.24574E-02 3204 0.397E-01 0.560E-01
DAV: 11 -0.777517974029E+03 0.21103E-02 -0.40960E-02 3528 0.387E-01 0.321E-01
DAV: 12 -0.777516834533E+03 0.11395E-02 -0.59896E-03 3096 0.186E-01 0.224E-01
DAV: 13 -0.777515999776E+03 0.83476E-03 -0.17146E-03 3708 0.136E-01 0.117E-01
DAV: 14 -0.777515830386E+03 0.16939E-03 -0.18864E-03 3276 0.106E-01 0.880E-02
DAV: 15 -0.777515643082E+03 0.18730E-03 -0.32701E-04 3168 0.739E-02 0.513E-02
DAV: 16 -0.777515509485E+03 0.13360E-03 -0.30095E-04 3636 0.756E-02 0.223E-02
DAV: 17 -0.777515483344E+03 0.26141E-04 -0.16773E-04 3168 0.407E-02 0.205E-02
DAV: 18 -0.777515448133E+03 0.35210E-04 -0.82168E-06 2700 0.287E-02 0.145E-02
DAV: 19 -0.777515409684E+03 0.38449E-04 -0.52857E-05 3888 0.442E-02 0.256E-02
DAV: 20 -0.777515396807E+03 0.12877E-04 -0.69598E-05 3132 0.245E-02 0.251E-02
DAV: 21 -0.777515381611E+03 0.15196E-04 -0.93606E-06 2556 0.167E-02 0.200E-02
DAV: 22 -0.777515340889E+03 0.40722E-04 -0.37901E-05 3744 0.452E-02 0.136E-02
DAV: 23 -0.777515295501E+03 0.45388E-04 -0.14917E-04 3816 0.646E-02 0.148E-02
DAV: 24 -0.777515303917E+03 -0.84157E-05 -0.12318E-04 2880 0.212E-02 0.949E-03
DAV: 25 -0.777515295887E+03 0.80297E-05 -0.10050E-05 2232 0.191E-02
1166 T= 555. E= -.76969325E+03 F= -.77751530E+03 E0= -.77753867E+03 EK= 0.78220E+01 SP= 0.00E+00 SK= 0.00E+00
1167 T= 536. E= -.76965843E+03 F= -.77720777E+03 E0= -.77720777E+03 EK= 0.75493E+01 SP= 0.00E+00 SK= 0.00E+00
1168 T= 514. E= -.76947168E+03 F= -.77671541E+03 E0= -.77671541E+03 EK= 0.72437E+01 SP= 0.00E+00 SK= 0.00E+00
1169 T= 507. E= -.76949022E+03 F= -.77663210E+03 E0= -.77663210E+03 EK= 0.71419E+01 SP= 0.00E+00 SK= 0.00E+00
1170 T= 495. E= -.76949574E+03 F= -.77647049E+03 E0= -.77647049E+03 EK= 0.69747E+01 SP= 0.00E+00 SK= 0.00E+00
1171 T= 515. E= -.76921884E+03 F= -.77647319E+03 E0= -.77647319E+03 EK= 0.72543E+01 SP= 0.00E+00 SK= 0.00E+00
1172 T= 544. E= -.76905713E+03 F= -.77672441E+03 E0= -.77672441E+03 EK= 0.76673E+01 SP= 0.00E+00 SK= 0.00E+00
1173 T= 555. E= -.76925133E+03 F= -.77706552E+03 E0= -.77706552E+03 EK= 0.78142E+01 SP= 0.00E+00 SK= 0.00E+00
1174 T= 542. E= -.76914517E+03 F= -.77677771E+03 E0= -.77677771E+03 EK= 0.76325E+01 SP= 0.00E+00 SK= 0.00E+00
1175 T= 531. E= -.76889402E+03 F= -.77638031E+03 E0= -.77638031E+03 EK= 0.74863E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752881325672E+03 0.24634E+02 -0.70561E+03 2592 0.174E+02
DAV: 2 -0.782012687542E+03 -0.29131E+02 -0.29117E+02 3240 0.308E+01
DAV: 3 -0.782294773648E+03 -0.28209E+00 -0.28205E+00 3168 0.324E+00
DAV: 4 -0.782301121252E+03 -0.63476E-02 -0.63471E-02 3168 0.448E-01 0.149E+01
DAV: 5 -0.777943812929E+03 0.43573E+01 -0.55219E+00 3060 0.607E+00 0.782E+00
DAV: 6 -0.776984078065E+03 0.95973E+00 -0.58899E+00 3168 0.596E+00 0.227E+00
DAV: 7 -0.777051351001E+03 -0.67273E-01 -0.11187E+00 3168 0.236E+00 0.218E+00
DAV: 8 -0.777046201754E+03 0.51492E-02 -0.78320E-02 3168 0.583E-01 0.138E+00
DAV: 9 -0.777038143848E+03 0.80579E-02 -0.29202E-02 3168 0.483E-01 0.648E-01
DAV: 10 -0.777033273834E+03 0.48700E-02 -0.13135E-02 3384 0.481E-01 0.260E-01
DAV: 11 -0.777032775528E+03 0.49831E-03 -0.14564E-02 3168 0.319E-01 0.163E-01
DAV: 12 -0.777032425942E+03 0.34959E-03 -0.19207E-03 3168 0.115E-01 0.938E-02
DAV: 13 -0.777032073209E+03 0.35273E-03 -0.37688E-04 3312 0.886E-02 0.501E-02
DAV: 14 -0.777031729698E+03 0.34351E-03 -0.60774E-04 4032 0.154E-01 0.314E-02
DAV: 15 -0.777031722860E+03 0.68384E-05 -0.59713E-04 3168 0.632E-02 0.246E-02
DAV: 16 -0.777031725247E+03 -0.23867E-05 -0.11418E-04 3168 0.238E-02 0.221E-02
DAV: 17 -0.777031721057E+03 0.41898E-05 -0.93664E-06 2124 0.907E-03
1176 T= 548. E= -.76930523E+03 F= -.77703172E+03 E0= -.77704655E+03 EK= 0.77265E+01 SP= 0.00E+00 SK= 0.00E+00
1177 T= 543. E= -.76889565E+03 F= -.77655233E+03 E0= -.77655233E+03 EK= 0.76567E+01 SP= 0.00E+00 SK= 0.00E+00
1178 T= 542. E= -.76885279E+03 F= -.77648955E+03 E0= -.77648955E+03 EK= 0.76368E+01 SP= 0.00E+00 SK= 0.00E+00
1179 T= 570. E= -.76911457E+03 F= -.77713899E+03 E0= -.77713899E+03 EK= 0.80244E+01 SP= 0.00E+00 SK= 0.00E+00
1180 T= 592. E= -.76854175E+03 F= -.77687851E+03 E0= -.77687851E+03 EK= 0.83368E+01 SP= 0.00E+00 SK= 0.00E+00
1181 T= 585. E= -.76819291E+03 F= -.77643161E+03 E0= -.77643161E+03 EK= 0.82387E+01 SP= 0.00E+00 SK= 0.00E+00
1182 T= 555. E= -.76844791E+03 F= -.77626953E+03 E0= -.77626953E+03 EK= 0.78216E+01 SP= 0.00E+00 SK= 0.00E+00
1183 T= 529. E= -.76868827E+03 F= -.77613666E+03 E0= -.77613666E+03 EK= 0.74484E+01 SP= 0.00E+00 SK= 0.00E+00
1184 T= 518. E= -.76869586E+03 F= -.77599863E+03 E0= -.77599863E+03 EK= 0.73028E+01 SP= 0.00E+00 SK= 0.00E+00
1185 T= 536. E= -.76865024E+03 F= -.77620638E+03 E0= -.77620638E+03 EK= 0.75561E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752400937300E+03 0.24631E+02 -0.74477E+03 2592 0.179E+02
DAV: 2 -0.782077881254E+03 -0.29677E+02 -0.29662E+02 3168 0.313E+01
DAV: 3 -0.782389867936E+03 -0.31199E+00 -0.31193E+00 3168 0.338E+00
DAV: 4 -0.782397927440E+03 -0.80595E-02 -0.80585E-02 3168 0.498E-01 0.158E+01
DAV: 5 -0.777644625212E+03 0.47533E+01 -0.67735E+00 3060 0.669E+00 0.826E+00
DAV: 6 -0.776675756055E+03 0.96887E+00 -0.60742E+00 3168 0.602E+00 0.273E+00
DAV: 7 -0.776740319761E+03 -0.64564E-01 -0.13197E+00 3168 0.262E+00 0.221E+00
DAV: 8 -0.776728399303E+03 0.11920E-01 -0.11282E-01 3168 0.756E-01 0.129E+00
DAV: 9 -0.776717023930E+03 0.11375E-01 -0.49146E-02 3348 0.640E-01 0.639E-01
DAV: 10 -0.776711026611E+03 0.59973E-02 -0.21744E-02 3420 0.494E-01 0.254E-01
DAV: 11 -0.776710085594E+03 0.94102E-03 -0.11954E-02 3168 0.306E-01 0.162E-01
DAV: 12 -0.776709826619E+03 0.25897E-03 -0.25631E-03 3168 0.128E-01 0.107E-01
DAV: 13 -0.776709463653E+03 0.36297E-03 -0.36029E-04 3276 0.949E-02 0.566E-02
DAV: 14 -0.776709077927E+03 0.38573E-03 -0.58134E-04 3780 0.155E-01 0.325E-02
DAV: 15 -0.776709040999E+03 0.36927E-04 -0.56440E-04 3204 0.768E-02 0.223E-02
DAV: 16 -0.776709039609E+03 0.13899E-05 -0.17137E-04 3168 0.358E-02 0.183E-02
DAV: 17 -0.776709029613E+03 0.99963E-05 -0.14534E-05 2304 0.187E-02
1186 T= 581. E= -.76852905E+03 F= -.77670903E+03 E0= -.77673047E+03 EK= 0.81800E+01 SP= 0.00E+00 SK= 0.00E+00
1187 T= 572. E= -.76867175E+03 F= -.77672831E+03 E0= -.77672831E+03 EK= 0.80566E+01 SP= 0.00E+00 SK= 0.00E+00
1188 T= 567. E= -.76864518E+03 F= -.77663169E+03 E0= -.77663169E+03 EK= 0.79865E+01 SP= 0.00E+00 SK= 0.00E+00
1189 T= 588. E= -.76825624E+03 F= -.77654042E+03 E0= -.77654042E+03 EK= 0.82842E+01 SP= 0.00E+00 SK= 0.00E+00
1190 T= 581. E= -.76853201E+03 F= -.77671982E+03 E0= -.77671982E+03 EK= 0.81878E+01 SP= 0.00E+00 SK= 0.00E+00
1191 T= 541. E= -.76915693E+03 F= -.77678142E+03 E0= -.77678142E+03 EK= 0.76245E+01 SP= 0.00E+00 SK= 0.00E+00
1192 T= 510. E= -.76927927E+03 F= -.77646624E+03 E0= -.77646624E+03 EK= 0.71870E+01 SP= 0.00E+00 SK= 0.00E+00
1193 T= 545. E= -.76904712E+03 F= -.77672656E+03 E0= -.77672656E+03 EK= 0.76794E+01 SP= 0.00E+00 SK= 0.00E+00
1194 T= 582. E= -.76894467E+03 F= -.77715091E+03 E0= -.77715091E+03 EK= 0.82062E+01 SP= 0.00E+00 SK= 0.00E+00
1195 T= 597. E= -.76892111E+03 F= -.77733393E+03 E0= -.77733393E+03 EK= 0.84128E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758999513369E+03 0.17710E+02 -0.62374E+03 2592 0.164E+02
DAV: 2 -0.781552949860E+03 -0.22553E+02 -0.22541E+02 3168 0.274E+01
DAV: 3 -0.781790128605E+03 -0.23718E+00 -0.23713E+00 3168 0.294E+00
DAV: 4 -0.781796488478E+03 -0.63599E-02 -0.63589E-02 3168 0.437E-01 0.150E+01
DAV: 5 -0.777802029912E+03 0.39945E+01 -0.52844E+00 3168 0.636E+00 0.792E+00
DAV: 6 -0.776932693898E+03 0.86934E+00 -0.58415E+00 3168 0.606E+00 0.249E+00
DAV: 7 -0.776976506247E+03 -0.43812E-01 -0.12220E+00 3168 0.253E+00 0.220E+00
DAV: 8 -0.776964024312E+03 0.12482E-01 -0.16165E-01 3168 0.817E-01 0.135E+00
DAV: 9 -0.776958905160E+03 0.51192E-02 -0.43470E-02 3168 0.451E-01 0.671E-01
DAV: 10 -0.776955291459E+03 0.36137E-02 -0.18417E-02 3168 0.355E-01 0.252E-01
DAV: 11 -0.776954541666E+03 0.74979E-03 -0.95068E-03 3168 0.281E-01 0.158E-01
DAV: 12 -0.776954628433E+03 -0.86768E-04 -0.38437E-03 3132 0.142E-01 0.111E-01
DAV: 13 -0.776954501556E+03 0.12688E-03 -0.56464E-04 3168 0.599E-02 0.603E-02
DAV: 14 -0.776954423177E+03 0.78380E-04 -0.31148E-04 3168 0.628E-02 0.309E-02
DAV: 15 -0.776954391829E+03 0.31348E-04 -0.14287E-04 3348 0.499E-02 0.181E-02
DAV: 16 -0.776954395430E+03 -0.36012E-05 -0.11957E-04 3168 0.270E-02 0.122E-02
DAV: 17 -0.776954393444E+03 0.19858E-05 -0.78251E-06 1728 0.655E-03
1196 T= 598. E= -.76853427E+03 F= -.77695439E+03 E0= -.77697114E+03 EK= 0.84201E+01 SP= 0.00E+00 SK= 0.00E+00
1197 T= 610. E= -.76812191E+03 F= -.77672209E+03 E0= -.77672209E+03 EK= 0.86002E+01 SP= 0.00E+00 SK= 0.00E+00
1198 T= 573. E= -.76796163E+03 F= -.77603687E+03 E0= -.77603687E+03 EK= 0.80752E+01 SP= 0.00E+00 SK= 0.00E+00
1199 T= 571. E= -.76845274E+03 F= -.77650450E+03 E0= -.77650450E+03 EK= 0.80518E+01 SP= 0.00E+00 SK= 0.00E+00
1200 T= 526. E= -.76860402E+03 F= -.77601458E+03 E0= -.77601458E+03 EK= 0.74106E+01 SP= 0.00E+00 SK= 0.00E+00
1201 T= 537. E= -.76834407E+03 F= -.77591418E+03 E0= -.77591418E+03 EK= 0.75701E+01 SP= 0.00E+00 SK= 0.00E+00
1202 T= 533. E= -.76826321E+03 F= -.77577384E+03 E0= -.77577384E+03 EK= 0.75106E+01 SP= 0.00E+00 SK= 0.00E+00
1203 T= 587. E= -.76842498E+03 F= -.77669229E+03 E0= -.77669229E+03 EK= 0.82673E+01 SP= 0.00E+00 SK= 0.00E+00
1204 T= 631. E= -.76822239E+03 F= -.77710979E+03 E0= -.77710979E+03 EK= 0.88874E+01 SP= 0.00E+00 SK= 0.00E+00
1205 T= 587. E= -.76858758E+03 F= -.77686291E+03 E0= -.77686291E+03 EK= 0.82753E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756093088603E+03 0.20861E+02 -0.66781E+03 2592 0.169E+02
DAV: 2 -0.781909663918E+03 -0.25817E+02 -0.25802E+02 3168 0.291E+01
DAV: 3 -0.782194777281E+03 -0.28511E+00 -0.28505E+00 3168 0.324E+00
DAV: 4 -0.782202650400E+03 -0.78731E-02 -0.78721E-02 3168 0.478E-01 0.147E+01
DAV: 5 -0.778086994121E+03 0.41157E+01 -0.52282E+00 3060 0.579E+00 0.778E+00
DAV: 6 -0.777230981405E+03 0.85601E+00 -0.53254E+00 3132 0.538E+00 0.234E+00
DAV: 7 -0.777286050833E+03 -0.55069E-01 -0.10472E+00 3168 0.239E+00 0.193E+00
DAV: 8 -0.777281837559E+03 0.42133E-02 -0.11771E-01 3168 0.698E-01 0.117E+00
DAV: 9 -0.777278086431E+03 0.37511E-02 -0.66167E-02 3096 0.537E-01 0.630E-01
DAV: 10 -0.777271308317E+03 0.67781E-02 -0.29649E-02 3636 0.462E-01 0.265E-01
DAV: 11 -0.777269293704E+03 0.20146E-02 -0.12603E-02 3168 0.316E-01 0.164E-01
DAV: 12 -0.777268258182E+03 0.10355E-02 -0.39150E-03 3168 0.178E-01 0.116E-01
DAV: 13 -0.777267190001E+03 0.10682E-02 -0.21944E-03 3528 0.159E-01 0.811E-02
DAV: 14 -0.777266690150E+03 0.49985E-03 -0.15652E-03 3528 0.133E-01 0.553E-02
DAV: 15 -0.777266541400E+03 0.14875E-03 -0.77911E-04 3456 0.856E-02 0.494E-02
DAV: 16 -0.777266452693E+03 0.88707E-04 -0.17951E-04 3276 0.441E-02 0.327E-02
DAV: 17 -0.777266357860E+03 0.94833E-04 -0.73008E-05 3636 0.526E-02 0.181E-02
DAV: 18 -0.777266291329E+03 0.66532E-04 -0.21645E-04 3600 0.628E-02 0.156E-02
DAV: 19 -0.777266277360E+03 0.13968E-04 -0.18340E-04 3276 0.379E-02 0.163E-02
DAV: 20 -0.777266249970E+03 0.27390E-04 -0.51834E-05 3060 0.361E-02 0.934E-03
DAV: 21 -0.777266226803E+03 0.23167E-04 -0.58444E-05 3600 0.454E-02 0.716E-03
DAV: 22 -0.777266221082E+03 0.57207E-05 -0.57674E-05 3204 0.316E-02
1206 T= 584. E= -.76903115E+03 F= -.77726622E+03 E0= -.77730426E+03 EK= 0.82351E+01 SP= 0.00E+00 SK= 0.00E+00
1207 T= 563. E= -.76875360E+03 F= -.77669135E+03 E0= -.77669135E+03 EK= 0.79377E+01 SP= 0.00E+00 SK= 0.00E+00
1208 T= 570. E= -.76863767E+03 F= -.77666217E+03 E0= -.77666217E+03 EK= 0.80245E+01 SP= 0.00E+00 SK= 0.00E+00
1209 T= 556. E= -.76873803E+03 F= -.77656580E+03 E0= -.77656580E+03 EK= 0.78278E+01 SP= 0.00E+00 SK= 0.00E+00
1210 T= 531. E= -.76890431E+03 F= -.77639099E+03 E0= -.77639099E+03 EK= 0.74867E+01 SP= 0.00E+00 SK= 0.00E+00
1211 T= 535. E= -.76887301E+03 F= -.77640825E+03 E0= -.77640825E+03 EK= 0.75352E+01 SP= 0.00E+00 SK= 0.00E+00
1212 T= 543. E= -.76846551E+03 F= -.77611776E+03 E0= -.77611776E+03 EK= 0.76522E+01 SP= 0.00E+00 SK= 0.00E+00
1213 T= 560. E= -.76851955E+03 F= -.77641023E+03 E0= -.77641023E+03 EK= 0.78907E+01 SP= 0.00E+00 SK= 0.00E+00
1214 T= 571. E= -.76819054E+03 F= -.77623427E+03 E0= -.77623427E+03 EK= 0.80437E+01 SP= 0.00E+00 SK= 0.00E+00
1215 T= 618. E= -.76812396E+03 F= -.77683639E+03 E0= -.77683639E+03 EK= 0.87124E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754096350105E+03 0.23170E+02 -0.70462E+03 2592 0.174E+02
DAV: 2 -0.781315252757E+03 -0.27219E+02 -0.27202E+02 3168 0.302E+01
DAV: 3 -0.781606731700E+03 -0.29148E+00 -0.29143E+00 3168 0.325E+00
DAV: 4 -0.781614455364E+03 -0.77237E-02 -0.77227E-02 3168 0.484E-01 0.143E+01
DAV: 5 -0.777632747969E+03 0.39817E+01 -0.52520E+00 3024 0.606E+00 0.750E+00
DAV: 6 -0.776830710407E+03 0.80204E+00 -0.53229E+00 3168 0.548E+00 0.230E+00
DAV: 7 -0.776875313916E+03 -0.44604E-01 -0.97936E-01 3168 0.242E+00 0.175E+00
DAV: 8 -0.776875487049E+03 -0.17313E-03 -0.98312E-02 3168 0.721E-01 0.848E-01
DAV: 9 -0.776870428670E+03 0.50584E-02 -0.25572E-02 3168 0.373E-01 0.344E-01
DAV: 10 -0.776869437579E+03 0.99109E-03 -0.57000E-03 3348 0.271E-01 0.135E-01
DAV: 11 -0.776869498941E+03 -0.61362E-04 -0.48753E-03 3168 0.172E-01 0.987E-02
DAV: 12 -0.776869397915E+03 0.10103E-03 -0.62213E-04 3168 0.574E-02 0.533E-02
DAV: 13 -0.776869324050E+03 0.73865E-04 -0.19839E-04 3168 0.499E-02 0.225E-02
DAV: 14 -0.776869288563E+03 0.35487E-04 -0.11568E-04 3348 0.497E-02 0.205E-02
DAV: 15 -0.776869291844E+03 -0.32804E-05 -0.94185E-05 3168 0.209E-02
1216 T= 602. E= -.76838236E+03 F= -.77686929E+03 E0= -.77687552E+03 EK= 0.84869E+01 SP= 0.00E+00 SK= 0.00E+00
1217 T= 586. E= -.76897232E+03 F= -.77722789E+03 E0= -.77722789E+03 EK= 0.82556E+01 SP= 0.00E+00 SK= 0.00E+00
1218 T= 514. E= -.76907927E+03 F= -.77632249E+03 E0= -.77632249E+03 EK= 0.72432E+01 SP= 0.00E+00 SK= 0.00E+00
1219 T= 508. E= -.76964807E+03 F= -.77680674E+03 E0= -.77680674E+03 EK= 0.71587E+01 SP= 0.00E+00 SK= 0.00E+00
1220 T= 515. E= -.76921617E+03 F= -.77647884E+03 E0= -.77647884E+03 EK= 0.72627E+01 SP= 0.00E+00 SK= 0.00E+00
1221 T= 559. E= -.76907933E+03 F= -.77696168E+03 E0= -.77696168E+03 EK= 0.78824E+01 SP= 0.00E+00 SK= 0.00E+00
1222 T= 556. E= -.76931919E+03 F= -.77714840E+03 E0= -.77714840E+03 EK= 0.78292E+01 SP= 0.00E+00 SK= 0.00E+00
1223 T= 566. E= -.76949053E+03 F= -.77746214E+03 E0= -.77746214E+03 EK= 0.79716E+01 SP= 0.00E+00 SK= 0.00E+00
1224 T= 573. E= -.76921385E+03 F= -.77728777E+03 E0= -.77728777E+03 EK= 0.80739E+01 SP= 0.00E+00 SK= 0.00E+00
1225 T= 567. E= -.76930284E+03 F= -.77728803E+03 E0= -.77728803E+03 EK= 0.79852E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753945677726E+03 0.22924E+02 -0.71627E+03 2592 0.174E+02
DAV: 2 -0.782165295667E+03 -0.28220E+02 -0.28205E+02 3168 0.308E+01
DAV: 3 -0.782468380092E+03 -0.30308E+00 -0.30303E+00 3168 0.326E+00
DAV: 4 -0.782475962489E+03 -0.75824E-02 -0.75814E-02 3168 0.487E-01 0.151E+01
DAV: 5 -0.778037214553E+03 0.44387E+01 -0.65673E+00 3096 0.703E+00 0.770E+00
DAV: 6 -0.777145542166E+03 0.89167E+00 -0.52646E+00 3168 0.568E+00 0.278E+00
DAV: 7 -0.777182324378E+03 -0.36782E-01 -0.13266E+00 3168 0.248E+00 0.230E+00
DAV: 8 -0.777167065077E+03 0.15259E-01 -0.38940E-01 3096 0.980E-01 0.152E+00
DAV: 9 -0.777166689263E+03 0.37581E-03 -0.34063E-01 3384 0.948E-01 0.114E+00
DAV: 10 -0.777155057440E+03 0.11632E-01 -0.81261E-02 3168 0.462E-01 0.609E-01
DAV: 11 -0.777152272990E+03 0.27844E-02 -0.82671E-02 3744 0.501E-01 0.607E-01
DAV: 12 -0.777148770964E+03 0.35020E-02 -0.48468E-02 3276 0.310E-01 0.202E-01
DAV: 13 -0.777148971488E+03 -0.20052E-03 -0.77660E-03 3096 0.145E-01 0.107E-01
DAV: 14 -0.777148840882E+03 0.13061E-03 -0.11414E-03 3168 0.696E-02 0.598E-02
DAV: 15 -0.777148737701E+03 0.10318E-03 -0.24249E-04 3240 0.677E-02 0.213E-02
DAV: 16 -0.777148684658E+03 0.53043E-04 -0.20632E-04 3456 0.667E-02 0.191E-02
DAV: 17 -0.777148690477E+03 -0.58186E-05 -0.14246E-04 3168 0.269E-02 0.179E-02
DAV: 18 -0.777148685399E+03 0.50780E-05 -0.31510E-05 2052 0.111E-02
1226 T= 530. E= -.76967737E+03 F= -.77714869E+03 E0= -.77716975E+03 EK= 0.74713E+01 SP= 0.00E+00 SK= 0.00E+00
1227 T= 549. E= -.76923264E+03 F= -.77696731E+03 E0= -.77696731E+03 EK= 0.77347E+01 SP= 0.00E+00 SK= 0.00E+00
1228 T= 575. E= -.76869077E+03 F= -.77679679E+03 E0= -.77679679E+03 EK= 0.81060E+01 SP= 0.00E+00 SK= 0.00E+00
1229 T= 605. E= -.76860656E+03 F= -.77712602E+03 E0= -.77712602E+03 EK= 0.85195E+01 SP= 0.00E+00 SK= 0.00E+00
1230 T= 613. E= -.76850395E+03 F= -.77714664E+03 E0= -.77714664E+03 EK= 0.86427E+01 SP= 0.00E+00 SK= 0.00E+00
1231 T= 600. E= -.76891594E+03 F= -.77736760E+03 E0= -.77736760E+03 EK= 0.84517E+01 SP= 0.00E+00 SK= 0.00E+00
1232 T= 590. E= -.76924542E+03 F= -.77755503E+03 E0= -.77755503E+03 EK= 0.83096E+01 SP= 0.00E+00 SK= 0.00E+00
1233 T= 586. E= -.76910367E+03 F= -.77736136E+03 E0= -.77736136E+03 EK= 0.82577E+01 SP= 0.00E+00 SK= 0.00E+00
1234 T= 573. E= -.76958746E+03 F= -.77765555E+03 E0= -.77765555E+03 EK= 0.80681E+01 SP= 0.00E+00 SK= 0.00E+00
1235 T= 532. E= -.76998390E+03 F= -.77747670E+03 E0= -.77747670E+03 EK= 0.74928E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747210695106E+03 0.29938E+02 -0.84414E+03 2592 0.190E+02
DAV: 2 -0.783019034682E+03 -0.35808E+02 -0.35785E+02 3168 0.340E+01
DAV: 3 -0.783425269108E+03 -0.40623E+00 -0.40614E+00 3168 0.385E+00
DAV: 4 -0.783436047457E+03 -0.10778E-01 -0.10777E-01 3168 0.560E-01 0.157E+01
DAV: 5 -0.778718167234E+03 0.47179E+01 -0.56609E+00 3204 0.629E+00 0.835E+00
DAV: 6 -0.777631856414E+03 0.10863E+01 -0.67032E+00 3168 0.654E+00 0.248E+00
DAV: 7 -0.777698383736E+03 -0.66527E-01 -0.14911E+00 3204 0.266E+00 0.231E+00
DAV: 8 -0.777685814577E+03 0.12569E-01 -0.11459E-01 3168 0.708E-01 0.154E+00
DAV: 9 -0.777677851868E+03 0.79627E-02 -0.41040E-02 3168 0.572E-01 0.755E-01
DAV: 10 -0.777671557459E+03 0.62944E-02 -0.29120E-02 3600 0.519E-01 0.330E-01
DAV: 11 -0.777670256099E+03 0.13014E-02 -0.18915E-02 3168 0.355E-01 0.189E-01
DAV: 12 -0.777669837690E+03 0.41841E-03 -0.38670E-03 3168 0.149E-01 0.110E-01
DAV: 13 -0.777669507050E+03 0.33064E-03 -0.55617E-04 3168 0.988E-02 0.607E-02
DAV: 14 -0.777669088113E+03 0.41894E-03 -0.44862E-04 4104 0.153E-01 0.265E-02
DAV: 15 -0.777668997128E+03 0.90985E-04 -0.50609E-04 3168 0.989E-02 0.238E-02
DAV: 16 -0.777669019169E+03 -0.22041E-04 -0.33901E-04 3168 0.420E-02 0.241E-02
DAV: 17 -0.777669014623E+03 0.45458E-05 -0.15295E-05 2160 0.871E-03
1236 T= 539. E= -.77007663E+03 F= -.77766901E+03 E0= -.77768493E+03 EK= 0.75924E+01 SP= 0.00E+00 SK= 0.00E+00
1237 T= 553. E= -.76969330E+03 F= -.77749087E+03 E0= -.77749087E+03 EK= 0.77976E+01 SP= 0.00E+00 SK= 0.00E+00
1238 T= 600. E= -.76925202E+03 F= -.77770159E+03 E0= -.77770159E+03 EK= 0.84496E+01 SP= 0.00E+00 SK= 0.00E+00
1239 T= 643. E= -.76838929E+03 F= -.77745512E+03 E0= -.77745512E+03 EK= 0.90658E+01 SP= 0.00E+00 SK= 0.00E+00
1240 T= 614. E= -.76818453E+03 F= -.77683948E+03 E0= -.77683948E+03 EK= 0.86550E+01 SP= 0.00E+00 SK= 0.00E+00
1241 T= 567. E= -.76861859E+03 F= -.77660076E+03 E0= -.77660076E+03 EK= 0.79822E+01 SP= 0.00E+00 SK= 0.00E+00
1242 T= 528. E= -.76884108E+03 F= -.77627344E+03 E0= -.77627344E+03 EK= 0.74324E+01 SP= 0.00E+00 SK= 0.00E+00
1243 T= 515. E= -.76915814E+03 F= -.77641232E+03 E0= -.77641232E+03 EK= 0.72542E+01 SP= 0.00E+00 SK= 0.00E+00
1244 T= 523. E= -.76862776E+03 F= -.77600277E+03 E0= -.77600277E+03 EK= 0.73750E+01 SP= 0.00E+00 SK= 0.00E+00
1245 T= 523. E= -.76845814E+03 F= -.77583219E+03 E0= -.77583219E+03 EK= 0.73741E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754553346485E+03 0.23116E+02 -0.69496E+03 2592 0.172E+02
DAV: 2 -0.781170840392E+03 -0.26617E+02 -0.26605E+02 3168 0.298E+01
DAV: 3 -0.781449570372E+03 -0.27873E+00 -0.27869E+00 3168 0.317E+00
DAV: 4 -0.781456715910E+03 -0.71455E-02 -0.71448E-02 3168 0.469E-01 0.148E+01
DAV: 5 -0.777251765771E+03 0.42050E+01 -0.54954E+00 3096 0.600E+00 0.779E+00
DAV: 6 -0.776310157466E+03 0.94161E+00 -0.55969E+00 3168 0.567E+00 0.249E+00
DAV: 7 -0.776366717585E+03 -0.56560E-01 -0.15442E+00 2952 0.253E+00 0.210E+00
DAV: 8 -0.776357007651E+03 0.97099E-02 -0.12024E-01 3132 0.792E-01 0.127E+00
DAV: 9 -0.776348459612E+03 0.85480E-02 -0.53226E-02 2916 0.603E-01 0.623E-01
DAV: 10 -0.776346223565E+03 0.22360E-02 -0.22539E-02 3168 0.392E-01 0.354E-01
DAV: 11 -0.776345041262E+03 0.11823E-02 -0.13869E-02 3456 0.276E-01 0.182E-01
DAV: 12 -0.776344929952E+03 0.11131E-03 -0.33620E-03 3096 0.119E-01 0.112E-01
DAV: 13 -0.776344707456E+03 0.22250E-03 -0.62757E-04 3240 0.744E-02 0.607E-02
DAV: 14 -0.776344624640E+03 0.82816E-04 -0.95147E-04 3744 0.793E-02 0.543E-02
DAV: 15 -0.776344575144E+03 0.49496E-04 -0.22593E-04 3168 0.371E-02 0.316E-02
DAV: 16 -0.776344554313E+03 0.20830E-04 -0.97002E-05 3168 0.298E-02 0.140E-02
DAV: 17 -0.776344553906E+03 0.40749E-06 -0.42341E-05 3168 0.162E-02
1246 T= 510. E= -.76915405E+03 F= -.77634455E+03 E0= -.77636922E+03 EK= 0.71905E+01 SP= 0.00E+00 SK= 0.00E+00
1247 T= 517. E= -.76898833E+03 F= -.77627521E+03 E0= -.77627521E+03 EK= 0.72869E+01 SP= 0.00E+00 SK= 0.00E+00
1248 T= 548. E= -.76861975E+03 F= -.77634353E+03 E0= -.77634353E+03 EK= 0.77238E+01 SP= 0.00E+00 SK= 0.00E+00
1249 T= 567. E= -.76851212E+03 F= -.77649594E+03 E0= -.77649594E+03 EK= 0.79838E+01 SP= 0.00E+00 SK= 0.00E+00
1250 T= 576. E= -.76846640E+03 F= -.77657692E+03 E0= -.77657692E+03 EK= 0.81105E+01 SP= 0.00E+00 SK= 0.00E+00
1251 T= 624. E= -.76819420E+03 F= -.77699217E+03 E0= -.77699217E+03 EK= 0.87980E+01 SP= 0.00E+00 SK= 0.00E+00
1252 T= 649. E= -.76769515E+03 F= -.77684031E+03 E0= -.77684031E+03 EK= 0.91452E+01 SP= 0.00E+00 SK= 0.00E+00
1253 T= 680. E= -.76768923E+03 F= -.77727237E+03 E0= -.77727237E+03 EK= 0.95831E+01 SP= 0.00E+00 SK= 0.00E+00
1254 T= 684. E= -.76751347E+03 F= -.77715344E+03 E0= -.77715344E+03 EK= 0.96400E+01 SP= 0.00E+00 SK= 0.00E+00
1255 T= 636. E= -.76734672E+03 F= -.77630975E+03 E0= -.77630975E+03 EK= 0.89630E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749594609385E+03 0.26750E+02 -0.79559E+03 2592 0.185E+02
DAV: 2 -0.781501618789E+03 -0.31907E+02 -0.31886E+02 3168 0.325E+01
DAV: 3 -0.781853475794E+03 -0.35186E+00 -0.35177E+00 3168 0.355E+00
DAV: 4 -0.781862680841E+03 -0.92050E-02 -0.92034E-02 3168 0.525E-01 0.155E+01
DAV: 5 -0.776987275529E+03 0.48754E+01 -0.62102E+00 3132 0.670E+00 0.805E+00
DAV: 6 -0.775901305071E+03 0.10860E+01 -0.65197E+00 3168 0.624E+00 0.252E+00
DAV: 7 -0.775950448372E+03 -0.49143E-01 -0.12222E+00 3168 0.255E+00 0.211E+00
DAV: 8 -0.775946773229E+03 0.36751E-02 -0.13154E-01 3168 0.779E-01 0.114E+00
DAV: 9 -0.775945882716E+03 0.89051E-03 -0.12771E-01 3168 0.576E-01 0.793E-01
DAV: 10 -0.775938377303E+03 0.75054E-02 -0.11385E-01 3564 0.487E-01 0.400E-01
DAV: 11 -0.775936831445E+03 0.15459E-02 -0.17694E-02 3312 0.273E-01 0.146E-01
DAV: 12 -0.775936763374E+03 0.68072E-04 -0.25568E-03 3168 0.137E-01 0.959E-02
DAV: 13 -0.775936706617E+03 0.56756E-04 -0.53041E-04 3204 0.686E-02 0.509E-02
DAV: 14 -0.775936595695E+03 0.11092E-03 -0.20221E-04 3348 0.752E-02 0.170E-02
DAV: 15 -0.775936575539E+03 0.20156E-04 -0.17403E-04 3348 0.422E-02 0.136E-02
DAV: 16 -0.775936574861E+03 0.67848E-06 -0.52829E-05 3168 0.195E-02
1256 T= 600. E= -.76748033E+03 F= -.77593657E+03 E0= -.77595245E+03 EK= 0.84562E+01 SP= 0.00E+00 SK= 0.00E+00
1257 T= 585. E= -.76761499E+03 F= -.77585396E+03 E0= -.77585396E+03 EK= 0.82390E+01 SP= 0.00E+00 SK= 0.00E+00
1258 T= 602. E= -.76760072E+03 F= -.77608767E+03 E0= -.77608767E+03 EK= 0.84869E+01 SP= 0.00E+00 SK= 0.00E+00
1259 T= 595. E= -.76773681E+03 F= -.77611748E+03 E0= -.77611748E+03 EK= 0.83807E+01 SP= 0.00E+00 SK= 0.00E+00
1260 T= 598. E= -.76787594E+03 F= -.77630707E+03 E0= -.77630707E+03 EK= 0.84311E+01 SP= 0.00E+00 SK= 0.00E+00
1261 T= 569. E= -.76829352E+03 F= -.77631517E+03 E0= -.77631517E+03 EK= 0.80217E+01 SP= 0.00E+00 SK= 0.00E+00
1262 T= 545. E= -.76872760E+03 F= -.77640279E+03 E0= -.77640279E+03 EK= 0.76752E+01 SP= 0.00E+00 SK= 0.00E+00
1263 T= 498. E= -.76939437E+03 F= -.77641434E+03 E0= -.77641434E+03 EK= 0.70200E+01 SP= 0.00E+00 SK= 0.00E+00
1264 T= 474. E= -.76941405E+03 F= -.77609239E+03 E0= -.77609239E+03 EK= 0.66783E+01 SP= 0.00E+00 SK= 0.00E+00
1265 T= 483. E= -.76928007E+03 F= -.77608581E+03 E0= -.77608581E+03 EK= 0.68057E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753403087219E+03 0.22533E+02 -0.71655E+03 2592 0.175E+02
DAV: 2 -0.781614484312E+03 -0.28211E+02 -0.28196E+02 3024 0.303E+01
DAV: 3 -0.781921324723E+03 -0.30684E+00 -0.30679E+00 3168 0.336E+00
DAV: 4 -0.781929204379E+03 -0.78797E-02 -0.78787E-02 3096 0.485E-01 0.150E+01
DAV: 5 -0.777477234988E+03 0.44520E+01 -0.54123E+00 3060 0.605E+00 0.790E+00
DAV: 6 -0.776444082950E+03 0.10332E+01 -0.58986E+00 3168 0.608E+00 0.225E+00
DAV: 7 -0.776515412657E+03 -0.71330E-01 -0.12481E+00 3132 0.249E+00 0.212E+00
DAV: 8 -0.776506803380E+03 0.86093E-02 -0.95318E-02 3168 0.638E-01 0.146E+00
DAV: 9 -0.776511975633E+03 -0.51723E-02 -0.22188E-01 3528 0.671E-01 0.129E+00
DAV: 10 -0.776491247958E+03 0.20728E-01 -0.18894E-01 3600 0.572E-01 0.504E-01
DAV: 11 -0.776488157298E+03 0.30907E-02 -0.14506E-02 3168 0.388E-01 0.271E-01
DAV: 12 -0.776487621866E+03 0.53543E-03 -0.11669E-02 3096 0.286E-01 0.173E-01
DAV: 13 -0.776487288960E+03 0.33291E-03 -0.28367E-03 3348 0.127E-01 0.115E-01
DAV: 14 -0.776486625542E+03 0.66342E-03 -0.14487E-03 4032 0.135E-01 0.730E-02
DAV: 15 -0.776486049390E+03 0.57615E-03 -0.77909E-04 3852 0.134E-01 0.536E-02
DAV: 16 -0.776485867533E+03 0.18186E-03 -0.59990E-04 3132 0.650E-02 0.561E-02
DAV: 17 -0.776485981352E+03 -0.11382E-03 -0.84924E-05 3168 0.246E-02 0.604E-02
DAV: 18 -0.776486338826E+03 -0.35747E-03 -0.24948E-04 4140 0.823E-02 0.685E-02
DAV: 19 -0.776487384481E+03 -0.10457E-02 -0.21242E-03 4392 0.287E-01 0.103E-01
DAV: 20 -0.776487694420E+03 -0.30994E-03 -0.17575E-03 3096 0.732E-02 0.114E-01
DAV: 21 -0.776487743908E+03 -0.49489E-04 -0.39068E-05 3168 0.147E-02 0.115E-01
DAV: 22 -0.776487739413E+03 0.44953E-05 -0.31322E-06 1872 0.384E-03
1266 T= 501. E= -.76942549E+03 F= -.77648774E+03 E0= -.77650258E+03 EK= 0.70623E+01 SP= 0.00E+00 SK= 0.00E+00
1267 T= 521. E= -.76933108E+03 F= -.77667395E+03 E0= -.77667395E+03 EK= 0.73429E+01 SP= 0.00E+00 SK= 0.00E+00
1268 T= 520. E= -.76904150E+03 F= -.77636655E+03 E0= -.77636655E+03 EK= 0.73251E+01 SP= 0.00E+00 SK= 0.00E+00
1269 T= 554. E= -.76907656E+03 F= -.77688099E+03 E0= -.77688099E+03 EK= 0.78044E+01 SP= 0.00E+00 SK= 0.00E+00
1270 T= 551. E= -.76894618E+03 F= -.77670799E+03 E0= -.77670799E+03 EK= 0.77618E+01 SP= 0.00E+00 SK= 0.00E+00
1271 T= 574. E= -.76877066E+03 F= -.77685124E+03 E0= -.77685124E+03 EK= 0.80806E+01 SP= 0.00E+00 SK= 0.00E+00
1272 T= 521. E= -.76946364E+03 F= -.77680228E+03 E0= -.77680228E+03 EK= 0.73386E+01 SP= 0.00E+00 SK= 0.00E+00
1273 T= 488. E= -.76980568E+03 F= -.77668574E+03 E0= -.77668574E+03 EK= 0.68801E+01 SP= 0.00E+00 SK= 0.00E+00
1274 T= 498. E= -.76967373E+03 F= -.77668815E+03 E0= -.77668815E+03 EK= 0.70144E+01 SP= 0.00E+00 SK= 0.00E+00
1275 T= 513. E= -.77004479E+03 F= -.77726734E+03 E0= -.77726734E+03 EK= 0.72226E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755026973919E+03 0.21461E+02 -0.70882E+03 2592 0.174E+02
DAV: 2 -0.782375527742E+03 -0.27349E+02 -0.27335E+02 3168 0.299E+01
DAV: 3 -0.782675455362E+03 -0.29993E+00 -0.29987E+00 3168 0.331E+00
DAV: 4 -0.782683497316E+03 -0.80420E-02 -0.80410E-02 3168 0.486E-01 0.151E+01
DAV: 5 -0.778366793736E+03 0.43167E+01 -0.53065E+00 3240 0.612E+00 0.790E+00
DAV: 6 -0.777396895534E+03 0.96990E+00 -0.58319E+00 3168 0.572E+00 0.235E+00
DAV: 7 -0.777438647166E+03 -0.41752E-01 -0.11285E+00 3168 0.258E+00 0.198E+00
DAV: 8 -0.777439821644E+03 -0.11745E-02 -0.15349E-01 3204 0.799E-01 0.113E+00
DAV: 9 -0.777435138757E+03 0.46829E-02 -0.13643E-01 3204 0.592E-01 0.642E-01
DAV: 10 -0.777428866471E+03 0.62723E-02 -0.30282E-02 3348 0.468E-01 0.354E-01
DAV: 11 -0.777427833394E+03 0.10331E-02 -0.21161E-02 2988 0.269E-01 0.152E-01
DAV: 12 -0.777427887755E+03 -0.54361E-04 -0.38429E-03 3132 0.124E-01 0.129E-01
DAV: 13 -0.777427768590E+03 0.11916E-03 -0.20981E-03 3168 0.861E-02 0.663E-02
DAV: 14 -0.777427745346E+03 0.23245E-04 -0.33544E-04 3168 0.393E-02 0.333E-02
DAV: 15 -0.777427740207E+03 0.51387E-05 -0.15707E-04 3276 0.338E-02 0.319E-02
DAV: 16 -0.777427724344E+03 0.15863E-04 -0.94194E-05 3024 0.188E-02 0.134E-02
DAV: 17 -0.777427721771E+03 0.25731E-05 -0.22145E-05 2592 0.121E-02
1276 T= 502. E= -.77034816E+03 F= -.77742772E+03 E0= -.77745299E+03 EK= 0.70796E+01 SP= 0.00E+00 SK= 0.00E+00
1277 T= 516. E= -.76965947E+03 F= -.77693194E+03 E0= -.77693194E+03 EK= 0.72725E+01 SP= 0.00E+00 SK= 0.00E+00
1278 T= 516. E= -.76898406E+03 F= -.77624945E+03 E0= -.77624945E+03 EK= 0.72654E+01 SP= 0.00E+00 SK= 0.00E+00
1279 T= 465. E= -.76868577E+03 F= -.77524135E+03 E0= -.77524135E+03 EK= 0.65556E+01 SP= 0.00E+00 SK= 0.00E+00
1280 T= 485. E= -.76815685E+03 F= -.77498607E+03 E0= -.77498607E+03 EK= 0.68292E+01 SP= 0.00E+00 SK= 0.00E+00
1281 T= 503. E= -.76799388E+03 F= -.77507665E+03 E0= -.77507665E+03 EK= 0.70828E+01 SP= 0.00E+00 SK= 0.00E+00
1282 T= 516. E= -.76859433E+03 F= -.77586718E+03 E0= -.77586718E+03 EK= 0.72728E+01 SP= 0.00E+00 SK= 0.00E+00
1283 T= 507. E= -.76890234E+03 F= -.77604586E+03 E0= -.77604586E+03 EK= 0.71435E+01 SP= 0.00E+00 SK= 0.00E+00
1284 T= 552. E= -.76878586E+03 F= -.77655695E+03 E0= -.77655695E+03 EK= 0.77711E+01 SP= 0.00E+00 SK= 0.00E+00
1285 T= 591. E= -.76839183E+03 F= -.77672100E+03 E0= -.77672100E+03 EK= 0.83292E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757963197470E+03 0.19465E+02 -0.61507E+03 2592 0.163E+02
DAV: 2 -0.781007106076E+03 -0.23044E+02 -0.23032E+02 3168 0.275E+01
DAV: 3 -0.781256466211E+03 -0.24936E+00 -0.24932E+00 3168 0.301E+00
DAV: 4 -0.781263200904E+03 -0.67347E-02 -0.67339E-02 3168 0.443E-01 0.137E+01
DAV: 5 -0.777717381634E+03 0.35458E+01 -0.43071E+00 3132 0.557E+00 0.723E+00
DAV: 6 -0.776890515099E+03 0.82687E+00 -0.49365E+00 3168 0.544E+00 0.210E+00
DAV: 7 -0.776930787571E+03 -0.40272E-01 -0.98153E-01 3168 0.235E+00 0.181E+00
DAV: 8 -0.776924687212E+03 0.61004E-02 -0.86217E-02 3168 0.679E-01 0.978E-01
DAV: 9 -0.776917429411E+03 0.72578E-02 -0.33331E-02 3168 0.451E-01 0.468E-01
DAV: 10 -0.776915444000E+03 0.19854E-02 -0.19226E-02 3312 0.361E-01 0.250E-01
DAV: 11 -0.776914619045E+03 0.82496E-03 -0.82526E-03 3168 0.213E-01 0.148E-01
DAV: 12 -0.776914427971E+03 0.19107E-03 -0.14777E-03 3168 0.111E-01 0.921E-02
DAV: 13 -0.776914068529E+03 0.35944E-03 -0.45790E-04 3960 0.105E-01 0.590E-02
DAV: 14 -0.776913642076E+03 0.42645E-03 -0.50162E-04 4032 0.140E-01 0.396E-02
DAV: 15 -0.776913418781E+03 0.22329E-03 -0.62588E-04 3780 0.110E-01 0.316E-02
DAV: 16 -0.776913296937E+03 0.12184E-03 -0.19807E-04 3276 0.674E-02 0.213E-02
DAV: 17 -0.776913214234E+03 0.82702E-04 -0.16024E-04 4140 0.676E-02 0.144E-02
DAV: 18 -0.776913214180E+03 0.54279E-07 -0.11415E-04 3168 0.238E-02 0.195E-02
DAV: 19 -0.776913212989E+03 0.11915E-05 -0.67290E-06 1728 0.565E-03
1286 T= 567. E= -.76892828E+03 F= -.77691321E+03 E0= -.77694133E+03 EK= 0.79849E+01 SP= 0.00E+00 SK= 0.00E+00
1287 T= 541. E= -.76853940E+03 F= -.77616165E+03 E0= -.77616165E+03 EK= 0.76222E+01 SP= 0.00E+00 SK= 0.00E+00
1288 T= 503. E= -.76890128E+03 F= -.77599157E+03 E0= -.77599157E+03 EK= 0.70903E+01 SP= 0.00E+00 SK= 0.00E+00
1289 T= 478. E= -.76902028E+03 F= -.77575348E+03 E0= -.77575348E+03 EK= 0.67332E+01 SP= 0.00E+00 SK= 0.00E+00
1290 T= 484. E= -.76888815E+03 F= -.77570783E+03 E0= -.77570783E+03 EK= 0.68197E+01 SP= 0.00E+00 SK= 0.00E+00
1291 T= 508. E= -.76870882E+03 F= -.77586940E+03 E0= -.77586940E+03 EK= 0.71606E+01 SP= 0.00E+00 SK= 0.00E+00
1292 T= 557. E= -.76847850E+03 F= -.77632251E+03 E0= -.77632251E+03 EK= 0.78440E+01 SP= 0.00E+00 SK= 0.00E+00
1293 T= 595. E= -.76823055E+03 F= -.77661766E+03 E0= -.77661766E+03 EK= 0.83871E+01 SP= 0.00E+00 SK= 0.00E+00
1294 T= 596. E= -.76841521E+03 F= -.77681899E+03 E0= -.77681899E+03 EK= 0.84038E+01 SP= 0.00E+00 SK= 0.00E+00
1295 T= 552. E= -.76878220E+03 F= -.77656026E+03 E0= -.77656026E+03 EK= 0.77781E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.759342636910E+03 0.17571E+02 -0.60933E+03 2592 0.163E+02
DAV: 2 -0.781206675954E+03 -0.21864E+02 -0.21855E+02 3168 0.270E+01
DAV: 3 -0.781436036265E+03 -0.22936E+00 -0.22933E+00 3168 0.288E+00
DAV: 4 -0.781442121511E+03 -0.60852E-02 -0.60847E-02 3168 0.428E-01 0.144E+01
DAV: 5 -0.777611591639E+03 0.38305E+01 -0.48734E+00 3132 0.593E+00 0.765E+00
DAV: 6 -0.776807660291E+03 0.80393E+00 -0.56862E+00 3168 0.584E+00 0.222E+00
DAV: 7 -0.776850437055E+03 -0.42777E-01 -0.11056E+00 3168 0.244E+00 0.216E+00
DAV: 8 -0.776841758099E+03 0.86790E-02 -0.10928E-01 3168 0.712E-01 0.134E+00
DAV: 9 -0.776826543626E+03 0.15214E-01 -0.34907E-02 3168 0.527E-01 0.732E-01
DAV: 10 -0.776813658495E+03 0.12885E-01 -0.29143E-02 3456 0.704E-01 0.346E-01
DAV: 11 -0.776812703171E+03 0.95532E-03 -0.27861E-02 3168 0.443E-01 0.246E-01
DAV: 12 -0.776811928739E+03 0.77443E-03 -0.40220E-03 3168 0.160E-01 0.161E-01
DAV: 13 -0.776811169740E+03 0.75900E-03 -0.71058E-04 3168 0.115E-01 0.973E-02
DAV: 14 -0.776810534515E+03 0.63522E-03 -0.12130E-03 3456 0.208E-01 0.333E-02
DAV: 15 -0.776810600230E+03 -0.65714E-04 -0.11650E-03 3168 0.810E-02 0.415E-02
DAV: 16 -0.776810597193E+03 0.30362E-05 -0.12110E-04 3132 0.239E-02 0.448E-02
DAV: 17 -0.776810588029E+03 0.91645E-05 -0.11470E-05 2160 0.880E-03
1296 T= 561. E= -.76891154E+03 F= -.77681059E+03 E0= -.77681450E+03 EK= 0.78990E+01 SP= 0.00E+00 SK= 0.00E+00
1297 T= 565. E= -.76901367E+03 F= -.77697049E+03 E0= -.77697049E+03 EK= 0.79568E+01 SP= 0.00E+00 SK= 0.00E+00
1298 T= 537. E= -.76903117E+03 F= -.77660030E+03 E0= -.77660030E+03 EK= 0.75691E+01 SP= 0.00E+00 SK= 0.00E+00
1299 T= 546. E= -.76891791E+03 F= -.77660601E+03 E0= -.77660601E+03 EK= 0.76881E+01 SP= 0.00E+00 SK= 0.00E+00
1300 T= 573. E= -.76855275E+03 F= -.77662297E+03 E0= -.77662297E+03 EK= 0.80702E+01 SP= 0.00E+00 SK= 0.00E+00
1301 T= 569. E= -.76811742E+03 F= -.77613080E+03 E0= -.77613080E+03 EK= 0.80134E+01 SP= 0.00E+00 SK= 0.00E+00
1302 T= 584. E= -.76770651E+03 F= -.77594013E+03 E0= -.77594013E+03 EK= 0.82336E+01 SP= 0.00E+00 SK= 0.00E+00
1303 T= 676. E= -.76728644E+03 F= -.77681074E+03 E0= -.77681074E+03 EK= 0.95243E+01 SP= 0.00E+00 SK= 0.00E+00
1304 T= 689. E= -.76699763E+03 F= -.77670218E+03 E0= -.77670218E+03 EK= 0.97046E+01 SP= 0.00E+00 SK= 0.00E+00
1305 T= 695. E= -.76715302E+03 F= -.77694335E+03 E0= -.77694335E+03 EK= 0.97903E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749391741906E+03 0.27419E+02 -0.75647E+03 2592 0.180E+02
DAV: 2 -0.781514141760E+03 -0.32122E+02 -0.32106E+02 3168 0.324E+01
DAV: 3 -0.781873115142E+03 -0.35897E+00 -0.35892E+00 3168 0.361E+00
DAV: 4 -0.781882110878E+03 -0.89957E-02 -0.89949E-02 3168 0.524E-01 0.153E+01
DAV: 5 -0.777230585588E+03 0.46515E+01 -0.59176E+00 3168 0.642E+00 0.801E+00
DAV: 6 -0.776221865840E+03 0.10087E+01 -0.65233E+00 3168 0.628E+00 0.241E+00
DAV: 7 -0.776283113879E+03 -0.61248E-01 -0.14065E+00 3168 0.276E+00 0.223E+00
DAV: 8 -0.776274042743E+03 0.90711E-02 -0.15575E-01 3168 0.767E-01 0.138E+00
DAV: 9 -0.776266883610E+03 0.71591E-02 -0.76967E-02 3168 0.584E-01 0.703E-01
DAV: 10 -0.776257831776E+03 0.90518E-02 -0.35462E-02 3636 0.641E-01 0.276E-01
DAV: 11 -0.776257290712E+03 0.54106E-03 -0.19875E-02 3168 0.312E-01 0.165E-01
DAV: 12 -0.776256850568E+03 0.44014E-03 -0.24709E-03 3168 0.123E-01 0.112E-01
DAV: 13 -0.776256071420E+03 0.77915E-03 -0.89495E-04 3744 0.118E-01 0.783E-02
DAV: 14 -0.776255498751E+03 0.57267E-03 -0.24449E-03 3960 0.185E-01 0.754E-02
DAV: 15 -0.776255474486E+03 0.24264E-04 -0.10835E-03 3096 0.577E-02 0.410E-02
DAV: 16 -0.776255436933E+03 0.37554E-04 -0.12051E-04 3168 0.342E-02 0.215E-02
DAV: 17 -0.776255423905E+03 0.13028E-04 -0.42838E-05 2952 0.259E-02 0.118E-02
DAV: 18 -0.776255419275E+03 0.46299E-05 -0.16436E-05 2340 0.203E-02
1306 T= 624. E= -.76746130E+03 F= -.77625542E+03 E0= -.77627276E+03 EK= 0.87941E+01 SP= 0.00E+00 SK= 0.00E+00
1307 T= 613. E= -.76733084E+03 F= -.77596135E+03 E0= -.77596135E+03 EK= 0.86305E+01 SP= 0.00E+00 SK= 0.00E+00
1308 T= 610. E= -.76742245E+03 F= -.77602381E+03 E0= -.77602381E+03 EK= 0.86014E+01 SP= 0.00E+00 SK= 0.00E+00
1309 T= 607. E= -.76753654E+03 F= -.77608731E+03 E0= -.77608731E+03 EK= 0.85508E+01 SP= 0.00E+00 SK= 0.00E+00
1310 T= 635. E= -.76789364E+03 F= -.77683922E+03 E0= -.77683922E+03 EK= 0.89456E+01 SP= 0.00E+00 SK= 0.00E+00
1311 T= 651. E= -.76795191E+03 F= -.77711949E+03 E0= -.77711949E+03 EK= 0.91676E+01 SP= 0.00E+00 SK= 0.00E+00
1312 T= 648. E= -.76793279E+03 F= -.77705778E+03 E0= -.77705778E+03 EK= 0.91250E+01 SP= 0.00E+00 SK= 0.00E+00
1313 T= 639. E= -.76815165E+03 F= -.77715247E+03 E0= -.77715247E+03 EK= 0.90008E+01 SP= 0.00E+00 SK= 0.00E+00
1314 T= 614. E= -.76844793E+03 F= -.77710311E+03 E0= -.77710311E+03 EK= 0.86552E+01 SP= 0.00E+00 SK= 0.00E+00
1315 T= 603. E= -.76880952E+03 F= -.77730235E+03 E0= -.77730235E+03 EK= 0.84928E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751599716329E+03 0.24656E+02 -0.80543E+03 2592 0.186E+02
DAV: 2 -0.783913972230E+03 -0.32314E+02 -0.32296E+02 3168 0.326E+01
DAV: 3 -0.784270198226E+03 -0.35623E+00 -0.35616E+00 3168 0.362E+00
DAV: 4 -0.784279526866E+03 -0.93286E-02 -0.93275E-02 3168 0.523E-01 0.157E+01
DAV: 5 -0.778840091806E+03 0.54394E+01 -0.62201E+00 3096 0.695E+00 0.829E+00
DAV: 6 -0.777561842937E+03 0.12782E+01 -0.81728E+00 3168 0.730E+00 0.271E+00
DAV: 7 -0.777617310280E+03 -0.55467E-01 -0.18926E+00 3096 0.295E+00 0.261E+00
DAV: 8 -0.777588914868E+03 0.28395E-01 -0.14813E-01 3168 0.861E-01 0.172E+00
DAV: 9 -0.777585459327E+03 0.34555E-02 -0.20848E-01 3456 0.752E-01 0.144E+00
DAV: 10 -0.777566094536E+03 0.19365E-01 -0.17577E-01 3384 0.477E-01 0.619E-01
DAV: 11 -0.777558726507E+03 0.73680E-02 -0.55959E-02 3420 0.656E-01 0.379E-01
DAV: 12 -0.777557822377E+03 0.90413E-03 -0.36466E-02 3420 0.357E-01 0.300E-01
DAV: 13 -0.777557087363E+03 0.73501E-03 -0.55171E-03 3240 0.171E-01 0.189E-01
DAV: 14 -0.777556438003E+03 0.64936E-03 -0.10318E-03 3168 0.101E-01 0.146E-01
DAV: 15 -0.777555813369E+03 0.62463E-03 -0.26962E-03 3852 0.184E-01 0.691E-02
DAV: 16 -0.777555742806E+03 0.70564E-04 -0.10037E-03 3348 0.942E-02 0.354E-02
DAV: 17 -0.777555740755E+03 0.20509E-05 -0.44158E-04 3168 0.572E-02 0.326E-02
DAV: 18 -0.777555731492E+03 0.92630E-05 -0.50740E-05 2988 0.195E-02
1316 T= 607. E= -.76899821E+03 F= -.77755573E+03 E0= -.77757544E+03 EK= 0.85575E+01 SP= 0.00E+00 SK= 0.00E+00
1317 T= 629. E= -.76841292E+03 F= -.77727061E+03 E0= -.77727061E+03 EK= 0.88577E+01 SP= 0.00E+00 SK= 0.00E+00
1318 T= 628. E= -.76844424E+03 F= -.77728643E+03 E0= -.77728643E+03 EK= 0.88422E+01 SP= 0.00E+00 SK= 0.00E+00
1319 T= 588. E= -.76861907E+03 F= -.77690253E+03 E0= -.77690253E+03 EK= 0.82835E+01 SP= 0.00E+00 SK= 0.00E+00
1320 T= 567. E= -.76880253E+03 F= -.77679113E+03 E0= -.77679113E+03 EK= 0.79886E+01 SP= 0.00E+00 SK= 0.00E+00
1321 T= 565. E= -.76880314E+03 F= -.77676328E+03 E0= -.77676328E+03 EK= 0.79601E+01 SP= 0.00E+00 SK= 0.00E+00
1322 T= 573. E= -.76887936E+03 F= -.77695543E+03 E0= -.77695543E+03 EK= 0.80761E+01 SP= 0.00E+00 SK= 0.00E+00
1323 T= 586. E= -.76900486E+03 F= -.77725642E+03 E0= -.77725642E+03 EK= 0.82516E+01 SP= 0.00E+00 SK= 0.00E+00
1324 T= 583. E= -.76900033E+03 F= -.77722138E+03 E0= -.77722138E+03 EK= 0.82210E+01 SP= 0.00E+00 SK= 0.00E+00
1325 T= 605. E= -.76876475E+03 F= -.77729337E+03 E0= -.77729337E+03 EK= 0.85286E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756974186634E+03 0.20582E+02 -0.66382E+03 2592 0.169E+02
DAV: 2 -0.782153414537E+03 -0.25179E+02 -0.25166E+02 3168 0.289E+01
DAV: 3 -0.782431100054E+03 -0.27769E+00 -0.27763E+00 3168 0.317E+00
DAV: 4 -0.782438814391E+03 -0.77143E-02 -0.77131E-02 3168 0.473E-01 0.145E+01
DAV: 5 -0.778035079361E+03 0.44037E+01 -0.51410E+00 3060 0.598E+00 0.760E+00
DAV: 6 -0.776980508846E+03 0.10546E+01 -0.62478E+00 3168 0.576E+00 0.232E+00
DAV: 7 -0.777025587320E+03 -0.45078E-01 -0.10842E+00 3168 0.230E+00 0.214E+00
DAV: 8 -0.777013543781E+03 0.12044E-01 -0.15456E-01 2880 0.779E-01 0.146E+00
DAV: 9 -0.777017840794E+03 -0.42970E-02 -0.17277E-01 3636 0.655E-01 0.101E+00
DAV: 10 -0.776996231550E+03 0.21609E-01 -0.32162E-02 3636 0.591E-01 0.419E-01
DAV: 11 -0.776995353837E+03 0.87771E-03 -0.32061E-02 3168 0.428E-01 0.259E-01
DAV: 12 -0.776995268052E+03 0.85784E-04 -0.14388E-02 3492 0.216E-01 0.194E-01
DAV: 13 -0.776995128409E+03 0.13964E-03 -0.55087E-03 3528 0.103E-01 0.145E-01
DAV: 14 -0.776995061135E+03 0.67274E-04 -0.44808E-03 3996 0.106E-01 0.166E-01
DAV: 15 -0.776994792269E+03 0.26887E-03 -0.38724E-03 3852 0.918E-02 0.701E-02
DAV: 16 -0.776994719805E+03 0.72464E-04 -0.58209E-04 3240 0.580E-02 0.540E-02
DAV: 17 -0.776994700140E+03 0.19665E-04 -0.19115E-04 2988 0.269E-02 0.211E-02
DAV: 18 -0.776994699096E+03 0.10445E-05 -0.10944E-05 2340 0.913E-03
1326 T= 585. E= -.76875010E+03 F= -.77699470E+03 E0= -.77700789E+03 EK= 0.82446E+01 SP= 0.00E+00 SK= 0.00E+00
1327 T= 557. E= -.76890714E+03 F= -.77675619E+03 E0= -.77675619E+03 EK= 0.78490E+01 SP= 0.00E+00 SK= 0.00E+00
1328 T= 574. E= -.76875202E+03 F= -.77683761E+03 E0= -.77683761E+03 EK= 0.80856E+01 SP= 0.00E+00 SK= 0.00E+00
1329 T= 549. E= -.76880302E+03 F= -.77653428E+03 E0= -.77653428E+03 EK= 0.77313E+01 SP= 0.00E+00 SK= 0.00E+00
1330 T= 544. E= -.76897743E+03 F= -.77664453E+03 E0= -.77664453E+03 EK= 0.76671E+01 SP= 0.00E+00 SK= 0.00E+00
1331 T= 544. E= -.76894321E+03 F= -.77660643E+03 E0= -.77660643E+03 EK= 0.76632E+01 SP= 0.00E+00 SK= 0.00E+00
1332 T= 560. E= -.76906789E+03 F= -.77696394E+03 E0= -.77696394E+03 EK= 0.78960E+01 SP= 0.00E+00 SK= 0.00E+00
1333 T= 540. E= -.76926930E+03 F= -.77688133E+03 E0= -.77688133E+03 EK= 0.76120E+01 SP= 0.00E+00 SK= 0.00E+00
1334 T= 517. E= -.76973494E+03 F= -.77702067E+03 E0= -.77702067E+03 EK= 0.72857E+01 SP= 0.00E+00 SK= 0.00E+00
1335 T= 539. E= -.76989894E+03 F= -.77749901E+03 E0= -.77749901E+03 EK= 0.76001E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.760412887334E+03 0.16582E+02 -0.62304E+03 2592 0.164E+02
DAV: 2 -0.782942944136E+03 -0.22530E+02 -0.22519E+02 3168 0.273E+01
DAV: 3 -0.783182331898E+03 -0.23939E+00 -0.23935E+00 3168 0.295E+00
DAV: 4 -0.783188808903E+03 -0.64770E-02 -0.64763E-02 3168 0.435E-01 0.142E+01
DAV: 5 -0.779294741203E+03 0.38941E+01 -0.51464E+00 3096 0.575E+00 0.756E+00
DAV: 6 -0.778298888918E+03 0.99585E+00 -0.54706E+00 3168 0.593E+00 0.228E+00
DAV: 7 -0.778350824244E+03 -0.51935E-01 -0.13179E+00 3168 0.247E+00 0.212E+00
DAV: 8 -0.778330946576E+03 0.19878E-01 -0.13914E-01 3168 0.778E-01 0.142E+00
DAV: 9 -0.778324604166E+03 0.63424E-02 -0.96503E-02 3096 0.599E-01 0.953E-01
DAV: 10 -0.778311054286E+03 0.13550E-01 -0.40808E-02 3348 0.510E-01 0.448E-01
DAV: 11 -0.778307777478E+03 0.32768E-02 -0.30153E-02 3168 0.429E-01 0.292E-01
DAV: 12 -0.778307166391E+03 0.61109E-03 -0.11842E-02 3168 0.230E-01 0.167E-01
DAV: 13 -0.778306845589E+03 0.32080E-03 -0.14777E-03 3168 0.110E-01 0.104E-01
DAV: 14 -0.778306447455E+03 0.39813E-03 -0.42401E-04 3708 0.118E-01 0.485E-02
DAV: 15 -0.778306215536E+03 0.23192E-03 -0.45342E-04 3276 0.123E-01 0.255E-02
DAV: 16 -0.778306217203E+03 -0.16678E-05 -0.45806E-04 3204 0.615E-02 0.214E-02
DAV: 17 -0.778306217716E+03 -0.51316E-06 -0.62355E-05 2952 0.160E-02
1336 T= 569. E= -.77029134E+03 F= -.77830622E+03 E0= -.77833140E+03 EK= 0.80149E+01 SP= 0.00E+00 SK= 0.00E+00
1337 T= 573. E= -.77006535E+03 F= -.77813821E+03 E0= -.77813821E+03 EK= 0.80729E+01 SP= 0.00E+00 SK= 0.00E+00
1338 T= 549. E= -.77027249E+03 F= -.77801453E+03 E0= -.77801453E+03 EK= 0.77420E+01 SP= 0.00E+00 SK= 0.00E+00
1339 T= 550. E= -.77016699E+03 F= -.77790939E+03 E0= -.77790939E+03 EK= 0.77424E+01 SP= 0.00E+00 SK= 0.00E+00
1340 T= 551. E= -.76948130E+03 F= -.77725114E+03 E0= -.77725114E+03 EK= 0.77698E+01 SP= 0.00E+00 SK= 0.00E+00
1341 T= 569. E= -.76897340E+03 F= -.77698547E+03 E0= -.77698547E+03 EK= 0.80121E+01 SP= 0.00E+00 SK= 0.00E+00
1342 T= 548. E= -.76861626E+03 F= -.77634102E+03 E0= -.77634102E+03 EK= 0.77248E+01 SP= 0.00E+00 SK= 0.00E+00
1343 T= 524. E= -.76856467E+03 F= -.77594700E+03 E0= -.77594700E+03 EK= 0.73823E+01 SP= 0.00E+00 SK= 0.00E+00
1344 T= 552. E= -.76871015E+03 F= -.77649307E+03 E0= -.77649307E+03 EK= 0.77829E+01 SP= 0.00E+00 SK= 0.00E+00
1345 T= 548. E= -.76838491E+03 F= -.77609970E+03 E0= -.77609970E+03 EK= 0.77148E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758549697622E+03 0.19757E+02 -0.63227E+03 2592 0.165E+02
DAV: 2 -0.782279464261E+03 -0.23730E+02 -0.23717E+02 3204 0.279E+01
DAV: 3 -0.782525050689E+03 -0.24559E+00 -0.24555E+00 3132 0.299E+00
DAV: 4 -0.782531232425E+03 -0.61817E-02 -0.61810E-02 3204 0.433E-01 0.140E+01
DAV: 5 -0.778640446086E+03 0.38908E+01 -0.48736E+00 3168 0.584E+00 0.745E+00
DAV: 6 -0.777815067569E+03 0.82538E+00 -0.67500E+00 3168 0.580E+00 0.264E+00
DAV: 7 -0.777796292151E+03 0.18775E-01 -0.11024E+00 3384 0.243E+00 0.238E+00
DAV: 8 -0.777772566807E+03 0.23725E-01 -0.28383E-01 2880 0.966E-01 0.154E+00
DAV: 9 -0.777781813519E+03 -0.92467E-02 -0.26872E-01 3528 0.752E-01 0.126E+00
DAV: 10 -0.777760643500E+03 0.21170E-01 -0.91246E-02 3528 0.582E-01 0.392E-01
DAV: 11 -0.777759810575E+03 0.83293E-03 -0.20135E-02 3168 0.384E-01 0.277E-01
DAV: 12 -0.777759720454E+03 0.90120E-04 -0.19257E-02 3276 0.260E-01 0.250E-01
DAV: 13 -0.777759350715E+03 0.36974E-03 -0.95221E-03 3420 0.138E-01 0.202E-01
DAV: 14 -0.777759013392E+03 0.33732E-03 -0.34282E-03 3600 0.854E-02 0.103E-01
DAV: 15 -0.777758644651E+03 0.36874E-03 -0.52523E-04 3204 0.127E-01 0.643E-02
DAV: 16 -0.777758517819E+03 0.12683E-03 -0.46286E-04 3492 0.849E-02 0.516E-02
DAV: 17 -0.777758476912E+03 0.40907E-04 -0.33175E-04 3168 0.540E-02 0.196E-02
DAV: 18 -0.777758471104E+03 0.58084E-05 -0.66176E-05 2988 0.259E-02
1346 T= 607. E= -.76920606E+03 F= -.77775847E+03 E0= -.77779341E+03 EK= 0.85524E+01 SP= 0.00E+00 SK= 0.00E+00
1347 T= 564. E= -.76902936E+03 F= -.77697993E+03 E0= -.77697993E+03 EK= 0.79506E+01 SP= 0.00E+00 SK= 0.00E+00
1348 T= 539. E= -.76920796E+03 F= -.77680314E+03 E0= -.77680314E+03 EK= 0.75952E+01 SP= 0.00E+00 SK= 0.00E+00
1349 T= 534. E= -.76947378E+03 F= -.77699870E+03 E0= -.77699870E+03 EK= 0.75249E+01 SP= 0.00E+00 SK= 0.00E+00
1350 T= 513. E= -.76916011E+03 F= -.77639275E+03 E0= -.77639275E+03 EK= 0.72326E+01 SP= 0.00E+00 SK= 0.00E+00
1351 T= 516. E= -.76957151E+03 F= -.77683542E+03 E0= -.77683542E+03 EK= 0.72639E+01 SP= 0.00E+00 SK= 0.00E+00
1352 T= 481. E= -.76938191E+03 F= -.77615960E+03 E0= -.77615960E+03 EK= 0.67777E+01 SP= 0.00E+00 SK= 0.00E+00
1353 T= 524. E= -.76953621E+03 F= -.77691502E+03 E0= -.77691502E+03 EK= 0.73788E+01 SP= 0.00E+00 SK= 0.00E+00
1354 T= 520. E= -.76903555E+03 F= -.77636346E+03 E0= -.77636346E+03 EK= 0.73279E+01 SP= 0.00E+00 SK= 0.00E+00
1355 T= 546. E= -.76949018E+03 F= -.77717696E+03 E0= -.77717696E+03 EK= 0.76868E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.760752903364E+03 0.17006E+02 -0.55967E+03 2592 0.156E+02
DAV: 2 -0.781049774549E+03 -0.20297E+02 -0.20289E+02 3168 0.259E+01
DAV: 3 -0.781267030068E+03 -0.21726E+00 -0.21722E+00 3168 0.282E+00
DAV: 4 -0.781272931230E+03 -0.59012E-02 -0.59006E-02 3168 0.415E-01 0.139E+01
DAV: 5 -0.777605365683E+03 0.36676E+01 -0.46381E+00 3024 0.603E+00 0.731E+00
DAV: 6 -0.776832981575E+03 0.77238E+00 -0.56855E+00 3168 0.584E+00 0.238E+00
DAV: 7 -0.776864696507E+03 -0.31715E-01 -0.98376E-01 3204 0.224E+00 0.220E+00
DAV: 8 -0.776851699520E+03 0.12997E-01 -0.15028E-01 3096 0.799E-01 0.133E+00
DAV: 9 -0.776856972469E+03 -0.52729E-02 -0.12970E-01 3312 0.645E-01 0.919E-01
DAV: 10 -0.776844658838E+03 0.12314E-01 -0.26630E-02 3852 0.437E-01 0.395E-01
DAV: 11 -0.776844003445E+03 0.65539E-03 -0.37190E-02 3204 0.363E-01 0.333E-01
DAV: 12 -0.776843001229E+03 0.10022E-02 -0.12975E-02 3420 0.186E-01 0.137E-01
DAV: 13 -0.776842968889E+03 0.32340E-04 -0.77790E-04 3060 0.678E-02 0.905E-02
DAV: 14 -0.776842791334E+03 0.17756E-03 -0.26290E-04 3816 0.870E-02 0.346E-02
DAV: 15 -0.776842665996E+03 0.12534E-03 -0.21344E-04 3384 0.960E-02 0.207E-02
DAV: 16 -0.776842646535E+03 0.19462E-04 -0.23311E-04 3168 0.499E-02 0.177E-02
DAV: 17 -0.776842635325E+03 0.11210E-04 -0.42148E-05 2988 0.194E-02 0.153E-02
DAV: 18 -0.776842620179E+03 0.15146E-04 -0.32730E-06 2160 0.170E-02 0.121E-02
DAV: 19 -0.776842589084E+03 0.31095E-04 -0.33480E-05 3060 0.410E-02 0.144E-02
DAV: 20 -0.776842579698E+03 0.93860E-05 -0.55267E-05 3024 0.240E-02
1356 T= 538. E= -.76925752E+03 F= -.77684258E+03 E0= -.77686523E+03 EK= 0.75851E+01 SP= 0.00E+00 SK= 0.00E+00
1357 T= 609. E= -.76851596E+03 F= -.77709513E+03 E0= -.77709513E+03 EK= 0.85792E+01 SP= 0.00E+00 SK= 0.00E+00
1358 T= 602. E= -.76864202E+03 F= -.77712689E+03 E0= -.77712689E+03 EK= 0.84849E+01 SP= 0.00E+00 SK= 0.00E+00
1359 T= 591. E= -.76880480E+03 F= -.77712811E+03 E0= -.77712811E+03 EK= 0.83233E+01 SP= 0.00E+00 SK= 0.00E+00
1360 T= 600. E= -.76879506E+03 F= -.77724244E+03 E0= -.77724244E+03 EK= 0.84474E+01 SP= 0.00E+00 SK= 0.00E+00
1361 T= 573. E= -.76898818E+03 F= -.77706028E+03 E0= -.77706028E+03 EK= 0.80721E+01 SP= 0.00E+00 SK= 0.00E+00
1362 T= 534. E= -.76902318E+03 F= -.77654539E+03 E0= -.77654539E+03 EK= 0.75222E+01 SP= 0.00E+00 SK= 0.00E+00
1363 T= 535. E= -.76897877E+03 F= -.77651402E+03 E0= -.77651402E+03 EK= 0.75352E+01 SP= 0.00E+00 SK= 0.00E+00
1364 T= 527. E= -.76868768E+03 F= -.77610779E+03 E0= -.77610779E+03 EK= 0.74201E+01 SP= 0.00E+00 SK= 0.00E+00
1365 T= 521. E= -.76863404E+03 F= -.77598108E+03 E0= -.77598108E+03 EK= 0.73470E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754115898819E+03 0.22727E+02 -0.69556E+03 2592 0.173E+02
DAV: 2 -0.781424677352E+03 -0.27309E+02 -0.27294E+02 3168 0.303E+01
DAV: 3 -0.781729131212E+03 -0.30445E+00 -0.30440E+00 3168 0.330E+00
DAV: 4 -0.781736966453E+03 -0.78352E-02 -0.78343E-02 3168 0.491E-01 0.153E+01
DAV: 5 -0.777271830095E+03 0.44651E+01 -0.60979E+00 3132 0.664E+00 0.797E+00
DAV: 6 -0.776388185556E+03 0.88364E+00 -0.59695E+00 3168 0.585E+00 0.252E+00
DAV: 7 -0.776423450112E+03 -0.35265E-01 -0.11772E+00 3168 0.281E+00 0.197E+00
DAV: 8 -0.776421436870E+03 0.20132E-02 -0.13673E-01 3168 0.860E-01 0.956E-01
DAV: 9 -0.776413165820E+03 0.82711E-02 -0.27574E-02 3168 0.460E-01 0.421E-01
DAV: 10 -0.776410787953E+03 0.23779E-02 -0.81150E-03 3276 0.421E-01 0.169E-01
DAV: 11 -0.776410874354E+03 -0.86401E-04 -0.10168E-02 3168 0.256E-01 0.146E-01
DAV: 12 -0.776410695262E+03 0.17909E-03 -0.93545E-04 3168 0.684E-02 0.111E-01
DAV: 13 -0.776410378235E+03 0.31703E-03 -0.30330E-04 3168 0.799E-02 0.503E-02
DAV: 14 -0.776410169085E+03 0.20915E-03 -0.78835E-04 3276 0.131E-01 0.685E-02
DAV: 15 -0.776410134189E+03 0.34896E-04 -0.47305E-04 3168 0.600E-02 0.286E-02
DAV: 16 -0.776410128834E+03 0.53553E-05 -0.11737E-04 3168 0.253E-02 0.158E-02
DAV: 17 -0.776410118336E+03 0.10499E-04 -0.72930E-06 2160 0.144E-02 0.105E-02
DAV: 18 -0.776410092895E+03 0.25440E-04 -0.46906E-05 2952 0.375E-02 0.945E-03
DAV: 19 -0.776410092108E+03 0.78687E-06 -0.41936E-05 3096 0.129E-02
1366 T= 540. E= -.76879541E+03 F= -.77641009E+03 E0= -.77641631E+03 EK= 0.76147E+01 SP= 0.00E+00 SK= 0.00E+00
1367 T= 535. E= -.76876094E+03 F= -.77630091E+03 E0= -.77630091E+03 EK= 0.75400E+01 SP= 0.00E+00 SK= 0.00E+00
1368 T= 517. E= -.76868746E+03 F= -.77597418E+03 E0= -.77597418E+03 EK= 0.72867E+01 SP= 0.00E+00 SK= 0.00E+00
1369 T= 559. E= -.76900538E+03 F= -.77687994E+03 E0= -.77687994E+03 EK= 0.78746E+01 SP= 0.00E+00 SK= 0.00E+00
1370 T= 544. E= -.76897130E+03 F= -.77663069E+03 E0= -.77663069E+03 EK= 0.76594E+01 SP= 0.00E+00 SK= 0.00E+00
1371 T= 560. E= -.76912106E+03 F= -.77701078E+03 E0= -.77701078E+03 EK= 0.78897E+01 SP= 0.00E+00 SK= 0.00E+00
1372 T= 559. E= -.76872591E+03 F= -.77659524E+03 E0= -.77659524E+03 EK= 0.78693E+01 SP= 0.00E+00 SK= 0.00E+00
1373 T= 522. E= -.76896789E+03 F= -.77632281E+03 E0= -.77632281E+03 EK= 0.73549E+01 SP= 0.00E+00 SK= 0.00E+00
1374 T= 517. E= -.76919767E+03 F= -.77648303E+03 E0= -.77648303E+03 EK= 0.72854E+01 SP= 0.00E+00 SK= 0.00E+00
1375 T= 561. E= -.76857423E+03 F= -.77647818E+03 E0= -.77647818E+03 EK= 0.79040E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758525760021E+03 0.17884E+02 -0.64695E+03 2592 0.167E+02
DAV: 2 -0.782147327535E+03 -0.23622E+02 -0.23610E+02 3168 0.281E+01
DAV: 3 -0.782396837715E+03 -0.24951E+00 -0.24947E+00 3168 0.300E+00
DAV: 4 -0.782403549568E+03 -0.67119E-02 -0.67111E-02 3168 0.447E-01 0.153E+01
DAV: 5 -0.778204061457E+03 0.41995E+01 -0.52982E+00 3060 0.627E+00 0.798E+00
DAV: 6 -0.777348091886E+03 0.85597E+00 -0.60881E+00 3168 0.600E+00 0.247E+00
DAV: 7 -0.777378156213E+03 -0.30064E-01 -0.12547E+00 3096 0.259E+00 0.233E+00
DAV: 8 -0.777368646680E+03 0.95095E-02 -0.24864E-01 2916 0.855E-01 0.152E+00
DAV: 9 -0.777366044724E+03 0.26020E-02 -0.17735E-01 3456 0.640E-01 0.898E-01
DAV: 10 -0.777358188305E+03 0.78564E-02 -0.55337E-02 3636 0.537E-01 0.443E-01
DAV: 11 -0.777356403540E+03 0.17848E-02 -0.23555E-02 3456 0.310E-01 0.146E-01
DAV: 12 -0.777356212653E+03 0.19089E-03 -0.31931E-03 3168 0.147E-01 0.111E-01
DAV: 13 -0.777356132335E+03 0.80318E-04 -0.72385E-04 3168 0.615E-02 0.739E-02
DAV: 14 -0.777355988495E+03 0.14384E-03 -0.41664E-04 3204 0.693E-02 0.397E-02
DAV: 15 -0.777355908983E+03 0.79512E-04 -0.21572E-04 3384 0.581E-02 0.230E-02
DAV: 16 -0.777355892353E+03 0.16630E-04 -0.14732E-04 3240 0.378E-02 0.166E-02
DAV: 17 -0.777355890415E+03 0.19379E-05 -0.45085E-05 2952 0.172E-02
1376 T= 629. E= -.76849125E+03 F= -.77735589E+03 E0= -.77737779E+03 EK= 0.88646E+01 SP= 0.00E+00 SK= 0.00E+00
1377 T= 637. E= -.76787023E+03 F= -.77683827E+03 E0= -.77683827E+03 EK= 0.89680E+01 SP= 0.00E+00 SK= 0.00E+00
1378 T= 640. E= -.76802590E+03 F= -.77704125E+03 E0= -.77704125E+03 EK= 0.90154E+01 SP= 0.00E+00 SK= 0.00E+00
1379 T= 608. E= -.76792273E+03 F= -.77648970E+03 E0= -.77648970E+03 EK= 0.85670E+01 SP= 0.00E+00 SK= 0.00E+00
1380 T= 640. E= -.76832871E+03 F= -.77734579E+03 E0= -.77734579E+03 EK= 0.90171E+01 SP= 0.00E+00 SK= 0.00E+00
1381 T= 618. E= -.76799789E+03 F= -.77670369E+03 E0= -.77670369E+03 EK= 0.87058E+01 SP= 0.00E+00 SK= 0.00E+00
1382 T= 622. E= -.76845062E+03 F= -.77720794E+03 E0= -.77720794E+03 EK= 0.87573E+01 SP= 0.00E+00 SK= 0.00E+00
1383 T= 566. E= -.76886540E+03 F= -.77684260E+03 E0= -.77684260E+03 EK= 0.79772E+01 SP= 0.00E+00 SK= 0.00E+00
1384 T= 508. E= -.76934221E+03 F= -.77650318E+03 E0= -.77650318E+03 EK= 0.71610E+01 SP= 0.00E+00 SK= 0.00E+00
1385 T= 473. E= -.76934098E+03 F= -.77600356E+03 E0= -.77600356E+03 EK= 0.66626E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750100353715E+03 0.27256E+02 -0.77191E+03 2592 0.182E+02
DAV: 2 -0.782309853441E+03 -0.32209E+02 -0.32189E+02 3168 0.326E+01
DAV: 3 -0.782674278944E+03 -0.36443E+00 -0.36435E+00 3168 0.364E+00
DAV: 4 -0.782683660634E+03 -0.93817E-02 -0.93805E-02 3168 0.533E-01 0.158E+01
DAV: 5 -0.777693183895E+03 0.49905E+01 -0.71288E+00 3060 0.684E+00 0.818E+00
DAV: 6 -0.776600469560E+03 0.10927E+01 -0.64130E+00 3168 0.604E+00 0.271E+00
DAV: 7 -0.776664046810E+03 -0.63577E-01 -0.11682E+00 3168 0.248E+00 0.230E+00
DAV: 8 -0.776658512751E+03 0.55341E-02 -0.13815E-01 3168 0.766E-01 0.140E+00
DAV: 9 -0.776658867646E+03 -0.35490E-03 -0.81471E-02 3168 0.500E-01 0.730E-01
DAV: 10 -0.776650615680E+03 0.82520E-02 -0.31961E-02 3456 0.447E-01 0.282E-01
DAV: 11 -0.776649901760E+03 0.71392E-03 -0.11758E-02 3168 0.247E-01 0.141E-01
DAV: 12 -0.776649811110E+03 0.90650E-04 -0.19909E-03 3168 0.113E-01 0.975E-02
DAV: 13 -0.776649697378E+03 0.11373E-03 -0.41646E-04 3168 0.610E-02 0.521E-02
DAV: 14 -0.776649584880E+03 0.11250E-03 -0.20453E-04 3240 0.686E-02 0.207E-02
DAV: 15 -0.776649548657E+03 0.36222E-04 -0.18908E-04 3276 0.459E-02 0.145E-02
DAV: 16 -0.776649544757E+03 0.39009E-05 -0.61882E-05 3168 0.230E-02
1386 T= 477. E= -.76993309E+03 F= -.77664954E+03 E0= -.77666931E+03 EK= 0.67165E+01 SP= 0.00E+00 SK= 0.00E+00
1387 T= 512. E= -.76881490E+03 F= -.77602741E+03 E0= -.77602741E+03 EK= 0.72125E+01 SP= 0.00E+00 SK= 0.00E+00
1388 T= 581. E= -.76841807E+03 F= -.77659862E+03 E0= -.77659862E+03 EK= 0.81805E+01 SP= 0.00E+00 SK= 0.00E+00
1389 T= 577. E= -.76838445E+03 F= -.77651258E+03 E0= -.77651258E+03 EK= 0.81281E+01 SP= 0.00E+00 SK= 0.00E+00
1390 T= 567. E= -.76856072E+03 F= -.77655505E+03 E0= -.77655505E+03 EK= 0.79943E+01 SP= 0.00E+00 SK= 0.00E+00
1391 T= 538. E= -.76830531E+03 F= -.77588019E+03 E0= -.77588019E+03 EK= 0.75749E+01 SP= 0.00E+00 SK= 0.00E+00
1392 T= 523. E= -.76842319E+03 F= -.77579183E+03 E0= -.77579183E+03 EK= 0.73686E+01 SP= 0.00E+00 SK= 0.00E+00
1393 T= 541. E= -.76834733E+03 F= -.77596333E+03 E0= -.77596333E+03 EK= 0.76160E+01 SP= 0.00E+00 SK= 0.00E+00
1394 T= 572. E= -.76859896E+03 F= -.77665342E+03 E0= -.77665342E+03 EK= 0.80545E+01 SP= 0.00E+00 SK= 0.00E+00
1395 T= 576. E= -.76851389E+03 F= -.77662770E+03 E0= -.77662770E+03 EK= 0.81138E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.759269249133E+03 0.17380E+02 -0.60750E+03 2592 0.162E+02
DAV: 2 -0.781797941119E+03 -0.22529E+02 -0.22518E+02 3168 0.272E+01
DAV: 3 -0.782040115851E+03 -0.24217E+00 -0.24213E+00 3168 0.299E+00
DAV: 4 -0.782046702948E+03 -0.65871E-02 -0.65864E-02 3168 0.438E-01 0.149E+01
DAV: 5 -0.777984540001E+03 0.40622E+01 -0.53785E+00 3060 0.605E+00 0.778E+00
DAV: 6 -0.777162106677E+03 0.82243E+00 -0.51996E+00 3168 0.553E+00 0.246E+00
DAV: 7 -0.777219885909E+03 -0.57779E-01 -0.11418E+00 3168 0.247E+00 0.205E+00
DAV: 8 -0.777212982539E+03 0.69034E-02 -0.17576E-01 3240 0.865E-01 0.120E+00
DAV: 9 -0.777206059627E+03 0.69229E-02 -0.10888E-01 3240 0.589E-01 0.687E-01
DAV: 10 -0.777200644406E+03 0.54152E-02 -0.37881E-02 3240 0.380E-01 0.233E-01
DAV: 11 -0.777199795380E+03 0.84903E-03 -0.10641E-02 3492 0.286E-01 0.149E-01
DAV: 12 -0.777199571527E+03 0.22385E-03 -0.38235E-03 3168 0.150E-01 0.112E-01
DAV: 13 -0.777199393899E+03 0.17763E-03 -0.47672E-04 3168 0.591E-02 0.760E-02
DAV: 14 -0.777198937456E+03 0.45644E-03 -0.49142E-04 3564 0.134E-01 0.374E-02
DAV: 15 -0.777198822420E+03 0.11504E-03 -0.52394E-04 3384 0.832E-02 0.308E-02
DAV: 16 -0.777198804516E+03 0.17904E-04 -0.27063E-04 3132 0.486E-02 0.185E-02
DAV: 17 -0.777198789073E+03 0.15442E-04 -0.26368E-05 2484 0.206E-02 0.113E-02
DAV: 18 -0.777198778685E+03 0.10389E-04 -0.26045E-05 2880 0.256E-02 0.552E-03
DAV: 19 -0.777198779140E+03 -0.45489E-06 -0.19267E-05 2448 0.108E-02
1396 T= 577. E= -.76906781E+03 F= -.77719878E+03 E0= -.77723447E+03 EK= 0.81310E+01 SP= 0.00E+00 SK= 0.00E+00
1397 T= 581. E= -.76883284E+03 F= -.77702128E+03 E0= -.77702128E+03 EK= 0.81884E+01 SP= 0.00E+00 SK= 0.00E+00
1398 T= 627. E= -.76857378E+03 F= -.77740872E+03 E0= -.77740872E+03 EK= 0.88349E+01 SP= 0.00E+00 SK= 0.00E+00
1399 T= 642. E= -.76819056E+03 F= -.77723670E+03 E0= -.77723670E+03 EK= 0.90461E+01 SP= 0.00E+00 SK= 0.00E+00
1400 T= 588. E= -.76853507E+03 F= -.77681935E+03 E0= -.77681935E+03 EK= 0.82843E+01 SP= 0.00E+00 SK= 0.00E+00
1401 T= 547. E= -.76891975E+03 F= -.77662252E+03 E0= -.77662252E+03 EK= 0.77028E+01 SP= 0.00E+00 SK= 0.00E+00
1402 T= 504. E= -.76883717E+03 F= -.77593463E+03 E0= -.77593463E+03 EK= 0.70975E+01 SP= 0.00E+00 SK= 0.00E+00
1403 T= 477. E= -.76884914E+03 F= -.77557596E+03 E0= -.77557596E+03 EK= 0.67268E+01 SP= 0.00E+00 SK= 0.00E+00
1404 T= 499. E= -.76869132E+03 F= -.77572291E+03 E0= -.77572291E+03 EK= 0.70316E+01 SP= 0.00E+00 SK= 0.00E+00
1405 T= 495. E= -.76904093E+03 F= -.77600999E+03 E0= -.77600999E+03 EK= 0.69691E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756209449769E+03 0.20989E+02 -0.65625E+03 2592 0.169E+02
DAV: 2 -0.781220724027E+03 -0.25011E+02 -0.24998E+02 3168 0.288E+01
DAV: 3 -0.781496824619E+03 -0.27610E+00 -0.27605E+00 3168 0.317E+00
DAV: 4 -0.781504341130E+03 -0.75165E-02 -0.75156E-02 3168 0.471E-01 0.144E+01
DAV: 5 -0.777632110754E+03 0.38722E+01 -0.49303E+00 3132 0.610E+00 0.758E+00
DAV: 6 -0.776857988663E+03 0.77412E+00 -0.57948E+00 3168 0.574E+00 0.243E+00
DAV: 7 -0.776885827930E+03 -0.27839E-01 -0.10137E+00 3168 0.243E+00 0.212E+00
DAV: 8 -0.776875028271E+03 0.10800E-01 -0.15808E-01 3168 0.870E-01 0.117E+00
DAV: 9 -0.776871128192E+03 0.39001E-02 -0.88358E-02 3312 0.513E-01 0.749E-01
DAV: 10 -0.776864961896E+03 0.61663E-02 -0.79399E-02 3456 0.450E-01 0.348E-01
DAV: 11 -0.776863238888E+03 0.17230E-02 -0.11928E-02 3420 0.308E-01 0.198E-01
DAV: 12 -0.776862895497E+03 0.34339E-03 -0.66941E-03 3168 0.162E-01 0.144E-01
DAV: 13 -0.776862612318E+03 0.28318E-03 -0.81420E-04 3168 0.738E-02 0.843E-02
DAV: 14 -0.776862292234E+03 0.32008E-03 -0.46960E-04 3168 0.117E-01 0.329E-02
DAV: 15 -0.776862231709E+03 0.60525E-04 -0.43260E-04 3456 0.738E-02 0.208E-02
DAV: 16 -0.776862233332E+03 -0.16235E-05 -0.15876E-04 3168 0.333E-02 0.193E-02
DAV: 17 -0.776862226214E+03 0.71185E-05 -0.15591E-05 2160 0.135E-02
1406 T= 489. E= -.76997039E+03 F= -.77686223E+03 E0= -.77687528E+03 EK= 0.68918E+01 SP= 0.00E+00 SK= 0.00E+00
1407 T= 492. E= -.76946421E+03 F= -.77639066E+03 E0= -.77639066E+03 EK= 0.69265E+01 SP= 0.00E+00 SK= 0.00E+00
1408 T= 493. E= -.76942915E+03 F= -.77637379E+03 E0= -.77637379E+03 EK= 0.69446E+01 SP= 0.00E+00 SK= 0.00E+00
1409 T= 466. E= -.76945962E+03 F= -.77602080E+03 E0= -.77602080E+03 EK= 0.65612E+01 SP= 0.00E+00 SK= 0.00E+00
1410 T= 466. E= -.76963987E+03 F= -.77620675E+03 E0= -.77620675E+03 EK= 0.65669E+01 SP= 0.00E+00 SK= 0.00E+00
1411 T= 484. E= -.76944957E+03 F= -.77626426E+03 E0= -.77626426E+03 EK= 0.68147E+01 SP= 0.00E+00 SK= 0.00E+00
1412 T= 518. E= -.76899145E+03 F= -.77628731E+03 E0= -.77628731E+03 EK= 0.72959E+01 SP= 0.00E+00 SK= 0.00E+00
1413 T= 553. E= -.76871914E+03 F= -.77651331E+03 E0= -.77651331E+03 EK= 0.77942E+01 SP= 0.00E+00 SK= 0.00E+00
1414 T= 576. E= -.76894375E+03 F= -.77705378E+03 E0= -.77705378E+03 EK= 0.81100E+01 SP= 0.00E+00 SK= 0.00E+00
1415 T= 540. E= -.76887414E+03 F= -.77647930E+03 E0= -.77647930E+03 EK= 0.76052E+01 SP= 0.00E+00 SK= 0.00E+00
1416 T= 512. E= -.76912981E+03 F= -.77634678E+03 E0= -.77634678E+03 EK= 0.72170E+01 SP= 0.00E+00 SK= 0.00E+00
1417 T= 489. E= -.76906433E+03 F= -.77594842E+03 E0= -.77594842E+03 EK= 0.68841E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752988213849E+03 0.23874E+02 -0.71658E+03 2592 0.176E+02
DAV: 2 -0.780754160577E+03 -0.27766E+02 -0.27749E+02 3168 0.303E+01
DAV: 3 -0.781061325891E+03 -0.30717E+00 -0.30711E+00 3168 0.334E+00
DAV: 4 -0.781069550985E+03 -0.82251E-02 -0.82241E-02 3168 0.497E-01 0.150E+01
DAV: 5 -0.776994744484E+03 0.40748E+01 -0.56028E+00 3132 0.606E+00 0.785E+00
DAV: 6 -0.776222887387E+03 0.77186E+00 -0.54291E+00 3168 0.522E+00 0.254E+00
DAV: 7 -0.776257312298E+03 -0.34425E-01 -0.10038E+00 3060 0.243E+00 0.190E+00
DAV: 8 -0.776258802957E+03 -0.14907E-02 -0.18687E-01 3348 0.753E-01 0.116E+00
DAV: 9 -0.776254739823E+03 0.40631E-02 -0.10324E-01 3168 0.594E-01 0.667E-01
DAV: 10 -0.776247911552E+03 0.68283E-02 -0.33382E-02 3492 0.453E-01 0.196E-01
DAV: 11 -0.776247969954E+03 -0.58401E-04 -0.11345E-02 3168 0.252E-01 0.165E-01
DAV: 12 -0.776247857661E+03 0.11229E-03 -0.26953E-03 3168 0.882E-02 0.980E-02
DAV: 13 -0.776247734409E+03 0.12325E-03 -0.33887E-04 3168 0.450E-02 0.662E-02
DAV: 14 -0.776247558541E+03 0.17587E-03 -0.53609E-04 3240 0.941E-02 0.365E-02
DAV: 15 -0.776247555378E+03 0.31633E-05 -0.31167E-04 3204 0.486E-02 0.273E-02
DAV: 16 -0.776247553800E+03 0.15778E-05 -0.10320E-04 3024 0.205E-02 0.118E-02
DAV: 17 -0.776247552029E+03 0.17706E-05 -0.77026E-06 2088 0.790E-03
1418 T= 534. E= -.76872235E+03 F= -.77624755E+03 E0= -.77625625E+03 EK= 0.75252E+01 SP= 0.00E+00 SK= 0.00E+00
1419 T= 559. E= -.76852971E+03 F= -.77641154E+03 E0= -.77641154E+03 EK= 0.78818E+01 SP= 0.00E+00 SK= 0.00E+00
1420 T= 568. E= -.76825281E+03 F= -.77625123E+03 E0= -.77625123E+03 EK= 0.79984E+01 SP= 0.00E+00 SK= 0.00E+00
1421 T= 576. E= -.76836060E+03 F= -.77647742E+03 E0= -.77647742E+03 EK= 0.81168E+01 SP= 0.00E+00 SK= 0.00E+00
1422 T= 547. E= -.76838961E+03 F= -.77609352E+03 E0= -.77609352E+03 EK= 0.77039E+01 SP= 0.00E+00 SK= 0.00E+00
1423 T= 515. E= -.76863470E+03 F= -.77589503E+03 E0= -.77589503E+03 EK= 0.72603E+01 SP= 0.00E+00 SK= 0.00E+00
1424 T= 508. E= -.76847046E+03 F= -.77562219E+03 E0= -.77562219E+03 EK= 0.71517E+01 SP= 0.00E+00 SK= 0.00E+00
1425 T= 553. E= -.76820639E+03 F= -.77599525E+03 E0= -.77599525E+03 EK= 0.77889E+01 SP= 0.00E+00 SK= 0.00E+00
1426 T= 491. E= -.76737403E+03 F= -.77429363E+03 E0= -.77429363E+03 EK= 0.69196E+01 SP= 0.00E+00 SK= 0.00E+00
1427 T= 547. E= -.76757584E+03 F= -.77528866E+03 E0= -.77528866E+03 EK= 0.77128E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752526234820E+03 0.23721E+02 -0.70963E+03 2592 0.175E+02
DAV: 2 -0.780456350624E+03 -0.27930E+02 -0.27915E+02 3096 0.305E+01
DAV: 3 -0.780768773039E+03 -0.31242E+00 -0.31235E+00 3168 0.339E+00
DAV: 4 -0.780777196985E+03 -0.84239E-02 -0.84226E-02 3132 0.499E-01 0.149E+01
DAV: 5 -0.776123839329E+03 0.46534E+01 -0.61982E+00 3132 0.691E+00 0.766E+00
DAV: 6 -0.775100766822E+03 0.10231E+01 -0.66447E+00 3168 0.631E+00 0.257E+00
DAV: 7 -0.775152117959E+03 -0.51351E-01 -0.12029E+00 3132 0.242E+00 0.234E+00
DAV: 8 -0.775139015871E+03 0.13102E-01 -0.11690E-01 3096 0.709E-01 0.147E+00
DAV: 9 -0.775134467233E+03 0.45486E-02 -0.25085E-02 3168 0.414E-01 0.683E-01
DAV: 10 -0.775130989034E+03 0.34782E-02 -0.14881E-02 3240 0.339E-01 0.225E-01
DAV: 11 -0.775130897769E+03 0.91265E-04 -0.97196E-03 2880 0.238E-01 0.139E-01
DAV: 12 -0.775130836486E+03 0.61283E-04 -0.13059E-03 3168 0.885E-02 0.798E-02
DAV: 13 -0.775130786670E+03 0.49816E-04 -0.46076E-04 3168 0.587E-02 0.392E-02
DAV: 14 -0.775130750058E+03 0.36612E-04 -0.11594E-04 3312 0.556E-02 0.140E-02
DAV: 15 -0.775130745030E+03 0.50271E-05 -0.10926E-04 3348 0.320E-02 0.105E-02
DAV: 16 -0.775130745271E+03 -0.24056E-06 -0.24659E-05 2448 0.115E-02
1428 T= 528. E= -.76768528E+03 F= -.77513075E+03 E0= -.77513986E+03 EK= 0.74455E+01 SP= 0.00E+00 SK= 0.00E+00
1429 T= 575. E= -.76669257E+03 F= -.77478930E+03 E0= -.77478930E+03 EK= 0.80967E+01 SP= 0.00E+00 SK= 0.00E+00
1430 T= 585. E= -.76667641E+03 F= -.77491953E+03 E0= -.77491953E+03 EK= 0.82431E+01 SP= 0.00E+00 SK= 0.00E+00
1431 T= 591. E= -.76695929E+03 F= -.77529163E+03 E0= -.77529163E+03 EK= 0.83323E+01 SP= 0.00E+00 SK= 0.00E+00
1432 T= 612. E= -.76710575E+03 F= -.77573041E+03 E0= -.77573041E+03 EK= 0.86247E+01 SP= 0.00E+00 SK= 0.00E+00
1433 T= 621. E= -.76763763E+03 F= -.77638926E+03 E0= -.77638926E+03 EK= 0.87516E+01 SP= 0.00E+00 SK= 0.00E+00
1434 T= 584. E= -.76754802E+03 F= -.77577401E+03 E0= -.77577401E+03 EK= 0.82260E+01 SP= 0.00E+00 SK= 0.00E+00
1435 T= 580. E= -.76789299E+03 F= -.77607164E+03 E0= -.77607164E+03 EK= 0.81786E+01 SP= 0.00E+00 SK= 0.00E+00
1436 T= 552. E= -.76776533E+03 F= -.77553736E+03 E0= -.77553736E+03 EK= 0.77720E+01 SP= 0.00E+00 SK= 0.00E+00
1437 T= 545. E= -.76714007E+03 F= -.77482445E+03 E0= -.77482445E+03 EK= 0.76844E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751820735050E+03 0.23310E+02 -0.72318E+03 2592 0.176E+02
DAV: 2 -0.781146941360E+03 -0.29326E+02 -0.29311E+02 3168 0.309E+01
DAV: 3 -0.781469375271E+03 -0.32243E+00 -0.32237E+00 3168 0.341E+00
DAV: 4 -0.781477848966E+03 -0.84737E-02 -0.84726E-02 3168 0.501E-01 0.157E+01
DAV: 5 -0.776831298804E+03 0.46466E+01 -0.55997E+00 3132 0.668E+00 0.827E+00
DAV: 6 -0.775844118027E+03 0.98718E+00 -0.67598E+00 3168 0.657E+00 0.235E+00
DAV: 7 -0.775912036466E+03 -0.67918E-01 -0.13127E+00 3132 0.266E+00 0.211E+00
DAV: 8 -0.775907557145E+03 0.44793E-02 -0.10582E-01 3132 0.711E-01 0.121E+00
DAV: 9 -0.775899488628E+03 0.80685E-02 -0.41499E-02 3204 0.523E-01 0.583E-01
DAV: 10 -0.775899995791E+03 -0.50716E-03 -0.87210E-02 3600 0.542E-01 0.719E-01
DAV: 11 -0.775894884158E+03 0.51116E-02 -0.46711E-02 3240 0.244E-01 0.188E-01
DAV: 12 -0.775895038779E+03 -0.15462E-03 -0.32989E-03 3024 0.137E-01 0.993E-02
DAV: 13 -0.775894909022E+03 0.12976E-03 -0.84503E-04 3816 0.911E-02 0.525E-02
DAV: 14 -0.775894883051E+03 0.25971E-04 -0.37049E-04 3420 0.637E-02 0.580E-02
DAV: 15 -0.775894829906E+03 0.53145E-04 -0.23393E-04 3456 0.445E-02 0.125E-02
DAV: 16 -0.775894835025E+03 -0.51192E-05 -0.94759E-05 3096 0.248E-02
1438 T= 549. E= -.76815847E+03 F= -.77589484E+03 E0= -.77590342E+03 EK= 0.77364E+01 SP= 0.00E+00 SK= 0.00E+00
1439 T= 551. E= -.76771674E+03 F= -.77547534E+03 E0= -.77547534E+03 EK= 0.77586E+01 SP= 0.00E+00 SK= 0.00E+00
1440 T= 559. E= -.76875053E+03 F= -.77662761E+03 E0= -.77662761E+03 EK= 0.78771E+01 SP= 0.00E+00 SK= 0.00E+00
1441 T= 510. E= -.76836112E+03 F= -.77554687E+03 E0= -.77554687E+03 EK= 0.71858E+01 SP= 0.00E+00 SK= 0.00E+00
1442 T= 554. E= -.76896460E+03 F= -.77677686E+03 E0= -.77677686E+03 EK= 0.78123E+01 SP= 0.00E+00 SK= 0.00E+00
1443 T= 496. E= -.76917132E+03 F= -.77616631E+03 E0= -.77616631E+03 EK= 0.69950E+01 SP= 0.00E+00 SK= 0.00E+00
1444 T= 564. E= -.76903803E+03 F= -.77698993E+03 E0= -.77698993E+03 EK= 0.79519E+01 SP= 0.00E+00 SK= 0.00E+00
1445 T= 592. E= -.76861076E+03 F= -.77694736E+03 E0= -.77694736E+03 EK= 0.83366E+01 SP= 0.00E+00 SK= 0.00E+00
1446 T= 558. E= -.76856450E+03 F= -.77642527E+03 E0= -.77642527E+03 EK= 0.78608E+01 SP= 0.00E+00 SK= 0.00E+00
1447 T= 563. E= -.76877539E+03 F= -.77670861E+03 E0= -.77670861E+03 EK= 0.79332E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754703094310E+03 0.21192E+02 -0.68951E+03 2592 0.172E+02
DAV: 2 -0.781680499902E+03 -0.26977E+02 -0.26964E+02 3168 0.300E+01
DAV: 3 -0.781977557900E+03 -0.29706E+00 -0.29701E+00 3168 0.326E+00
DAV: 4 -0.781985233849E+03 -0.76759E-02 -0.76751E-02 3168 0.481E-01 0.148E+01
DAV: 5 -0.778022843455E+03 0.39624E+01 -0.49160E+00 3096 0.598E+00 0.766E+00
DAV: 6 -0.777170947265E+03 0.85190E+00 -0.53350E+00 3168 0.545E+00 0.221E+00
DAV: 7 -0.777219029968E+03 -0.48083E-01 -0.10163E+00 3168 0.244E+00 0.176E+00
DAV: 8 -0.777215558516E+03 0.34715E-02 -0.10565E-01 3168 0.725E-01 0.948E-01
DAV: 9 -0.777213479741E+03 0.20788E-02 -0.73293E-02 2880 0.482E-01 0.582E-01
DAV: 10 -0.777206851806E+03 0.66279E-02 -0.23659E-02 3456 0.386E-01 0.202E-01
DAV: 11 -0.777206457546E+03 0.39426E-03 -0.78795E-03 3168 0.229E-01 0.137E-01
DAV: 12 -0.777206243679E+03 0.21387E-03 -0.14278E-03 3168 0.989E-02 0.928E-02
DAV: 13 -0.777205906530E+03 0.33715E-03 -0.76143E-04 3564 0.899E-02 0.741E-02
DAV: 14 -0.777205704923E+03 0.20161E-03 -0.11242E-03 3636 0.102E-01 0.553E-02
DAV: 15 -0.777205686420E+03 0.18503E-04 -0.67240E-04 3096 0.459E-02 0.339E-02
DAV: 16 -0.777205678238E+03 0.81823E-05 -0.62747E-05 3024 0.155E-02
1448 T= 566. E= -.76923653E+03 F= -.77720568E+03 E0= -.77722449E+03 EK= 0.79691E+01 SP= 0.00E+00 SK= 0.00E+00
1449 T= 552. E= -.76846128E+03 F= -.77624410E+03 E0= -.77624410E+03 EK= 0.77828E+01 SP= 0.00E+00 SK= 0.00E+00
1450 T= 598. E= -.76844321E+03 F= -.77686576E+03 E0= -.77686576E+03 EK= 0.84226E+01 SP= 0.00E+00 SK= 0.00E+00
1451 T= 551. E= -.76869716E+03 F= -.77646430E+03 E0= -.77646430E+03 EK= 0.77671E+01 SP= 0.00E+00 SK= 0.00E+00
1452 T= 543. E= -.76892246E+03 F= -.77657579E+03 E0= -.77657579E+03 EK= 0.76533E+01 SP= 0.00E+00 SK= 0.00E+00
1453 T= 507. E= -.76955190E+03 F= -.77669865E+03 E0= -.77669865E+03 EK= 0.71468E+01 SP= 0.00E+00 SK= 0.00E+00
1454 T= 471. E= -.76934746E+03 F= -.77597814E+03 E0= -.77597814E+03 EK= 0.66307E+01 SP= 0.00E+00 SK= 0.00E+00
1455 T= 529. E= -.76878756E+03 F= -.77624261E+03 E0= -.77624261E+03 EK= 0.74550E+01 SP= 0.00E+00 SK= 0.00E+00
1456 T= 523. E= -.76920530E+03 F= -.77657821E+03 E0= -.77657821E+03 EK= 0.73729E+01 SP= 0.00E+00 SK= 0.00E+00
1457 T= 516. E= -.76907140E+03 F= -.77634414E+03 E0= -.77634414E+03 EK= 0.72727E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756981830965E+03 0.20224E+02 -0.65359E+03 2592 0.168E+02
DAV: 2 -0.781385315585E+03 -0.24403E+02 -0.24392E+02 3168 0.285E+01
DAV: 3 -0.781647909711E+03 -0.26259E+00 -0.26254E+00 3168 0.309E+00
DAV: 4 -0.781654952979E+03 -0.70433E-02 -0.70423E-02 3168 0.458E-01 0.152E+01
DAV: 5 -0.777606809884E+03 0.40481E+01 -0.50301E+00 3168 0.615E+00 0.812E+00
DAV: 6 -0.776654232139E+03 0.95258E+00 -0.66457E+00 3168 0.629E+00 0.255E+00
DAV: 7 -0.776707148804E+03 -0.52917E-01 -0.12420E+00 3096 0.248E+00 0.239E+00
DAV: 8 -0.776691536945E+03 0.15612E-01 -0.11207E-01 3168 0.725E-01 0.153E+00
DAV: 9 -0.776680933319E+03 0.10604E-01 -0.50881E-02 3132 0.539E-01 0.815E-01
DAV: 10 -0.776675834778E+03 0.50985E-02 -0.98899E-02 3600 0.514E-01 0.610E-01
DAV: 11 -0.776669779350E+03 0.60554E-02 -0.41163E-02 3132 0.380E-01 0.283E-01
DAV: 12 -0.776669071182E+03 0.70817E-03 -0.86307E-03 3168 0.238E-01 0.210E-01
DAV: 13 -0.776668728147E+03 0.34303E-03 -0.15994E-03 3168 0.106E-01 0.125E-01
DAV: 14 -0.776668279374E+03 0.44877E-03 -0.84358E-04 3456 0.114E-01 0.817E-02
DAV: 15 -0.776667900031E+03 0.37934E-03 -0.93545E-04 3744 0.139E-01 0.434E-02
DAV: 16 -0.776667823203E+03 0.76828E-04 -0.65470E-04 3276 0.874E-02 0.309E-02
DAV: 17 -0.776667811455E+03 0.11748E-04 -0.19768E-04 3168 0.362E-02 0.245E-02
DAV: 18 -0.776667791546E+03 0.19909E-04 -0.16288E-05 2196 0.205E-02 0.147E-02
DAV: 19 -0.776667777757E+03 0.13789E-04 -0.33157E-05 2988 0.274E-02 0.681E-03
DAV: 20 -0.776667777494E+03 0.26247E-06 -0.25786E-05 2592 0.126E-02
1458 T= 507. E= -.76953087E+03 F= -.77666778E+03 E0= -.77669213E+03 EK= 0.71369E+01 SP= 0.00E+00 SK= 0.00E+00
1459 T= 493. E= -.76929296E+03 F= -.77624246E+03 E0= -.77624246E+03 EK= 0.69495E+01 SP= 0.00E+00 SK= 0.00E+00
1460 T= 542. E= -.76879151E+03 F= -.77642398E+03 E0= -.77642398E+03 EK= 0.76325E+01 SP= 0.00E+00 SK= 0.00E+00
1461 T= 560. E= -.76828262E+03 F= -.77617102E+03 E0= -.77617102E+03 EK= 0.78884E+01 SP= 0.00E+00 SK= 0.00E+00
1462 T= 569. E= -.76834214E+03 F= -.77635425E+03 E0= -.77635425E+03 EK= 0.80121E+01 SP= 0.00E+00 SK= 0.00E+00
1463 T= 526. E= -.76890863E+03 F= -.77632090E+03 E0= -.77632090E+03 EK= 0.74123E+01 SP= 0.00E+00 SK= 0.00E+00
1464 T= 495. E= -.76923404E+03 F= -.77621515E+03 E0= -.77621515E+03 EK= 0.69811E+01 SP= 0.00E+00 SK= 0.00E+00
1465 T= 539. E= -.76883168E+03 F= -.77642365E+03 E0= -.77642365E+03 EK= 0.75920E+01 SP= 0.00E+00 SK= 0.00E+00
1466 T= 551. E= -.76845403E+03 F= -.77621792E+03 E0= -.77621792E+03 EK= 0.77639E+01 SP= 0.00E+00 SK= 0.00E+00
1467 T= 570. E= -.76856170E+03 F= -.77659022E+03 E0= -.77659022E+03 EK= 0.80285E+01 SP= 0.00E+00 SK= 0.00E+00
1468 T= 559. E= -.76842446E+03 F= -.77629869E+03 E0= -.77629869E+03 EK= 0.78742E+01 SP= 0.00E+00 SK= 0.00E+00
1469 T= 535. E= -.76832877E+03 F= -.77586711E+03 E0= -.77586711E+03 EK= 0.75383E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752022224912E+03 0.24646E+02 -0.74182E+03 2592 0.179E+02
DAV: 2 -0.781067351607E+03 -0.29045E+02 -0.29030E+02 3168 0.309E+01
DAV: 3 -0.781389871855E+03 -0.32252E+00 -0.32247E+00 3168 0.345E+00
DAV: 4 -0.781398562578E+03 -0.86907E-02 -0.86898E-02 3168 0.506E-01 0.149E+01
DAV: 5 -0.777157990784E+03 0.42406E+01 -0.52843E+00 3024 0.586E+00 0.784E+00
DAV: 6 -0.776231684000E+03 0.92631E+00 -0.55750E+00 3168 0.546E+00 0.227E+00
DAV: 7 -0.776289219011E+03 -0.57535E-01 -0.10455E+00 3168 0.241E+00 0.193E+00
DAV: 8 -0.776288315637E+03 0.90337E-03 -0.85105E-02 3168 0.674E-01 0.102E+00
DAV: 9 -0.776281970598E+03 0.63450E-02 -0.29097E-02 3168 0.425E-01 0.399E-01
DAV: 10 -0.776280704286E+03 0.12663E-02 -0.83408E-03 3420 0.331E-01 0.191E-01
DAV: 11 -0.776280779687E+03 -0.75401E-04 -0.73723E-03 3168 0.205E-01 0.127E-01
DAV: 12 -0.776280647263E+03 0.13242E-03 -0.71839E-04 3168 0.617E-02 0.761E-02
DAV: 13 -0.776280525581E+03 0.12168E-03 -0.26702E-04 3168 0.626E-02 0.282E-02
DAV: 14 -0.776280464025E+03 0.61556E-04 -0.17363E-04 3420 0.703E-02 0.255E-02
DAV: 15 -0.776280462373E+03 0.16521E-05 -0.14546E-04 3168 0.318E-02 0.125E-02
DAV: 16 -0.776280461850E+03 0.52356E-06 -0.17134E-05 1980 0.966E-03
1470 T= 535. E= -.76873862E+03 F= -.77628046E+03 E0= -.77628469E+03 EK= 0.75418E+01 SP= 0.00E+00 SK= 0.00E+00
1471 T= 582. E= -.76735630E+03 F= -.77555828E+03 E0= -.77555828E+03 EK= 0.82020E+01 SP= 0.00E+00 SK= 0.00E+00
1472 T= 567. E= -.76748856E+03 F= -.77547663E+03 E0= -.77547663E+03 EK= 0.79881E+01 SP= 0.00E+00 SK= 0.00E+00
1473 T= 581. E= -.76771457E+03 F= -.77589439E+03 E0= -.77589439E+03 EK= 0.81798E+01 SP= 0.00E+00 SK= 0.00E+00
1474 T= 580. E= -.76782704E+03 F= -.77600311E+03 E0= -.77600311E+03 EK= 0.81761E+01 SP= 0.00E+00 SK= 0.00E+00
1475 T= 590. E= -.76827575E+03 F= -.77659115E+03 E0= -.77659115E+03 EK= 0.83154E+01 SP= 0.00E+00 SK= 0.00E+00
1476 T= 539. E= -.76841034E+03 F= -.77600895E+03 E0= -.77600895E+03 EK= 0.75986E+01 SP= 0.00E+00 SK= 0.00E+00
1477 T= 539. E= -.76837295E+03 F= -.77597174E+03 E0= -.77597174E+03 EK= 0.75988E+01 SP= 0.00E+00 SK= 0.00E+00
1478 T= 538. E= -.76853925E+03 F= -.77612575E+03 E0= -.77612575E+03 EK= 0.75865E+01 SP= 0.00E+00 SK= 0.00E+00
1479 T= 519. E= -.76899127E+03 F= -.77629787E+03 E0= -.77629787E+03 EK= 0.73066E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752258270129E+03 0.24022E+02 -0.74388E+03 2592 0.179E+02
DAV: 2 -0.782109311512E+03 -0.29851E+02 -0.29836E+02 3168 0.313E+01
DAV: 3 -0.782429614541E+03 -0.32030E+00 -0.32024E+00 3168 0.343E+00
DAV: 4 -0.782438010132E+03 -0.83956E-02 -0.83946E-02 3168 0.503E-01 0.160E+01
DAV: 5 -0.777609433792E+03 0.48286E+01 -0.73049E+00 3024 0.672E+00 0.845E+00
DAV: 6 -0.776666404278E+03 0.94303E+00 -0.65096E+00 3168 0.610E+00 0.275E+00
DAV: 7 -0.776738893296E+03 -0.72489E-01 -0.12125E+00 3168 0.250E+00 0.239E+00
DAV: 8 -0.776715788185E+03 0.23105E-01 -0.13383E-01 2988 0.870E-01 0.147E+00
DAV: 9 -0.776705019048E+03 0.10769E-01 -0.37574E-02 3168 0.597E-01 0.828E-01
DAV: 10 -0.776705293154E+03 -0.27411E-03 -0.18866E-01 3816 0.708E-01 0.697E-01
DAV: 11 -0.776697593180E+03 0.77000E-02 -0.20675E-02 3168 0.325E-01 0.487E-01
DAV: 12 -0.776694928598E+03 0.26646E-02 -0.19204E-02 2988 0.252E-01 0.153E-01
DAV: 13 -0.776694493085E+03 0.43551E-03 -0.21990E-03 3312 0.152E-01 0.105E-01
DAV: 14 -0.776693877856E+03 0.61523E-03 -0.18988E-03 3888 0.155E-01 0.604E-02
DAV: 15 -0.776693598692E+03 0.27916E-03 -0.10753E-03 3384 0.134E-01 0.411E-02
DAV: 16 -0.776693590743E+03 0.79491E-05 -0.53685E-04 3168 0.638E-02 0.375E-02
DAV: 17 -0.776693578820E+03 0.11922E-04 -0.12643E-04 2916 0.195E-02 0.305E-02
DAV: 18 -0.776693569622E+03 0.91983E-05 -0.25259E-05 2052 0.971E-03
1480 T= 510. E= -.76950941E+03 F= -.77669357E+03 E0= -.77671532E+03 EK= 0.71842E+01 SP= 0.00E+00 SK= 0.00E+00
1481 T= 525. E= -.76868484E+03 F= -.77608866E+03 E0= -.77608866E+03 EK= 0.74038E+01 SP= 0.00E+00 SK= 0.00E+00
1482 T= 477. E= -.76844390E+03 F= -.77516927E+03 E0= -.77516927E+03 EK= 0.67254E+01 SP= 0.00E+00 SK= 0.00E+00
1483 T= 468. E= -.76826789E+03 F= -.77486141E+03 E0= -.77486141E+03 EK= 0.65935E+01 SP= 0.00E+00 SK= 0.00E+00
1484 T= 463. E= -.76784454E+03 F= -.77436572E+03 E0= -.77436572E+03 EK= 0.65212E+01 SP= 0.00E+00 SK= 0.00E+00
1485 T= 505. E= -.76766336E+03 F= -.77478449E+03 E0= -.77478449E+03 EK= 0.71211E+01 SP= 0.00E+00 SK= 0.00E+00
1486 T= 542. E= -.76752071E+03 F= -.77515916E+03 E0= -.77515916E+03 EK= 0.76385E+01 SP= 0.00E+00 SK= 0.00E+00
1487 T= 558. E= -.76714648E+03 F= -.77500318E+03 E0= -.77500318E+03 EK= 0.78567E+01 SP= 0.00E+00 SK= 0.00E+00
1488 T= 609. E= -.76696173E+03 F= -.77554709E+03 E0= -.77554709E+03 EK= 0.85854E+01 SP= 0.00E+00 SK= 0.00E+00
1489 T= 571. E= -.76679622E+03 F= -.77483514E+03 E0= -.77483514E+03 EK= 0.80389E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756032528103E+03 0.20661E+02 -0.63706E+03 2592 0.165E+02
DAV: 2 -0.780392348273E+03 -0.24360E+02 -0.24347E+02 3168 0.282E+01
DAV: 3 -0.780660113287E+03 -0.26777E+00 -0.26772E+00 3168 0.311E+00
DAV: 4 -0.780667311179E+03 -0.71979E-02 -0.71971E-02 3168 0.458E-01 0.146E+01
DAV: 5 -0.776682625426E+03 0.39847E+01 -0.48902E+00 3096 0.606E+00 0.767E+00
DAV: 6 -0.775807995218E+03 0.87463E+00 -0.53238E+00 3168 0.576E+00 0.231E+00
DAV: 7 -0.775852687734E+03 -0.44693E-01 -0.11645E+00 3168 0.272E+00 0.184E+00
DAV: 8 -0.775845035776E+03 0.76520E-02 -0.11475E-01 3168 0.850E-01 0.927E-01
DAV: 9 -0.775833284479E+03 0.11751E-01 -0.37322E-02 3168 0.523E-01 0.354E-01
DAV: 10 -0.775830312665E+03 0.29718E-02 -0.91242E-03 3384 0.443E-01 0.185E-01
DAV: 11 -0.775830310344E+03 0.23216E-05 -0.12451E-02 3168 0.302E-01 0.161E-01
DAV: 12 -0.775829894599E+03 0.41574E-03 -0.16333E-03 3168 0.886E-02 0.988E-02
DAV: 13 -0.775829517476E+03 0.37712E-03 -0.35787E-04 3168 0.105E-01 0.322E-02
DAV: 14 -0.775829343427E+03 0.17405E-03 -0.61438E-04 3204 0.127E-01 0.510E-02
DAV: 15 -0.775829356769E+03 -0.13342E-04 -0.51064E-04 3024 0.502E-02 0.219E-02
DAV: 16 -0.775829355973E+03 0.79646E-06 -0.43113E-05 2880 0.156E-02
1490 T= 557. E= -.76798812E+03 F= -.77582936E+03 E0= -.77583347E+03 EK= 0.78412E+01 SP= 0.00E+00 SK= 0.00E+00
1491 T= 534. E= -.76698814E+03 F= -.77451152E+03 E0= -.77451152E+03 EK= 0.75234E+01 SP= 0.00E+00 SK= 0.00E+00
1492 T= 576. E= -.76743480E+03 F= -.77555281E+03 E0= -.77555281E+03 EK= 0.81180E+01 SP= 0.00E+00 SK= 0.00E+00
1493 T= 583. E= -.76679567E+03 F= -.77500596E+03 E0= -.77500596E+03 EK= 0.82103E+01 SP= 0.00E+00 SK= 0.00E+00
1494 T= 584. E= -.76723334E+03 F= -.77545695E+03 E0= -.77545695E+03 EK= 0.82236E+01 SP= 0.00E+00 SK= 0.00E+00
1495 T= 588. E= -.76790120E+03 F= -.77618198E+03 E0= -.77618198E+03 EK= 0.82808E+01 SP= 0.00E+00 SK= 0.00E+00
1496 T= 584. E= -.76826684E+03 F= -.77650198E+03 E0= -.77650198E+03 EK= 0.82351E+01 SP= 0.00E+00 SK= 0.00E+00
1497 T= 587. E= -.76830520E+03 F= -.77657751E+03 E0= -.77657751E+03 EK= 0.82723E+01 SP= 0.00E+00 SK= 0.00E+00
1498 T= 580. E= -.76861125E+03 F= -.77678709E+03 E0= -.77678709E+03 EK= 0.81758E+01 SP= 0.00E+00 SK= 0.00E+00
1499 T= 533. E= -.76948150E+03 F= -.77698722E+03 E0= -.77698722E+03 EK= 0.75057E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745590184155E+03 0.30239E+02 -0.84464E+03 2592 0.188E+02
DAV: 2 -0.782422220936E+03 -0.36832E+02 -0.36807E+02 3132 0.345E+01
DAV: 3 -0.782848042151E+03 -0.42582E+00 -0.42572E+00 3168 0.396E+00
DAV: 4 -0.782859245647E+03 -0.11203E-01 -0.11202E-01 3132 0.576E-01 0.158E+01
DAV: 5 -0.778272886792E+03 0.45864E+01 -0.66958E+00 3204 0.656E+00 0.810E+00
DAV: 6 -0.777336978414E+03 0.93591E+00 -0.56248E+00 3168 0.564E+00 0.264E+00
DAV: 7 -0.777386342388E+03 -0.49364E-01 -0.10625E+00 3168 0.250E+00 0.202E+00
DAV: 8 -0.777384634227E+03 0.17082E-02 -0.10651E-01 3168 0.733E-01 0.101E+00
DAV: 9 -0.777378880627E+03 0.57536E-02 -0.25943E-02 3168 0.431E-01 0.423E-01
DAV: 10 -0.777377162586E+03 0.17180E-02 -0.66146E-03 3312 0.345E-01 0.159E-01
DAV: 11 -0.777377073386E+03 0.89200E-04 -0.72992E-03 3168 0.229E-01 0.121E-01
DAV: 12 -0.777376920262E+03 0.15312E-03 -0.86355E-04 3168 0.714E-02 0.828E-02
DAV: 13 -0.777376734428E+03 0.18583E-03 -0.21785E-04 3168 0.657E-02 0.342E-02
DAV: 14 -0.777376586440E+03 0.14799E-03 -0.33704E-04 3204 0.109E-01 0.396E-02
DAV: 15 -0.777376595332E+03 -0.88923E-05 -0.31185E-04 3168 0.404E-02 0.239E-02
DAV: 16 -0.777376589280E+03 0.60520E-05 -0.42606E-05 3168 0.169E-02
1500 T= 492. E= -.77044803E+03 F= -.77737659E+03 E0= -.77738116E+03 EK= 0.69286E+01 SP= 0.00E+00 SK= 0.00E+00
1501 T= 470. E= -.76980711E+03 F= -.77642556E+03 E0= -.77642556E+03 EK= 0.66185E+01 SP= 0.00E+00 SK= 0.00E+00
1502 T= 469. E= -.77009114E+03 F= -.77670030E+03 E0= -.77670030E+03 EK= 0.66092E+01 SP= 0.00E+00 SK= 0.00E+00
1503 T= 485. E= -.76982837E+03 F= -.77666226E+03 E0= -.77666226E+03 EK= 0.68339E+01 SP= 0.00E+00 SK= 0.00E+00
1504 T= 539. E= -.76940777E+03 F= -.77699821E+03 E0= -.77699821E+03 EK= 0.75904E+01 SP= 0.00E+00 SK= 0.00E+00
1505 T= 545. E= -.76921369E+03 F= -.77688667E+03 E0= -.77688667E+03 EK= 0.76730E+01 SP= 0.00E+00 SK= 0.00E+00
1506 T= 546. E= -.76932833E+03 F= -.77702094E+03 E0= -.77702094E+03 EK= 0.76926E+01 SP= 0.00E+00 SK= 0.00E+00
1507 T= 545. E= -.76897066E+03 F= -.77664534E+03 E0= -.77664534E+03 EK= 0.76747E+01 SP= 0.00E+00 SK= 0.00E+00
1508 T= 558. E= -.76908471E+03 F= -.77693998E+03 E0= -.77693998E+03 EK= 0.78553E+01 SP= 0.00E+00 SK= 0.00E+00
1509 T= 566. E= -.76893667E+03 F= -.77691746E+03 E0= -.77691746E+03 EK= 0.79808E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754174210691E+03 0.23202E+02 -0.70515E+03 2592 0.174E+02
DAV: 2 -0.781829164042E+03 -0.27655E+02 -0.27639E+02 3168 0.304E+01
DAV: 3 -0.782141034115E+03 -0.31187E+00 -0.31182E+00 3168 0.336E+00
DAV: 4 -0.782149380924E+03 -0.83468E-02 -0.83458E-02 3168 0.500E-01 0.151E+01
DAV: 5 -0.778062644945E+03 0.40867E+01 -0.58384E+00 3168 0.611E+00 0.777E+00
DAV: 6 -0.777305409600E+03 0.75724E+00 -0.49566E+00 3168 0.527E+00 0.260E+00
DAV: 7 -0.777348492997E+03 -0.43083E-01 -0.10360E+00 3168 0.233E+00 0.219E+00
DAV: 8 -0.777343797797E+03 0.46952E-02 -0.24060E-01 3060 0.791E-01 0.137E+00
DAV: 9 -0.777339061824E+03 0.47360E-02 -0.60419E-02 3096 0.583E-01 0.707E-01
DAV: 10 -0.777333389523E+03 0.56723E-02 -0.21700E-02 3168 0.438E-01 0.224E-01
DAV: 11 -0.777332915031E+03 0.47449E-03 -0.11241E-02 3168 0.276E-01 0.154E-01
DAV: 12 -0.777332734316E+03 0.18072E-03 -0.28324E-03 3168 0.115E-01 0.107E-01
DAV: 13 -0.777332539231E+03 0.19509E-03 -0.40012E-04 3312 0.503E-02 0.705E-02
DAV: 14 -0.777332033604E+03 0.50563E-03 -0.75289E-04 3816 0.141E-01 0.552E-02
DAV: 15 -0.777331880215E+03 0.15339E-03 -0.81360E-04 3528 0.918E-02 0.335E-02
DAV: 16 -0.777331856910E+03 0.23305E-04 -0.26392E-04 3168 0.458E-02 0.211E-02
DAV: 17 -0.777331848644E+03 0.82661E-05 -0.40899E-05 2844 0.141E-02
1510 T= 584. E= -.76909762E+03 F= -.77733185E+03 E0= -.77735133E+03 EK= 0.82342E+01 SP= 0.00E+00 SK= 0.00E+00
1511 T= 543. E= -.76873409E+03 F= -.77638655E+03 E0= -.77638655E+03 EK= 0.76525E+01 SP= 0.00E+00 SK= 0.00E+00
1512 T= 560. E= -.76877033E+03 F= -.77666209E+03 E0= -.77666209E+03 EK= 0.78918E+01 SP= 0.00E+00 SK= 0.00E+00
1513 T= 572. E= -.76850604E+03 F= -.77656328E+03 E0= -.77656328E+03 EK= 0.80572E+01 SP= 0.00E+00 SK= 0.00E+00
1514 T= 606. E= -.76863928E+03 F= -.77717146E+03 E0= -.77717146E+03 EK= 0.85322E+01 SP= 0.00E+00 SK= 0.00E+00
1515 T= 598. E= -.76842754E+03 F= -.77685639E+03 E0= -.77685639E+03 EK= 0.84289E+01 SP= 0.00E+00 SK= 0.00E+00
1516 T= 586. E= -.76882072E+03 F= -.77707378E+03 E0= -.77707378E+03 EK= 0.82531E+01 SP= 0.00E+00 SK= 0.00E+00
1517 T= 541. E= -.76874629E+03 F= -.77636717E+03 E0= -.77636717E+03 EK= 0.76209E+01 SP= 0.00E+00 SK= 0.00E+00
1518 T= 556. E= -.76901837E+03 F= -.77684678E+03 E0= -.77684678E+03 EK= 0.78284E+01 SP= 0.00E+00 SK= 0.00E+00
1519 T= 556. E= -.76880275E+03 F= -.77663144E+03 E0= -.77663144E+03 EK= 0.78287E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745189096404E+03 0.32143E+02 -0.83868E+03 2592 0.188E+02
DAV: 2 -0.782732700498E+03 -0.37544E+02 -0.37520E+02 2952 0.347E+01
DAV: 3 -0.783190343076E+03 -0.45764E+00 -0.45755E+00 3168 0.408E+00
DAV: 4 -0.783201478344E+03 -0.11135E-01 -0.11134E-01 3096 0.582E-01 0.151E+01
DAV: 5 -0.778490303588E+03 0.47112E+01 -0.59776E+00 3168 0.586E+00 0.788E+00
DAV: 6 -0.777386763816E+03 0.11035E+01 -0.60088E+00 3168 0.571E+00 0.222E+00
DAV: 7 -0.777458312298E+03 -0.71548E-01 -0.11351E+00 3060 0.237E+00 0.201E+00
DAV: 8 -0.777452357136E+03 0.59552E-02 -0.71400E-02 3168 0.600E-01 0.118E+00
DAV: 9 -0.777444617951E+03 0.77392E-02 -0.38238E-02 3168 0.464E-01 0.448E-01
DAV: 10 -0.777443013818E+03 0.16041E-02 -0.80282E-03 3168 0.327E-01 0.240E-01
DAV: 11 -0.777442761944E+03 0.25187E-03 -0.10133E-02 3168 0.262E-01 0.140E-01
DAV: 12 -0.777442552140E+03 0.20980E-03 -0.17413E-03 3204 0.110E-01 0.685E-02
DAV: 13 -0.777442467848E+03 0.84291E-04 -0.19559E-04 3204 0.511E-02 0.376E-02
DAV: 14 -0.777442332227E+03 0.13562E-03 -0.19843E-04 3096 0.936E-02 0.221E-02
DAV: 15 -0.777442337264E+03 -0.50368E-05 -0.21910E-04 3168 0.340E-02 0.136E-02
DAV: 16 -0.777442336345E+03 0.91924E-06 -0.23630E-05 2520 0.136E-02
1520 T= 564. E= -.76949785E+03 F= -.77744234E+03 E0= -.77744622E+03 EK= 0.79445E+01 SP= 0.00E+00 SK= 0.00E+00
1521 T= 542. E= -.76950208E+03 F= -.77714267E+03 E0= -.77714267E+03 EK= 0.76406E+01 SP= 0.00E+00 SK= 0.00E+00
1522 T= 560. E= -.76964485E+03 F= -.77753816E+03 E0= -.77753816E+03 EK= 0.78933E+01 SP= 0.00E+00 SK= 0.00E+00
1523 T= 532. E= -.76933727E+03 F= -.77683091E+03 E0= -.77683091E+03 EK= 0.74936E+01 SP= 0.00E+00 SK= 0.00E+00
1524 T= 518. E= -.76954723E+03 F= -.77685013E+03 E0= -.77685013E+03 EK= 0.73029E+01 SP= 0.00E+00 SK= 0.00E+00
1525 T= 463. E= -.76979422E+03 F= -.77631164E+03 E0= -.77631164E+03 EK= 0.65174E+01 SP= 0.00E+00 SK= 0.00E+00
1526 T= 474. E= -.77035613E+03 F= -.77703824E+03 E0= -.77703824E+03 EK= 0.66821E+01 SP= 0.00E+00 SK= 0.00E+00
1527 T= 487. E= -.77035911E+03 F= -.77722440E+03 E0= -.77722440E+03 EK= 0.68653E+01 SP= 0.00E+00 SK= 0.00E+00
1528 T= 478. E= -.77062784E+03 F= -.77736332E+03 E0= -.77736332E+03 EK= 0.67355E+01 SP= 0.00E+00 SK= 0.00E+00
1529 T= 458. E= -.77076150E+03 F= -.77721985E+03 E0= -.77721985E+03 EK= 0.64584E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.759868532012E+03 0.17574E+02 -0.59042E+03 2592 0.159E+02
DAV: 2 -0.781549156999E+03 -0.21681E+02 -0.21671E+02 3168 0.268E+01
DAV: 3 -0.781779627344E+03 -0.23047E+00 -0.23044E+00 3168 0.288E+00
DAV: 4 -0.781785829331E+03 -0.62020E-02 -0.62014E-02 3168 0.429E-01 0.134E+01
DAV: 5 -0.778448745625E+03 0.33371E+01 -0.44386E+00 3132 0.551E+00 0.707E+00
DAV: 6 -0.777775000894E+03 0.67374E+00 -0.45777E+00 3168 0.517E+00 0.208E+00
DAV: 7 -0.777828304433E+03 -0.53304E-01 -0.89183E-01 3168 0.220E+00 0.168E+00
DAV: 8 -0.777826147438E+03 0.21570E-02 -0.75249E-02 3168 0.617E-01 0.900E-01
DAV: 9 -0.777822450637E+03 0.36968E-02 -0.22857E-02 3168 0.345E-01 0.380E-01
DAV: 10 -0.777821712867E+03 0.73777E-03 -0.55354E-03 3276 0.250E-01 0.154E-01
DAV: 11 -0.777821542257E+03 0.17061E-03 -0.49974E-03 3168 0.184E-01 0.966E-02
DAV: 12 -0.777821396128E+03 0.14613E-03 -0.73361E-04 3168 0.737E-02 0.564E-02
DAV: 13 -0.777821268545E+03 0.12758E-03 -0.36979E-04 3564 0.613E-02 0.296E-02
DAV: 14 -0.777821198846E+03 0.69699E-04 -0.32196E-04 3240 0.685E-02 0.196E-02
DAV: 15 -0.777821205565E+03 -0.67192E-05 -0.16488E-04 3060 0.264E-02 0.216E-02
DAV: 16 -0.777821203688E+03 0.18771E-05 -0.79019E-06 1908 0.639E-03
1530 T= 467. E= -.77123577E+03 F= -.77782120E+03 E0= -.77783082E+03 EK= 0.65854E+01 SP= 0.00E+00 SK= 0.00E+00
1531 T= 464. E= -.77070801E+03 F= -.77724082E+03 E0= -.77724082E+03 EK= 0.65328E+01 SP= 0.00E+00 SK= 0.00E+00
1532 T= 479. E= -.77034896E+03 F= -.77710313E+03 E0= -.77710313E+03 EK= 0.67542E+01 SP= 0.00E+00 SK= 0.00E+00
1533 T= 500. E= -.76998925E+03 F= -.77703797E+03 E0= -.77703797E+03 EK= 0.70487E+01 SP= 0.00E+00 SK= 0.00E+00
1534 T= 518. E= -.77007706E+03 F= -.77737055E+03 E0= -.77737055E+03 EK= 0.72935E+01 SP= 0.00E+00 SK= 0.00E+00
1535 T= 522. E= -.76990683E+03 F= -.77725571E+03 E0= -.77725571E+03 EK= 0.73489E+01 SP= 0.00E+00 SK= 0.00E+00
1536 T= 509. E= -.76974401E+03 F= -.77692187E+03 E0= -.77692187E+03 EK= 0.71779E+01 SP= 0.00E+00 SK= 0.00E+00
1537 T= 525. E= -.76952512E+03 F= -.77692351E+03 E0= -.77692351E+03 EK= 0.73984E+01 SP= 0.00E+00 SK= 0.00E+00
1538 T= 546. E= -.76919366E+03 F= -.77688632E+03 E0= -.77688632E+03 EK= 0.76927E+01 SP= 0.00E+00 SK= 0.00E+00
1539 T= 530. E= -.76937124E+03 F= -.77683232E+03 E0= -.77683232E+03 EK= 0.74611E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753457212247E+03 0.24364E+02 -0.73324E+03 2592 0.178E+02
DAV: 2 -0.782231720555E+03 -0.28775E+02 -0.28762E+02 3132 0.309E+01
DAV: 3 -0.782539188724E+03 -0.30747E+00 -0.30742E+00 3168 0.335E+00
DAV: 4 -0.782547303777E+03 -0.81151E-02 -0.81142E-02 3168 0.495E-01 0.155E+01
DAV: 5 -0.778216056262E+03 0.43312E+01 -0.54115E+00 3132 0.617E+00 0.816E+00
DAV: 6 -0.777295071096E+03 0.92099E+00 -0.59709E+00 3168 0.589E+00 0.230E+00
DAV: 7 -0.777357960096E+03 -0.62889E-01 -0.10793E+00 3168 0.236E+00 0.215E+00
DAV: 8 -0.777351781050E+03 0.61790E-02 -0.10692E-01 3168 0.686E-01 0.137E+00
DAV: 9 -0.777352559297E+03 -0.77825E-03 -0.11580E-01 3348 0.638E-01 0.920E-01
DAV: 10 -0.777349452541E+03 0.31068E-02 -0.52083E-02 3420 0.441E-01 0.618E-01
DAV: 11 -0.777345820526E+03 0.36320E-02 -0.20413E-02 3348 0.210E-01 0.311E-01
DAV: 12 -0.777345002819E+03 0.81771E-03 -0.93108E-03 3132 0.179E-01 0.221E-01
DAV: 13 -0.777344564606E+03 0.43821E-03 -0.45029E-03 3312 0.123E-01 0.854E-02
DAV: 14 -0.777344584585E+03 -0.19979E-04 -0.61379E-04 3168 0.579E-02 0.442E-02
DAV: 15 -0.777344589049E+03 -0.44640E-05 -0.20707E-04 3168 0.316E-02 0.267E-02
DAV: 16 -0.777344581580E+03 0.74691E-05 -0.72140E-05 2412 0.190E-02
1540 T= 528. E= -.76990344E+03 F= -.77734458E+03 E0= -.77736433E+03 EK= 0.74411E+01 SP= 0.00E+00 SK= 0.00E+00
1541 T= 536. E= -.76985186E+03 F= -.77740923E+03 E0= -.77740923E+03 EK= 0.75574E+01 SP= 0.00E+00 SK= 0.00E+00
1542 T= 549. E= -.77018929E+03 F= -.77792847E+03 E0= -.77792847E+03 EK= 0.77392E+01 SP= 0.00E+00 SK= 0.00E+00
1543 T= 541. E= -.77023102E+03 F= -.77785760E+03 E0= -.77785760E+03 EK= 0.76266E+01 SP= 0.00E+00 SK= 0.00E+00
1544 T= 518. E= -.77019752E+03 F= -.77749758E+03 E0= -.77749758E+03 EK= 0.73001E+01 SP= 0.00E+00 SK= 0.00E+00
1545 T= 468. E= -.77032739E+03 F= -.77692706E+03 E0= -.77692706E+03 EK= 0.65997E+01 SP= 0.00E+00 SK= 0.00E+00
1546 T= 434. E= -.77026504E+03 F= -.77638500E+03 E0= -.77638500E+03 EK= 0.61200E+01 SP= 0.00E+00 SK= 0.00E+00
1547 T= 447. E= -.77014022E+03 F= -.77644231E+03 E0= -.77644231E+03 EK= 0.63021E+01 SP= 0.00E+00 SK= 0.00E+00
1548 T= 460. E= -.77001388E+03 F= -.77649685E+03 E0= -.77649685E+03 EK= 0.64830E+01 SP= 0.00E+00 SK= 0.00E+00
1549 T= 504. E= -.76980024E+03 F= -.77690120E+03 E0= -.77690120E+03 EK= 0.71010E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.762175520175E+03 0.15169E+02 -0.55701E+03 2592 0.155E+02
DAV: 2 -0.781282905872E+03 -0.19107E+02 -0.19099E+02 3168 0.253E+01
DAV: 3 -0.781480282376E+03 -0.19738E+00 -0.19735E+00 3168 0.266E+00
DAV: 4 -0.781485578440E+03 -0.52961E-02 -0.52955E-02 3168 0.398E-01 0.132E+01
DAV: 5 -0.778097154052E+03 0.33884E+01 -0.44038E+00 3168 0.521E+00 0.702E+00
DAV: 6 -0.777291997368E+03 0.80516E+00 -0.45352E+00 3168 0.510E+00 0.205E+00
DAV: 7 -0.777332392535E+03 -0.40395E-01 -0.86947E-01 3168 0.214E+00 0.181E+00
DAV: 8 -0.777326637818E+03 0.57547E-02 -0.72032E-02 3168 0.583E-01 0.109E+00
DAV: 9 -0.777319337915E+03 0.72999E-02 -0.25509E-02 3168 0.397E-01 0.484E-01
DAV: 10 -0.777316063365E+03 0.32746E-02 -0.86654E-03 3312 0.388E-01 0.220E-01
DAV: 11 -0.777315956459E+03 0.10691E-03 -0.11167E-02 3168 0.275E-01 0.154E-01
DAV: 12 -0.777315739565E+03 0.21689E-03 -0.15244E-03 3168 0.976E-02 0.884E-02
DAV: 13 -0.777315584713E+03 0.15485E-03 -0.22948E-04 3168 0.561E-02 0.484E-02
DAV: 14 -0.777315424630E+03 0.16008E-03 -0.38619E-04 3420 0.104E-01 0.302E-02
DAV: 15 -0.777315439540E+03 -0.14910E-04 -0.29721E-04 3168 0.379E-02 0.257E-02
DAV: 16 -0.777315434179E+03 0.53616E-05 -0.45344E-05 3168 0.178E-02
1550 T= 545. E= -.76964280E+03 F= -.77731543E+03 E0= -.77731949E+03 EK= 0.76726E+01 SP= 0.00E+00 SK= 0.00E+00
1551 T= 524. E= -.76948681E+03 F= -.77686439E+03 E0= -.77686439E+03 EK= 0.73776E+01 SP= 0.00E+00 SK= 0.00E+00
1552 T= 482. E= -.76996398E+03 F= -.77675572E+03 E0= -.77675572E+03 EK= 0.67917E+01 SP= 0.00E+00 SK= 0.00E+00
1553 T= 482. E= -.77019471E+03 F= -.77698627E+03 E0= -.77698627E+03 EK= 0.67916E+01 SP= 0.00E+00 SK= 0.00E+00
1554 T= 503. E= -.77006372E+03 F= -.77715235E+03 E0= -.77715235E+03 EK= 0.70886E+01 SP= 0.00E+00 SK= 0.00E+00
1555 T= 528. E= -.77013725E+03 F= -.77758090E+03 E0= -.77758090E+03 EK= 0.74437E+01 SP= 0.00E+00 SK= 0.00E+00
1556 T= 523. E= -.77000723E+03 F= -.77737448E+03 E0= -.77737448E+03 EK= 0.73672E+01 SP= 0.00E+00 SK= 0.00E+00
1557 T= 532. E= -.76985957E+03 F= -.77735836E+03 E0= -.77735836E+03 EK= 0.74988E+01 SP= 0.00E+00 SK= 0.00E+00
1558 T= 511. E= -.76991433E+03 F= -.77711179E+03 E0= -.77711179E+03 EK= 0.71975E+01 SP= 0.00E+00 SK= 0.00E+00
1559 T= 500. E= -.77030851E+03 F= -.77735099E+03 E0= -.77735099E+03 EK= 0.70425E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757204301943E+03 0.20111E+02 -0.67183E+03 2592 0.170E+02
DAV: 2 -0.782118616376E+03 -0.24914E+02 -0.24901E+02 3168 0.285E+01
DAV: 3 -0.782384380470E+03 -0.26576E+00 -0.26572E+00 3168 0.311E+00
DAV: 4 -0.782391404553E+03 -0.70241E-02 -0.70233E-02 3168 0.455E-01 0.142E+01
DAV: 5 -0.778362684740E+03 0.40287E+01 -0.49987E+00 3132 0.594E+00 0.747E+00
DAV: 6 -0.777492503210E+03 0.87018E+00 -0.56061E+00 3168 0.582E+00 0.220E+00
DAV: 7 -0.777555776755E+03 -0.63274E-01 -0.10793E+00 3168 0.234E+00 0.200E+00
DAV: 8 -0.777551840017E+03 0.39367E-02 -0.83442E-02 3168 0.644E-01 0.110E+00
DAV: 9 -0.777545863814E+03 0.59762E-02 -0.31981E-02 3168 0.421E-01 0.399E-01
DAV: 10 -0.777544962885E+03 0.90093E-03 -0.78144E-03 3348 0.297E-01 0.197E-01
DAV: 11 -0.777544981707E+03 -0.18821E-04 -0.61709E-03 3168 0.194E-01 0.126E-01
DAV: 12 -0.777544846838E+03 0.13487E-03 -0.96306E-04 3168 0.764E-02 0.610E-02
DAV: 13 -0.777544778349E+03 0.68489E-04 -0.17926E-04 3348 0.494E-02 0.277E-02
DAV: 14 -0.777544711612E+03 0.66738E-04 -0.13721E-04 3240 0.648E-02 0.192E-02
DAV: 15 -0.777544717383E+03 -0.57714E-05 -0.14968E-04 3168 0.274E-02 0.140E-02
DAV: 16 -0.777544716292E+03 0.10914E-05 -0.84983E-06 1836 0.688E-03
1560 T= 488. E= -.77067523E+03 F= -.77754472E+03 E0= -.77754890E+03 EK= 0.68695E+01 SP= 0.00E+00 SK= 0.00E+00
1561 T= 489. E= -.77058880E+03 F= -.77747425E+03 E0= -.77747425E+03 EK= 0.68854E+01 SP= 0.00E+00 SK= 0.00E+00
1562 T= 503. E= -.77050139E+03 F= -.77759181E+03 E0= -.77759181E+03 EK= 0.70904E+01 SP= 0.00E+00 SK= 0.00E+00
1563 T= 511. E= -.77054029E+03 F= -.77773385E+03 E0= -.77773385E+03 EK= 0.71936E+01 SP= 0.00E+00 SK= 0.00E+00
1564 T= 489. E= -.77080600E+03 F= -.77769767E+03 E0= -.77769767E+03 EK= 0.68917E+01 SP= 0.00E+00 SK= 0.00E+00
1565 T= 477. E= -.77081053E+03 F= -.77752804E+03 E0= -.77752804E+03 EK= 0.67175E+01 SP= 0.00E+00 SK= 0.00E+00
1566 T= 487. E= -.77068955E+03 F= -.77754888E+03 E0= -.77754888E+03 EK= 0.68593E+01 SP= 0.00E+00 SK= 0.00E+00
1567 T= 508. E= -.77041205E+03 F= -.77756306E+03 E0= -.77756306E+03 EK= 0.71510E+01 SP= 0.00E+00 SK= 0.00E+00
1568 T= 508. E= -.76983701E+03 F= -.77699364E+03 E0= -.77699364E+03 EK= 0.71566E+01 SP= 0.00E+00 SK= 0.00E+00
1569 T= 511. E= -.76956897E+03 F= -.77677461E+03 E0= -.77677461E+03 EK= 0.72056E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753775088153E+03 0.23770E+02 -0.70392E+03 2592 0.173E+02
DAV: 2 -0.781919769101E+03 -0.28145E+02 -0.28131E+02 3168 0.303E+01
DAV: 3 -0.782221567593E+03 -0.30180E+00 -0.30176E+00 3168 0.330E+00
DAV: 4 -0.782229404631E+03 -0.78370E-02 -0.78363E-02 3168 0.486E-01 0.151E+01
DAV: 5 -0.777791744095E+03 0.44377E+01 -0.58062E+00 3096 0.651E+00 0.782E+00
DAV: 6 -0.776900199131E+03 0.89154E+00 -0.61601E+00 3168 0.589E+00 0.241E+00
DAV: 7 -0.776949005728E+03 -0.48807E-01 -0.10810E+00 3132 0.243E+00 0.221E+00
DAV: 8 -0.776949028377E+03 -0.22649E-04 -0.10195E-01 3168 0.666E-01 0.121E+00
DAV: 9 -0.776945170620E+03 0.38578E-02 -0.26248E-02 3168 0.404E-01 0.580E-01
DAV: 10 -0.776943238565E+03 0.19321E-02 -0.92537E-03 3384 0.317E-01 0.197E-01
DAV: 11 -0.776943304208E+03 -0.65643E-04 -0.75276E-03 3168 0.205E-01 0.119E-01
DAV: 12 -0.776943234864E+03 0.69343E-04 -0.82206E-04 3204 0.790E-02 0.570E-02
DAV: 13 -0.776943222777E+03 0.12088E-04 -0.16483E-04 3204 0.395E-02 0.291E-02
DAV: 14 -0.776943197822E+03 0.24955E-04 -0.84256E-05 3096 0.480E-02 0.122E-02
DAV: 15 -0.776943199197E+03 -0.13755E-05 -0.82182E-05 3168 0.227E-02
1570 T= 510. E= -.76975255E+03 F= -.77694320E+03 E0= -.77694735E+03 EK= 0.71907E+01 SP= 0.00E+00 SK= 0.00E+00
1571 T= 474. E= -.76962790E+03 F= -.77630166E+03 E0= -.77630166E+03 EK= 0.66738E+01 SP= 0.00E+00 SK= 0.00E+00
1572 T= 473. E= -.76977316E+03 F= -.77643346E+03 E0= -.77643346E+03 EK= 0.66603E+01 SP= 0.00E+00 SK= 0.00E+00
1573 T= 485. E= -.76959093E+03 F= -.77642092E+03 E0= -.77642092E+03 EK= 0.68300E+01 SP= 0.00E+00 SK= 0.00E+00
1574 T= 536. E= -.76917587E+03 F= -.77673379E+03 E0= -.77673379E+03 EK= 0.75579E+01 SP= 0.00E+00 SK= 0.00E+00
1575 T= 572. E= -.76900197E+03 F= -.77706570E+03 E0= -.77706570E+03 EK= 0.80637E+01 SP= 0.00E+00 SK= 0.00E+00
1576 T= 583. E= -.76907410E+03 F= -.77729518E+03 E0= -.77729518E+03 EK= 0.82211E+01 SP= 0.00E+00 SK= 0.00E+00
1577 T= 570. E= -.76924790E+03 F= -.77728369E+03 E0= -.77728369E+03 EK= 0.80358E+01 SP= 0.00E+00 SK= 0.00E+00
1578 T= 550. E= -.76940717E+03 F= -.77715742E+03 E0= -.77715742E+03 EK= 0.77502E+01 SP= 0.00E+00 SK= 0.00E+00
1579 T= 543. E= -.76941577E+03 F= -.77706118E+03 E0= -.77706118E+03 EK= 0.76454E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756200446101E+03 0.20743E+02 -0.67797E+03 2592 0.170E+02
DAV: 2 -0.781922414153E+03 -0.25722E+02 -0.25708E+02 3168 0.292E+01
DAV: 3 -0.782199261037E+03 -0.27685E+00 -0.27681E+00 3204 0.316E+00
DAV: 4 -0.782205983539E+03 -0.67225E-02 -0.67218E-02 3168 0.451E-01 0.151E+01
DAV: 5 -0.778254574634E+03 0.39514E+01 -0.56248E+00 3060 0.596E+00 0.786E+00
DAV: 6 -0.777436941804E+03 0.81763E+00 -0.49912E+00 3168 0.515E+00 0.260E+00
DAV: 7 -0.777503922514E+03 -0.66981E-01 -0.12028E+00 3168 0.232E+00 0.205E+00
DAV: 8 -0.777496230312E+03 0.76922E-02 -0.10292E-01 3024 0.779E-01 0.125E+00
DAV: 9 -0.777496781608E+03 -0.55130E-03 -0.10391E-01 3132 0.737E-01 0.938E-01
DAV: 10 -0.777488830831E+03 0.79508E-02 -0.56029E-02 3636 0.494E-01 0.387E-01
DAV: 11 -0.777487054494E+03 0.17763E-02 -0.15933E-02 3384 0.324E-01 0.197E-01
DAV: 12 -0.777486775968E+03 0.27853E-03 -0.41109E-03 3168 0.155E-01 0.950E-02
DAV: 13 -0.777486763179E+03 0.12789E-04 -0.64042E-04 3168 0.634E-02 0.564E-02
DAV: 14 -0.777486682425E+03 0.80753E-04 -0.23750E-04 3168 0.557E-02 0.288E-02
DAV: 15 -0.777486652537E+03 0.29888E-04 -0.13358E-04 3384 0.466E-02 0.157E-02
DAV: 16 -0.777486652238E+03 0.29847E-06 -0.87937E-05 3168 0.264E-02
1580 T= 560. E= -.76960184E+03 F= -.77748665E+03 E0= -.77750997E+03 EK= 0.78848E+01 SP= 0.00E+00 SK= 0.00E+00
1581 T= 576. E= -.76880565E+03 F= -.77692470E+03 E0= -.77692470E+03 EK= 0.81191E+01 SP= 0.00E+00 SK= 0.00E+00
1582 T= 572. E= -.76877840E+03 F= -.77684089E+03 E0= -.77684089E+03 EK= 0.80625E+01 SP= 0.00E+00 SK= 0.00E+00
1583 T= 541. E= -.76942116E+03 F= -.77704202E+03 E0= -.77704202E+03 EK= 0.76209E+01 SP= 0.00E+00 SK= 0.00E+00
1584 T= 509. E= -.76990799E+03 F= -.77708472E+03 E0= -.77708472E+03 EK= 0.71767E+01 SP= 0.00E+00 SK= 0.00E+00
1585 T= 482. E= -.77001504E+03 F= -.77680252E+03 E0= -.77680252E+03 EK= 0.67875E+01 SP= 0.00E+00 SK= 0.00E+00
1586 T= 484. E= -.77015875E+03 F= -.77698339E+03 E0= -.77698339E+03 EK= 0.68246E+01 SP= 0.00E+00 SK= 0.00E+00
1587 T= 499. E= -.77022442E+03 F= -.77725024E+03 E0= -.77725024E+03 EK= 0.70258E+01 SP= 0.00E+00 SK= 0.00E+00
1588 T= 496. E= -.77038015E+03 F= -.77737404E+03 E0= -.77737404E+03 EK= 0.69939E+01 SP= 0.00E+00 SK= 0.00E+00
1589 T= 494. E= -.77066926E+03 F= -.77762978E+03 E0= -.77762978E+03 EK= 0.69605E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.762402041380E+03 0.15085E+02 -0.55854E+03 2592 0.155E+02
DAV: 2 -0.782307797645E+03 -0.19906E+02 -0.19898E+02 3168 0.256E+01
DAV: 3 -0.782516412938E+03 -0.20862E+00 -0.20859E+00 3168 0.275E+00
DAV: 4 -0.782521911379E+03 -0.54984E-02 -0.54979E-02 3168 0.406E-01 0.133E+01
DAV: 5 -0.779376603202E+03 0.31453E+01 -0.42511E+00 3096 0.554E+00 0.706E+00
DAV: 6 -0.778747608244E+03 0.62899E+00 -0.52665E+00 3168 0.532E+00 0.238E+00
DAV: 7 -0.778774908752E+03 -0.27301E-01 -0.88625E-01 3276 0.217E+00 0.207E+00
DAV: 8 -0.778760139399E+03 0.14769E-01 -0.11796E-01 3024 0.761E-01 0.127E+00
DAV: 9 -0.778755622574E+03 0.45168E-02 -0.16304E-01 3384 0.707E-01 0.924E-01
DAV: 10 -0.778744412317E+03 0.11210E-01 -0.55604E-02 3564 0.480E-01 0.305E-01
DAV: 11 -0.778744442749E+03 -0.30433E-04 -0.99005E-03 3168 0.278E-01 0.188E-01
DAV: 12 -0.778744060669E+03 0.38208E-03 -0.46545E-03 3168 0.137E-01 0.104E-01
DAV: 13 -0.778743920272E+03 0.14040E-03 -0.37606E-04 3168 0.551E-02 0.565E-02
DAV: 14 -0.778743761834E+03 0.15844E-03 -0.30396E-04 3204 0.809E-02 0.347E-02
DAV: 15 -0.778743710365E+03 0.51469E-04 -0.31814E-04 3456 0.681E-02 0.311E-02
DAV: 16 -0.778743704098E+03 0.62669E-05 -0.19356E-04 3168 0.317E-02 0.167E-02
DAV: 17 -0.778743701421E+03 0.26770E-05 -0.11601E-05 2088 0.992E-03
1590 T= 493. E= -.77179960E+03 F= -.77874370E+03 E0= -.77876235E+03 EK= 0.69441E+01 SP= 0.00E+00 SK= 0.00E+00
1591 T= 487. E= -.77167925E+03 F= -.77853602E+03 E0= -.77853602E+03 EK= 0.68568E+01 SP= 0.00E+00 SK= 0.00E+00
1592 T= 470. E= -.77170847E+03 F= -.77833159E+03 E0= -.77833159E+03 EK= 0.66231E+01 SP= 0.00E+00 SK= 0.00E+00
1593 T= 476. E= -.77154699E+03 F= -.77825917E+03 E0= -.77825917E+03 EK= 0.67122E+01 SP= 0.00E+00 SK= 0.00E+00
1594 T= 484. E= -.77129599E+03 F= -.77811549E+03 E0= -.77811549E+03 EK= 0.68195E+01 SP= 0.00E+00 SK= 0.00E+00
1595 T= 465. E= -.77143329E+03 F= -.77798280E+03 E0= -.77798280E+03 EK= 0.65495E+01 SP= 0.00E+00 SK= 0.00E+00
1596 T= 454. E= -.77114999E+03 F= -.77755119E+03 E0= -.77755119E+03 EK= 0.64012E+01 SP= 0.00E+00 SK= 0.00E+00
1597 T= 479. E= -.77103778E+03 F= -.77778910E+03 E0= -.77778910E+03 EK= 0.67513E+01 SP= 0.00E+00 SK= 0.00E+00
1598 T= 466. E= -.77124230E+03 F= -.77780821E+03 E0= -.77780821E+03 EK= 0.65659E+01 SP= 0.00E+00 SK= 0.00E+00
1599 T= 470. E= -.77100144E+03 F= -.77762493E+03 E0= -.77762493E+03 EK= 0.66235E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758796720384E+03 0.19947E+02 -0.62829E+03 2592 0.164E+02
DAV: 2 -0.782030231417E+03 -0.23234E+02 -0.23224E+02 3168 0.276E+01
DAV: 3 -0.782278806278E+03 -0.24857E+00 -0.24854E+00 3168 0.300E+00
DAV: 4 -0.782285342984E+03 -0.65367E-02 -0.65361E-02 3168 0.441E-01 0.138E+01
DAV: 5 -0.778573891763E+03 0.37115E+01 -0.50958E+00 3132 0.598E+00 0.721E+00
DAV: 6 -0.777760723904E+03 0.81317E+00 -0.51386E+00 3168 0.550E+00 0.212E+00
DAV: 7 -0.777810344150E+03 -0.49620E-01 -0.89610E-01 3168 0.213E+00 0.194E+00
DAV: 8 -0.777807021372E+03 0.33228E-02 -0.78330E-02 3132 0.574E-01 0.114E+00
DAV: 9 -0.777803946213E+03 0.30752E-02 -0.19051E-02 3168 0.387E-01 0.539E-01
DAV: 10 -0.777801631668E+03 0.23145E-02 -0.81015E-03 3276 0.305E-01 0.194E-01
DAV: 11 -0.777801553598E+03 0.78070E-04 -0.72853E-03 3168 0.210E-01 0.120E-01
DAV: 12 -0.777801394025E+03 0.15957E-03 -0.96243E-04 3276 0.914E-02 0.588E-02
DAV: 13 -0.777801321239E+03 0.72786E-04 -0.16199E-04 3204 0.500E-02 0.323E-02
DAV: 14 -0.777801233115E+03 0.88124E-04 -0.15319E-04 3816 0.790E-02 0.136E-02
DAV: 15 -0.777801239938E+03 -0.68233E-05 -0.15794E-04 3168 0.292E-02 0.147E-02
DAV: 16 -0.777801237247E+03 0.26905E-05 -0.13117E-05 2016 0.103E-02
1600 T= 489. E= -.77091497E+03 F= -.77780124E+03 E0= -.77780737E+03 EK= 0.68863E+01 SP= 0.00E+00 SK= 0.00E+00
1601 T= 527. E= -.77002156E+03 F= -.77744227E+03 E0= -.77744227E+03 EK= 0.74207E+01 SP= 0.00E+00 SK= 0.00E+00
1602 T= 510. E= -.76979178E+03 F= -.77697309E+03 E0= -.77697309E+03 EK= 0.71813E+01 SP= 0.00E+00 SK= 0.00E+00
1603 T= 482. E= -.76982858E+03 F= -.77662115E+03 E0= -.77662115E+03 EK= 0.67926E+01 SP= 0.00E+00 SK= 0.00E+00
1604 T= 485. E= -.76968776E+03 F= -.77652528E+03 E0= -.77652528E+03 EK= 0.68375E+01 SP= 0.00E+00 SK= 0.00E+00
1605 T= 509. E= -.76944247E+03 F= -.77661291E+03 E0= -.77661291E+03 EK= 0.71704E+01 SP= 0.00E+00 SK= 0.00E+00
1606 T= 511. E= -.76950686E+03 F= -.77670355E+03 E0= -.77670355E+03 EK= 0.71967E+01 SP= 0.00E+00 SK= 0.00E+00
1607 T= 493. E= -.76965804E+03 F= -.77660053E+03 E0= -.77660053E+03 EK= 0.69425E+01 SP= 0.00E+00 SK= 0.00E+00
1608 T= 500. E= -.76950095E+03 F= -.77654868E+03 E0= -.77654868E+03 EK= 0.70477E+01 SP= 0.00E+00 SK= 0.00E+00
1609 T= 496. E= -.76929135E+03 F= -.77627442E+03 E0= -.77627442E+03 EK= 0.69831E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757810934400E+03 0.19990E+02 -0.62944E+03 2592 0.165E+02
DAV: 2 -0.780750349695E+03 -0.22939E+02 -0.22928E+02 3168 0.275E+01
DAV: 3 -0.780997507118E+03 -0.24716E+00 -0.24712E+00 3168 0.301E+00
DAV: 4 -0.781004228315E+03 -0.67212E-02 -0.67204E-02 3168 0.446E-01 0.136E+01
DAV: 5 -0.777395975955E+03 0.36083E+01 -0.42982E+00 3132 0.543E+00 0.723E+00
DAV: 6 -0.776586502572E+03 0.80947E+00 -0.52431E+00 3168 0.551E+00 0.195E+00
DAV: 7 -0.776646302716E+03 -0.59800E-01 -0.10064E+00 3168 0.226E+00 0.180E+00
DAV: 8 -0.776644716709E+03 0.15860E-02 -0.64987E-02 3168 0.590E-01 0.102E+00
DAV: 9 -0.776638577199E+03 0.61395E-02 -0.35950E-02 3168 0.439E-01 0.388E-01
DAV: 10 -0.776637529761E+03 0.10474E-02 -0.81488E-03 3456 0.326E-01 0.210E-01
DAV: 11 -0.776637527818E+03 0.19431E-05 -0.87614E-03 3168 0.236E-01 0.115E-01
DAV: 12 -0.776637413492E+03 0.11433E-03 -0.13400E-03 3168 0.838E-02 0.589E-02
DAV: 13 -0.776637355117E+03 0.58375E-04 -0.19516E-04 3168 0.545E-02 0.270E-02
DAV: 14 -0.776637299274E+03 0.55842E-04 -0.10454E-04 3384 0.749E-02 0.130E-02
DAV: 15 -0.776637308170E+03 -0.88960E-05 -0.15625E-04 3168 0.276E-02 0.139E-02
DAV: 16 -0.776637306757E+03 0.14132E-05 -0.74079E-06 1944 0.679E-03
1610 T= 519. E= -.76931916E+03 F= -.77663731E+03 E0= -.77664155E+03 EK= 0.73181E+01 SP= 0.00E+00 SK= 0.00E+00
1611 T= 551. E= -.76848761E+03 F= -.77624408E+03 E0= -.77624408E+03 EK= 0.77565E+01 SP= 0.00E+00 SK= 0.00E+00
1612 T= 545. E= -.76819553E+03 F= -.77587122E+03 E0= -.77587122E+03 EK= 0.76757E+01 SP= 0.00E+00 SK= 0.00E+00
1613 T= 545. E= -.76842197E+03 F= -.77610535E+03 E0= -.77610535E+03 EK= 0.76834E+01 SP= 0.00E+00 SK= 0.00E+00
1614 T= 554. E= -.76840958E+03 F= -.77621398E+03 E0= -.77621398E+03 EK= 0.78044E+01 SP= 0.00E+00 SK= 0.00E+00
1615 T= 536. E= -.76870184E+03 F= -.77625318E+03 E0= -.77625318E+03 EK= 0.75513E+01 SP= 0.00E+00 SK= 0.00E+00
1616 T= 499. E= -.76911944E+03 F= -.77614513E+03 E0= -.77614513E+03 EK= 0.70257E+01 SP= 0.00E+00 SK= 0.00E+00
1617 T= 481. E= -.76941634E+03 F= -.77619197E+03 E0= -.77619197E+03 EK= 0.67756E+01 SP= 0.00E+00 SK= 0.00E+00
1618 T= 471. E= -.76932931E+03 F= -.77595882E+03 E0= -.77595882E+03 EK= 0.66295E+01 SP= 0.00E+00 SK= 0.00E+00
1619 T= 496. E= -.76933815E+03 F= -.77631951E+03 E0= -.77631951E+03 EK= 0.69814E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753564139581E+03 0.23073E+02 -0.70226E+03 2592 0.174E+02
DAV: 2 -0.781633058033E+03 -0.28069E+02 -0.28054E+02 3168 0.306E+01
DAV: 3 -0.781943523231E+03 -0.31047E+00 -0.31041E+00 3168 0.334E+00
DAV: 4 -0.781951594491E+03 -0.80713E-02 -0.80703E-02 3168 0.497E-01 0.152E+01
DAV: 5 -0.777537968639E+03 0.44136E+01 -0.54223E+00 3204 0.629E+00 0.800E+00
DAV: 6 -0.776618118517E+03 0.91985E+00 -0.63780E+00 3168 0.595E+00 0.240E+00
DAV: 7 -0.776648183560E+03 -0.30065E-01 -0.11087E+00 3168 0.256E+00 0.203E+00
DAV: 8 -0.776644209815E+03 0.39737E-02 -0.12544E-01 3168 0.757E-01 0.105E+00
DAV: 9 -0.776635765922E+03 0.84439E-02 -0.24563E-02 3168 0.420E-01 0.482E-01
DAV: 10 -0.776632627602E+03 0.31383E-02 -0.11033E-02 3312 0.396E-01 0.193E-01
DAV: 11 -0.776632576550E+03 0.51052E-04 -0.98365E-03 3168 0.231E-01 0.162E-01
DAV: 12 -0.776632372829E+03 0.20372E-03 -0.11477E-03 3312 0.779E-02 0.111E-01
DAV: 13 -0.776632104818E+03 0.26801E-03 -0.56086E-04 3168 0.773E-02 0.528E-02
DAV: 14 -0.776631961784E+03 0.14303E-03 -0.28676E-04 3456 0.830E-02 0.308E-02
DAV: 15 -0.776631930981E+03 0.30803E-04 -0.22786E-04 3420 0.526E-02 0.178E-02
DAV: 16 -0.776631933483E+03 -0.25021E-05 -0.87353E-05 3168 0.231E-02
1620 T= 509. E= -.76945873E+03 F= -.77663193E+03 E0= -.77664960E+03 EK= 0.71732E+01 SP= 0.00E+00 SK= 0.00E+00
1621 T= 545. E= -.76858624E+03 F= -.77626438E+03 E0= -.77626438E+03 EK= 0.76781E+01 SP= 0.00E+00 SK= 0.00E+00
1622 T= 580. E= -.76806142E+03 F= -.77622869E+03 E0= -.77622869E+03 EK= 0.81673E+01 SP= 0.00E+00 SK= 0.00E+00
1623 T= 595. E= -.76812067E+03 F= -.77650171E+03 E0= -.77650171E+03 EK= 0.83810E+01 SP= 0.00E+00 SK= 0.00E+00
1624 T= 571. E= -.76762059E+03 F= -.77567235E+03 E0= -.77567235E+03 EK= 0.80518E+01 SP= 0.00E+00 SK= 0.00E+00
1625 T= 555. E= -.76762285E+03 F= -.77543579E+03 E0= -.77543579E+03 EK= 0.78129E+01 SP= 0.00E+00 SK= 0.00E+00
1626 T= 507. E= -.76770774E+03 F= -.77484783E+03 E0= -.77484783E+03 EK= 0.71401E+01 SP= 0.00E+00 SK= 0.00E+00
1627 T= 567. E= -.76779009E+03 F= -.77577488E+03 E0= -.77577488E+03 EK= 0.79848E+01 SP= 0.00E+00 SK= 0.00E+00
1628 T= 581. E= -.76802498E+03 F= -.77620745E+03 E0= -.77620745E+03 EK= 0.81825E+01 SP= 0.00E+00 SK= 0.00E+00
1629 T= 568. E= -.76843809E+03 F= -.77644034E+03 E0= -.77644034E+03 EK= 0.80023E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756424739817E+03 0.20207E+02 -0.63492E+03 2592 0.165E+02
DAV: 2 -0.781546253877E+03 -0.25122E+02 -0.25107E+02 3132 0.285E+01
DAV: 3 -0.781823427830E+03 -0.27717E+00 -0.27713E+00 3168 0.319E+00
DAV: 4 -0.781830632142E+03 -0.72043E-02 -0.72036E-02 3132 0.465E-01 0.150E+01
DAV: 5 -0.777841566822E+03 0.39891E+01 -0.50345E+00 3168 0.637E+00 0.793E+00
DAV: 6 -0.777008489462E+03 0.83308E+00 -0.56671E+00 3168 0.592E+00 0.233E+00
DAV: 7 -0.777063881340E+03 -0.55392E-01 -0.10646E+00 3168 0.240E+00 0.195E+00
DAV: 8 -0.777059856283E+03 0.40251E-02 -0.86761E-02 3168 0.609E-01 0.109E+00
DAV: 9 -0.777053129979E+03 0.67263E-02 -0.25878E-02 3168 0.443E-01 0.530E-01
DAV: 10 -0.777049074598E+03 0.40554E-02 -0.93027E-03 3312 0.390E-01 0.196E-01
DAV: 11 -0.777048703965E+03 0.37063E-03 -0.10009E-02 3168 0.274E-01 0.125E-01
DAV: 12 -0.777048528008E+03 0.17596E-03 -0.15948E-03 3168 0.106E-01 0.751E-02
DAV: 13 -0.777048367681E+03 0.16033E-03 -0.22360E-04 3168 0.524E-02 0.419E-02
DAV: 14 -0.777048198893E+03 0.16879E-03 -0.37344E-04 3240 0.102E-01 0.268E-02
DAV: 15 -0.777048214420E+03 -0.15527E-04 -0.27941E-04 3168 0.340E-02 0.185E-02
DAV: 16 -0.777048212071E+03 0.23490E-05 -0.24503E-05 2268 0.132E-02
1630 T= 537. E= -.76948909E+03 F= -.77704821E+03 E0= -.77705209E+03 EK= 0.75591E+01 SP= 0.00E+00 SK= 0.00E+00
1631 T= 527. E= -.76909137E+03 F= -.77651054E+03 E0= -.77651054E+03 EK= 0.74192E+01 SP= 0.00E+00 SK= 0.00E+00
1632 T= 559. E= -.76904728E+03 F= -.77692551E+03 E0= -.77692551E+03 EK= 0.78782E+01 SP= 0.00E+00 SK= 0.00E+00
1633 T= 557. E= -.76856146E+03 F= -.77641170E+03 E0= -.77641170E+03 EK= 0.78502E+01 SP= 0.00E+00 SK= 0.00E+00
1634 T= 616. E= -.76833832E+03 F= -.77702328E+03 E0= -.77702328E+03 EK= 0.86850E+01 SP= 0.00E+00 SK= 0.00E+00
1635 T= 610. E= -.76800994E+03 F= -.77660126E+03 E0= -.77660126E+03 EK= 0.85913E+01 SP= 0.00E+00 SK= 0.00E+00
1636 T= 625. E= -.76803645E+03 F= -.77684179E+03 E0= -.77684179E+03 EK= 0.88053E+01 SP= 0.00E+00 SK= 0.00E+00
1637 T= 612. E= -.76712948E+03 F= -.77575094E+03 E0= -.77575094E+03 EK= 0.86215E+01 SP= 0.00E+00 SK= 0.00E+00
1638 T= 641. E= -.76713069E+03 F= -.77615699E+03 E0= -.77615699E+03 EK= 0.90263E+01 SP= 0.00E+00 SK= 0.00E+00
1639 T= 638. E= -.76697124E+03 F= -.77596110E+03 E0= -.77596110E+03 EK= 0.89899E+01 SP= 0.00E+00 SK= 0.00E+00
1640 T= 647. E= -.76742079E+03 F= -.77653708E+03 E0= -.77653708E+03 EK= 0.91163E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.744559050783E+03 0.32489E+02 -0.85621E+03 2592 0.192E+02
DAV: 2 -0.781416408035E+03 -0.36857E+02 -0.36834E+02 3204 0.349E+01
DAV: 3 -0.781816490094E+03 -0.40008E+00 -0.40000E+00 3168 0.381E+00
DAV: 4 -0.781826288700E+03 -0.97986E-02 -0.97973E-02 3168 0.547E-01 0.159E+01
DAV: 5 -0.776940996860E+03 0.48853E+01 -0.63215E+00 3024 0.678E+00 0.831E+00
DAV: 6 -0.775889661150E+03 0.10513E+01 -0.63262E+00 3168 0.586E+00 0.260E+00
DAV: 7 -0.775954462174E+03 -0.64801E-01 -0.12230E+00 3132 0.246E+00 0.206E+00
DAV: 8 -0.775949069304E+03 0.53929E-02 -0.21804E-01 3312 0.825E-01 0.131E+00
DAV: 9 -0.775952505888E+03 -0.34366E-02 -0.16457E-01 3168 0.770E-01 0.836E-01
DAV: 10 -0.775942688945E+03 0.98169E-02 -0.78785E-02 3348 0.490E-01 0.353E-01
DAV: 11 -0.775942418773E+03 0.27017E-03 -0.25857E-02 3276 0.321E-01 0.223E-01
DAV: 12 -0.775942098762E+03 0.32001E-03 -0.53622E-03 3096 0.131E-01 0.108E-01
DAV: 13 -0.775942066333E+03 0.32429E-04 -0.52569E-04 3168 0.477E-02 0.721E-02
DAV: 14 -0.775941966928E+03 0.99405E-04 -0.36889E-04 3204 0.632E-02 0.248E-02
DAV: 15 -0.775941942599E+03 0.24329E-04 -0.17928E-04 3528 0.468E-02 0.198E-02
DAV: 16 -0.775941937210E+03 0.53893E-05 -0.83748E-05 3168 0.266E-02
1641 T= 568. E= -.76794223E+03 F= -.77594194E+03 E0= -.77596383E+03 EK= 0.79997E+01 SP= 0.00E+00 SK= 0.00E+00
1642 T= 577. E= -.76741312E+03 F= -.77554120E+03 E0= -.77554120E+03 EK= 0.81281E+01 SP= 0.00E+00 SK= 0.00E+00
1643 T= 566. E= -.76728292E+03 F= -.77525942E+03 E0= -.77525942E+03 EK= 0.79765E+01 SP= 0.00E+00 SK= 0.00E+00
1644 T= 603. E= -.76738097E+03 F= -.77588015E+03 E0= -.77588015E+03 EK= 0.84992E+01 SP= 0.00E+00 SK= 0.00E+00
1645 T= 579. E= -.76752735E+03 F= -.77567858E+03 E0= -.77567858E+03 EK= 0.81512E+01 SP= 0.00E+00 SK= 0.00E+00
1646 T= 572. E= -.76841737E+03 F= -.77648313E+03 E0= -.77648313E+03 EK= 0.80658E+01 SP= 0.00E+00 SK= 0.00E+00
1647 T= 556. E= -.76885378E+03 F= -.77668430E+03 E0= -.77668430E+03 EK= 0.78305E+01 SP= 0.00E+00 SK= 0.00E+00
1648 T= 570. E= -.76891426E+03 F= -.77693857E+03 E0= -.77693857E+03 EK= 0.80243E+01 SP= 0.00E+00 SK= 0.00E+00
1649 T= 585. E= -.76861097E+03 F= -.77685975E+03 E0= -.77685975E+03 EK= 0.82488E+01 SP= 0.00E+00 SK= 0.00E+00
1650 T= 583. E= -.76891060E+03 F= -.77712959E+03 E0= -.77712959E+03 EK= 0.82190E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752457028580E+03 0.23485E+02 -0.73191E+03 2592 0.178E+02
DAV: 2 -0.782029051180E+03 -0.29572E+02 -0.29554E+02 3168 0.314E+01
DAV: 3 -0.782363346779E+03 -0.33430E+00 -0.33423E+00 3168 0.351E+00
DAV: 4 -0.782372172167E+03 -0.88254E-02 -0.88243E-02 3168 0.516E-01 0.151E+01
DAV: 5 -0.777984680070E+03 0.43875E+01 -0.62272E+00 2880 0.636E+00 0.789E+00
DAV: 6 -0.777052234190E+03 0.93245E+00 -0.59044E+00 3168 0.555E+00 0.274E+00
DAV: 7 -0.777100523602E+03 -0.48289E-01 -0.99537E-01 3168 0.218E+00 0.207E+00
DAV: 8 -0.777089799658E+03 0.10724E-01 -0.10757E-01 3060 0.737E-01 0.116E+00
DAV: 9 -0.777084908462E+03 0.48912E-02 -0.21288E-02 3168 0.396E-01 0.481E-01
DAV: 10 -0.777083441686E+03 0.14668E-02 -0.93921E-03 3168 0.314E-01 0.157E-01
DAV: 11 -0.777083611900E+03 -0.17021E-03 -0.66260E-03 3168 0.206E-01 0.128E-01
DAV: 12 -0.777083535987E+03 0.75913E-04 -0.69814E-04 3060 0.644E-02 0.873E-02
DAV: 13 -0.777083477368E+03 0.58619E-04 -0.30075E-04 3168 0.454E-02 0.380E-02
DAV: 14 -0.777083437485E+03 0.39883E-04 -0.15912E-04 3312 0.600E-02 0.203E-02
DAV: 15 -0.777083436558E+03 0.92763E-06 -0.11523E-04 3168 0.284E-02 0.141E-02
DAV: 16 -0.777083435076E+03 0.14816E-05 -0.16255E-05 1764 0.102E-02
1651 T= 543. E= -.76942870E+03 F= -.77708344E+03 E0= -.77709276E+03 EK= 0.76547E+01 SP= 0.00E+00 SK= 0.00E+00
1652 T= 566. E= -.76937903E+03 F= -.77735510E+03 E0= -.77735510E+03 EK= 0.79761E+01 SP= 0.00E+00 SK= 0.00E+00
1653 T= 555. E= -.76922705E+03 F= -.77704756E+03 E0= -.77704756E+03 EK= 0.78205E+01 SP= 0.00E+00 SK= 0.00E+00
1654 T= 561. E= -.76933629E+03 F= -.77724690E+03 E0= -.77724690E+03 EK= 0.79106E+01 SP= 0.00E+00 SK= 0.00E+00
1655 T= 533. E= -.76922775E+03 F= -.77674303E+03 E0= -.77674303E+03 EK= 0.75153E+01 SP= 0.00E+00 SK= 0.00E+00
1656 T= 526. E= -.76950506E+03 F= -.77691251E+03 E0= -.77691251E+03 EK= 0.74074E+01 SP= 0.00E+00 SK= 0.00E+00
1657 T= 532. E= -.76955380E+03 F= -.77704729E+03 E0= -.77704729E+03 EK= 0.74935E+01 SP= 0.00E+00 SK= 0.00E+00
1658 T= 547. E= -.76922987E+03 F= -.77693332E+03 E0= -.77693332E+03 EK= 0.77034E+01 SP= 0.00E+00 SK= 0.00E+00
1659 T= 586. E= -.76881416E+03 F= -.77706993E+03 E0= -.77706993E+03 EK= 0.82558E+01 SP= 0.00E+00 SK= 0.00E+00
1660 T= 578. E= -.76842441E+03 F= -.77656975E+03 E0= -.77656975E+03 EK= 0.81453E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750886477314E+03 0.26197E+02 -0.75369E+03 2592 0.178E+02
DAV: 2 -0.781941991607E+03 -0.31056E+02 -0.31038E+02 3132 0.317E+01
DAV: 3 -0.782295969806E+03 -0.35398E+00 -0.35391E+00 3168 0.357E+00
DAV: 4 -0.782305127484E+03 -0.91577E-02 -0.91565E-02 3132 0.523E-01 0.148E+01
DAV: 5 -0.777967373851E+03 0.43378E+01 -0.57781E+00 3168 0.649E+00 0.769E+00
DAV: 6 -0.777069033149E+03 0.89834E+00 -0.62759E+00 3168 0.597E+00 0.247E+00
DAV: 7 -0.777109398462E+03 -0.40365E-01 -0.10476E+00 3168 0.236E+00 0.193E+00
DAV: 8 -0.777105408604E+03 0.39899E-02 -0.11743E-01 3168 0.696E-01 0.971E-01
DAV: 9 -0.777101037238E+03 0.43714E-02 -0.15228E-02 3168 0.392E-01 0.446E-01
DAV: 10 -0.777098520687E+03 0.25166E-02 -0.86055E-03 3312 0.351E-01 0.171E-01
DAV: 11 -0.777097131679E+03 0.13890E-02 -0.64607E-03 3096 0.223E-01 0.179E-01
DAV: 12 -0.777097497504E+03 -0.36582E-03 -0.11808E-03 2952 0.662E-02 0.184E-01
DAV: 13 -0.777097949486E+03 -0.45198E-03 -0.21714E-04 3348 0.503E-02 0.168E-01
DAV: 14 -0.777098882804E+03 -0.93332E-03 -0.16974E-03 3960 0.144E-01 0.113E-01
DAV: 15 -0.777099497746E+03 -0.61494E-03 -0.25256E-03 3240 0.171E-01 0.859E-02
DAV: 16 -0.777100104786E+03 -0.60704E-03 -0.17400E-03 3132 0.126E-01 0.147E-01
DAV: 17 -0.777100307474E+03 -0.20269E-03 -0.34180E-04 3132 0.428E-02 0.163E-01
DAV: 18 -0.777100366246E+03 -0.58773E-04 -0.23408E-05 2736 0.114E-02 0.169E-01
DAV: 19 -0.777100056870E+03 0.30938E-03 -0.10029E-04 3204 0.411E-02 0.169E-01
DAV: 20 -0.777098899710E+03 0.11572E-02 -0.22624E-03 3924 0.195E-01 0.155E-01
DAV: 21 -0.777099717680E+03 -0.81797E-03 -0.10728E-03 3888 0.145E-01 0.157E-01
DAV: 22 -0.777100854206E+03 -0.11365E-02 -0.17336E-03 4176 0.161E-01 0.209E-01
DAV: 23 -0.777101188926E+03 -0.33472E-03 -0.62243E-04 3132 0.516E-02 0.238E-01
DAV: 24 -0.777100606069E+03 0.58286E-03 -0.23615E-04 3528 0.625E-02 0.229E-01
DAV: 25 -0.777100556042E+03 0.50027E-04 -0.82438E-05 2988 0.158E-02 0.217E-01
DAV: 26 -0.777100022862E+03 0.53318E-03 -0.23914E-04 3996 0.716E-02 0.189E-01
DAV: 27 -0.777098781457E+03 0.12414E-02 -0.25589E-03 4104 0.218E-01 0.120E-01
DAV: 28 -0.777098850482E+03 -0.69025E-04 -0.11404E-03 3096 0.604E-02 0.918E-02
DAV: 29 -0.777098695275E+03 0.15521E-03 -0.42465E-05 3096 0.280E-02 0.979E-02
DAV: 30 -0.777097784927E+03 0.91035E-03 -0.62457E-04 3852 0.111E-01 0.147E-01
DAV: 31 -0.777098276868E+03 -0.49194E-03 -0.20680E-04 3168 0.529E-02 0.111E-01
DAV: 32 -0.777098511388E+03 -0.23452E-03 -0.10196E-04 3420 0.344E-02 0.976E-02
DAV: 33 -0.777098949518E+03 -0.43813E-03 -0.29521E-04 3960 0.801E-02 0.725E-02
DAV: 34 -0.777099287962E+03 -0.33844E-03 -0.42456E-04 3492 0.772E-02 0.716E-02
DAV: 35 -0.777099315007E+03 -0.27045E-04 -0.14814E-04 2880 0.224E-02 0.814E-02
DAV: 36 -0.777099293541E+03 0.21466E-04 -0.14787E-06 1980 0.519E-03 0.813E-02
DAV: 37 -0.777099204625E+03 0.88916E-04 -0.21022E-05 2484 0.202E-02 0.762E-02
DAV: 38 -0.777099301614E+03 -0.96988E-04 -0.41536E-05 2916 0.209E-02 0.671E-02
DAV: 39 -0.777099366729E+03 -0.65115E-04 -0.18702E-05 2700 0.144E-02 0.664E-02
DAV: 40 -0.777099371508E+03 -0.47788E-05 -0.59767E-06 1728 0.449E-03
1661 T= 573. E= -.76902250E+03 F= -.77709937E+03 E0= -.77710410E+03 EK= 0.80769E+01 SP= 0.00E+00 SK= 0.00E+00
1662 T= 549. E= -.76822868E+03 F= -.77596448E+03 E0= -.77596448E+03 EK= 0.77358E+01 SP= 0.00E+00 SK= 0.00E+00
1663 T= 554. E= -.76814693E+03 F= -.77594648E+03 E0= -.77594648E+03 EK= 0.77995E+01 SP= 0.00E+00 SK= 0.00E+00
1664 T= 531. E= -.76770395E+03 F= -.77517868E+03 E0= -.77517868E+03 EK= 0.74747E+01 SP= 0.00E+00 SK= 0.00E+00
1665 T= 575. E= -.76767051E+03 F= -.77576925E+03 E0= -.77576925E+03 EK= 0.80987E+01 SP= 0.00E+00 SK= 0.00E+00
1666 T= 583. E= -.76722432E+03 F= -.77543266E+03 E0= -.77543266E+03 EK= 0.82083E+01 SP= 0.00E+00 SK= 0.00E+00
1667 T= 650. E= -.76739498E+03 F= -.77655737E+03 E0= -.77655737E+03 EK= 0.91624E+01 SP= 0.00E+00 SK= 0.00E+00
1668 T= 637. E= -.76755611E+03 F= -.77653545E+03 E0= -.77653545E+03 EK= 0.89793E+01 SP= 0.00E+00 SK= 0.00E+00
1669 T= 628. E= -.76816525E+03 F= -.77701462E+03 E0= -.77701462E+03 EK= 0.88494E+01 SP= 0.00E+00 SK= 0.00E+00
1670 T= 621. E= -.76848084E+03 F= -.77722777E+03 E0= -.77722777E+03 EK= 0.87469E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752346915170E+03 0.24752E+02 -0.74573E+03 2592 0.179E+02
DAV: 2 -0.782915433348E+03 -0.30569E+02 -0.30546E+02 3096 0.315E+01
DAV: 3 -0.783264026833E+03 -0.34859E+00 -0.34852E+00 3132 0.360E+00
DAV: 4 -0.783273105004E+03 -0.90782E-02 -0.90768E-02 3168 0.517E-01 0.154E+01
DAV: 5 -0.778931243435E+03 0.43419E+01 -0.55540E+00 3096 0.624E+00 0.814E+00
DAV: 6 -0.778017103389E+03 0.91414E+00 -0.59992E+00 3168 0.600E+00 0.232E+00
DAV: 7 -0.778080291236E+03 -0.63188E-01 -0.11386E+00 3168 0.248E+00 0.197E+00
DAV: 8 -0.778075271825E+03 0.50194E-02 -0.94281E-02 3168 0.681E-01 0.108E+00
DAV: 9 -0.778063925731E+03 0.11346E-01 -0.26954E-02 3168 0.502E-01 0.470E-01
DAV: 10 -0.778058982685E+03 0.49430E-02 -0.15924E-02 3564 0.536E-01 0.288E-01
DAV: 11 -0.778058059872E+03 0.92281E-03 -0.96499E-03 3240 0.240E-01 0.165E-01
DAV: 12 -0.778057244801E+03 0.81507E-03 -0.17254E-03 3168 0.139E-01 0.109E-01
DAV: 13 -0.778056146158E+03 0.10986E-02 -0.97729E-04 4356 0.182E-01 0.875E-02
DAV: 14 -0.778054665719E+03 0.14804E-02 -0.20128E-03 3780 0.241E-01 0.822E-02
DAV: 15 -0.778054127274E+03 0.53844E-03 -0.27448E-03 3168 0.155E-01 0.640E-02
DAV: 16 -0.778053797260E+03 0.33001E-03 -0.60210E-04 3132 0.846E-02 0.483E-02
DAV: 17 -0.778053559095E+03 0.23817E-03 -0.60829E-04 3636 0.962E-02 0.284E-02
DAV: 18 -0.778053555301E+03 0.37934E-05 -0.36872E-04 3168 0.473E-02 0.308E-02
DAV: 19 -0.778053538308E+03 0.16993E-04 -0.93498E-05 2736 0.361E-02 0.274E-02
DAV: 20 -0.778053535349E+03 0.29591E-05 -0.15413E-04 3204 0.304E-02 0.250E-02
DAV: 21 -0.778053520303E+03 0.15046E-04 -0.50878E-05 3168 0.192E-02 0.148E-02
DAV: 22 -0.778053513779E+03 0.65235E-05 -0.44808E-05 2304 0.168E-02
1671 T= 625. E= -.76925035E+03 F= -.77805351E+03 E0= -.77807868E+03 EK= 0.88032E+01 SP= 0.00E+00 SK= 0.00E+00
1672 T= 613. E= -.76882585E+03 F= -.77746944E+03 E0= -.77746944E+03 EK= 0.86436E+01 SP= 0.00E+00 SK= 0.00E+00
1673 T= 580. E= -.76883457E+03 F= -.77700543E+03 E0= -.77700543E+03 EK= 0.81709E+01 SP= 0.00E+00 SK= 0.00E+00
1674 T= 551. E= -.76903348E+03 F= -.77679893E+03 E0= -.77679893E+03 EK= 0.77654E+01 SP= 0.00E+00 SK= 0.00E+00
1675 T= 517. E= -.76904236E+03 F= -.77632484E+03 E0= -.77632484E+03 EK= 0.72825E+01 SP= 0.00E+00 SK= 0.00E+00
1676 T= 500. E= -.76905552E+03 F= -.77609322E+03 E0= -.77609322E+03 EK= 0.70377E+01 SP= 0.00E+00 SK= 0.00E+00
1677 T= 500. E= -.76881626E+03 F= -.77585561E+03 E0= -.77585561E+03 EK= 0.70394E+01 SP= 0.00E+00 SK= 0.00E+00
1678 T= 505. E= -.76891340E+03 F= -.77603124E+03 E0= -.77603124E+03 EK= 0.71178E+01 SP= 0.00E+00 SK= 0.00E+00
1679 T= 496. E= -.76910607E+03 F= -.77609798E+03 E0= -.77609798E+03 EK= 0.69919E+01 SP= 0.00E+00 SK= 0.00E+00
1680 T= 546. E= -.76901750E+03 F= -.77671453E+03 E0= -.77671453E+03 EK= 0.76970E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755243418781E+03 0.22810E+02 -0.68046E+03 2592 0.170E+02
DAV: 2 -0.781990796634E+03 -0.26747E+02 -0.26734E+02 3168 0.298E+01
DAV: 3 -0.782288472853E+03 -0.29768E+00 -0.29763E+00 3168 0.325E+00
DAV: 4 -0.782296410836E+03 -0.79380E-02 -0.79372E-02 3168 0.484E-01 0.148E+01
DAV: 5 -0.778219425369E+03 0.40770E+01 -0.54685E+00 3060 0.631E+00 0.772E+00
DAV: 6 -0.777405317751E+03 0.81411E+00 -0.59277E+00 3168 0.555E+00 0.247E+00
DAV: 7 -0.777437659994E+03 -0.32342E-01 -0.93989E-01 3168 0.215E+00 0.203E+00
DAV: 8 -0.777429630206E+03 0.80298E-02 -0.16979E-01 3168 0.778E-01 0.127E+00
DAV: 9 -0.777428027847E+03 0.16024E-02 -0.22648E-01 3528 0.658E-01 0.883E-01
DAV: 10 -0.777416143262E+03 0.11885E-01 -0.53996E-02 3600 0.458E-01 0.426E-01
DAV: 11 -0.777414254933E+03 0.18883E-02 -0.21311E-02 3420 0.288E-01 0.175E-01
DAV: 12 -0.777414009297E+03 0.24564E-03 -0.45784E-03 3168 0.161E-01 0.113E-01
DAV: 13 -0.777413854532E+03 0.15477E-03 -0.12888E-03 3168 0.736E-02 0.691E-02
DAV: 14 -0.777413704794E+03 0.14974E-03 -0.42254E-04 3348 0.779E-02 0.459E-02
DAV: 15 -0.777413652713E+03 0.52081E-04 -0.38164E-04 3420 0.514E-02 0.195E-02
DAV: 16 -0.777413649318E+03 0.33951E-05 -0.79179E-05 3168 0.251E-02
1681 T= 588. E= -.76913420E+03 F= -.77741365E+03 E0= -.77742862E+03 EK= 0.82794E+01 SP= 0.00E+00 SK= 0.00E+00
1682 T= 597. E= -.76868222E+03 F= -.77709598E+03 E0= -.77709598E+03 EK= 0.84138E+01 SP= 0.00E+00 SK= 0.00E+00
1683 T= 598. E= -.76889857E+03 F= -.77733040E+03 E0= -.77733040E+03 EK= 0.84318E+01 SP= 0.00E+00 SK= 0.00E+00
1684 T= 569. E= -.76952214E+03 F= -.77753793E+03 E0= -.77753793E+03 EK= 0.80158E+01 SP= 0.00E+00 SK= 0.00E+00
1685 T= 521. E= -.76948800E+03 F= -.77682407E+03 E0= -.77682407E+03 EK= 0.73361E+01 SP= 0.00E+00 SK= 0.00E+00
1686 T= 523. E= -.76941664E+03 F= -.77679157E+03 E0= -.77679157E+03 EK= 0.73749E+01 SP= 0.00E+00 SK= 0.00E+00
1687 T= 532. E= -.76938539E+03 F= -.77687738E+03 E0= -.77687738E+03 EK= 0.74920E+01 SP= 0.00E+00 SK= 0.00E+00
1688 T= 577. E= -.76943283E+03 F= -.77756480E+03 E0= -.77756480E+03 EK= 0.81320E+01 SP= 0.00E+00 SK= 0.00E+00
1689 T= 568. E= -.76912658E+03 F= -.77713305E+03 E0= -.77713305E+03 EK= 0.80065E+01 SP= 0.00E+00 SK= 0.00E+00
1690 T= 591. E= -.76940110E+03 F= -.77773055E+03 E0= -.77773055E+03 EK= 0.83295E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756589173409E+03 0.20824E+02 -0.66464E+03 2592 0.169E+02
DAV: 2 -0.781728782995E+03 -0.25140E+02 -0.25127E+02 3168 0.287E+01
DAV: 3 -0.782000487199E+03 -0.27170E+00 -0.27166E+00 3168 0.313E+00
DAV: 4 -0.782007877043E+03 -0.73898E-02 -0.73889E-02 3168 0.464E-01 0.144E+01
DAV: 5 -0.778123091599E+03 0.38848E+01 -0.44295E+00 3060 0.569E+00 0.762E+00
DAV: 6 -0.777212486202E+03 0.91061E+00 -0.53143E+00 3168 0.575E+00 0.227E+00
DAV: 7 -0.777305639204E+03 -0.93153E-01 -0.18047E+00 3024 0.278E+00 0.205E+00
DAV: 8 -0.777264383825E+03 0.41255E-01 -0.14862E-01 3528 0.980E-01 0.134E+00
DAV: 9 -0.777262519650E+03 0.18642E-02 -0.15055E-01 2880 0.690E-01 0.119E+00
DAV: 10 -0.777252829849E+03 0.96898E-02 -0.19047E-01 3996 0.539E-01 0.601E-01
DAV: 11 -0.777248248923E+03 0.45809E-02 -0.58813E-02 3852 0.418E-01 0.312E-01
DAV: 12 -0.777247066573E+03 0.11823E-02 -0.17569E-02 3276 0.274E-01 0.180E-01
DAV: 13 -0.777246611932E+03 0.45464E-03 -0.32185E-03 3168 0.137E-01 0.895E-02
DAV: 14 -0.777246438491E+03 0.17344E-03 -0.11859E-03 3168 0.934E-02 0.831E-02
DAV: 15 -0.777246200138E+03 0.23835E-03 -0.48247E-04 3492 0.896E-02 0.364E-02
DAV: 16 -0.777246139209E+03 0.60929E-04 -0.28944E-04 3312 0.650E-02 0.180E-02
DAV: 17 -0.777246141766E+03 -0.25567E-05 -0.17249E-04 3168 0.374E-02 0.205E-02
DAV: 18 -0.777246140099E+03 0.16667E-05 -0.16139E-05 2232 0.922E-03
1691 T= 545. E= -.76957064E+03 F= -.77724614E+03 E0= -.77727554E+03 EK= 0.76755E+01 SP= 0.00E+00 SK= 0.00E+00
1692 T= 527. E= -.76975039E+03 F= -.77716893E+03 E0= -.77716893E+03 EK= 0.74185E+01 SP= 0.00E+00 SK= 0.00E+00
1693 T= 476. E= -.76977364E+03 F= -.77647352E+03 E0= -.77647352E+03 EK= 0.66999E+01 SP= 0.00E+00 SK= 0.00E+00
1694 T= 479. E= -.76992321E+03 F= -.77667183E+03 E0= -.77667183E+03 EK= 0.67486E+01 SP= 0.00E+00 SK= 0.00E+00
1695 T= 481. E= -.76986603E+03 F= -.77664308E+03 E0= -.77664308E+03 EK= 0.67771E+01 SP= 0.00E+00 SK= 0.00E+00
1696 T= 524. E= -.77007573E+03 F= -.77746200E+03 E0= -.77746200E+03 EK= 0.73863E+01 SP= 0.00E+00 SK= 0.00E+00
1697 T= 540. E= -.76966939E+03 F= -.77727066E+03 E0= -.77727066E+03 EK= 0.76013E+01 SP= 0.00E+00 SK= 0.00E+00
1698 T= 506. E= -.77012093E+03 F= -.77724533E+03 E0= -.77724533E+03 EK= 0.71244E+01 SP= 0.00E+00 SK= 0.00E+00
1699 T= 447. E= -.77042555E+03 F= -.77672695E+03 E0= -.77672695E+03 EK= 0.63014E+01 SP= 0.00E+00 SK= 0.00E+00
1700 T= 444. E= -.77075341E+03 F= -.77700869E+03 E0= -.77700869E+03 EK= 0.62553E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758131769760E+03 0.19114E+02 -0.62123E+03 2592 0.163E+02
DAV: 2 -0.782076411118E+03 -0.23945E+02 -0.23932E+02 3168 0.281E+01
DAV: 3 -0.782339818362E+03 -0.26341E+00 -0.26336E+00 3168 0.308E+00
DAV: 4 -0.782346908753E+03 -0.70904E-02 -0.70896E-02 3168 0.456E-01 0.150E+01
DAV: 5 -0.778137237019E+03 0.42097E+01 -0.55064E+00 3024 0.602E+00 0.779E+00
DAV: 6 -0.777271078047E+03 0.86616E+00 -0.55645E+00 3168 0.529E+00 0.258E+00
DAV: 7 -0.777300698200E+03 -0.29620E-01 -0.98473E-01 3168 0.227E+00 0.210E+00
DAV: 8 -0.777298907781E+03 0.17904E-02 -0.25190E-01 3024 0.817E-01 0.124E+00
DAV: 9 -0.777295333638E+03 0.35741E-02 -0.59397E-02 3240 0.469E-01 0.662E-01
DAV: 10 -0.777293390094E+03 0.19435E-02 -0.18185E-02 3204 0.332E-01 0.225E-01
DAV: 11 -0.777293603636E+03 -0.21354E-03 -0.10282E-02 3492 0.206E-01 0.151E-01
DAV: 12 -0.777293384895E+03 0.21874E-03 -0.31482E-03 3168 0.998E-02 0.859E-02
DAV: 13 -0.777293391955E+03 -0.70603E-05 -0.26106E-04 3168 0.340E-02 0.597E-02
DAV: 14 -0.777293369492E+03 0.22463E-04 -0.42873E-04 3312 0.545E-02 0.240E-02
DAV: 15 -0.777293352685E+03 0.16807E-04 -0.12468E-04 3348 0.332E-02 0.148E-02
DAV: 16 -0.777293345664E+03 0.70213E-05 -0.47401E-05 2988 0.199E-02
1701 T= 432. E= -.77121114E+03 F= -.77729335E+03 E0= -.77730913E+03 EK= 0.60822E+01 SP= 0.00E+00 SK= 0.00E+00
1702 T= 465. E= -.77079029E+03 F= -.77734674E+03 E0= -.77734674E+03 EK= 0.65565E+01 SP= 0.00E+00 SK= 0.00E+00
1703 T= 497. E= -.77034326E+03 F= -.77734177E+03 E0= -.77734177E+03 EK= 0.69985E+01 SP= 0.00E+00 SK= 0.00E+00
1704 T= 532. E= -.77005940E+03 F= -.77754800E+03 E0= -.77754800E+03 EK= 0.74886E+01 SP= 0.00E+00 SK= 0.00E+00
1705 T= 544. E= -.77016901E+03 F= -.77783370E+03 E0= -.77783370E+03 EK= 0.76647E+01 SP= 0.00E+00 SK= 0.00E+00
1706 T= 496. E= -.77030123E+03 F= -.77728928E+03 E0= -.77728928E+03 EK= 0.69881E+01 SP= 0.00E+00 SK= 0.00E+00
1707 T= 486. E= -.77066219E+03 F= -.77751389E+03 E0= -.77751389E+03 EK= 0.68517E+01 SP= 0.00E+00 SK= 0.00E+00
1708 T= 469. E= -.77081087E+03 F= -.77742424E+03 E0= -.77742424E+03 EK= 0.66134E+01 SP= 0.00E+00 SK= 0.00E+00
1709 T= 501. E= -.77095604E+03 F= -.77802159E+03 E0= -.77802159E+03 EK= 0.70656E+01 SP= 0.00E+00 SK= 0.00E+00
1710 T= 531. E= -.77062895E+03 F= -.77810416E+03 E0= -.77810416E+03 EK= 0.74752E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757383228870E+03 0.19910E+02 -0.68305E+03 2592 0.171E+02
DAV: 2 -0.783044765164E+03 -0.25662E+02 -0.25650E+02 3168 0.292E+01
DAV: 3 -0.783321910153E+03 -0.27714E+00 -0.27711E+00 3168 0.315E+00
DAV: 4 -0.783329169191E+03 -0.72590E-02 -0.72584E-02 3168 0.468E-01 0.142E+01
DAV: 5 -0.779312022297E+03 0.40171E+01 -0.53037E+00 3024 0.576E+00 0.738E+00
DAV: 6 -0.778373209813E+03 0.93881E+00 -0.50339E+00 3168 0.520E+00 0.216E+00
DAV: 7 -0.778425653008E+03 -0.52443E-01 -0.88223E-01 3168 0.217E+00 0.177E+00
DAV: 8 -0.778424008837E+03 0.16442E-02 -0.74808E-02 3132 0.592E-01 0.997E-01
DAV: 9 -0.778421391661E+03 0.26172E-02 -0.20314E-02 3168 0.358E-01 0.454E-01
DAV: 10 -0.778420164813E+03 0.12268E-02 -0.58702E-03 3384 0.290E-01 0.170E-01
DAV: 11 -0.778420221896E+03 -0.57083E-04 -0.61198E-03 3168 0.191E-01 0.107E-01
DAV: 12 -0.778420148783E+03 0.73114E-04 -0.64016E-04 3168 0.637E-02 0.555E-02
DAV: 13 -0.778420105810E+03 0.42972E-04 -0.11734E-04 3168 0.418E-02 0.274E-02
DAV: 14 -0.778420062597E+03 0.43214E-04 -0.13017E-04 3168 0.600E-02 0.179E-02
DAV: 15 -0.778420065354E+03 -0.27569E-05 -0.11167E-04 3168 0.262E-02 0.142E-02
DAV: 16 -0.778420063795E+03 0.15584E-05 -0.18377E-05 1944 0.117E-02
1711 T= 537. E= -.77084836E+03 F= -.77842006E+03 E0= -.77842454E+03 EK= 0.75717E+01 SP= 0.00E+00 SK= 0.00E+00
1712 T= 514. E= -.77051707E+03 F= -.77775758E+03 E0= -.77775758E+03 EK= 0.72405E+01 SP= 0.00E+00 SK= 0.00E+00
1713 T= 523. E= -.77010684E+03 F= -.77748190E+03 E0= -.77748190E+03 EK= 0.73751E+01 SP= 0.00E+00 SK= 0.00E+00
1714 T= 516. E= -.76974509E+03 F= -.77702142E+03 E0= -.77702142E+03 EK= 0.72763E+01 SP= 0.00E+00 SK= 0.00E+00
1715 T= 535. E= -.77007905E+03 F= -.77762040E+03 E0= -.77762040E+03 EK= 0.75413E+01 SP= 0.00E+00 SK= 0.00E+00
1716 T= 571. E= -.77016719E+03 F= -.77821548E+03 E0= -.77821548E+03 EK= 0.80483E+01 SP= 0.00E+00 SK= 0.00E+00
1717 T= 566. E= -.77067322E+03 F= -.77865012E+03 E0= -.77865012E+03 EK= 0.79769E+01 SP= 0.00E+00 SK= 0.00E+00
1718 T= 528. E= -.77104474E+03 F= -.77848124E+03 E0= -.77848124E+03 EK= 0.74365E+01 SP= 0.00E+00 SK= 0.00E+00
1719 T= 506. E= -.77110251E+03 F= -.77823392E+03 E0= -.77823392E+03 EK= 0.71314E+01 SP= 0.00E+00 SK= 0.00E+00
1720 T= 539. E= -.77077697E+03 F= -.77836822E+03 E0= -.77836822E+03 EK= 0.75912E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757198813203E+03 0.21221E+02 -0.66770E+03 2592 0.169E+02
DAV: 2 -0.782655987789E+03 -0.25457E+02 -0.25444E+02 3168 0.287E+01
DAV: 3 -0.782937479172E+03 -0.28149E+00 -0.28144E+00 3168 0.319E+00
DAV: 4 -0.782945088153E+03 -0.76090E-02 -0.76080E-02 3168 0.471E-01 0.143E+01
DAV: 5 -0.779082646004E+03 0.38624E+01 -0.46985E+00 3168 0.581E+00 0.763E+00
DAV: 6 -0.778189765770E+03 0.89288E+00 -0.58082E+00 3168 0.619E+00 0.251E+00
DAV: 7 -0.778236517106E+03 -0.46751E-01 -0.14930E+00 3168 0.250E+00 0.240E+00
DAV: 8 -0.778214074927E+03 0.22442E-01 -0.13562E-01 3168 0.804E-01 0.158E+00
DAV: 9 -0.778205486733E+03 0.85882E-02 -0.75730E-02 3168 0.560E-01 0.904E-01
DAV: 10 -0.778198743348E+03 0.67434E-02 -0.75863E-02 3744 0.542E-01 0.480E-01
DAV: 11 -0.778194561150E+03 0.41822E-02 -0.22524E-02 3384 0.370E-01 0.263E-01
DAV: 12 -0.778194332051E+03 0.22910E-03 -0.14022E-02 3168 0.256E-01 0.193E-01
DAV: 13 -0.778193759852E+03 0.57220E-03 -0.42528E-03 3744 0.128E-01 0.117E-01
DAV: 14 -0.778193353302E+03 0.40655E-03 -0.10287E-03 3348 0.108E-01 0.531E-02
DAV: 15 -0.778192915475E+03 0.43783E-03 -0.20111E-04 3564 0.145E-01 0.421E-02
DAV: 16 -0.778192772958E+03 0.14252E-03 -0.58881E-04 3168 0.845E-02 0.385E-02
DAV: 17 -0.778192695984E+03 0.76974E-04 -0.10872E-04 3132 0.353E-02 0.368E-02
DAV: 18 -0.778192699209E+03 -0.32253E-05 -0.22827E-05 2700 0.907E-03
1721 T= 553. E= -.77039611E+03 F= -.77819270E+03 E0= -.77822483E+03 EK= 0.77966E+01 SP= 0.00E+00 SK= 0.00E+00
1722 T= 529. E= -.77007988E+03 F= -.77753486E+03 E0= -.77753486E+03 EK= 0.74550E+01 SP= 0.00E+00 SK= 0.00E+00
1723 T= 533. E= -.76976219E+03 F= -.77727430E+03 E0= -.77727430E+03 EK= 0.75121E+01 SP= 0.00E+00 SK= 0.00E+00
1724 T= 539. E= -.76960303E+03 F= -.77719913E+03 E0= -.77719913E+03 EK= 0.75961E+01 SP= 0.00E+00 SK= 0.00E+00
1725 T= 530. E= -.76943505E+03 F= -.77690127E+03 E0= -.77690127E+03 EK= 0.74662E+01 SP= 0.00E+00 SK= 0.00E+00
1726 T= 559. E= -.76945420E+03 F= -.77732626E+03 E0= -.77732626E+03 EK= 0.78721E+01 SP= 0.00E+00 SK= 0.00E+00
1727 T= 549. E= -.76940463E+03 F= -.77713379E+03 E0= -.77713379E+03 EK= 0.77292E+01 SP= 0.00E+00 SK= 0.00E+00
1728 T= 536. E= -.76935770E+03 F= -.77691042E+03 E0= -.77691042E+03 EK= 0.75527E+01 SP= 0.00E+00 SK= 0.00E+00
1729 T= 520. E= -.76921276E+03 F= -.77653838E+03 E0= -.77653838E+03 EK= 0.73256E+01 SP= 0.00E+00 SK= 0.00E+00
1730 T= 521. E= -.76933362E+03 F= -.77667204E+03 E0= -.77667204E+03 EK= 0.73384E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755889552835E+03 0.22303E+02 -0.66355E+03 2592 0.169E+02
DAV: 2 -0.781453907567E+03 -0.25564E+02 -0.25554E+02 2988 0.290E+01
DAV: 3 -0.781736832420E+03 -0.28292E+00 -0.28287E+00 3168 0.319E+00
DAV: 4 -0.781744052152E+03 -0.72197E-02 -0.72189E-02 3096 0.465E-01 0.142E+01
DAV: 5 -0.777623636912E+03 0.41204E+01 -0.52354E+00 3168 0.610E+00 0.729E+00
DAV: 6 -0.776635043083E+03 0.98859E+00 -0.52345E+00 3168 0.596E+00 0.242E+00
DAV: 7 -0.776681340979E+03 -0.46298E-01 -0.12945E+00 3132 0.265E+00 0.207E+00
DAV: 8 -0.776664661139E+03 0.16680E-01 -0.12157E-01 3168 0.744E-01 0.138E+00
DAV: 9 -0.776650540272E+03 0.14121E-01 -0.58328E-02 3168 0.542E-01 0.663E-01
DAV: 10 -0.776639864478E+03 0.10676E-01 -0.16924E-02 3312 0.584E-01 0.251E-01
DAV: 11 -0.776638507680E+03 0.13568E-02 -0.16861E-02 3204 0.394E-01 0.197E-01
DAV: 12 -0.776638532621E+03 -0.24941E-04 -0.57499E-03 3168 0.166E-01 0.136E-01
DAV: 13 -0.776638158739E+03 0.37388E-03 -0.53971E-04 3168 0.643E-02 0.758E-02
DAV: 14 -0.776637632205E+03 0.52653E-03 -0.11471E-03 3168 0.171E-01 0.534E-02
DAV: 15 -0.776637576360E+03 0.55845E-04 -0.68540E-04 3420 0.867E-02 0.353E-02
DAV: 16 -0.776637582027E+03 -0.56672E-05 -0.32577E-04 3168 0.409E-02 0.208E-02
DAV: 17 -0.776637574692E+03 0.73348E-05 -0.16309E-05 2304 0.152E-02
1731 T= 536. E= -.76909040E+03 F= -.77663757E+03 E0= -.77665440E+03 EK= 0.75472E+01 SP= 0.00E+00 SK= 0.00E+00
1732 T= 560. E= -.76906957E+03 F= -.77695416E+03 E0= -.77695416E+03 EK= 0.78846E+01 SP= 0.00E+00 SK= 0.00E+00
1733 T= 533. E= -.76951487E+03 F= -.77702140E+03 E0= -.77702140E+03 EK= 0.75065E+01 SP= 0.00E+00 SK= 0.00E+00
1734 T= 548. E= -.76956422E+03 F= -.77729051E+03 E0= -.77729051E+03 EK= 0.77263E+01 SP= 0.00E+00 SK= 0.00E+00
1735 T= 578. E= -.76893228E+03 F= -.77707497E+03 E0= -.77707497E+03 EK= 0.81427E+01 SP= 0.00E+00 SK= 0.00E+00
1736 T= 589. E= -.76863674E+03 F= -.77693768E+03 E0= -.77693768E+03 EK= 0.83009E+01 SP= 0.00E+00 SK= 0.00E+00
1737 T= 555. E= -.76892961E+03 F= -.77674991E+03 E0= -.77674991E+03 EK= 0.78203E+01 SP= 0.00E+00 SK= 0.00E+00
1738 T= 571. E= -.76941879E+03 F= -.77746462E+03 E0= -.77746462E+03 EK= 0.80458E+01 SP= 0.00E+00 SK= 0.00E+00
1739 T= 546. E= -.76901253E+03 F= -.77670895E+03 E0= -.77670895E+03 EK= 0.76964E+01 SP= 0.00E+00 SK= 0.00E+00
1740 T= 543. E= -.76937686E+03 F= -.77702863E+03 E0= -.77702863E+03 EK= 0.76518E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754305582771E+03 0.22332E+02 -0.65440E+03 2592 0.168E+02
DAV: 2 -0.781513803302E+03 -0.27208E+02 -0.27190E+02 3168 0.299E+01
DAV: 3 -0.781826690281E+03 -0.31289E+00 -0.31283E+00 3060 0.335E+00
DAV: 4 -0.781834806467E+03 -0.81162E-02 -0.81152E-02 3168 0.495E-01 0.149E+01
DAV: 5 -0.777679687664E+03 0.41551E+01 -0.52425E+00 3024 0.606E+00 0.784E+00
DAV: 6 -0.776649106743E+03 0.10306E+01 -0.53391E+00 3168 0.588E+00 0.258E+00
DAV: 7 -0.776708474054E+03 -0.59367E-01 -0.17763E+00 3168 0.273E+00 0.219E+00
DAV: 8 -0.776683440584E+03 0.25033E-01 -0.13759E-01 3168 0.884E-01 0.145E+00
DAV: 9 -0.776673975411E+03 0.94652E-02 -0.23697E-01 3276 0.910E-01 0.112E+00
DAV: 10 -0.776658812099E+03 0.15163E-01 -0.70146E-02 3528 0.544E-01 0.514E-01
DAV: 11 -0.776654505089E+03 0.43070E-02 -0.15463E-02 3348 0.425E-01 0.257E-01
DAV: 12 -0.776653482278E+03 0.10228E-02 -0.11018E-02 3204 0.311E-01 0.133E-01
DAV: 13 -0.776653174572E+03 0.30771E-03 -0.25238E-03 3168 0.147E-01 0.102E-01
DAV: 14 -0.776652737377E+03 0.43720E-03 -0.46139E-04 3168 0.983E-02 0.473E-02
DAV: 15 -0.776652380280E+03 0.35710E-03 -0.47114E-04 3780 0.147E-01 0.282E-02
DAV: 16 -0.776652343345E+03 0.36934E-04 -0.53650E-04 3168 0.839E-02 0.187E-02
DAV: 17 -0.776652343844E+03 -0.49913E-06 -0.20640E-04 3168 0.380E-02 0.285E-02
DAV: 18 -0.776652334154E+03 0.96907E-05 -0.12681E-05 2304 0.129E-02
1741 T= 516. E= -.76938537E+03 F= -.77665233E+03 E0= -.77667368E+03 EK= 0.72670E+01 SP= 0.00E+00 SK= 0.00E+00
1742 T= 564. E= -.76876557E+03 F= -.77671359E+03 E0= -.77671359E+03 EK= 0.79480E+01 SP= 0.00E+00 SK= 0.00E+00
1743 T= 540. E= -.76879528E+03 F= -.77639956E+03 E0= -.77639956E+03 EK= 0.76043E+01 SP= 0.00E+00 SK= 0.00E+00
1744 T= 546. E= -.76873898E+03 F= -.77643265E+03 E0= -.77643265E+03 EK= 0.76937E+01 SP= 0.00E+00 SK= 0.00E+00
1745 T= 580. E= -.76845762E+03 F= -.77662259E+03 E0= -.77662259E+03 EK= 0.81650E+01 SP= 0.00E+00 SK= 0.00E+00
1746 T= 608. E= -.76856012E+03 F= -.77712253E+03 E0= -.77712253E+03 EK= 0.85624E+01 SP= 0.00E+00 SK= 0.00E+00
1747 T= 594. E= -.76894877E+03 F= -.77732008E+03 E0= -.77732008E+03 EK= 0.83713E+01 SP= 0.00E+00 SK= 0.00E+00
1748 T= 603. E= -.76907889E+03 F= -.77758116E+03 E0= -.77758116E+03 EK= 0.85023E+01 SP= 0.00E+00 SK= 0.00E+00
1749 T= 617. E= -.76889421E+03 F= -.77758238E+03 E0= -.77758238E+03 EK= 0.86882E+01 SP= 0.00E+00 SK= 0.00E+00
1750 T= 622. E= -.76869762E+03 F= -.77746470E+03 E0= -.77746470E+03 EK= 0.87671E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751972197472E+03 0.24680E+02 -0.76640E+03 2592 0.181E+02
DAV: 2 -0.783021542126E+03 -0.31049E+02 -0.31033E+02 3168 0.319E+01
DAV: 3 -0.783361222388E+03 -0.33968E+00 -0.33961E+00 3168 0.352E+00
DAV: 4 -0.783370320468E+03 -0.90981E-02 -0.90967E-02 3168 0.517E-01 0.155E+01
DAV: 5 -0.778685559503E+03 0.46848E+01 -0.59134E+00 3168 0.650E+00 0.815E+00
DAV: 6 -0.777630047403E+03 0.10555E+01 -0.64984E+00 3168 0.641E+00 0.251E+00
DAV: 7 -0.777707570306E+03 -0.77523E-01 -0.14392E+00 3168 0.266E+00 0.237E+00
DAV: 8 -0.777696994005E+03 0.10576E-01 -0.16108E-01 3168 0.717E-01 0.156E+00
DAV: 9 -0.777690982576E+03 0.60114E-02 -0.10882E-01 3168 0.553E-01 0.890E-01
DAV: 10 -0.777681349261E+03 0.96333E-02 -0.41308E-02 3276 0.467E-01 0.299E-01
DAV: 11 -0.777680170978E+03 0.11783E-02 -0.11576E-02 3204 0.339E-01 0.195E-01
DAV: 12 -0.777680237971E+03 -0.66993E-04 -0.54124E-03 3096 0.166E-01 0.109E-01
DAV: 13 -0.777680034211E+03 0.20376E-03 -0.50444E-04 3168 0.592E-02 0.605E-02
DAV: 14 -0.777679748858E+03 0.28535E-03 -0.44608E-04 3168 0.117E-01 0.320E-02
DAV: 15 -0.777679689984E+03 0.58875E-04 -0.36117E-04 3456 0.791E-02 0.240E-02
DAV: 16 -0.777679698027E+03 -0.80434E-05 -0.23521E-04 3168 0.363E-02 0.192E-02
DAV: 17 -0.777679691601E+03 0.64263E-05 -0.15287E-05 2160 0.106E-02
1751 T= 626. E= -.76885522E+03 F= -.77767969E+03 E0= -.77768841E+03 EK= 0.88245E+01 SP= 0.00E+00 SK= 0.00E+00
1752 T= 648. E= -.76823753E+03 F= -.77736612E+03 E0= -.77736612E+03 EK= 0.91286E+01 SP= 0.00E+00 SK= 0.00E+00
1753 T= 668. E= -.76822714E+03 F= -.77764097E+03 E0= -.77764097E+03 EK= 0.94138E+01 SP= 0.00E+00 SK= 0.00E+00
1754 T= 637. E= -.76827805E+03 F= -.77725233E+03 E0= -.77725233E+03 EK= 0.89743E+01 SP= 0.00E+00 SK= 0.00E+00
1755 T= 613. E= -.76829628E+03 F= -.77692992E+03 E0= -.77692992E+03 EK= 0.86336E+01 SP= 0.00E+00 SK= 0.00E+00
1756 T= 577. E= -.76825272E+03 F= -.77637614E+03 E0= -.77637614E+03 EK= 0.81234E+01 SP= 0.00E+00 SK= 0.00E+00
1757 T= 560. E= -.76816262E+03 F= -.77604700E+03 E0= -.77604700E+03 EK= 0.78844E+01 SP= 0.00E+00 SK= 0.00E+00
1758 T= 561. E= -.76832843E+03 F= -.77623846E+03 E0= -.77623846E+03 EK= 0.79100E+01 SP= 0.00E+00 SK= 0.00E+00
1759 T= 576. E= -.76851451E+03 F= -.77662710E+03 E0= -.77662710E+03 EK= 0.81126E+01 SP= 0.00E+00 SK= 0.00E+00
1760 T= 536. E= -.76921376E+03 F= -.77676922E+03 E0= -.77676922E+03 EK= 0.75555E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752198153205E+03 0.25482E+02 -0.72040E+03 2592 0.176E+02
DAV: 2 -0.781886012933E+03 -0.29688E+02 -0.29673E+02 3168 0.310E+01
DAV: 3 -0.782218476413E+03 -0.33246E+00 -0.33242E+00 3168 0.348E+00
DAV: 4 -0.782227363426E+03 -0.88870E-02 -0.88862E-02 3168 0.509E-01 0.148E+01
DAV: 5 -0.778281316835E+03 0.39460E+01 -0.45201E+00 3168 0.549E+00 0.786E+00
DAV: 6 -0.777387900066E+03 0.89342E+00 -0.58950E+00 3168 0.580E+00 0.203E+00
DAV: 7 -0.777456128756E+03 -0.68229E-01 -0.12963E+00 3168 0.253E+00 0.203E+00
DAV: 8 -0.777451470762E+03 0.46580E-02 -0.83029E-02 3168 0.605E-01 0.139E+00
DAV: 9 -0.777443937511E+03 0.75333E-02 -0.62301E-02 3168 0.595E-01 0.797E-01
DAV: 10 -0.777436033503E+03 0.79040E-02 -0.24240E-02 3240 0.571E-01 0.452E-01
DAV: 11 -0.777433067274E+03 0.29662E-02 -0.24145E-02 3168 0.446E-01 0.225E-01
DAV: 12 -0.777432657228E+03 0.41005E-03 -0.61021E-03 3168 0.198E-01 0.122E-01
DAV: 13 -0.777432067003E+03 0.59022E-03 -0.13690E-03 3312 0.147E-01 0.683E-02
DAV: 14 -0.777431701858E+03 0.36515E-03 -0.73551E-04 3852 0.147E-01 0.376E-02
DAV: 15 -0.777431625764E+03 0.76094E-04 -0.61894E-04 3420 0.954E-02 0.326E-02
DAV: 16 -0.777431617444E+03 0.83197E-05 -0.19897E-04 3168 0.363E-02 0.372E-02
DAV: 17 -0.777431606566E+03 0.10878E-04 -0.12840E-05 2016 0.929E-03 0.296E-02
DAV: 18 -0.777431582253E+03 0.24313E-04 -0.45827E-05 3024 0.255E-02 0.101E-02
DAV: 19 -0.777431577520E+03 0.47328E-05 -0.14887E-05 2232 0.166E-02
1761 T= 546. E= -.76974040E+03 F= -.77743158E+03 E0= -.77746481E+03 EK= 0.76912E+01 SP= 0.00E+00 SK= 0.00E+00
1762 T= 588. E= -.76926031E+03 F= -.77754022E+03 E0= -.77754022E+03 EK= 0.82799E+01 SP= 0.00E+00 SK= 0.00E+00
1763 T= 606. E= -.76931720E+03 F= -.77785152E+03 E0= -.77785152E+03 EK= 0.85343E+01 SP= 0.00E+00 SK= 0.00E+00
1764 T= 601. E= -.76890876E+03 F= -.77737984E+03 E0= -.77737984E+03 EK= 0.84711E+01 SP= 0.00E+00 SK= 0.00E+00
1765 T= 585. E= -.76866268E+03 F= -.77691104E+03 E0= -.77691104E+03 EK= 0.82484E+01 SP= 0.00E+00 SK= 0.00E+00
1766 T= 544. E= -.76864463E+03 F= -.77630682E+03 E0= -.77630682E+03 EK= 0.76622E+01 SP= 0.00E+00 SK= 0.00E+00
1767 T= 533. E= -.76858369E+03 F= -.77609868E+03 E0= -.77609868E+03 EK= 0.75150E+01 SP= 0.00E+00 SK= 0.00E+00
1768 T= 545. E= -.76849188E+03 F= -.77617263E+03 E0= -.77617263E+03 EK= 0.76807E+01 SP= 0.00E+00 SK= 0.00E+00
1769 T= 599. E= -.76820718E+03 F= -.77664727E+03 E0= -.77664727E+03 EK= 0.84401E+01 SP= 0.00E+00 SK= 0.00E+00
1770 T= 637. E= -.76796768E+03 F= -.77693648E+03 E0= -.77693648E+03 EK= 0.89688E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.759137980352E+03 0.18294E+02 -0.63559E+03 2592 0.166E+02
DAV: 2 -0.782236892874E+03 -0.23099E+02 -0.23088E+02 3168 0.276E+01
DAV: 3 -0.782483310821E+03 -0.24642E+00 -0.24639E+00 3204 0.296E+00
DAV: 4 -0.782489365931E+03 -0.60551E-02 -0.60545E-02 3168 0.425E-01 0.142E+01
DAV: 5 -0.778662413080E+03 0.38270E+01 -0.47047E+00 3060 0.573E+00 0.749E+00
DAV: 6 -0.777817956918E+03 0.84446E+00 -0.59489E+00 3168 0.563E+00 0.220E+00
DAV: 7 -0.777865301557E+03 -0.47345E-01 -0.95486E-01 3168 0.210E+00 0.211E+00
DAV: 8 -0.777856229123E+03 0.90724E-02 -0.88272E-02 3132 0.650E-01 0.148E+00
DAV: 9 -0.777863220905E+03 -0.69918E-02 -0.16332E-01 3744 0.597E-01 0.118E+00
DAV: 10 -0.777846585679E+03 0.16635E-01 -0.20866E-01 3888 0.637E-01 0.626E-01
DAV: 11 -0.777845115114E+03 0.14706E-02 -0.52099E-02 3168 0.453E-01 0.424E-01
DAV: 12 -0.777843990966E+03 0.11241E-02 -0.33091E-02 3132 0.248E-01 0.309E-01
DAV: 13 -0.777843315752E+03 0.67521E-03 -0.92496E-03 3420 0.131E-01 0.150E-01
DAV: 14 -0.777843126239E+03 0.18951E-03 -0.15259E-03 3276 0.776E-02 0.571E-02
DAV: 15 -0.777843005317E+03 0.12092E-03 -0.43431E-04 3420 0.958E-02 0.459E-02
DAV: 16 -0.777842948847E+03 0.56470E-04 -0.33481E-04 3276 0.627E-02 0.238E-02
DAV: 17 -0.777842942082E+03 0.67651E-05 -0.13236E-04 3168 0.273E-02 0.165E-02
DAV: 18 -0.777842935641E+03 0.64412E-05 -0.11720E-05 2196 0.114E-02
1771 T= 670. E= -.76840751E+03 F= -.77784294E+03 E0= -.77786349E+03 EK= 0.94354E+01 SP= 0.00E+00 SK= 0.00E+00
1772 T= 629. E= -.76826216E+03 F= -.77713043E+03 E0= -.77713043E+03 EK= 0.88683E+01 SP= 0.00E+00 SK= 0.00E+00
1773 T= 611. E= -.76843714E+03 F= -.77704136E+03 E0= -.77704136E+03 EK= 0.86042E+01 SP= 0.00E+00 SK= 0.00E+00
1774 T= 541. E= -.76817608E+03 F= -.77580260E+03 E0= -.77580260E+03 EK= 0.76265E+01 SP= 0.00E+00 SK= 0.00E+00
1775 T= 561. E= -.76834339E+03 F= -.77624697E+03 E0= -.77624697E+03 EK= 0.79036E+01 SP= 0.00E+00 SK= 0.00E+00
1776 T= 515. E= -.76838986E+03 F= -.77564174E+03 E0= -.77564174E+03 EK= 0.72519E+01 SP= 0.00E+00 SK= 0.00E+00
1777 T= 604. E= -.76869298E+03 F= -.77720177E+03 E0= -.77720177E+03 EK= 0.85088E+01 SP= 0.00E+00 SK= 0.00E+00
1778 T= 604. E= -.76849531E+03 F= -.77701165E+03 E0= -.77701165E+03 EK= 0.85163E+01 SP= 0.00E+00 SK= 0.00E+00
1779 T= 626. E= -.76900422E+03 F= -.77782635E+03 E0= -.77782635E+03 EK= 0.88221E+01 SP= 0.00E+00 SK= 0.00E+00
1780 T= 578. E= -.76951911E+03 F= -.77766441E+03 E0= -.77766441E+03 EK= 0.81453E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758225773362E+03 0.19617E+02 -0.64173E+03 2592 0.166E+02
DAV: 2 -0.782004255806E+03 -0.23778E+02 -0.23766E+02 3132 0.281E+01
DAV: 3 -0.782267892600E+03 -0.26364E+00 -0.26360E+00 3168 0.310E+00
DAV: 4 -0.782274975340E+03 -0.70827E-02 -0.70820E-02 3168 0.458E-01 0.144E+01
DAV: 5 -0.778651368753E+03 0.36236E+01 -0.45348E+00 3240 0.583E+00 0.771E+00
DAV: 6 -0.777897279005E+03 0.75409E+00 -0.51955E+00 3168 0.541E+00 0.213E+00
DAV: 7 -0.777949526625E+03 -0.52248E-01 -0.98434E-01 3168 0.232E+00 0.175E+00
DAV: 8 -0.777945836414E+03 0.36902E-02 -0.90078E-02 3168 0.663E-01 0.106E+00
DAV: 9 -0.777943836394E+03 0.20000E-02 -0.84622E-02 3168 0.613E-01 0.690E-01
DAV: 10 -0.777938450492E+03 0.53859E-02 -0.64730E-02 3744 0.490E-01 0.343E-01
DAV: 11 -0.777937402761E+03 0.10477E-02 -0.13416E-02 3312 0.235E-01 0.154E-01
DAV: 12 -0.777937116470E+03 0.28629E-03 -0.21286E-03 3168 0.124E-01 0.915E-02
DAV: 13 -0.777936754065E+03 0.36240E-03 -0.66194E-04 3960 0.112E-01 0.518E-02
DAV: 14 -0.777936454755E+03 0.29931E-03 -0.50110E-04 3780 0.115E-01 0.458E-02
DAV: 15 -0.777936240564E+03 0.21419E-03 -0.49943E-04 3888 0.936E-02 0.314E-02
DAV: 16 -0.777936072612E+03 0.16795E-03 -0.26449E-04 3600 0.859E-02 0.293E-02
DAV: 17 -0.777935922143E+03 0.15047E-03 -0.38341E-04 3996 0.969E-02 0.220E-02
DAV: 18 -0.777935911375E+03 0.10767E-04 -0.37085E-04 3168 0.561E-02 0.219E-02
DAV: 19 -0.777935913859E+03 -0.24840E-05 -0.72278E-05 3024 0.175E-02
1781 T= 550. E= -.77018802E+03 F= -.77793591E+03 E0= -.77796876E+03 EK= 0.77479E+01 SP= 0.00E+00 SK= 0.00E+00
1782 T= 536. E= -.76963847E+03 F= -.77719586E+03 E0= -.77719586E+03 EK= 0.75574E+01 SP= 0.00E+00 SK= 0.00E+00
1783 T= 534. E= -.76938443E+03 F= -.77690197E+03 E0= -.77690197E+03 EK= 0.75175E+01 SP= 0.00E+00 SK= 0.00E+00
1784 T= 550. E= -.76943916E+03 F= -.77719069E+03 E0= -.77719069E+03 EK= 0.77515E+01 SP= 0.00E+00 SK= 0.00E+00
1785 T= 554. E= -.76870328E+03 F= -.77650216E+03 E0= -.77650216E+03 EK= 0.77989E+01 SP= 0.00E+00 SK= 0.00E+00
1786 T= 591. E= -.76895484E+03 F= -.77727562E+03 E0= -.77727562E+03 EK= 0.83208E+01 SP= 0.00E+00 SK= 0.00E+00
1787 T= 577. E= -.76894482E+03 F= -.77707947E+03 E0= -.77707947E+03 EK= 0.81346E+01 SP= 0.00E+00 SK= 0.00E+00
1788 T= 580. E= -.76912761E+03 F= -.77729434E+03 E0= -.77729434E+03 EK= 0.81667E+01 SP= 0.00E+00 SK= 0.00E+00
1789 T= 530. E= -.76907654E+03 F= -.77654015E+03 E0= -.77654015E+03 EK= 0.74636E+01 SP= 0.00E+00 SK= 0.00E+00
1790 T= 572. E= -.76895387E+03 F= -.77701772E+03 E0= -.77701772E+03 EK= 0.80638E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748783966146E+03 0.29152E+02 -0.79016E+03 2592 0.184E+02
DAV: 2 -0.782523782545E+03 -0.33740E+02 -0.33719E+02 3024 0.331E+01
DAV: 3 -0.782912271913E+03 -0.38849E+00 -0.38842E+00 3168 0.378E+00
DAV: 4 -0.782922370320E+03 -0.10098E-01 -0.10097E-01 3132 0.551E-01 0.153E+01
DAV: 5 -0.778059827993E+03 0.48625E+01 -0.62877E+00 3132 0.673E+00 0.799E+00
DAV: 6 -0.776772312391E+03 0.12875E+01 -0.63882E+00 3168 0.674E+00 0.229E+00
DAV: 7 -0.776847900837E+03 -0.75588E-01 -0.16375E+00 3168 0.298E+00 0.221E+00
DAV: 8 -0.776827767638E+03 0.20133E-01 -0.13527E-01 3132 0.805E-01 0.150E+00
DAV: 9 -0.776817131139E+03 0.10636E-01 -0.11933E-01 3312 0.573E-01 0.103E+00
DAV: 10 -0.776805646442E+03 0.11485E-01 -0.17406E-01 3816 0.598E-01 0.508E-01
DAV: 11 -0.776800875919E+03 0.47705E-02 -0.22409E-02 3276 0.411E-01 0.326E-01
DAV: 12 -0.776800142745E+03 0.73317E-03 -0.14163E-02 3168 0.253E-01 0.181E-01
DAV: 13 -0.776799846853E+03 0.29589E-03 -0.25680E-03 3168 0.124E-01 0.909E-02
DAV: 14 -0.776799518810E+03 0.32804E-03 -0.81713E-04 3564 0.113E-01 0.601E-02
DAV: 15 -0.776799412040E+03 0.10677E-03 -0.48844E-04 3312 0.716E-02 0.271E-02
DAV: 16 -0.776799373649E+03 0.38391E-04 -0.14848E-04 3456 0.487E-02 0.162E-02
DAV: 17 -0.776799367605E+03 0.60440E-05 -0.64062E-05 3168 0.270E-02
1791 T= 554. E= -.76899623E+03 F= -.77679937E+03 E0= -.77682948E+03 EK= 0.78031E+01 SP= 0.00E+00 SK= 0.00E+00
1792 T= 555. E= -.76890272E+03 F= -.77671903E+03 E0= -.77671903E+03 EK= 0.78163E+01 SP= 0.00E+00 SK= 0.00E+00
1793 T= 526. E= -.76858132E+03 F= -.77599239E+03 E0= -.77599239E+03 EK= 0.74111E+01 SP= 0.00E+00 SK= 0.00E+00
1794 T= 560. E= -.76862389E+03 F= -.77651700E+03 E0= -.77651700E+03 EK= 0.78931E+01 SP= 0.00E+00 SK= 0.00E+00
1795 T= 570. E= -.76873569E+03 F= -.77676890E+03 E0= -.77676890E+03 EK= 0.80332E+01 SP= 0.00E+00 SK= 0.00E+00
1796 T= 603. E= -.76893693E+03 F= -.77742595E+03 E0= -.77742595E+03 EK= 0.84890E+01 SP= 0.00E+00 SK= 0.00E+00
1797 T= 575. E= -.76888901E+03 F= -.77698992E+03 E0= -.77698992E+03 EK= 0.81009E+01 SP= 0.00E+00 SK= 0.00E+00
1798 T= 559. E= -.76892415E+03 F= -.77679521E+03 E0= -.77679521E+03 EK= 0.78711E+01 SP= 0.00E+00 SK= 0.00E+00
1799 T= 521. E= -.76914905E+03 F= -.77649611E+03 E0= -.77649611E+03 EK= 0.73471E+01 SP= 0.00E+00 SK= 0.00E+00
1800 T= 522. E= -.76928811E+03 F= -.77664869E+03 E0= -.77664869E+03 EK= 0.73606E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756717610087E+03 0.20082E+02 -0.63834E+03 2592 0.166E+02
DAV: 2 -0.781030467711E+03 -0.24313E+02 -0.24299E+02 3168 0.283E+01
DAV: 3 -0.781292376618E+03 -0.26191E+00 -0.26186E+00 3168 0.309E+00
DAV: 4 -0.781299511358E+03 -0.71347E-02 -0.71338E-02 3168 0.455E-01 0.153E+01
DAV: 5 -0.777323705210E+03 0.39758E+01 -0.48296E+00 3168 0.625E+00 0.822E+00
DAV: 6 -0.776424826275E+03 0.89888E+00 -0.60928E+00 3168 0.675E+00 0.225E+00
DAV: 7 -0.776498129375E+03 -0.73303E-01 -0.14115E+00 3132 0.280E+00 0.204E+00
DAV: 8 -0.776488482080E+03 0.96473E-02 -0.99235E-02 3168 0.675E-01 0.127E+00
DAV: 9 -0.776476929415E+03 0.11553E-01 -0.46559E-02 3168 0.500E-01 0.586E-01
DAV: 10 -0.776470188897E+03 0.67405E-02 -0.13712E-02 3348 0.538E-01 0.267E-01
DAV: 11 -0.776468863623E+03 0.13253E-02 -0.15745E-02 3168 0.360E-01 0.168E-01
DAV: 12 -0.776467472620E+03 0.13910E-02 -0.31030E-03 3132 0.169E-01 0.186E-01
DAV: 13 -0.776468470939E+03 -0.99832E-03 -0.85639E-04 3312 0.869E-02 0.170E-01
DAV: 14 -0.776469296597E+03 -0.82566E-03 -0.16473E-03 3888 0.139E-01 0.123E-01
DAV: 15 -0.776469839005E+03 -0.54241E-03 -0.19060E-03 3636 0.152E-01 0.900E-02
DAV: 16 -0.776471219704E+03 -0.13807E-02 -0.23924E-03 3888 0.231E-01 0.135E-01
DAV: 17 -0.776473168488E+03 -0.19488E-02 -0.28571E-03 3168 0.194E-01 0.213E-01
DAV: 18 -0.776470602968E+03 0.25655E-02 -0.27607E-03 3528 0.261E-01 0.172E-01
DAV: 19 -0.776469920849E+03 0.68212E-03 -0.18242E-03 3276 0.129E-01 0.132E-01
DAV: 20 -0.776469867451E+03 0.53398E-04 -0.45290E-04 3132 0.443E-02 0.110E-01
DAV: 21 -0.776468034585E+03 0.18329E-02 -0.22180E-03 4320 0.262E-01 0.157E-01
DAV: 22 -0.776465893663E+03 0.21409E-02 -0.23652E-03 3600 0.181E-01 0.247E-01
DAV: 23 -0.776467493197E+03 -0.15995E-02 -0.10083E-03 3276 0.116E-01 0.157E-01
DAV: 24 -0.776468574034E+03 -0.10808E-02 -0.78256E-04 3888 0.128E-01 0.978E-02
DAV: 25 -0.776469822382E+03 -0.12483E-02 -0.18560E-03 3996 0.238E-01 0.839E-02
DAV: 26 -0.776470433579E+03 -0.61120E-03 -0.16204E-03 3168 0.101E-01 0.117E-01
DAV: 27 -0.776470485256E+03 -0.51677E-04 -0.14109E-04 3024 0.229E-02 0.125E-01
DAV: 28 -0.776470493981E+03 -0.87255E-05 -0.23482E-06 1728 0.325E-03
1801 T= 517. E= -.76918026E+03 F= -.77647049E+03 E0= -.77647475E+03 EK= 0.72902E+01 SP= 0.00E+00 SK= 0.00E+00
1802 T= 565. E= -.76902986E+03 F= -.77698480E+03 E0= -.77698480E+03 EK= 0.79549E+01 SP= 0.00E+00 SK= 0.00E+00
1803 T= 525. E= -.76934246E+03 F= -.77674299E+03 E0= -.77674299E+03 EK= 0.74005E+01 SP= 0.00E+00 SK= 0.00E+00
1804 T= 511. E= -.76977109E+03 F= -.77697155E+03 E0= -.77697155E+03 EK= 0.72005E+01 SP= 0.00E+00 SK= 0.00E+00
1805 T= 494. E= -.76987613E+03 F= -.77683939E+03 E0= -.77683939E+03 EK= 0.69633E+01 SP= 0.00E+00 SK= 0.00E+00
1806 T= 536. E= -.76994016E+03 F= -.77749829E+03 E0= -.77749829E+03 EK= 0.75581E+01 SP= 0.00E+00 SK= 0.00E+00
1807 T= 542. E= -.76983178E+03 F= -.77747287E+03 E0= -.77747287E+03 EK= 0.76411E+01 SP= 0.00E+00 SK= 0.00E+00
1808 T= 542. E= -.76999597E+03 F= -.77762733E+03 E0= -.77762733E+03 EK= 0.76314E+01 SP= 0.00E+00 SK= 0.00E+00
1809 T= 508. E= -.76997029E+03 F= -.77712273E+03 E0= -.77712273E+03 EK= 0.71524E+01 SP= 0.00E+00 SK= 0.00E+00
1810 T= 499. E= -.77010900E+03 F= -.77714453E+03 E0= -.77714453E+03 EK= 0.70355E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757619767433E+03 0.18851E+02 -0.65447E+03 2592 0.168E+02
DAV: 2 -0.783042631362E+03 -0.25423E+02 -0.25409E+02 3168 0.290E+01
DAV: 3 -0.783326389439E+03 -0.28376E+00 -0.28371E+00 3168 0.321E+00
DAV: 4 -0.783334124178E+03 -0.77347E-02 -0.77338E-02 3168 0.479E-01 0.149E+01
DAV: 5 -0.778940261078E+03 0.43939E+01 -0.52666E+00 3096 0.640E+00 0.785E+00
DAV: 6 -0.777869784836E+03 0.10705E+01 -0.60394E+00 3168 0.630E+00 0.226E+00
DAV: 7 -0.777940540877E+03 -0.70756E-01 -0.15354E+00 3168 0.278E+00 0.222E+00
DAV: 8 -0.777925134355E+03 0.15407E-01 -0.14237E-01 3132 0.768E-01 0.154E+00
DAV: 9 -0.777915891101E+03 0.92433E-02 -0.67529E-02 3168 0.555E-01 0.843E-01
DAV: 10 -0.777907277119E+03 0.86140E-02 -0.43263E-02 3312 0.590E-01 0.370E-01
DAV: 11 -0.777905612251E+03 0.16649E-02 -0.22150E-02 3168 0.350E-01 0.223E-01
DAV: 12 -0.777905460588E+03 0.15166E-03 -0.49707E-03 3168 0.165E-01 0.107E-01
DAV: 13 -0.777905099629E+03 0.36096E-03 -0.84065E-04 3168 0.102E-01 0.696E-02
DAV: 14 -0.777904860940E+03 0.23869E-03 -0.47912E-04 3564 0.106E-01 0.299E-02
DAV: 15 -0.777904801555E+03 0.59386E-04 -0.37578E-04 3600 0.778E-02 0.204E-02
DAV: 16 -0.777904812837E+03 -0.11282E-04 -0.19514E-04 3168 0.321E-02 0.245E-02
DAV: 17 -0.777904808434E+03 0.44027E-05 -0.98235E-06 2124 0.741E-03
1811 T= 562. E= -.76998260E+03 F= -.77790481E+03 E0= -.77793811E+03 EK= 0.79222E+01 SP= 0.00E+00 SK= 0.00E+00
1812 T= 581. E= -.76926147E+03 F= -.77744622E+03 E0= -.77744622E+03 EK= 0.81848E+01 SP= 0.00E+00 SK= 0.00E+00
1813 T= 570. E= -.76968945E+03 F= -.77771959E+03 E0= -.77771959E+03 EK= 0.80301E+01 SP= 0.00E+00 SK= 0.00E+00
1814 T= 541. E= -.76974296E+03 F= -.77736305E+03 E0= -.77736305E+03 EK= 0.76201E+01 SP= 0.00E+00 SK= 0.00E+00
1815 T= 551. E= -.76949617E+03 F= -.77725965E+03 E0= -.77725965E+03 EK= 0.77635E+01 SP= 0.00E+00 SK= 0.00E+00
1816 T= 588. E= -.76901182E+03 F= -.77729185E+03 E0= -.77729185E+03 EK= 0.82800E+01 SP= 0.00E+00 SK= 0.00E+00
1817 T= 581. E= -.76859201E+03 F= -.77677358E+03 E0= -.77677358E+03 EK= 0.81816E+01 SP= 0.00E+00 SK= 0.00E+00
1818 T= 588. E= -.76861246E+03 F= -.77689022E+03 E0= -.77689022E+03 EK= 0.82778E+01 SP= 0.00E+00 SK= 0.00E+00
1819 T= 601. E= -.76836323E+03 F= -.77683005E+03 E0= -.77683005E+03 EK= 0.84668E+01 SP= 0.00E+00 SK= 0.00E+00
1820 T= 612. E= -.76833501E+03 F= -.77695592E+03 E0= -.77695592E+03 EK= 0.86209E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750821958925E+03 0.27083E+02 -0.78803E+03 2592 0.184E+02
DAV: 2 -0.782920947336E+03 -0.32099E+02 -0.32081E+02 3168 0.327E+01
DAV: 3 -0.783276557605E+03 -0.35561E+00 -0.35554E+00 3168 0.360E+00
DAV: 4 -0.783285722061E+03 -0.91645E-02 -0.91632E-02 3168 0.527E-01 0.153E+01
DAV: 5 -0.778644922027E+03 0.46408E+01 -0.54601E+00 3168 0.672E+00 0.804E+00
DAV: 6 -0.777459935450E+03 0.11850E+01 -0.63843E+00 3168 0.680E+00 0.240E+00
DAV: 7 -0.777514067046E+03 -0.54132E-01 -0.16211E+00 3168 0.304E+00 0.227E+00
DAV: 8 -0.777499339941E+03 0.14727E-01 -0.28380E-01 2952 0.865E-01 0.158E+00
DAV: 9 -0.777482612952E+03 0.16727E-01 -0.15588E-01 3204 0.676E-01 0.109E+00
DAV: 10 -0.777455680507E+03 0.26932E-01 -0.87975E-02 3024 0.754E-01 0.500E-01
DAV: 11 -0.777454713603E+03 0.96690E-03 -0.10632E-01 3492 0.554E-01 0.863E-01
DAV: 12 -0.777450096708E+03 0.46169E-02 -0.69165E-02 3348 0.265E-01 0.313E-01
DAV: 13 -0.777449280804E+03 0.81590E-03 -0.82151E-03 3096 0.155E-01 0.151E-01
DAV: 14 -0.777448569351E+03 0.71145E-03 -0.40208E-03 3312 0.175E-01 0.217E-01
DAV: 15 -0.777447850622E+03 0.71873E-03 -0.26385E-03 3348 0.126E-01 0.620E-02
DAV: 16 -0.777447868031E+03 -0.17410E-04 -0.89446E-04 3168 0.809E-02 0.584E-02
DAV: 17 -0.777447824187E+03 0.43844E-04 -0.27811E-04 3168 0.448E-02 0.240E-02
DAV: 18 -0.777447811388E+03 0.12799E-04 -0.76365E-05 3204 0.279E-02 0.142E-02
DAV: 19 -0.777447809370E+03 0.20183E-05 -0.27334E-05 2376 0.151E-02
1821 T= 601. E= -.76898097E+03 F= -.77744781E+03 E0= -.77747154E+03 EK= 0.84668E+01 SP= 0.00E+00 SK= 0.00E+00
1822 T= 552. E= -.76888573E+03 F= -.77666361E+03 E0= -.77666361E+03 EK= 0.77779E+01 SP= 0.00E+00 SK= 0.00E+00
1823 T= 527. E= -.76926793E+03 F= -.77669808E+03 E0= -.77669808E+03 EK= 0.74302E+01 SP= 0.00E+00 SK= 0.00E+00
1824 T= 522. E= -.76930384E+03 F= -.77666477E+03 E0= -.77666477E+03 EK= 0.73609E+01 SP= 0.00E+00 SK= 0.00E+00
1825 T= 565. E= -.76889424E+03 F= -.77685162E+03 E0= -.77685162E+03 EK= 0.79574E+01 SP= 0.00E+00 SK= 0.00E+00
1826 T= 562. E= -.76853705E+03 F= -.77645923E+03 E0= -.77645923E+03 EK= 0.79222E+01 SP= 0.00E+00 SK= 0.00E+00
1827 T= 529. E= -.76883794E+03 F= -.77628929E+03 E0= -.77628929E+03 EK= 0.74513E+01 SP= 0.00E+00 SK= 0.00E+00
1828 T= 531. E= -.76885034E+03 F= -.77632943E+03 E0= -.77632943E+03 EK= 0.74791E+01 SP= 0.00E+00 SK= 0.00E+00
1829 T= 538. E= -.76850269E+03 F= -.77608377E+03 E0= -.77608377E+03 EK= 0.75811E+01 SP= 0.00E+00 SK= 0.00E+00
1830 T= 571. E= -.76807688E+03 F= -.77611808E+03 E0= -.77611808E+03 EK= 0.80412E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758142589412E+03 0.19305E+02 -0.60543E+03 2592 0.161E+02
DAV: 2 -0.780541801226E+03 -0.22399E+02 -0.22385E+02 3168 0.273E+01
DAV: 3 -0.780789741778E+03 -0.24794E+00 -0.24789E+00 3168 0.301E+00
DAV: 4 -0.780796259922E+03 -0.65181E-02 -0.65172E-02 3168 0.440E-01 0.139E+01
DAV: 5 -0.777023489509E+03 0.37728E+01 -0.52311E+00 3168 0.623E+00 0.731E+00
DAV: 6 -0.776176981342E+03 0.84651E+00 -0.57889E+00 3204 0.568E+00 0.273E+00
DAV: 7 -0.776161645816E+03 0.15336E-01 -0.95757E-01 3204 0.233E+00 0.224E+00
DAV: 8 -0.776159099981E+03 0.25458E-02 -0.62286E-01 2952 0.124E+00 0.147E+00
DAV: 9 -0.776157559568E+03 0.15404E-02 -0.51824E-01 3888 0.112E+00 0.129E+00
DAV: 10 -0.776131862889E+03 0.25697E-01 -0.11302E-01 3816 0.722E-01 0.479E-01
DAV: 11 -0.776129187872E+03 0.26750E-02 -0.37506E-02 3636 0.389E-01 0.258E-01
DAV: 12 -0.776127891238E+03 0.12966E-02 -0.93619E-03 3456 0.247E-01 0.182E-01
DAV: 13 -0.776127348703E+03 0.54253E-03 -0.37151E-03 3168 0.148E-01 0.106E-01
DAV: 14 -0.776126939581E+03 0.40912E-03 -0.13662E-03 3348 0.122E-01 0.640E-02
DAV: 15 -0.776126802496E+03 0.13708E-03 -0.60370E-04 3456 0.754E-02 0.417E-02
DAV: 16 -0.776126706965E+03 0.95531E-04 -0.26423E-04 3276 0.667E-02 0.228E-02
DAV: 17 -0.776126693832E+03 0.13133E-04 -0.14661E-04 3168 0.368E-02 0.161E-02
DAV: 18 -0.776126688860E+03 0.49720E-05 -0.27439E-05 2448 0.154E-02
1831 T= 558. E= -.76826099E+03 F= -.77612669E+03 E0= -.77616108E+03 EK= 0.78657E+01 SP= 0.00E+00 SK= 0.00E+00
1832 T= 539. E= -.76826968E+03 F= -.77586799E+03 E0= -.77586799E+03 EK= 0.75983E+01 SP= 0.00E+00 SK= 0.00E+00
1833 T= 536. E= -.76872869E+03 F= -.77628488E+03 E0= -.77628488E+03 EK= 0.75562E+01 SP= 0.00E+00 SK= 0.00E+00
1834 T= 553. E= -.76869260E+03 F= -.77648523E+03 E0= -.77648523E+03 EK= 0.77926E+01 SP= 0.00E+00 SK= 0.00E+00
1835 T= 593. E= -.76845058E+03 F= -.77681039E+03 E0= -.77681039E+03 EK= 0.83598E+01 SP= 0.00E+00 SK= 0.00E+00
1836 T= 599. E= -.76829196E+03 F= -.77673821E+03 E0= -.77673821E+03 EK= 0.84462E+01 SP= 0.00E+00 SK= 0.00E+00
1837 T= 575. E= -.76845119E+03 F= -.77655490E+03 E0= -.77655490E+03 EK= 0.81037E+01 SP= 0.00E+00 SK= 0.00E+00
1838 T= 514. E= -.76895004E+03 F= -.77619365E+03 E0= -.77619365E+03 EK= 0.72436E+01 SP= 0.00E+00 SK= 0.00E+00
1839 T= 483. E= -.76923929E+03 F= -.77605133E+03 E0= -.77605133E+03 EK= 0.68120E+01 SP= 0.00E+00 SK= 0.00E+00
1840 T= 515. E= -.76901022E+03 F= -.77626772E+03 E0= -.77626772E+03 EK= 0.72575E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757506015145E+03 0.18621E+02 -0.65939E+03 2592 0.167E+02
DAV: 2 -0.782127013364E+03 -0.24621E+02 -0.24608E+02 3168 0.286E+01
DAV: 3 -0.782395454830E+03 -0.26844E+00 -0.26840E+00 3168 0.312E+00
DAV: 4 -0.782402687442E+03 -0.72326E-02 -0.72318E-02 3168 0.460E-01 0.150E+01
DAV: 5 -0.778026026500E+03 0.43767E+01 -0.50212E+00 3204 0.606E+00 0.803E+00
DAV: 6 -0.776995133454E+03 0.10309E+01 -0.73200E+00 3168 0.642E+00 0.260E+00
DAV: 7 -0.777029263258E+03 -0.34130E-01 -0.14320E+00 3420 0.259E+00 0.246E+00
DAV: 8 -0.777010189911E+03 0.19073E-01 -0.19643E-01 3024 0.831E-01 0.165E+00
DAV: 9 -0.777003372190E+03 0.68177E-02 -0.22023E-01 3528 0.707E-01 0.109E+00
DAV: 10 -0.776987064265E+03 0.16308E-01 -0.66332E-02 3636 0.554E-01 0.477E-01
DAV: 11 -0.776985347908E+03 0.17164E-02 -0.65871E-02 3060 0.444E-01 0.530E-01
DAV: 12 -0.776983218094E+03 0.21298E-02 -0.38538E-02 3456 0.299E-01 0.254E-01
DAV: 13 -0.776982879830E+03 0.33826E-03 -0.14491E-02 3636 0.174E-01 0.243E-01
DAV: 14 -0.776982289420E+03 0.59041E-03 -0.51798E-03 3564 0.100E-01 0.760E-02
DAV: 15 -0.776982009762E+03 0.27966E-03 -0.82796E-04 3168 0.114E-01 0.392E-02
DAV: 16 -0.776981964334E+03 0.45428E-04 -0.43145E-04 3312 0.540E-02 0.270E-02
DAV: 17 -0.776981945999E+03 0.18335E-04 -0.12794E-04 3168 0.313E-02 0.181E-02
DAV: 18 -0.776981933612E+03 0.12388E-04 -0.36647E-05 2304 0.276E-02 0.180E-02
DAV: 19 -0.776981930686E+03 0.29260E-05 -0.48152E-05 2484 0.143E-02
1841 T= 570. E= -.76895210E+03 F= -.77698193E+03 E0= -.77700763E+03 EK= 0.80298E+01 SP= 0.00E+00 SK= 0.00E+00
1842 T= 607. E= -.76879291E+03 F= -.77735072E+03 E0= -.77735072E+03 EK= 0.85578E+01 SP= 0.00E+00 SK= 0.00E+00
1843 T= 621. E= -.76883335E+03 F= -.77757604E+03 E0= -.77757604E+03 EK= 0.87427E+01 SP= 0.00E+00 SK= 0.00E+00
1844 T= 625. E= -.76906164E+03 F= -.77786628E+03 E0= -.77786628E+03 EK= 0.88046E+01 SP= 0.00E+00 SK= 0.00E+00
1845 T= 622. E= -.76891017E+03 F= -.77767224E+03 E0= -.77767224E+03 EK= 0.87621E+01 SP= 0.00E+00 SK= 0.00E+00
1846 T= 653. E= -.76830005E+03 F= -.77749874E+03 E0= -.77749874E+03 EK= 0.91987E+01 SP= 0.00E+00 SK= 0.00E+00
1847 T= 646. E= -.76782182E+03 F= -.77691995E+03 E0= -.77691995E+03 EK= 0.90981E+01 SP= 0.00E+00 SK= 0.00E+00
1848 T= 599. E= -.76802933E+03 F= -.77646190E+03 E0= -.77646190E+03 EK= 0.84326E+01 SP= 0.00E+00 SK= 0.00E+00
1849 T= 592. E= -.76809000E+03 F= -.77643768E+03 E0= -.77643768E+03 EK= 0.83477E+01 SP= 0.00E+00 SK= 0.00E+00
1850 T= 632. E= -.76811196E+03 F= -.77701449E+03 E0= -.77701449E+03 EK= 0.89025E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753050800022E+03 0.23931E+02 -0.77597E+03 2592 0.182E+02
DAV: 2 -0.783407314822E+03 -0.30357E+02 -0.30337E+02 3168 0.316E+01
DAV: 3 -0.783738143130E+03 -0.33083E+00 -0.33076E+00 3168 0.350E+00
DAV: 4 -0.783746973527E+03 -0.88304E-02 -0.88291E-02 3168 0.514E-01 0.159E+01
DAV: 5 -0.779152350284E+03 0.45946E+01 -0.61488E+00 3096 0.596E+00 0.832E+00
DAV: 6 -0.778136930708E+03 0.10154E+01 -0.55498E+00 3168 0.559E+00 0.247E+00
DAV: 7 -0.778211028385E+03 -0.74098E-01 -0.11127E+00 3168 0.244E+00 0.204E+00
DAV: 8 -0.778205028362E+03 0.60000E-02 -0.81154E-02 3168 0.649E-01 0.118E+00
DAV: 9 -0.778198707865E+03 0.63205E-02 -0.37234E-02 3168 0.455E-01 0.460E-01
DAV: 10 -0.778197122692E+03 0.15852E-02 -0.79047E-03 3312 0.341E-01 0.218E-01
DAV: 11 -0.778196898502E+03 0.22419E-03 -0.94957E-03 3168 0.263E-01 0.137E-01
DAV: 12 -0.778196709155E+03 0.18935E-03 -0.16788E-03 3132 0.107E-01 0.668E-02
DAV: 13 -0.778196585126E+03 0.12403E-03 -0.18695E-04 3168 0.586E-02 0.356E-02
DAV: 14 -0.778196433773E+03 0.15135E-03 -0.26299E-04 3420 0.987E-02 0.204E-02
DAV: 15 -0.778196443465E+03 -0.96927E-05 -0.24827E-04 3168 0.368E-02 0.149E-02
DAV: 16 -0.778196442710E+03 0.75511E-06 -0.22584E-05 2484 0.129E-02
1851 T= 673. E= -.76871861E+03 F= -.77819644E+03 E0= -.77820043E+03 EK= 0.94778E+01 SP= 0.00E+00 SK= 0.00E+00
1852 T= 661. E= -.76853972E+03 F= -.77785828E+03 E0= -.77785828E+03 EK= 0.93186E+01 SP= 0.00E+00 SK= 0.00E+00
1853 T= 605. E= -.76916633E+03 F= -.77769316E+03 E0= -.77769316E+03 EK= 0.85268E+01 SP= 0.00E+00 SK= 0.00E+00
1854 T= 532. E= -.76959195E+03 F= -.77708787E+03 E0= -.77708787E+03 EK= 0.74959E+01 SP= 0.00E+00 SK= 0.00E+00
1855 T= 543. E= -.76933623E+03 F= -.77699366E+03 E0= -.77699366E+03 EK= 0.76574E+01 SP= 0.00E+00 SK= 0.00E+00
1856 T= 567. E= -.76892567E+03 F= -.77691425E+03 E0= -.77691425E+03 EK= 0.79886E+01 SP= 0.00E+00 SK= 0.00E+00
1857 T= 568. E= -.76882885E+03 F= -.77683824E+03 E0= -.77683824E+03 EK= 0.80094E+01 SP= 0.00E+00 SK= 0.00E+00
1858 T= 561. E= -.76877991E+03 F= -.77667729E+03 E0= -.77667729E+03 EK= 0.78974E+01 SP= 0.00E+00 SK= 0.00E+00
1859 T= 547. E= -.76903631E+03 F= -.77674103E+03 E0= -.77674103E+03 EK= 0.77047E+01 SP= 0.00E+00 SK= 0.00E+00
1860 T= 555. E= -.76879060E+03 F= -.77660682E+03 E0= -.77660682E+03 EK= 0.78162E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752175968201E+03 0.26020E+02 -0.74743E+03 2592 0.178E+02
DAV: 2 -0.782208349611E+03 -0.30032E+02 -0.30016E+02 3168 0.313E+01
DAV: 3 -0.782539365795E+03 -0.33102E+00 -0.33096E+00 3168 0.349E+00
DAV: 4 -0.782548176198E+03 -0.88104E-02 -0.88094E-02 3168 0.511E-01 0.149E+01
DAV: 5 -0.778192814246E+03 0.43554E+01 -0.55258E+00 3168 0.624E+00 0.779E+00
DAV: 6 -0.777122809176E+03 0.10700E+01 -0.53449E+00 3168 0.615E+00 0.241E+00
DAV: 7 -0.777181677801E+03 -0.58869E-01 -0.12969E+00 3168 0.269E+00 0.207E+00
DAV: 8 -0.777164862911E+03 0.16815E-01 -0.96742E-02 3168 0.710E-01 0.122E+00
DAV: 9 -0.777147856115E+03 0.17007E-01 -0.46353E-02 3168 0.551E-01 0.456E-01
DAV: 10 -0.777142688356E+03 0.51678E-02 -0.11411E-02 3312 0.441E-01 0.236E-01
DAV: 11 -0.777141767740E+03 0.92062E-03 -0.12512E-02 3168 0.333E-01 0.154E-01
DAV: 12 -0.777141440010E+03 0.32773E-03 -0.31008E-03 3168 0.142E-01 0.968E-02
DAV: 13 -0.777141156848E+03 0.28316E-03 -0.51080E-04 3168 0.764E-02 0.557E-02
DAV: 14 -0.777140893991E+03 0.26286E-03 -0.45971E-04 3384 0.116E-01 0.311E-02
DAV: 15 -0.777140893123E+03 0.86786E-06 -0.40294E-04 3168 0.516E-02 0.199E-02
DAV: 16 -0.777140894994E+03 -0.18708E-05 -0.57293E-05 3060 0.160E-02
1861 T= 574. E= -.76905655E+03 F= -.77714089E+03 E0= -.77714508E+03 EK= 0.80843E+01 SP= 0.00E+00 SK= 0.00E+00
1862 T= 563. E= -.76870081E+03 F= -.77662774E+03 E0= -.77662774E+03 EK= 0.79269E+01 SP= 0.00E+00 SK= 0.00E+00
1863 T= 564. E= -.76894702E+03 F= -.77688939E+03 E0= -.77688939E+03 EK= 0.79424E+01 SP= 0.00E+00 SK= 0.00E+00
1864 T= 584. E= -.76909768E+03 F= -.77733136E+03 E0= -.77733136E+03 EK= 0.82337E+01 SP= 0.00E+00 SK= 0.00E+00
1865 T= 584. E= -.76879162E+03 F= -.77701784E+03 E0= -.77701784E+03 EK= 0.82262E+01 SP= 0.00E+00 SK= 0.00E+00
1866 T= 592. E= -.76857155E+03 F= -.77691449E+03 E0= -.77691449E+03 EK= 0.83429E+01 SP= 0.00E+00 SK= 0.00E+00
1867 T= 562. E= -.76873899E+03 F= -.77665752E+03 E0= -.77665752E+03 EK= 0.79185E+01 SP= 0.00E+00 SK= 0.00E+00
1868 T= 533. E= -.76914763E+03 F= -.77665806E+03 E0= -.77665806E+03 EK= 0.75104E+01 SP= 0.00E+00 SK= 0.00E+00
1869 T= 536. E= -.76913319E+03 F= -.77668308E+03 E0= -.77668308E+03 EK= 0.75499E+01 SP= 0.00E+00 SK= 0.00E+00
1870 T= 546. E= -.76892981E+03 F= -.77662593E+03 E0= -.77662593E+03 EK= 0.76961E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751116014509E+03 0.26025E+02 -0.75459E+03 2592 0.180E+02
DAV: 2 -0.782058967258E+03 -0.30943E+02 -0.30926E+02 3060 0.317E+01
DAV: 3 -0.782396930851E+03 -0.33796E+00 -0.33790E+00 3168 0.353E+00
DAV: 4 -0.782405858618E+03 -0.89278E-02 -0.89267E-02 3132 0.515E-01 0.154E+01
DAV: 5 -0.778034309964E+03 0.43715E+01 -0.56346E+00 3024 0.601E+00 0.807E+00
DAV: 6 -0.777137540493E+03 0.89677E+00 -0.62743E+00 3168 0.584E+00 0.252E+00
DAV: 7 -0.777195824352E+03 -0.58284E-01 -0.11590E+00 2916 0.239E+00 0.218E+00
DAV: 8 -0.777186727959E+03 0.90964E-02 -0.88851E-02 3168 0.626E-01 0.130E+00
DAV: 9 -0.777178159795E+03 0.85682E-02 -0.32160E-02 3168 0.458E-01 0.547E-01
DAV: 10 -0.777174633060E+03 0.35267E-02 -0.10882E-02 3168 0.373E-01 0.227E-01
DAV: 11 -0.777173751095E+03 0.88197E-03 -0.11879E-02 2880 0.287E-01 0.195E-01
DAV: 12 -0.777172538819E+03 0.12123E-02 -0.18661E-03 3096 0.112E-01 0.287E-01
DAV: 13 -0.777173303767E+03 -0.76495E-03 -0.89000E-04 3420 0.757E-02 0.167E-01
DAV: 14 -0.777173802376E+03 -0.49861E-03 -0.97008E-04 2880 0.727E-02 0.101E-01
DAV: 15 -0.777173912098E+03 -0.10972E-03 -0.30859E-04 3312 0.825E-02 0.672E-02
DAV: 16 -0.777173995267E+03 -0.83169E-04 -0.48032E-04 4140 0.114E-01 0.523E-02
DAV: 17 -0.777174115453E+03 -0.12019E-03 -0.37347E-04 2988 0.491E-02 0.570E-02
DAV: 18 -0.777174164917E+03 -0.49465E-04 -0.55743E-05 3132 0.194E-02 0.586E-02
DAV: 19 -0.777174213275E+03 -0.48357E-04 -0.15123E-05 2448 0.149E-02 0.588E-02
DAV: 20 -0.777174461397E+03 -0.24812E-03 -0.27880E-04 3780 0.612E-02 0.694E-02
DAV: 21 -0.777174522308E+03 -0.60911E-04 -0.10157E-04 3096 0.184E-02 0.766E-02
DAV: 22 -0.777174601075E+03 -0.78767E-04 -0.13346E-05 2592 0.149E-02 0.814E-02
DAV: 23 -0.777174501879E+03 0.99196E-04 -0.19614E-05 2268 0.175E-02 0.767E-02
DAV: 24 -0.777174444840E+03 0.57039E-04 -0.25561E-05 2844 0.123E-02 0.702E-02
DAV: 25 -0.777174089363E+03 0.35548E-03 -0.53998E-04 3888 0.867E-02 0.513E-02
DAV: 26 -0.777173623052E+03 0.46631E-03 -0.11856E-03 3924 0.113E-01 0.852E-02
DAV: 27 -0.777173682441E+03 -0.59389E-04 -0.33211E-04 2880 0.315E-02 0.741E-02
DAV: 28 -0.777173680050E+03 0.23905E-05 -0.42134E-06 2196 0.384E-03
1871 T= 567. E= -.76918055E+03 F= -.77717368E+03 E0= -.77717985E+03 EK= 0.79931E+01 SP= 0.00E+00 SK= 0.00E+00
1872 T= 596. E= -.76876352E+03 F= -.77715756E+03 E0= -.77715756E+03 EK= 0.83940E+01 SP= 0.00E+00 SK= 0.00E+00
1873 T= 619. E= -.76845626E+03 F= -.77717702E+03 E0= -.77717702E+03 EK= 0.87208E+01 SP= 0.00E+00 SK= 0.00E+00
1874 T= 633. E= -.76854589E+03 F= -.77746920E+03 E0= -.77746920E+03 EK= 0.89233E+01 SP= 0.00E+00 SK= 0.00E+00
1875 T= 611. E= -.76891704E+03 F= -.77753053E+03 E0= -.77753053E+03 EK= 0.86135E+01 SP= 0.00E+00 SK= 0.00E+00
1876 T= 604. E= -.76886317E+03 F= -.77736706E+03 E0= -.77736706E+03 EK= 0.85039E+01 SP= 0.00E+00 SK= 0.00E+00
1877 T= 586. E= -.76848954E+03 F= -.77674510E+03 E0= -.77674510E+03 EK= 0.82556E+01 SP= 0.00E+00 SK= 0.00E+00
1878 T= 568. E= -.76887035E+03 F= -.77687702E+03 E0= -.77687702E+03 EK= 0.80067E+01 SP= 0.00E+00 SK= 0.00E+00
1879 T= 541. E= -.76880669E+03 F= -.77642998E+03 E0= -.77642998E+03 EK= 0.76233E+01 SP= 0.00E+00 SK= 0.00E+00
1880 T= 556. E= -.76869764E+03 F= -.77652639E+03 E0= -.77652639E+03 EK= 0.78288E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.744255038163E+03 0.32919E+02 -0.85644E+03 2592 0.190E+02
DAV: 2 -0.782631352783E+03 -0.38376E+02 -0.38353E+02 3024 0.357E+01
DAV: 3 -0.783076048911E+03 -0.44470E+00 -0.44461E+00 3168 0.401E+00
DAV: 4 -0.783086864715E+03 -0.10816E-01 -0.10814E-01 3060 0.584E-01 0.163E+01
DAV: 5 -0.777826386148E+03 0.52605E+01 -0.77175E+00 3096 0.723E+00 0.825E+00
DAV: 6 -0.776797993599E+03 0.10284E+01 -0.66261E+00 3168 0.596E+00 0.304E+00
DAV: 7 -0.776801083572E+03 -0.30900E-02 -0.11175E+00 3168 0.265E+00 0.232E+00
DAV: 8 -0.776792438670E+03 0.86449E-02 -0.19396E-01 3168 0.999E-01 0.108E+00
DAV: 9 -0.776786157151E+03 0.62815E-02 -0.40895E-02 3132 0.587E-01 0.591E-01
DAV: 10 -0.776781277718E+03 0.48794E-02 -0.26989E-02 3456 0.449E-01 0.279E-01
DAV: 11 -0.776779310268E+03 0.19674E-02 -0.79665E-03 3204 0.261E-01 0.151E-01
DAV: 12 -0.776778977985E+03 0.33228E-03 -0.29545E-03 3168 0.149E-01 0.116E-01
DAV: 13 -0.776778601027E+03 0.37696E-03 -0.46417E-04 3348 0.979E-02 0.565E-02
DAV: 14 -0.776778194194E+03 0.40683E-03 -0.60215E-04 3384 0.150E-01 0.298E-02
DAV: 15 -0.776778190154E+03 0.40401E-05 -0.62821E-04 3168 0.683E-02 0.233E-02
DAV: 16 -0.776778189531E+03 0.62317E-06 -0.89677E-05 3168 0.219E-02
1881 T= 545. E= -.76910190E+03 F= -.77677819E+03 E0= -.77679144E+03 EK= 0.76763E+01 SP= 0.00E+00 SK= 0.00E+00
1882 T= 565. E= -.76813927E+03 F= -.77610078E+03 E0= -.77610078E+03 EK= 0.79615E+01 SP= 0.00E+00 SK= 0.00E+00
1883 T= 573. E= -.76786259E+03 F= -.77594135E+03 E0= -.77594135E+03 EK= 0.80788E+01 SP= 0.00E+00 SK= 0.00E+00
1884 T= 558. E= -.76797066E+03 F= -.77583535E+03 E0= -.77583535E+03 EK= 0.78647E+01 SP= 0.00E+00 SK= 0.00E+00
1885 T= 563. E= -.76793105E+03 F= -.77586256E+03 E0= -.77586256E+03 EK= 0.79315E+01 SP= 0.00E+00 SK= 0.00E+00
1886 T= 596. E= -.76773164E+03 F= -.77613155E+03 E0= -.77613155E+03 EK= 0.83999E+01 SP= 0.00E+00 SK= 0.00E+00
1887 T= 618. E= -.76762388E+03 F= -.77633197E+03 E0= -.77633197E+03 EK= 0.87081E+01 SP= 0.00E+00 SK= 0.00E+00
1888 T= 618. E= -.76757118E+03 F= -.77628518E+03 E0= -.77628518E+03 EK= 0.87140E+01 SP= 0.00E+00 SK= 0.00E+00
1889 T= 613. E= -.76755621E+03 F= -.77619565E+03 E0= -.77619565E+03 EK= 0.86394E+01 SP= 0.00E+00 SK= 0.00E+00
1890 T= 598. E= -.76762144E+03 F= -.77604011E+03 E0= -.77604011E+03 EK= 0.84187E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752863268712E+03 0.23915E+02 -0.70613E+03 2592 0.174E+02
DAV: 2 -0.781182021618E+03 -0.28319E+02 -0.28302E+02 3132 0.305E+01
DAV: 3 -0.781497432217E+03 -0.31541E+00 -0.31534E+00 3132 0.341E+00
DAV: 4 -0.781505908777E+03 -0.84766E-02 -0.84754E-02 3132 0.504E-01 0.155E+01
DAV: 5 -0.777193004261E+03 0.43129E+01 -0.53990E+00 3312 0.622E+00 0.830E+00
DAV: 6 -0.776289541677E+03 0.90346E+00 -0.64170E+00 3168 0.621E+00 0.260E+00
DAV: 7 -0.776344982465E+03 -0.55441E-01 -0.13824E+00 3168 0.252E+00 0.241E+00
DAV: 8 -0.776327135998E+03 0.17846E-01 -0.19122E-01 2988 0.886E-01 0.156E+00
DAV: 9 -0.776327170191E+03 -0.34192E-04 -0.97712E-02 3096 0.624E-01 0.977E-01
DAV: 10 -0.776317743006E+03 0.94272E-02 -0.30470E-02 3240 0.493E-01 0.398E-01
DAV: 11 -0.776314531251E+03 0.32118E-02 -0.22478E-02 3204 0.433E-01 0.273E-01
DAV: 12 -0.776313762043E+03 0.76921E-03 -0.91579E-03 3168 0.233E-01 0.147E-01
DAV: 13 -0.776313316446E+03 0.44560E-03 -0.12543E-03 3168 0.104E-01 0.985E-02
DAV: 14 -0.776312761775E+03 0.55467E-03 -0.10171E-03 3384 0.164E-01 0.543E-02
DAV: 15 -0.776312705201E+03 0.56574E-04 -0.84694E-04 3168 0.737E-02 0.365E-02
DAV: 16 -0.776312645542E+03 0.59659E-04 -0.13436E-04 3420 0.568E-02 0.235E-02
DAV: 17 -0.776312624878E+03 0.20664E-04 -0.14101E-04 3204 0.420E-02 0.186E-02
DAV: 18 -0.776312619032E+03 0.58462E-05 -0.62106E-05 3168 0.259E-02
1891 T= 536. E= -.76876180E+03 F= -.77631262E+03 E0= -.77633365E+03 EK= 0.75508E+01 SP= 0.00E+00 SK= 0.00E+00
1892 T= 507. E= -.76815423E+03 F= -.77530025E+03 E0= -.77530025E+03 EK= 0.71460E+01 SP= 0.00E+00 SK= 0.00E+00
1893 T= 502. E= -.76828306E+03 F= -.77535015E+03 E0= -.77535015E+03 EK= 0.70671E+01 SP= 0.00E+00 SK= 0.00E+00
1894 T= 516. E= -.76864649E+03 F= -.77592047E+03 E0= -.77592047E+03 EK= 0.72740E+01 SP= 0.00E+00 SK= 0.00E+00
1895 T= 532. E= -.76890305E+03 F= -.77639319E+03 E0= -.77639319E+03 EK= 0.74901E+01 SP= 0.00E+00 SK= 0.00E+00
1896 T= 548. E= -.76858956E+03 F= -.77631521E+03 E0= -.77631521E+03 EK= 0.77256E+01 SP= 0.00E+00 SK= 0.00E+00
1897 T= 535. E= -.76827314E+03 F= -.77580443E+03 E0= -.77580443E+03 EK= 0.75313E+01 SP= 0.00E+00 SK= 0.00E+00
1898 T= 512. E= -.76817917E+03 F= -.77539761E+03 E0= -.77539761E+03 EK= 0.72184E+01 SP= 0.00E+00 SK= 0.00E+00
1899 T= 493. E= -.76787910E+03 F= -.77481817E+03 E0= -.77481817E+03 EK= 0.69391E+01 SP= 0.00E+00 SK= 0.00E+00
1900 T= 534. E= -.76838492E+03 F= -.77591490E+03 E0= -.77591490E+03 EK= 0.75300E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757854163095E+03 0.18458E+02 -0.61491E+03 2592 0.163E+02
DAV: 2 -0.780963534758E+03 -0.23109E+02 -0.23096E+02 3168 0.278E+01
DAV: 3 -0.781208505487E+03 -0.24497E+00 -0.24492E+00 3168 0.296E+00
DAV: 4 -0.781215047820E+03 -0.65423E-02 -0.65414E-02 3168 0.439E-01 0.155E+01
DAV: 5 -0.776665106725E+03 0.45499E+01 -0.63455E+00 3024 0.660E+00 0.802E+00
DAV: 6 -0.775751346763E+03 0.91376E+00 -0.58845E+00 3168 0.552E+00 0.272E+00
DAV: 7 -0.775750019305E+03 0.13275E-02 -0.91711E-01 3168 0.225E+00 0.223E+00
DAV: 8 -0.775743165881E+03 0.68534E-02 -0.19110E-01 3168 0.883E-01 0.135E+00
DAV: 9 -0.775755096801E+03 -0.11931E-01 -0.30831E-01 3600 0.734E-01 0.121E+00
DAV: 10 -0.775748020318E+03 0.70765E-02 -0.31477E-01 3780 0.673E-01 0.906E-01
DAV: 11 -0.775730650181E+03 0.17370E-01 -0.60094E-02 3780 0.435E-01 0.255E-01
DAV: 12 -0.775730040967E+03 0.60921E-03 -0.88033E-03 3168 0.262E-01 0.169E-01
DAV: 13 -0.775729798917E+03 0.24205E-03 -0.28927E-03 3168 0.135E-01 0.115E-01
DAV: 14 -0.775729404800E+03 0.39412E-03 -0.54023E-04 3312 0.778E-02 0.698E-02
DAV: 15 -0.775728583642E+03 0.82116E-03 -0.87252E-04 4608 0.146E-01 0.758E-02
DAV: 16 -0.775728849097E+03 -0.26545E-03 -0.34297E-04 3024 0.470E-02 0.675E-02
DAV: 17 -0.775728887583E+03 -0.38486E-04 -0.16978E-04 2880 0.270E-02 0.673E-02
DAV: 18 -0.775729461417E+03 -0.57383E-03 -0.14656E-03 4032 0.139E-01 0.908E-02
DAV: 19 -0.775729872093E+03 -0.41068E-03 -0.13547E-03 3132 0.110E-01 0.111E-01
DAV: 20 -0.775730020313E+03 -0.14822E-03 -0.32585E-04 3168 0.445E-02 0.124E-01
DAV: 21 -0.775730098510E+03 -0.78198E-04 -0.36826E-05 3096 0.188E-02 0.129E-01
DAV: 22 -0.775729822712E+03 0.27580E-03 -0.15414E-04 3888 0.653E-02 0.137E-01
DAV: 23 -0.775729380059E+03 0.44265E-03 -0.54311E-04 3924 0.103E-01 0.139E-01
DAV: 24 -0.775729510900E+03 -0.13084E-03 -0.19570E-04 3168 0.332E-02 0.120E-01
DAV: 25 -0.775729492727E+03 0.18173E-04 -0.45795E-05 2988 0.172E-02 0.117E-01
DAV: 26 -0.775729889815E+03 -0.39709E-03 -0.46153E-04 4356 0.110E-01 0.119E-01
DAV: 27 -0.775730965761E+03 -0.10759E-02 -0.20190E-03 4248 0.220E-01 0.149E-01
DAV: 28 -0.775731191000E+03 -0.22524E-03 -0.11451E-03 3060 0.591E-02 0.185E-01
DAV: 29 -0.775730956459E+03 0.23454E-03 -0.44985E-05 2988 0.334E-02 0.184E-01
DAV: 30 -0.775731264763E+03 -0.30830E-03 -0.42887E-05 2952 0.393E-02 0.194E-01
DAV: 31 -0.775730132196E+03 0.11326E-02 -0.10402E-03 4356 0.173E-01 0.155E-01
DAV: 32 -0.775729730952E+03 0.40124E-03 -0.11045E-03 3672 0.110E-01 0.142E-01
DAV: 33 -0.775729567304E+03 0.16365E-03 -0.41973E-04 3240 0.638E-02 0.128E-01
DAV: 34 -0.775729513026E+03 0.54278E-04 -0.67990E-05 3168 0.234E-02 0.123E-01
DAV: 35 -0.775729443643E+03 0.69383E-04 -0.15411E-05 2484 0.194E-02 0.126E-01
DAV: 36 -0.775729211169E+03 0.23247E-03 -0.11820E-04 3744 0.558E-02 0.136E-01
DAV: 37 -0.775729088731E+03 0.12244E-03 -0.11150E-04 3096 0.310E-02 0.137E-01
DAV: 38 -0.775729156210E+03 -0.67479E-04 -0.28561E-05 3060 0.158E-02 0.128E-01
DAV: 39 -0.775729206297E+03 -0.50087E-04 -0.82124E-06 2232 0.113E-02 0.127E-01
DAV: 40 -0.775729305004E+03 -0.98707E-04 -0.25506E-05 2628 0.227E-02 0.124E-01
DAV: 41 -0.775729738813E+03 -0.43381E-03 -0.48098E-04 4284 0.116E-01 0.115E-01
DAV: 42 -0.775730184421E+03 -0.44561E-03 -0.76882E-04 3744 0.117E-01 0.119E-01
DAV: 43 -0.775730495711E+03 -0.31129E-03 -0.53046E-04 3132 0.701E-02 0.143E-01
DAV: 44 -0.775730481953E+03 0.13759E-04 -0.96414E-05 3024 0.184E-02 0.152E-01
DAV: 45 -0.775730514183E+03 -0.32230E-04 -0.11028E-06 1728 0.648E-03 0.151E-01
DAV: 46 -0.775730500669E+03 0.13514E-04 -0.43868E-07 1728 0.279E-03 0.152E-01
DAV: 47 -0.775730489938E+03 0.10730E-04 -0.18949E-07 1728 0.209E-03 0.152E-01
DAV: 48 -0.775730355949E+03 0.13399E-03 -0.18504E-05 2520 0.254E-02 0.149E-01
DAV: 49 -0.775730192480E+03 0.16347E-03 -0.72655E-05 3384 0.355E-02 0.145E-01
DAV: 50 -0.775730011223E+03 0.18126E-03 -0.91464E-05 3456 0.440E-02 0.141E-01
DAV: 51 -0.775730047526E+03 -0.36303E-04 -0.48952E-05 3024 0.135E-02 0.133E-01
DAV: 52 -0.775729895875E+03 0.15165E-03 -0.32236E-05 2736 0.368E-02 0.135E-01
DAV: 53 -0.775729804241E+03 0.91634E-04 -0.66167E-05 3312 0.263E-02 0.134E-01
DAV: 54 -0.775729804309E+03 -0.67652E-07 -0.19030E-05 2232 0.804E-03
1901 T= 532. E= -.76823996E+03 F= -.77572980E+03 E0= -.77574395E+03 EK= 0.74898E+01 SP= 0.00E+00 SK= 0.00E+00
1902 T= 595. E= -.76800151E+03 F= -.77638553E+03 E0= -.77638553E+03 EK= 0.83840E+01 SP= 0.00E+00 SK= 0.00E+00
1903 T= 571. E= -.76798920E+03 F= -.77603901E+03 E0= -.77603901E+03 EK= 0.80498E+01 SP= 0.00E+00 SK= 0.00E+00
1904 T= 620. E= -.76833303E+03 F= -.77707464E+03 E0= -.77707464E+03 EK= 0.87416E+01 SP= 0.00E+00 SK= 0.00E+00
1905 T= 617. E= -.76783987E+03 F= -.77653365E+03 E0= -.77653365E+03 EK= 0.86938E+01 SP= 0.00E+00 SK= 0.00E+00
1906 T= 637. E= -.76767946E+03 F= -.77665071E+03 E0= -.77665071E+03 EK= 0.89712E+01 SP= 0.00E+00 SK= 0.00E+00
1907 T= 608. E= -.76770168E+03 F= -.77626318E+03 E0= -.77626318E+03 EK= 0.85615E+01 SP= 0.00E+00 SK= 0.00E+00
1908 T= 597. E= -.76769710E+03 F= -.77610569E+03 E0= -.77610569E+03 EK= 0.84086E+01 SP= 0.00E+00 SK= 0.00E+00
1909 T= 573. E= -.76804309E+03 F= -.77611653E+03 E0= -.77611653E+03 EK= 0.80734E+01 SP= 0.00E+00 SK= 0.00E+00
1910 T= 562. E= -.76853673E+03 F= -.77645619E+03 E0= -.77645619E+03 EK= 0.79195E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752560319203E+03 0.23169E+02 -0.75295E+03 2592 0.180E+02
DAV: 2 -0.782487282005E+03 -0.29927E+02 -0.29910E+02 3168 0.316E+01
DAV: 3 -0.782810018864E+03 -0.32274E+00 -0.32267E+00 3168 0.343E+00
DAV: 4 -0.782818493455E+03 -0.84746E-02 -0.84735E-02 3168 0.507E-01 0.163E+01
DAV: 5 -0.778081486461E+03 0.47370E+01 -0.71335E+00 3096 0.696E+00 0.850E+00
DAV: 6 -0.777120723188E+03 0.96076E+00 -0.56821E+00 3168 0.566E+00 0.284E+00
DAV: 7 -0.777172102791E+03 -0.51380E-01 -0.11576E+00 3168 0.261E+00 0.214E+00
DAV: 8 -0.777169221574E+03 0.28812E-02 -0.24915E-01 3420 0.952E-01 0.117E+00
DAV: 9 -0.777154853285E+03 0.14368E-01 -0.31060E-02 3348 0.523E-01 0.529E-01
DAV: 10 -0.777151294649E+03 0.35586E-02 -0.24624E-02 3204 0.514E-01 0.355E-01
DAV: 11 -0.777151006769E+03 0.28788E-03 -0.35735E-02 3564 0.314E-01 0.248E-01
DAV: 12 -0.777149302714E+03 0.17041E-02 -0.22485E-03 3204 0.188E-01 0.161E-01
DAV: 13 -0.777148456213E+03 0.84650E-03 -0.25148E-03 3816 0.189E-01 0.849E-02
DAV: 14 -0.777147829473E+03 0.62674E-03 -0.12133E-03 3744 0.178E-01 0.115E-01
DAV: 15 -0.777147443798E+03 0.38568E-03 -0.10761E-03 3168 0.923E-02 0.848E-02
DAV: 16 -0.777147744458E+03 -0.30066E-03 -0.24802E-04 3348 0.580E-02 0.850E-02
DAV: 17 -0.777148206109E+03 -0.46165E-03 -0.50641E-04 4140 0.125E-01 0.100E-01
DAV: 18 -0.777148801606E+03 -0.59550E-03 -0.84497E-04 4140 0.162E-01 0.117E-01
DAV: 19 -0.777147949329E+03 0.85228E-03 -0.11166E-03 3960 0.211E-01 0.106E-01
DAV: 20 -0.777147358363E+03 0.59097E-03 -0.12915E-03 3996 0.134E-01 0.109E-01
DAV: 21 -0.777147943259E+03 -0.58490E-03 -0.28216E-04 3744 0.120E-01 0.854E-02
DAV: 22 -0.777148823431E+03 -0.88017E-03 -0.16723E-03 4500 0.267E-01 0.656E-02
DAV: 23 -0.777151749062E+03 -0.29256E-02 -0.58880E-03 4284 0.385E-01 0.181E-01
DAV: 24 -0.777154299521E+03 -0.25505E-02 -0.52978E-03 3168 0.208E-01 0.278E-01
DAV: 25 -0.777154018728E+03 0.28079E-03 -0.84471E-04 3024 0.560E-02 0.292E-01
DAV: 26 -0.777153591057E+03 0.42767E-03 -0.42818E-05 2988 0.292E-02 0.283E-01
DAV: 27 -0.777153060026E+03 0.53103E-03 -0.66414E-05 3348 0.395E-02 0.270E-01
DAV: 28 -0.777152177942E+03 0.88208E-03 -0.14012E-04 3924 0.711E-02 0.258E-01
DAV: 29 -0.777152040719E+03 0.13722E-03 -0.20208E-04 3168 0.370E-02 0.293E-01
DAV: 30 -0.777151663942E+03 0.37678E-03 -0.59055E-05 3348 0.336E-02 0.272E-01
DAV: 31 -0.777151558494E+03 0.10545E-03 -0.42683E-05 3168 0.156E-02 0.260E-01
DAV: 32 -0.777151529903E+03 0.28591E-04 -0.32211E-06 1800 0.430E-03 0.256E-01
DAV: 33 -0.777150088534E+03 0.14414E-02 -0.76689E-04 4536 0.144E-01 0.189E-01
DAV: 34 -0.777148486873E+03 0.16017E-02 -0.25741E-03 4644 0.259E-01 0.120E-01
DAV: 35 -0.777147879898E+03 0.60698E-03 -0.24058E-03 3492 0.193E-01 0.992E-02
DAV: 36 -0.777147635379E+03 0.24452E-03 -0.11684E-03 3060 0.103E-01 0.798E-02
DAV: 37 -0.777147660381E+03 -0.25001E-04 -0.15686E-04 2952 0.225E-02 0.721E-02
DAV: 38 -0.777147404026E+03 0.25635E-03 -0.33679E-05 3852 0.491E-02 0.846E-02
DAV: 39 -0.777146945709E+03 0.45832E-03 -0.17542E-04 4068 0.753E-02 0.104E-01
DAV: 40 -0.777146444090E+03 0.50162E-03 -0.25680E-04 3816 0.736E-02 0.117E-01
DAV: 41 -0.777146434435E+03 0.96552E-05 -0.14732E-04 2916 0.226E-02 0.114E-01
DAV: 42 -0.777146469714E+03 -0.35279E-04 -0.53585E-07 1944 0.565E-03 0.112E-01
DAV: 43 -0.777146340743E+03 0.12897E-03 0.11584E-07 2052 0.160E-02 0.117E-01
DAV: 44 -0.777146323629E+03 0.17115E-04 -0.53927E-06 1728 0.427E-03 0.116E-01
DAV: 45 -0.777146402413E+03 -0.78784E-04 -0.50296E-07 1980 0.102E-02 0.113E-01
DAV: 46 -0.777147239738E+03 -0.83733E-03 -0.22990E-04 4392 0.128E-01 0.784E-02
DAV: 47 -0.777147601333E+03 -0.36159E-03 -0.41688E-04 3168 0.690E-02 0.722E-02
DAV: 48 -0.777147730280E+03 -0.12895E-03 -0.15476E-04 3024 0.330E-02 0.723E-02
DAV: 49 -0.777147720687E+03 0.95937E-05 -0.15212E-05 2304 0.849E-03
1911 T= 583. E= -.76893839E+03 F= -.77714772E+03 E0= -.77716060E+03 EK= 0.82093E+01 SP= 0.00E+00 SK= 0.00E+00
1912 T= 575. E= -.76830580E+03 F= -.77641210E+03 E0= -.77641210E+03 EK= 0.81063E+01 SP= 0.00E+00 SK= 0.00E+00
1913 T= 551. E= -.76924833E+03 F= -.77701739E+03 E0= -.77701739E+03 EK= 0.77691E+01 SP= 0.00E+00 SK= 0.00E+00
1914 T= 507. E= -.76882875E+03 F= -.77597675E+03 E0= -.77597675E+03 EK= 0.71480E+01 SP= 0.00E+00 SK= 0.00E+00
1915 T= 579. E= -.76848749E+03 F= -.77663876E+03 E0= -.77663876E+03 EK= 0.81513E+01 SP= 0.00E+00 SK= 0.00E+00
1916 T= 589. E= -.76802398E+03 F= -.77631914E+03 E0= -.77631914E+03 EK= 0.82952E+01 SP= 0.00E+00 SK= 0.00E+00
1917 T= 610. E= -.76806770E+03 F= -.77665789E+03 E0= -.77665789E+03 EK= 0.85902E+01 SP= 0.00E+00 SK= 0.00E+00
1918 T= 587. E= -.76829306E+03 F= -.77656310E+03 E0= -.77656310E+03 EK= 0.82700E+01 SP= 0.00E+00 SK= 0.00E+00
1919 T= 530. E= -.76900088E+03 F= -.77646552E+03 E0= -.77646552E+03 EK= 0.74646E+01 SP= 0.00E+00 SK= 0.00E+00
1920 T= 513. E= -.76926024E+03 F= -.77648504E+03 E0= -.77648504E+03 EK= 0.72248E+01 SP= 0.00E+00 SK= 0.00E+00
1921 T= 529. E= -.76877637E+03 F= -.77622739E+03 E0= -.77622739E+03 EK= 0.74510E+01 SP= 0.00E+00 SK= 0.00E+00
1922 T= 549. E= -.76890587E+03 F= -.77664300E+03 E0= -.77664300E+03 EK= 0.77371E+01 SP= 0.00E+00 SK= 0.00E+00
1923 T= 532. E= -.76894760E+03 F= -.77643643E+03 E0= -.77643643E+03 EK= 0.74888E+01 SP= 0.00E+00 SK= 0.00E+00
1924 T= 548. E= -.76907351E+03 F= -.77679965E+03 E0= -.77679965E+03 EK= 0.77261E+01 SP= 0.00E+00 SK= 0.00E+00
1925 T= 553. E= -.76909356E+03 F= -.77687860E+03 E0= -.77687860E+03 EK= 0.77850E+01 SP= 0.00E+00 SK= 0.00E+00
1926 T= 540. E= -.76969416E+03 F= -.77729940E+03 E0= -.77729940E+03 EK= 0.76052E+01 SP= 0.00E+00 SK= 0.00E+00
1927 T= 539. E= -.76978826E+03 F= -.77737601E+03 E0= -.77737601E+03 EK= 0.75877E+01 SP= 0.00E+00 SK= 0.00E+00
1928 T= 585. E= -.76963001E+03 F= -.77786920E+03 E0= -.77786920E+03 EK= 0.82392E+01 SP= 0.00E+00 SK= 0.00E+00
1929 T= 623. E= -.76933716E+03 F= -.77811532E+03 E0= -.77811532E+03 EK= 0.87782E+01 SP= 0.00E+00 SK= 0.00E+00
1930 T= 619. E= -.76916945E+03 F= -.77789532E+03 E0= -.77789532E+03 EK= 0.87259E+01 SP= 0.00E+00 SK= 0.00E+00
1931 T= 589. E= -.76933460E+03 F= -.77763154E+03 E0= -.77763154E+03 EK= 0.82969E+01 SP= 0.00E+00 SK= 0.00E+00
1932 T= 551. E= -.76927104E+03 F= -.77703949E+03 E0= -.77703949E+03 EK= 0.77684E+01 SP= 0.00E+00 SK= 0.00E+00
1933 T= 538. E= -.76944850E+03 F= -.77702916E+03 E0= -.77702916E+03 EK= 0.75807E+01 SP= 0.00E+00 SK= 0.00E+00
1934 T= 537. E= -.76901051E+03 F= -.77657830E+03 E0= -.77657830E+03 EK= 0.75678E+01 SP= 0.00E+00 SK= 0.00E+00
1935 T= 547. E= -.76882434E+03 F= -.77652832E+03 E0= -.77652832E+03 EK= 0.77040E+01 SP= 0.00E+00 SK= 0.00E+00
1936 T= 528. E= -.76894439E+03 F= -.77638530E+03 E0= -.77638530E+03 EK= 0.74409E+01 SP= 0.00E+00 SK= 0.00E+00
1937 T= 516. E= -.76931822E+03 F= -.77659524E+03 E0= -.77659524E+03 EK= 0.72770E+01 SP= 0.00E+00 SK= 0.00E+00
1938 T= 498. E= -.76938241E+03 F= -.77639285E+03 E0= -.77639285E+03 EK= 0.70104E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.669794410089E+03 0.10735E+03 -0.17920E+04 2592 0.275E+02
DAV: 2 -0.786796779304E+03 -0.11700E+03 -0.11683E+03 3024 0.625E+01
DAV: 3 -0.788326711310E+03 -0.15299E+01 -0.15293E+01 3168 0.758E+00
DAV: 4 -0.788354061601E+03 -0.27350E-01 -0.27347E-01 3024 0.979E-01 0.208E+01
DAV: 5 -0.779436639988E+03 0.89174E+01 -0.11651E+01 3096 0.939E+00 0.108E+01
DAV: 6 -0.777725948910E+03 0.17107E+01 -0.11326E+01 3168 0.785E+00 0.374E+00
DAV: 7 -0.777787247868E+03 -0.61299E-01 -0.19496E+00 3096 0.346E+00 0.257E+00
DAV: 8 -0.777795844171E+03 -0.85963E-02 -0.25247E-01 3168 0.113E+00 0.118E+00
DAV: 9 -0.777792881569E+03 0.29626E-02 -0.48738E-02 3168 0.542E-01 0.598E-01
DAV: 10 -0.777790123775E+03 0.27578E-02 -0.29570E-02 3168 0.390E-01 0.257E-01
DAV: 11 -0.777789254743E+03 0.86903E-03 -0.73056E-03 3168 0.247E-01 0.138E-01
DAV: 12 -0.777789314958E+03 -0.60215E-04 -0.18670E-03 3168 0.958E-02 0.981E-02
DAV: 13 -0.777789198420E+03 0.11654E-03 -0.19409E-04 3168 0.448E-02 0.523E-02
DAV: 14 -0.777789084042E+03 0.11438E-03 -0.34204E-04 3240 0.807E-02 0.273E-02
DAV: 15 -0.777789073410E+03 0.10632E-04 -0.20290E-04 3204 0.423E-02 0.161E-02
DAV: 16 -0.777789074150E+03 -0.74022E-06 -0.46728E-05 2916 0.153E-02
1939 T= 515. E= -.77053882E+03 F= -.77778907E+03 E0= -.77779827E+03 EK= 0.72503E+01 SP= 0.00E+00 SK= 0.00E+00
1940 T= 531. E= -.76957528E+03 F= -.77706090E+03 E0= -.77706090E+03 EK= 0.74856E+01 SP= 0.00E+00 SK= 0.00E+00
1941 T= 555. E= -.76974884E+03 F= -.77756565E+03 E0= -.77756565E+03 EK= 0.78168E+01 SP= 0.00E+00 SK= 0.00E+00
1942 T= 545. E= -.76957712E+03 F= -.77725450E+03 E0= -.77725450E+03 EK= 0.76774E+01 SP= 0.00E+00 SK= 0.00E+00
1943 T= 533. E= -.76980501E+03 F= -.77732025E+03 E0= -.77732025E+03 EK= 0.75152E+01 SP= 0.00E+00 SK= 0.00E+00
1944 T= 528. E= -.76969409E+03 F= -.77713390E+03 E0= -.77713390E+03 EK= 0.74398E+01 SP= 0.00E+00 SK= 0.00E+00
1945 T= 559. E= -.76934157E+03 F= -.77721405E+03 E0= -.77721405E+03 EK= 0.78725E+01 SP= 0.00E+00 SK= 0.00E+00
1946 T= 542. E= -.76949452E+03 F= -.77713226E+03 E0= -.77713226E+03 EK= 0.76377E+01 SP= 0.00E+00 SK= 0.00E+00
1947 T= 562. E= -.76944392E+03 F= -.77735884E+03 E0= -.77735884E+03 EK= 0.79149E+01 SP= 0.00E+00 SK= 0.00E+00
1948 T= 585. E= -.76868090E+03 F= -.77691987E+03 E0= -.77691987E+03 EK= 0.82390E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756554498204E+03 0.21235E+02 -0.68290E+03 2592 0.171E+02
DAV: 2 -0.781939915252E+03 -0.25385E+02 -0.25374E+02 3168 0.290E+01
DAV: 3 -0.782206975350E+03 -0.26706E+00 -0.26701E+00 3168 0.309E+00
DAV: 4 -0.782213883433E+03 -0.69081E-02 -0.69073E-02 3168 0.458E-01 0.149E+01
DAV: 5 -0.777870457016E+03 0.43434E+01 -0.50567E+00 3060 0.590E+00 0.785E+00
DAV: 6 -0.776839026646E+03 0.10314E+01 -0.60992E+00 3132 0.582E+00 0.246E+00
DAV: 7 -0.776893048865E+03 -0.54022E-01 -0.14983E+00 3096 0.240E+00 0.226E+00
DAV: 8 -0.776869828954E+03 0.23220E-01 -0.19601E-01 3168 0.863E-01 0.147E+00
DAV: 9 -0.776874038212E+03 -0.42093E-02 -0.19129E-01 3564 0.775E-01 0.864E-01
DAV: 10 -0.776868958984E+03 0.50792E-02 -0.21879E-02 3168 0.377E-01 0.508E-01
DAV: 11 -0.776862792739E+03 0.61662E-02 -0.24965E-02 3348 0.462E-01 0.240E-01
DAV: 12 -0.776862401485E+03 0.39125E-03 -0.82651E-03 3132 0.197E-01 0.145E-01
DAV: 13 -0.776862244206E+03 0.15728E-03 -0.13456E-03 3168 0.647E-02 0.102E-01
DAV: 14 -0.776862137934E+03 0.10627E-03 -0.79475E-04 3168 0.665E-02 0.799E-02
DAV: 15 -0.776862053257E+03 0.84677E-04 -0.18304E-03 3708 0.963E-02 0.679E-02
DAV: 16 -0.776862026742E+03 0.26515E-04 -0.42573E-04 3060 0.408E-02 0.435E-02
DAV: 17 -0.776862011550E+03 0.15192E-04 -0.60701E-05 2880 0.170E-02 0.300E-02
DAV: 18 -0.776862001604E+03 0.99467E-05 -0.54125E-05 3024 0.159E-02
1949 T= 567. E= -.76887935E+03 F= -.77686200E+03 E0= -.77689530E+03 EK= 0.79827E+01 SP= 0.00E+00 SK= 0.00E+00
1950 T= 530. E= -.76870963E+03 F= -.77617038E+03 E0= -.77617038E+03 EK= 0.74608E+01 SP= 0.00E+00 SK= 0.00E+00
1951 T= 538. E= -.76848887E+03 F= -.77606388E+03 E0= -.77606388E+03 EK= 0.75750E+01 SP= 0.00E+00 SK= 0.00E+00
1952 T= 525. E= -.76843225E+03 F= -.77583588E+03 E0= -.77583588E+03 EK= 0.74036E+01 SP= 0.00E+00 SK= 0.00E+00
1953 T= 538. E= -.76839106E+03 F= -.77596842E+03 E0= -.77596842E+03 EK= 0.75774E+01 SP= 0.00E+00 SK= 0.00E+00
1954 T= 527. E= -.76841820E+03 F= -.77584607E+03 E0= -.77584607E+03 EK= 0.74279E+01 SP= 0.00E+00 SK= 0.00E+00
1955 T= 529. E= -.76868437E+03 F= -.77613797E+03 E0= -.77613797E+03 EK= 0.74536E+01 SP= 0.00E+00 SK= 0.00E+00
1956 T= 516. E= -.76869252E+03 F= -.77596869E+03 E0= -.77596869E+03 EK= 0.72762E+01 SP= 0.00E+00 SK= 0.00E+00
1957 T= 529. E= -.76916078E+03 F= -.77661608E+03 E0= -.77661608E+03 EK= 0.74553E+01 SP= 0.00E+00 SK= 0.00E+00
1958 T= 554. E= -.76893157E+03 F= -.77674257E+03 E0= -.77674257E+03 EK= 0.78110E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.760090349648E+03 0.16772E+02 -0.58950E+03 2592 0.159E+02
DAV: 2 -0.781502383712E+03 -0.21412E+02 -0.21403E+02 3168 0.266E+01
DAV: 3 -0.781722762863E+03 -0.22038E+00 -0.22035E+00 3168 0.280E+00
DAV: 4 -0.781728525078E+03 -0.57622E-02 -0.57616E-02 3168 0.416E-01 0.140E+01
DAV: 5 -0.778019854746E+03 0.37087E+01 -0.44808E+00 3204 0.573E+00 0.747E+00
DAV: 6 -0.777205677281E+03 0.81418E+00 -0.56839E+00 3168 0.577E+00 0.225E+00
DAV: 7 -0.777251994618E+03 -0.46317E-01 -0.11785E+00 3060 0.233E+00 0.208E+00
DAV: 8 -0.777242034248E+03 0.99604E-02 -0.99532E-02 3168 0.679E-01 0.133E+00
DAV: 9 -0.777238888562E+03 0.31457E-02 -0.44087E-02 3168 0.516E-01 0.614E-01
DAV: 10 -0.777234621396E+03 0.42672E-02 -0.14239E-02 3348 0.411E-01 0.250E-01
DAV: 11 -0.777234544824E+03 0.76572E-04 -0.14364E-02 3168 0.294E-01 0.147E-01
DAV: 12 -0.777234372618E+03 0.17221E-03 -0.22521E-03 3348 0.127E-01 0.777E-02
DAV: 13 -0.777234317266E+03 0.55352E-04 -0.54139E-04 3312 0.592E-02 0.462E-02
DAV: 14 -0.777234212330E+03 0.10494E-03 -0.24226E-04 3168 0.664E-02 0.263E-02
DAV: 15 -0.777234182267E+03 0.30062E-04 -0.19384E-04 3420 0.540E-02 0.160E-02
DAV: 16 -0.777234185677E+03 -0.34098E-05 -0.10408E-04 3168 0.237E-02 0.168E-02
DAV: 17 -0.777234183171E+03 0.25066E-05 -0.81829E-06 1872 0.741E-03
1959 T= 571. E= -.76919086E+03 F= -.77723418E+03 E0= -.77724755E+03 EK= 0.80433E+01 SP= 0.00E+00 SK= 0.00E+00
1960 T= 561. E= -.76914630E+03 F= -.77705310E+03 E0= -.77705310E+03 EK= 0.79068E+01 SP= 0.00E+00 SK= 0.00E+00
1961 T= 559. E= -.76844608E+03 F= -.77632888E+03 E0= -.77632888E+03 EK= 0.78828E+01 SP= 0.00E+00 SK= 0.00E+00
1962 T= 605. E= -.76820268E+03 F= -.77673099E+03 E0= -.77673099E+03 EK= 0.85283E+01 SP= 0.00E+00 SK= 0.00E+00
1963 T= 580. E= -.76806012E+03 F= -.77623682E+03 E0= -.77623682E+03 EK= 0.81767E+01 SP= 0.00E+00 SK= 0.00E+00
1964 T= 586. E= -.76850576E+03 F= -.77676792E+03 E0= -.77676792E+03 EK= 0.82622E+01 SP= 0.00E+00 SK= 0.00E+00
1965 T= 535. E= -.76834923E+03 F= -.77588068E+03 E0= -.77588068E+03 EK= 0.75314E+01 SP= 0.00E+00 SK= 0.00E+00
1966 T= 574. E= -.76880711E+03 F= -.77688850E+03 E0= -.77688850E+03 EK= 0.80814E+01 SP= 0.00E+00 SK= 0.00E+00
1967 T= 585. E= -.76890116E+03 F= -.77714736E+03 E0= -.77714736E+03 EK= 0.82462E+01 SP= 0.00E+00 SK= 0.00E+00
1968 T= 590. E= -.76929725E+03 F= -.77760402E+03 E0= -.77760402E+03 EK= 0.83068E+01 SP= 0.00E+00 SK= 0.00E+00
1969 T= 562. E= -.76912316E+03 F= -.77703573E+03 E0= -.77703573E+03 EK= 0.79126E+01 SP= 0.00E+00 SK= 0.00E+00
1970 T= 558. E= -.76921492E+03 F= -.77707354E+03 E0= -.77707354E+03 EK= 0.78586E+01 SP= 0.00E+00 SK= 0.00E+00
1971 T= 534. E= -.76899850E+03 F= -.77651896E+03 E0= -.77651896E+03 EK= 0.75205E+01 SP= 0.00E+00 SK= 0.00E+00
1972 T= 563. E= -.76854339E+03 F= -.77647727E+03 E0= -.77647727E+03 EK= 0.79339E+01 SP= 0.00E+00 SK= 0.00E+00
1973 T= 544. E= -.76822486E+03 F= -.77588458E+03 E0= -.77588458E+03 EK= 0.76597E+01 SP= 0.00E+00 SK= 0.00E+00
1974 T= 509. E= -.76901478E+03 F= -.77619092E+03 E0= -.77619092E+03 EK= 0.71761E+01 SP= 0.00E+00 SK= 0.00E+00
1975 T= 452. E= -.76950583E+03 F= -.77587234E+03 E0= -.77587234E+03 EK= 0.63665E+01 SP= 0.00E+00 SK= 0.00E+00
1976 T= 474. E= -.76958997E+03 F= -.77627272E+03 E0= -.77627272E+03 EK= 0.66828E+01 SP= 0.00E+00 SK= 0.00E+00
1977 T= 497. E= -.76938008E+03 F= -.77637915E+03 E0= -.77637915E+03 EK= 0.69991E+01 SP= 0.00E+00 SK= 0.00E+00
1978 T= 526. E= -.76953203E+03 F= -.77693852E+03 E0= -.77693852E+03 EK= 0.74065E+01 SP= 0.00E+00 SK= 0.00E+00
1979 T= 533. E= -.76946904E+03 F= -.77698364E+03 E0= -.77698364E+03 EK= 0.75146E+01 SP= 0.00E+00 SK= 0.00E+00
1980 T= 563. E= -.76969340E+03 F= -.77762147E+03 E0= -.77762147E+03 EK= 0.79281E+01 SP= 0.00E+00 SK= 0.00E+00
1981 T= 581. E= -.76926178E+03 F= -.77744253E+03 E0= -.77744253E+03 EK= 0.81808E+01 SP= 0.00E+00 SK= 0.00E+00
1982 T= 591. E= -.76951740E+03 F= -.77783821E+03 E0= -.77783821E+03 EK= 0.83208E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724519570461E+03 0.52715E+02 -0.11985E+04 2592 0.227E+02
DAV: 2 -0.783642072492E+03 -0.59123E+02 -0.59079E+02 3168 0.439E+01
DAV: 3 -0.784331720883E+03 -0.68965E+00 -0.68946E+00 3096 0.502E+00
DAV: 4 -0.784348458499E+03 -0.16738E-01 -0.16735E-01 3168 0.725E-01 0.173E+01
DAV: 5 -0.778763840727E+03 0.55846E+01 -0.73101E+00 3060 0.726E+00 0.901E+00
DAV: 6 -0.777766034007E+03 0.99781E+00 -0.75253E+00 3168 0.658E+00 0.286E+00
DAV: 7 -0.777858339752E+03 -0.92306E-01 -0.15905E+00 3132 0.264E+00 0.237E+00
DAV: 8 -0.777851331888E+03 0.70079E-02 -0.13799E-01 3132 0.790E-01 0.147E+00
DAV: 9 -0.777859351558E+03 -0.80197E-02 -0.22876E-01 2988 0.840E-01 0.112E+00
DAV: 10 -0.777845819806E+03 0.13532E-01 -0.76309E-02 3564 0.512E-01 0.412E-01
DAV: 11 -0.777842728218E+03 0.30916E-02 -0.15637E-02 3168 0.338E-01 0.257E-01
DAV: 12 -0.777840538709E+03 0.21895E-02 -0.12722E-02 3564 0.251E-01 0.240E-01
DAV: 13 -0.777840123941E+03 0.41477E-03 -0.17194E-03 2916 0.848E-02 0.224E-01
DAV: 14 -0.777839750793E+03 0.37315E-03 -0.12480E-04 3168 0.224E-02 0.206E-01
DAV: 15 -0.777842847372E+03 -0.30966E-02 -0.24647E-03 3888 0.185E-01 0.203E-01
DAV: 16 -0.777845064908E+03 -0.22175E-02 -0.47986E-03 3888 0.259E-01 0.248E-01
DAV: 17 -0.777846760629E+03 -0.16957E-02 -0.66873E-03 3204 0.267E-01 0.221E-01
DAV: 18 -0.777850867139E+03 -0.41065E-02 -0.25839E-03 4140 0.283E-01 0.319E-01
DAV: 19 -0.777841680100E+03 0.91870E-02 -0.18640E-02 4356 0.745E-01 0.245E-01
DAV: 20 -0.777836222350E+03 0.54577E-02 -0.22462E-02 3708 0.428E-01 0.154E-01
DAV: 21 -0.777837023518E+03 -0.80117E-03 -0.54477E-03 2880 0.129E-01 0.142E-01
DAV: 22 -0.777839759536E+03 -0.27360E-02 -0.48450E-02 4428 0.304E-01 0.618E-01
DAV: 23 -0.777837173965E+03 0.25856E-02 -0.43516E-03 2988 0.822E-02 0.432E-01
DAV: 24 -0.777835698697E+03 0.14753E-02 -0.18934E-02 3924 0.180E-01 0.774E-02
DAV: 25 -0.777836382893E+03 -0.68420E-03 -0.22665E-03 2880 0.893E-02 0.165E-01
DAV: 26 -0.777838142406E+03 -0.17595E-02 -0.27505E-02 4500 0.238E-01 0.435E-01
DAV: 27 -0.777839296939E+03 -0.11545E-02 -0.28798E-03 3060 0.840E-02 0.585E-01
DAV: 28 -0.777837967049E+03 0.13299E-02 -0.57216E-04 2880 0.320E-02 0.513E-01
DAV: 29 -0.777838581436E+03 -0.61439E-03 -0.20372E-04 2448 0.207E-02 0.560E-01
DAV: 30 -0.777835127748E+03 0.34537E-02 -0.24128E-02 4356 0.167E-01 0.110E-01
DAV: 31 -0.777835833584E+03 -0.70584E-03 -0.49526E-04 2880 0.411E-02 0.861E-02
DAV: 32 -0.777835913635E+03 -0.80051E-04 -0.28169E-05 2592 0.116E-02 0.834E-02
DAV: 33 -0.777835925812E+03 -0.12177E-04 -0.23826E-05 1980 0.104E-02 0.866E-02
DAV: 34 -0.777835887012E+03 0.38800E-04 -0.18173E-04 3024 0.313E-02 0.857E-02
DAV: 35 -0.777835830902E+03 0.56110E-04 -0.70549E-05 2700 0.154E-02 0.632E-02
DAV: 36 -0.777835972199E+03 -0.14130E-03 -0.35351E-04 3564 0.350E-02 0.125E-01
DAV: 37 -0.777835848834E+03 0.12337E-03 -0.14519E-04 2664 0.174E-02 0.898E-02
DAV: 38 -0.777835771283E+03 0.77551E-04 -0.39245E-04 3276 0.301E-02 0.225E-02
DAV: 39 -0.777835813632E+03 -0.42349E-04 -0.81486E-05 2592 0.176E-02 0.462E-02
DAV: 40 -0.777835790032E+03 0.23600E-04 -0.54902E-05 2052 0.113E-02 0.234E-02
DAV: 41 -0.777835789127E+03 0.90511E-06 -0.64951E-05 2340 0.129E-02
1983 T= 549. E= -.77010260E+03 F= -.77783579E+03 E0= -.77785856E+03 EK= 0.77332E+01 SP= 0.00E+00 SK= 0.00E+00
1984 T= 567. E= -.76962170E+03 F= -.77760713E+03 E0= -.77760713E+03 EK= 0.79854E+01 SP= 0.00E+00 SK= 0.00E+00
1985 T= 604. E= -.76902137E+03 F= -.77753037E+03 E0= -.77753037E+03 EK= 0.85090E+01 SP= 0.00E+00 SK= 0.00E+00
1986 T= 611. E= -.76923469E+03 F= -.77783809E+03 E0= -.77783809E+03 EK= 0.86034E+01 SP= 0.00E+00 SK= 0.00E+00
1987 T= 569. E= -.76951982E+03 F= -.77754109E+03 E0= -.77754109E+03 EK= 0.80213E+01 SP= 0.00E+00 SK= 0.00E+00
1988 T= 586. E= -.76942823E+03 F= -.77768623E+03 E0= -.77768623E+03 EK= 0.82580E+01 SP= 0.00E+00 SK= 0.00E+00
1989 T= 607. E= -.76945040E+03 F= -.77800632E+03 E0= -.77800632E+03 EK= 0.85559E+01 SP= 0.00E+00 SK= 0.00E+00
1990 T= 556. E= -.76931749E+03 F= -.77715496E+03 E0= -.77715496E+03 EK= 0.78375E+01 SP= 0.00E+00 SK= 0.00E+00
1991 T= 567. E= -.76926035E+03 F= -.77724626E+03 E0= -.77724626E+03 EK= 0.79859E+01 SP= 0.00E+00 SK= 0.00E+00
1992 T= 572. E= -.76936607E+03 F= -.77742263E+03 E0= -.77742263E+03 EK= 0.80566E+01 SP= 0.00E+00 SK= 0.00E+00
1993 T= 547. E= -.76994639E+03 F= -.77765605E+03 E0= -.77765605E+03 EK= 0.77097E+01 SP= 0.00E+00 SK= 0.00E+00
1994 T= 521. E= -.76983996E+03 F= -.77718505E+03 E0= -.77718505E+03 EK= 0.73451E+01 SP= 0.00E+00 SK= 0.00E+00
1995 T= 506. E= -.76995701E+03 F= -.77708401E+03 E0= -.77708401E+03 EK= 0.71270E+01 SP= 0.00E+00 SK= 0.00E+00
1996 T= 484. E= -.76980224E+03 F= -.77661750E+03 E0= -.77661750E+03 EK= 0.68153E+01 SP= 0.00E+00 SK= 0.00E+00
1997 T= 516. E= -.76952615E+03 F= -.77679459E+03 E0= -.77679459E+03 EK= 0.72684E+01 SP= 0.00E+00 SK= 0.00E+00
1998 T= 540. E= -.76933422E+03 F= -.77694518E+03 E0= -.77694518E+03 EK= 0.76110E+01 SP= 0.00E+00 SK= 0.00E+00
1999 T= 544. E= -.76906776E+03 F= -.77673376E+03 E0= -.77673376E+03 EK= 0.76660E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724472796721E+03 0.53363E+02 -0.11650E+04 2592 0.223E+02
DAV: 2 -0.783563813472E+03 -0.59091E+02 -0.59034E+02 3132 0.437E+01
DAV: 3 -0.784205086126E+03 -0.64127E+00 -0.64107E+00 3168 0.492E+00
DAV: 4 -0.784218025235E+03 -0.12939E-01 -0.12937E-01 3168 0.655E-01 0.163E+01
DAV: 5 -0.778161946412E+03 0.60561E+01 -0.78200E+00 3132 0.786E+00 0.836E+00
DAV: 6 -0.776889406981E+03 0.12725E+01 -0.72403E+00 3168 0.695E+00 0.290E+00
DAV: 7 -0.776936978303E+03 -0.47571E-01 -0.15818E+00 3168 0.305E+00 0.216E+00
DAV: 8 -0.776918025512E+03 0.18953E-01 -0.19548E-01 3276 0.102E+00 0.112E+00
DAV: 9 -0.776904119578E+03 0.13906E-01 -0.53655E-02 3168 0.612E-01 0.537E-01
DAV: 10 -0.776897373426E+03 0.67462E-02 -0.27153E-02 3348 0.496E-01 0.237E-01
DAV: 11 -0.776895187109E+03 0.21863E-02 -0.12643E-02 3456 0.358E-01 0.173E-01
DAV: 12 -0.776894620463E+03 0.56665E-03 -0.55756E-03 3204 0.195E-01 0.139E-01
DAV: 13 -0.776894182501E+03 0.43796E-03 -0.84518E-04 3168 0.907E-02 0.981E-02
DAV: 14 -0.776893412318E+03 0.77018E-03 -0.11058E-03 3348 0.190E-01 0.459E-02
DAV: 15 -0.776893359857E+03 0.52460E-04 -0.84682E-04 3276 0.815E-02 0.387E-02
DAV: 16 -0.776893345377E+03 0.14481E-04 -0.24007E-04 3168 0.410E-02 0.207E-02
DAV: 17 -0.776893323598E+03 0.21778E-04 -0.29582E-05 2520 0.269E-02 0.134E-02
DAV: 18 -0.776893300999E+03 0.22599E-04 -0.74514E-05 3420 0.412E-02 0.115E-02
DAV: 19 -0.776893298992E+03 0.20073E-05 -0.61935E-05 3168 0.208E-02
2000 T= 540. E= -.76927978E+03 F= -.77689330E+03 E0= -.77691651E+03 EK= 0.76135E+01 SP= 0.00E+00 SK= 0.00E+00
2001 T= 541. E= -.76885661E+03 F= -.77647760E+03 E0= -.77647760E+03 EK= 0.76210E+01 SP= 0.00E+00 SK= 0.00E+00
2002 T= 534. E= -.76894289E+03 F= -.77646855E+03 E0= -.77646855E+03 EK= 0.75257E+01 SP= 0.00E+00 SK= 0.00E+00
2003 T= 509. E= -.76889732E+03 F= -.77607524E+03 E0= -.77607524E+03 EK= 0.71779E+01 SP= 0.00E+00 SK= 0.00E+00
2004 T= 518. E= -.76898827E+03 F= -.77628003E+03 E0= -.77628003E+03 EK= 0.72918E+01 SP= 0.00E+00 SK= 0.00E+00
2005 T= 504. E= -.76948174E+03 F= -.77657948E+03 E0= -.77657948E+03 EK= 0.70977E+01 SP= 0.00E+00 SK= 0.00E+00
2006 T= 525. E= -.76984790E+03 F= -.77725165E+03 E0= -.77725165E+03 EK= 0.74037E+01 SP= 0.00E+00 SK= 0.00E+00
2007 T= 516. E= -.76939125E+03 F= -.77665521E+03 E0= -.77665521E+03 EK= 0.72640E+01 SP= 0.00E+00 SK= 0.00E+00
2008 T= 569. E= -.76936824E+03 F= -.77738458E+03 E0= -.77738458E+03 EK= 0.80163E+01 SP= 0.00E+00 SK= 0.00E+00
2009 T= 530. E= -.76927317E+03 F= -.77674510E+03 E0= -.77674510E+03 EK= 0.74719E+01 SP= 0.00E+00 SK= 0.00E+00
2010 T= 544. E= -.76946933E+03 F= -.77713541E+03 E0= -.77713541E+03 EK= 0.76661E+01 SP= 0.00E+00 SK= 0.00E+00
2011 T= 517. E= -.76914820E+03 F= -.77643236E+03 E0= -.77643236E+03 EK= 0.72842E+01 SP= 0.00E+00 SK= 0.00E+00
2012 T= 559. E= -.76955657E+03 F= -.77742606E+03 E0= -.77742606E+03 EK= 0.78695E+01 SP= 0.00E+00 SK= 0.00E+00
2013 T= 521. E= -.76959221E+03 F= -.77693544E+03 E0= -.77693544E+03 EK= 0.73432E+01 SP= 0.00E+00 SK= 0.00E+00
2014 T= 524. E= -.76999293E+03 F= -.77737580E+03 E0= -.77737580E+03 EK= 0.73829E+01 SP= 0.00E+00 SK= 0.00E+00
2015 T= 506. E= -.76976924E+03 F= -.77689168E+03 E0= -.77689168E+03 EK= 0.71224E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.735453736674E+03 0.41440E+02 -0.10172E+04 2592 0.207E+02
DAV: 2 -0.783026578031E+03 -0.47573E+02 -0.47534E+02 3204 0.393E+01
DAV: 3 -0.783517251463E+03 -0.49067E+00 -0.49057E+00 3168 0.429E+00
DAV: 4 -0.783527671743E+03 -0.10420E-01 -0.10419E-01 3096 0.580E-01 0.156E+01
DAV: 5 -0.778218170375E+03 0.53095E+01 -0.66529E+00 3276 0.715E+00 0.804E+00
DAV: 6 -0.777097726049E+03 0.11204E+01 -0.66348E+00 3168 0.615E+00 0.259E+00
DAV: 7 -0.777148182818E+03 -0.50457E-01 -0.12753E+00 3168 0.265E+00 0.199E+00
DAV: 8 -0.777141496603E+03 0.66862E-02 -0.17157E-01 3168 0.877E-01 0.110E+00
DAV: 9 -0.777135453517E+03 0.60431E-02 -0.44007E-02 3168 0.512E-01 0.546E-01
DAV: 10 -0.777130951514E+03 0.45020E-02 -0.12871E-02 3168 0.404E-01 0.176E-01
DAV: 11 -0.777130322116E+03 0.62940E-03 -0.87953E-03 3168 0.261E-01 0.122E-01
DAV: 12 -0.777129937394E+03 0.38472E-03 -0.16875E-03 3204 0.110E-01 0.999E-02
DAV: 13 -0.777129392979E+03 0.54442E-03 -0.47333E-04 3996 0.104E-01 0.626E-02
DAV: 14 -0.777128829215E+03 0.56376E-03 -0.22981E-03 4104 0.219E-01 0.772E-02
DAV: 15 -0.777128835281E+03 -0.60657E-05 -0.10991E-03 3024 0.614E-02 0.532E-02
DAV: 16 -0.777128820674E+03 0.14607E-04 -0.82103E-05 3168 0.190E-02 0.367E-02
DAV: 17 -0.777128790006E+03 0.30668E-04 -0.44947E-05 3096 0.251E-02 0.179E-02
DAV: 18 -0.777128777560E+03 0.12447E-04 -0.47742E-05 2988 0.287E-02 0.107E-02
DAV: 19 -0.777128777951E+03 -0.39108E-06 -0.33799E-05 2700 0.147E-02
2016 T= 508. E= -.76997838E+03 F= -.77712878E+03 E0= -.77715718E+03 EK= 0.71504E+01 SP= 0.00E+00 SK= 0.00E+00
2017 T= 498. E= -.76935798E+03 F= -.77637236E+03 E0= -.77637236E+03 EK= 0.70144E+01 SP= 0.00E+00 SK= 0.00E+00
2018 T= 497. E= -.76934974E+03 F= -.77635520E+03 E0= -.77635520E+03 EK= 0.70055E+01 SP= 0.00E+00 SK= 0.00E+00
2019 T= 534. E= -.76895373E+03 F= -.77648342E+03 E0= -.77648342E+03 EK= 0.75297E+01 SP= 0.00E+00 SK= 0.00E+00
2020 T= 543. E= -.76910964E+03 F= -.77675652E+03 E0= -.77675652E+03 EK= 0.76469E+01 SP= 0.00E+00 SK= 0.00E+00
2021 T= 529. E= -.76929149E+03 F= -.77674425E+03 E0= -.77674425E+03 EK= 0.74528E+01 SP= 0.00E+00 SK= 0.00E+00
2022 T= 519. E= -.76963559E+03 F= -.77694432E+03 E0= -.77694432E+03 EK= 0.73087E+01 SP= 0.00E+00 SK= 0.00E+00
2023 T= 476. E= -.76939772E+03 F= -.77610547E+03 E0= -.77610547E+03 EK= 0.67077E+01 SP= 0.00E+00 SK= 0.00E+00
2024 T= 536. E= -.76892732E+03 F= -.77648076E+03 E0= -.77648076E+03 EK= 0.75534E+01 SP= 0.00E+00 SK= 0.00E+00
2025 T= 543. E= -.76840460E+03 F= -.77605212E+03 E0= -.77605212E+03 EK= 0.76475E+01 SP= 0.00E+00 SK= 0.00E+00
2026 T= 578. E= -.76821034E+03 F= -.77635482E+03 E0= -.77635482E+03 EK= 0.81445E+01 SP= 0.00E+00 SK= 0.00E+00
2027 T= 576. E= -.76856914E+03 F= -.77668057E+03 E0= -.77668057E+03 EK= 0.81114E+01 SP= 0.00E+00 SK= 0.00E+00
2028 T= 602. E= -.76857343E+03 F= -.77705359E+03 E0= -.77705359E+03 EK= 0.84802E+01 SP= 0.00E+00 SK= 0.00E+00
2029 T= 606. E= -.76823114E+03 F= -.77676353E+03 E0= -.77676353E+03 EK= 0.85324E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.737220798122E+03 0.39908E+02 -0.99041E+03 2592 0.206E+02
DAV: 2 -0.782509624817E+03 -0.45289E+02 -0.45248E+02 3168 0.385E+01
DAV: 3 -0.783043041010E+03 -0.53342E+00 -0.53328E+00 3168 0.442E+00
DAV: 4 -0.783056503991E+03 -0.13463E-01 -0.13461E-01 3168 0.635E-01 0.159E+01
DAV: 5 -0.778122211046E+03 0.49343E+01 -0.62351E+00 3132 0.671E+00 0.831E+00
DAV: 6 -0.777143043416E+03 0.97917E+00 -0.63522E+00 3168 0.583E+00 0.264E+00
DAV: 7 -0.777197640784E+03 -0.54597E-01 -0.11149E+00 3168 0.259E+00 0.192E+00
DAV: 8 -0.777200809667E+03 -0.31689E-02 -0.12478E-01 3168 0.796E-01 0.938E-01
DAV: 9 -0.777197890431E+03 0.29192E-02 -0.27756E-02 3168 0.433E-01 0.432E-01
DAV: 10 -0.777196359642E+03 0.15308E-02 -0.98009E-03 3384 0.320E-01 0.135E-01
DAV: 11 -0.777196463184E+03 -0.10354E-03 -0.50563E-03 3168 0.183E-01 0.107E-01
DAV: 12 -0.777196464858E+03 -0.16738E-05 -0.61598E-04 3132 0.520E-02 0.796E-02
DAV: 13 -0.777196386333E+03 0.78525E-04 -0.15171E-04 3168 0.388E-02 0.382E-02
DAV: 14 -0.777196320339E+03 0.65994E-04 -0.22044E-04 3168 0.716E-02 0.294E-02
DAV: 15 -0.777196312220E+03 0.81194E-05 -0.15685E-04 3204 0.373E-02 0.160E-02
DAV: 16 -0.777196312635E+03 -0.41536E-06 -0.33537E-05 2556 0.126E-02
2030 T= 617. E= -.76850699E+03 F= -.77719631E+03 E0= -.77720638E+03 EK= 0.86893E+01 SP= 0.00E+00 SK= 0.00E+00
2031 T= 620. E= -.76816578E+03 F= -.77689914E+03 E0= -.77689914E+03 EK= 0.87334E+01 SP= 0.00E+00 SK= 0.00E+00
2032 T= 590. E= -.76827480E+03 F= -.77658339E+03 E0= -.77658339E+03 EK= 0.83086E+01 SP= 0.00E+00 SK= 0.00E+00
2033 T= 575. E= -.76830078E+03 F= -.77639952E+03 E0= -.77639952E+03 EK= 0.80987E+01 SP= 0.00E+00 SK= 0.00E+00
2034 T= 548. E= -.76839742E+03 F= -.77612391E+03 E0= -.77612391E+03 EK= 0.77265E+01 SP= 0.00E+00 SK= 0.00E+00
2035 T= 549. E= -.76863116E+03 F= -.77636910E+03 E0= -.77636910E+03 EK= 0.77379E+01 SP= 0.00E+00 SK= 0.00E+00
2036 T= 545. E= -.76863541E+03 F= -.77631620E+03 E0= -.77631620E+03 EK= 0.76808E+01 SP= 0.00E+00 SK= 0.00E+00
2037 T= 582. E= -.76870544E+03 F= -.77690390E+03 E0= -.77690390E+03 EK= 0.81985E+01 SP= 0.00E+00 SK= 0.00E+00
2038 T= 583. E= -.76891165E+03 F= -.77712280E+03 E0= -.77712280E+03 EK= 0.82111E+01 SP= 0.00E+00 SK= 0.00E+00
2039 T= 574. E= -.76896230E+03 F= -.77705142E+03 E0= -.77705142E+03 EK= 0.80891E+01 SP= 0.00E+00 SK= 0.00E+00
2040 T= 559. E= -.76883571E+03 F= -.77671324E+03 E0= -.77671324E+03 EK= 0.78775E+01 SP= 0.00E+00 SK= 0.00E+00
2041 T= 566. E= -.76869262E+03 F= -.77666473E+03 E0= -.77666473E+03 EK= 0.79721E+01 SP= 0.00E+00 SK= 0.00E+00
2042 T= 569. E= -.76845655E+03 F= -.77647492E+03 E0= -.77647492E+03 EK= 0.80184E+01 SP= 0.00E+00 SK= 0.00E+00
2043 T= 571. E= -.76857373E+03 F= -.77661874E+03 E0= -.77661874E+03 EK= 0.80450E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.735670210435E+03 0.41526E+02 -0.10283E+04 2592 0.210E+02
DAV: 2 -0.783111596321E+03 -0.47441E+02 -0.47401E+02 2916 0.398E+01
DAV: 3 -0.783686233911E+03 -0.57464E+00 -0.57447E+00 3168 0.454E+00
DAV: 4 -0.783699016716E+03 -0.12783E-01 -0.12781E-01 3024 0.643E-01 0.165E+01
DAV: 5 -0.778457607612E+03 0.52414E+01 -0.75470E+00 3096 0.707E+00 0.853E+00
DAV: 6 -0.777500761315E+03 0.95685E+00 -0.61820E+00 3168 0.578E+00 0.301E+00
DAV: 7 -0.777557261545E+03 -0.56500E-01 -0.15015E+00 3204 0.274E+00 0.231E+00
DAV: 8 -0.777547298166E+03 0.99634E-02 -0.45649E-01 3420 0.113E+00 0.140E+00
DAV: 9 -0.777539262338E+03 0.80358E-02 -0.82863E-02 3384 0.638E-01 0.800E-01
DAV: 10 -0.777537645564E+03 0.16168E-02 -0.22491E-02 3168 0.384E-01 0.309E-01
DAV: 11 -0.777536338091E+03 0.13075E-02 -0.77423E-03 3492 0.289E-01 0.143E-01
DAV: 12 -0.777536364029E+03 -0.25938E-04 -0.46569E-03 3168 0.162E-01 0.108E-01
DAV: 13 -0.777536259261E+03 0.10477E-03 -0.62490E-04 3168 0.540E-02 0.710E-02
DAV: 14 -0.777536115079E+03 0.14418E-03 -0.28067E-04 3276 0.602E-02 0.339E-02
DAV: 15 -0.777536010791E+03 0.10429E-03 -0.27111E-04 3420 0.759E-02 0.258E-02
DAV: 16 -0.777535996783E+03 0.14007E-04 -0.19170E-04 3168 0.398E-02 0.158E-02
DAV: 17 -0.777535991960E+03 0.48231E-05 -0.33629E-05 2772 0.163E-02
2044 T= 579. E= -.76937779E+03 F= -.77753599E+03 E0= -.77757160E+03 EK= 0.81582E+01 SP= 0.00E+00 SK= 0.00E+00
2045 T= 572. E= -.76899402E+03 F= -.77704985E+03 E0= -.77704985E+03 EK= 0.80558E+01 SP= 0.00E+00 SK= 0.00E+00
2046 T= 529. E= -.76933645E+03 F= -.77679514E+03 E0= -.77679514E+03 EK= 0.74587E+01 SP= 0.00E+00 SK= 0.00E+00
2047 T= 490. E= -.76954320E+03 F= -.77645340E+03 E0= -.77645340E+03 EK= 0.69102E+01 SP= 0.00E+00 SK= 0.00E+00
2048 T= 489. E= -.76948716E+03 F= -.77637633E+03 E0= -.77637633E+03 EK= 0.68892E+01 SP= 0.00E+00 SK= 0.00E+00
2049 T= 515. E= -.76904612E+03 F= -.77630858E+03 E0= -.77630858E+03 EK= 0.72625E+01 SP= 0.00E+00 SK= 0.00E+00
2050 T= 557. E= -.76896300E+03 F= -.77680978E+03 E0= -.77680978E+03 EK= 0.78468E+01 SP= 0.00E+00 SK= 0.00E+00
2051 T= 540. E= -.76924152E+03 F= -.77684478E+03 E0= -.77684478E+03 EK= 0.76033E+01 SP= 0.00E+00 SK= 0.00E+00
2052 T= 562. E= -.76956303E+03 F= -.77747810E+03 E0= -.77747810E+03 EK= 0.79151E+01 SP= 0.00E+00 SK= 0.00E+00
2053 T= 578. E= -.76940877E+03 F= -.77755124E+03 E0= -.77755124E+03 EK= 0.81425E+01 SP= 0.00E+00 SK= 0.00E+00
2054 T= 606. E= -.76909606E+03 F= -.77763983E+03 E0= -.77763983E+03 EK= 0.85438E+01 SP= 0.00E+00 SK= 0.00E+00
2055 T= 569. E= -.76958379E+03 F= -.77760492E+03 E0= -.77760492E+03 EK= 0.80211E+01 SP= 0.00E+00 SK= 0.00E+00
2056 T= 510. E= -.77048150E+03 F= -.77766252E+03 E0= -.77766252E+03 EK= 0.71810E+01 SP= 0.00E+00 SK= 0.00E+00
2057 T= 506. E= -.77054420E+03 F= -.77768019E+03 E0= -.77768019E+03 EK= 0.71360E+01 SP= 0.00E+00 SK= 0.00E+00
2058 T= 502. E= -.77020802E+03 F= -.77728395E+03 E0= -.77728395E+03 EK= 0.70759E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748295414655E+03 0.29241E+02 -0.85156E+03 2592 0.191E+02
DAV: 2 -0.782728982165E+03 -0.34434E+02 -0.34414E+02 3168 0.337E+01
DAV: 3 -0.783107835621E+03 -0.37885E+00 -0.37877E+00 3132 0.372E+00
DAV: 4 -0.783117681089E+03 -0.98455E-02 -0.98443E-02 3168 0.546E-01 0.159E+01
DAV: 5 -0.778437880161E+03 0.46798E+01 -0.74660E+00 3132 0.684E+00 0.817E+00
DAV: 6 -0.777647464763E+03 0.79042E+00 -0.62143E+00 3168 0.560E+00 0.313E+00
DAV: 7 -0.777641527901E+03 0.59369E-02 -0.90916E-01 3312 0.236E+00 0.226E+00
DAV: 8 -0.777625606063E+03 0.15922E-01 -0.30867E-01 3060 0.121E+00 0.121E+00
DAV: 9 -0.777631448955E+03 -0.58429E-02 -0.31745E-01 3528 0.809E-01 0.122E+00
DAV: 10 -0.777617926922E+03 0.13522E-01 -0.21809E-01 3852 0.561E-01 0.787E-01
DAV: 11 -0.777610384583E+03 0.75423E-02 -0.10812E-01 3420 0.487E-01 0.475E-01
DAV: 12 -0.777607404189E+03 0.29804E-02 -0.14080E-02 3132 0.243E-01 0.198E-01
DAV: 13 -0.777607010916E+03 0.39327E-03 -0.36888E-03 3168 0.162E-01 0.149E-01
DAV: 14 -0.777606674314E+03 0.33660E-03 -0.25669E-03 3708 0.136E-01 0.985E-02
DAV: 15 -0.777606490149E+03 0.18417E-03 -0.15566E-03 3528 0.887E-02 0.663E-02
DAV: 16 -0.777606368148E+03 0.12200E-03 -0.32222E-04 3168 0.586E-02 0.280E-02
DAV: 17 -0.777606344455E+03 0.23693E-04 -0.10214E-04 3204 0.374E-02 0.173E-02
DAV: 18 -0.777606340808E+03 0.36466E-05 -0.46020E-05 3168 0.219E-02
2059 T= 501. E= -.77054821E+03 F= -.77760634E+03 E0= -.77762376E+03 EK= 0.70581E+01 SP= 0.00E+00 SK= 0.00E+00
2060 T= 483. E= -.77068460E+03 F= -.77748562E+03 E0= -.77748562E+03 EK= 0.68010E+01 SP= 0.00E+00 SK= 0.00E+00
2061 T= 475. E= -.77095249E+03 F= -.77764348E+03 E0= -.77764348E+03 EK= 0.66910E+01 SP= 0.00E+00 SK= 0.00E+00
2062 T= 496. E= -.77105184E+03 F= -.77804211E+03 E0= -.77804211E+03 EK= 0.69903E+01 SP= 0.00E+00 SK= 0.00E+00
2063 T= 506. E= -.77116752E+03 F= -.77830341E+03 E0= -.77830341E+03 EK= 0.71359E+01 SP= 0.00E+00 SK= 0.00E+00
2064 T= 478. E= -.77163728E+03 F= -.77837165E+03 E0= -.77837165E+03 EK= 0.67344E+01 SP= 0.00E+00 SK= 0.00E+00
2065 T= 469. E= -.77176709E+03 F= -.77837437E+03 E0= -.77837437E+03 EK= 0.66073E+01 SP= 0.00E+00 SK= 0.00E+00
2066 T= 480. E= -.77157752E+03 F= -.77833919E+03 E0= -.77833919E+03 EK= 0.67617E+01 SP= 0.00E+00 SK= 0.00E+00
2067 T= 466. E= -.77134509E+03 F= -.77791671E+03 E0= -.77791671E+03 EK= 0.65716E+01 SP= 0.00E+00 SK= 0.00E+00
2068 T= 468. E= -.77121742E+03 F= -.77780818E+03 E0= -.77780818E+03 EK= 0.65908E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.762665098393E+03 0.14941E+02 -0.54204E+03 2592 0.153E+02
DAV: 2 -0.782381782893E+03 -0.19717E+02 -0.19707E+02 3168 0.257E+01
DAV: 3 -0.782596930101E+03 -0.21515E+00 -0.21512E+00 3168 0.277E+00
DAV: 4 -0.782602830645E+03 -0.59005E-02 -0.58999E-02 3168 0.419E-01 0.143E+01
DAV: 5 -0.778879560864E+03 0.37233E+01 -0.54433E+00 3060 0.575E+00 0.741E+00
DAV: 6 -0.778126237642E+03 0.75332E+00 -0.54769E+00 3204 0.528E+00 0.263E+00
DAV: 7 -0.778135752893E+03 -0.95153E-02 -0.89858E-01 3348 0.228E+00 0.213E+00
DAV: 8 -0.778119506581E+03 0.16246E-01 -0.12403E-01 3132 0.844E-01 0.118E+00
DAV: 9 -0.778102551404E+03 0.16955E-01 -0.25817E-02 3240 0.621E-01 0.564E-01
DAV: 10 -0.778094285714E+03 0.82657E-02 -0.52303E-02 3672 0.727E-01 0.477E-01
DAV: 11 -0.778093304262E+03 0.98145E-03 -0.30001E-02 3168 0.275E-01 0.265E-01
DAV: 12 -0.778092567520E+03 0.73674E-03 -0.20822E-03 3168 0.133E-01 0.175E-01
DAV: 13 -0.778091610659E+03 0.95686E-03 -0.92464E-04 3456 0.170E-01 0.661E-02
DAV: 14 -0.778091062516E+03 0.54814E-03 -0.91273E-04 3456 0.196E-01 0.561E-02
DAV: 15 -0.778091025689E+03 0.36828E-04 -0.11318E-03 3168 0.968E-02 0.344E-02
DAV: 16 -0.778091026960E+03 -0.12713E-05 -0.18849E-04 3096 0.285E-02 0.279E-02
DAV: 17 -0.778091013352E+03 0.13608E-04 -0.31315E-05 2772 0.134E-02 0.141E-02
DAV: 18 -0.778091004447E+03 0.89058E-05 -0.32260E-05 2196 0.228E-02
2069 T= 516. E= -.77081661E+03 F= -.77809100E+03 E0= -.77810575E+03 EK= 0.72744E+01 SP= 0.00E+00 SK= 0.00E+00
2070 T= 584. E= -.76989575E+03 F= -.77812167E+03 E0= -.77812167E+03 EK= 0.82259E+01 SP= 0.00E+00 SK= 0.00E+00
2071 T= 591. E= -.76982195E+03 F= -.77815384E+03 E0= -.77815384E+03 EK= 0.83319E+01 SP= 0.00E+00 SK= 0.00E+00
2072 T= 561. E= -.77038246E+03 F= -.77828227E+03 E0= -.77828227E+03 EK= 0.78998E+01 SP= 0.00E+00 SK= 0.00E+00
2073 T= 500. E= -.77093659E+03 F= -.77798246E+03 E0= -.77798246E+03 EK= 0.70459E+01 SP= 0.00E+00 SK= 0.00E+00
2074 T= 486. E= -.77103849E+03 F= -.77788816E+03 E0= -.77788816E+03 EK= 0.68497E+01 SP= 0.00E+00 SK= 0.00E+00
2075 T= 490. E= -.77057162E+03 F= -.77746871E+03 E0= -.77746871E+03 EK= 0.68971E+01 SP= 0.00E+00 SK= 0.00E+00
2076 T= 503. E= -.77052494E+03 F= -.77761180E+03 E0= -.77761180E+03 EK= 0.70869E+01 SP= 0.00E+00 SK= 0.00E+00
2077 T= 500. E= -.77052693E+03 F= -.77756965E+03 E0= -.77756965E+03 EK= 0.70427E+01 SP= 0.00E+00 SK= 0.00E+00
2078 T= 515. E= -.77083028E+03 F= -.77808918E+03 E0= -.77808918E+03 EK= 0.72589E+01 SP= 0.00E+00 SK= 0.00E+00
2079 T= 512. E= -.77078934E+03 F= -.77800978E+03 E0= -.77800978E+03 EK= 0.72204E+01 SP= 0.00E+00 SK= 0.00E+00
2080 T= 494. E= -.77115341E+03 F= -.77811704E+03 E0= -.77811704E+03 EK= 0.69636E+01 SP= 0.00E+00 SK= 0.00E+00
2081 T= 461. E= -.77086004E+03 F= -.77735922E+03 E0= -.77735922E+03 EK= 0.64992E+01 SP= 0.00E+00 SK= 0.00E+00
2082 T= 471. E= -.77071860E+03 F= -.77736027E+03 E0= -.77736027E+03 EK= 0.66417E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748635174151E+03 0.29456E+02 -0.82572E+03 2592 0.188E+02
DAV: 2 -0.782704880965E+03 -0.34070E+02 -0.34050E+02 3168 0.335E+01
DAV: 3 -0.783078739006E+03 -0.37386E+00 -0.37379E+00 3132 0.365E+00
DAV: 4 -0.783088135889E+03 -0.93969E-02 -0.93957E-02 3168 0.539E-01 0.153E+01
DAV: 5 -0.778650235847E+03 0.44379E+01 -0.63633E+00 3132 0.672E+00 0.783E+00
DAV: 6 -0.777804553518E+03 0.84568E+00 -0.52401E+00 3168 0.531E+00 0.270E+00
DAV: 7 -0.777836771618E+03 -0.32218E-01 -0.91584E-01 3168 0.236E+00 0.175E+00
DAV: 8 -0.777837491450E+03 -0.71983E-03 -0.10373E-01 3168 0.735E-01 0.762E-01
DAV: 9 -0.777834355871E+03 0.31356E-02 -0.19454E-02 3168 0.356E-01 0.300E-01
DAV: 10 -0.777833614962E+03 0.74091E-03 -0.50212E-03 3420 0.245E-01 0.114E-01
DAV: 11 -0.777833672830E+03 -0.57868E-04 -0.31977E-03 3168 0.137E-01 0.918E-02
DAV: 12 -0.777833600432E+03 0.72398E-04 -0.26440E-04 3168 0.400E-02 0.583E-02
DAV: 13 -0.777833489988E+03 0.11044E-03 -0.26650E-04 3168 0.648E-02 0.191E-02
DAV: 14 -0.777833471829E+03 0.18160E-04 -0.13969E-04 3384 0.384E-02 0.245E-02
DAV: 15 -0.777833468392E+03 0.34369E-05 -0.76409E-05 3024 0.227E-02
2083 T= 443. E= -.77159350E+03 F= -.77783347E+03 E0= -.77783804E+03 EK= 0.62400E+01 SP= 0.00E+00 SK= 0.00E+00
2084 T= 468. E= -.77112417E+03 F= -.77771450E+03 E0= -.77771450E+03 EK= 0.65903E+01 SP= 0.00E+00 SK= 0.00E+00
2085 T= 487. E= -.77078902E+03 F= -.77764644E+03 E0= -.77764644E+03 EK= 0.68574E+01 SP= 0.00E+00 SK= 0.00E+00
2086 T= 503. E= -.77062270E+03 F= -.77770390E+03 E0= -.77770390E+03 EK= 0.70812E+01 SP= 0.00E+00 SK= 0.00E+00
2087 T= 507. E= -.77018476E+03 F= -.77732470E+03 E0= -.77732470E+03 EK= 0.71399E+01 SP= 0.00E+00 SK= 0.00E+00
2088 T= 519. E= -.77009717E+03 F= -.77741259E+03 E0= -.77741259E+03 EK= 0.73154E+01 SP= 0.00E+00 SK= 0.00E+00
2089 T= 481. E= -.77005568E+03 F= -.77682619E+03 E0= -.77682619E+03 EK= 0.67705E+01 SP= 0.00E+00 SK= 0.00E+00
2090 T= 526. E= -.76960889E+03 F= -.77702311E+03 E0= -.77702311E+03 EK= 0.74142E+01 SP= 0.00E+00 SK= 0.00E+00
2091 T= 535. E= -.76946969E+03 F= -.77700915E+03 E0= -.77700915E+03 EK= 0.75395E+01 SP= 0.00E+00 SK= 0.00E+00
2092 T= 571. E= -.76995093E+03 F= -.77798934E+03 E0= -.77798934E+03 EK= 0.80384E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.761086483591E+03 0.16747E+02 -0.57347E+03 2592 0.157E+02
DAV: 2 -0.782276066536E+03 -0.21190E+02 -0.21180E+02 3168 0.265E+01
DAV: 3 -0.782510715402E+03 -0.23465E+00 -0.23462E+00 3168 0.289E+00
DAV: 4 -0.782517067742E+03 -0.63523E-02 -0.63517E-02 3168 0.433E-01 0.143E+01
DAV: 5 -0.778736176930E+03 0.37809E+01 -0.49902E+00 3096 0.599E+00 0.743E+00
DAV: 6 -0.777942605426E+03 0.79357E+00 -0.52960E+00 3168 0.537E+00 0.256E+00
DAV: 7 -0.777947255012E+03 -0.46496E-02 -0.11670E+00 3276 0.236E+00 0.217E+00
DAV: 8 -0.777935631415E+03 0.11624E-01 -0.20625E-01 3168 0.903E-01 0.138E+00
DAV: 9 -0.777936953226E+03 -0.13218E-02 -0.14899E-01 3060 0.664E-01 0.101E+00
DAV: 10 -0.777926254390E+03 0.10699E-01 -0.10048E-01 3816 0.486E-01 0.477E-01
DAV: 11 -0.777923437435E+03 0.28170E-02 -0.16988E-02 3276 0.339E-01 0.189E-01
DAV: 12 -0.777923192953E+03 0.24448E-03 -0.83604E-03 3168 0.222E-01 0.142E-01
DAV: 13 -0.777923087216E+03 0.10574E-03 -0.11919E-03 3168 0.793E-02 0.987E-02
DAV: 14 -0.777922900610E+03 0.18661E-03 -0.35266E-04 3168 0.518E-02 0.544E-02
DAV: 15 -0.777922759820E+03 0.14079E-03 -0.49044E-04 3348 0.806E-02 0.273E-02
DAV: 16 -0.777922745665E+03 0.14156E-04 -0.24124E-04 3204 0.389E-02 0.217E-02
DAV: 17 -0.777922737676E+03 0.79885E-05 -0.52573E-05 3024 0.207E-02
2093 T= 573. E= -.76985086E+03 F= -.77792274E+03 E0= -.77795883E+03 EK= 0.80719E+01 SP= 0.00E+00 SK= 0.00E+00
2094 T= 652. E= -.76851275E+03 F= -.77770221E+03 E0= -.77770221E+03 EK= 0.91895E+01 SP= 0.00E+00 SK= 0.00E+00
2095 T= 564. E= -.76847510E+03 F= -.77641754E+03 E0= -.77641754E+03 EK= 0.79424E+01 SP= 0.00E+00 SK= 0.00E+00
2096 T= 545. E= -.76844898E+03 F= -.77613369E+03 E0= -.77613369E+03 EK= 0.76847E+01 SP= 0.00E+00 SK= 0.00E+00
2097 T= 549. E= -.76824190E+03 F= -.77597765E+03 E0= -.77597765E+03 EK= 0.77358E+01 SP= 0.00E+00 SK= 0.00E+00
2098 T= 553. E= -.76871849E+03 F= -.77651175E+03 E0= -.77651175E+03 EK= 0.77933E+01 SP= 0.00E+00 SK= 0.00E+00
2099 T= 574. E= -.76754613E+03 F= -.77563640E+03 E0= -.77563640E+03 EK= 0.80903E+01 SP= 0.00E+00 SK= 0.00E+00
2100 T= 649. E= -.76673647E+03 F= -.77587981E+03 E0= -.77587981E+03 EK= 0.91433E+01 SP= 0.00E+00 SK= 0.00E+00
2101 T= 602. E= -.76774553E+03 F= -.77622787E+03 E0= -.77622787E+03 EK= 0.84823E+01 SP= 0.00E+00 SK= 0.00E+00
2102 T= 540. E= -.76771077E+03 F= -.77531646E+03 E0= -.77531646E+03 EK= 0.76057E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758081207732E+03 0.19842E+02 -0.56739E+03 2880 0.156E+02
DAV: 2 -0.778875262670E+03 -0.20794E+02 -0.20781E+02 2880 0.261E+01
DAV: 3 -0.779128137599E+03 -0.25287E+00 -0.25284E+00 3168 0.296E+00
DAV: 4 -0.779134596195E+03 -0.64586E-02 -0.64580E-02 3024 0.430E-01 0.148E+01
DAV: 5 -0.774906772141E+03 0.42278E+01 -0.70499E+00 2952 0.643E+00 0.769E+00
DAV: 6 -0.773972349484E+03 0.93442E+00 -0.51190E+00 3168 0.533E+00 0.388E+00
DAV: 7 -0.773885024163E+03 0.87325E-01 -0.11229E+00 3060 0.228E+00 0.209E+00
DAV: 8 -0.773869684755E+03 0.15339E-01 -0.16677E-01 3096 0.985E-01 0.114E+00
DAV: 9 -0.773861988362E+03 0.76964E-02 -0.21570E-02 3204 0.548E-01 0.468E-01
DAV: 10 -0.773857803845E+03 0.41845E-02 -0.21792E-02 3456 0.441E-01 0.373E-01
DAV: 11 -0.773856476628E+03 0.13272E-02 -0.14413E-02 3132 0.226E-01 0.200E-01
DAV: 12 -0.773855890774E+03 0.58585E-03 -0.18149E-03 3168 0.113E-01 0.133E-01
DAV: 13 -0.773855203095E+03 0.68768E-03 -0.85467E-04 3456 0.144E-01 0.500E-02
DAV: 14 -0.773855014354E+03 0.18874E-03 -0.74581E-04 3348 0.115E-01 0.387E-02
DAV: 15 -0.773855035457E+03 -0.21103E-04 -0.43076E-04 3168 0.444E-02 0.255E-02
DAV: 16 -0.773855030297E+03 0.51600E-05 -0.17993E-05 2268 0.108E-02
2103 T= 526. E= -.76644788E+03 F= -.77385503E+03 E0= -.77386457E+03 EK= 0.74071E+01 SP= 0.00E+00 SK= 0.00E+00
2104 T= 520. E= -.76835154E+03 F= -.77567470E+03 E0= -.77567470E+03 EK= 0.73232E+01 SP= 0.00E+00 SK= 0.00E+00
2105 T= 486. E= -.76817458E+03 F= -.77502427E+03 E0= -.77502427E+03 EK= 0.68497E+01 SP= 0.00E+00 SK= 0.00E+00
2106 T= 532. E= -.76857531E+03 F= -.77607392E+03 E0= -.77607392E+03 EK= 0.74986E+01 SP= 0.00E+00 SK= 0.00E+00
2107 T= 526. E= -.76861565E+03 F= -.77602563E+03 E0= -.77602563E+03 EK= 0.74100E+01 SP= 0.00E+00 SK= 0.00E+00
2108 T= 544. E= -.76921170E+03 F= -.77687940E+03 E0= -.77687940E+03 EK= 0.76677E+01 SP= 0.00E+00 SK= 0.00E+00
2109 T= 541. E= -.77035216E+03 F= -.77798011E+03 E0= -.77798011E+03 EK= 0.76279E+01 SP= 0.00E+00 SK= 0.00E+00
2110 T= 543. E= -.76892532E+03 F= -.77657964E+03 E0= -.77657964E+03 EK= 0.76543E+01 SP= 0.00E+00 SK= 0.00E+00
2111 T= 634. E= -.76823827E+03 F= -.77717260E+03 E0= -.77717260E+03 EK= 0.89343E+01 SP= 0.00E+00 SK= 0.00E+00
2112 T= 551. E= -.76872934E+03 F= -.77649939E+03 E0= -.77649939E+03 EK= 0.77701E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754266818379E+03 0.19588E+02 -0.63144E+03 2664 0.164E+02
DAV: 2 -0.779642897377E+03 -0.25376E+02 -0.25356E+02 2988 0.286E+01
DAV: 3 -0.779926402598E+03 -0.28351E+00 -0.28345E+00 2952 0.319E+00
DAV: 4 -0.779934056136E+03 -0.76535E-02 -0.76527E-02 3132 0.474E-01 0.143E+01
DAV: 5 -0.775834182843E+03 0.40999E+01 -0.62344E+00 2916 0.623E+00 0.770E+00
DAV: 6 -0.774946836964E+03 0.88735E+00 -0.46204E+00 3240 0.484E+00 0.341E+00
DAV: 7 -0.774923441741E+03 0.23395E-01 -0.13874E+00 3132 0.227E+00 0.203E+00
DAV: 8 -0.774920486783E+03 0.29550E-02 -0.12049E-01 3168 0.796E-01 0.120E+00
DAV: 9 -0.774912653011E+03 0.78338E-02 -0.40909E-02 3096 0.568E-01 0.586E-01
DAV: 10 -0.774918662036E+03 -0.60090E-02 -0.16667E-01 3456 0.443E-01 0.105E+00
DAV: 11 -0.774905953468E+03 0.12709E-01 -0.36322E-02 3564 0.261E-01 0.279E-01
DAV: 12 -0.774906499999E+03 -0.54653E-03 -0.11099E-02 3024 0.178E-01 0.251E-01
DAV: 13 -0.774905798715E+03 0.70128E-03 -0.37400E-03 3456 0.134E-01 0.900E-02
DAV: 14 -0.774905733937E+03 0.64778E-04 -0.60125E-04 3384 0.815E-02 0.786E-02
DAV: 15 -0.774905664929E+03 0.69009E-04 -0.15584E-04 3240 0.396E-02 0.503E-02
DAV: 16 -0.774905637571E+03 0.27358E-04 -0.12518E-04 3132 0.250E-02 0.109E-02
DAV: 17 -0.774905640102E+03 -0.25305E-05 -0.17449E-05 2232 0.155E-02
2113 T= 491. E= -.76798851E+03 F= -.77490564E+03 E0= -.77491522E+03 EK= 0.69171E+01 SP= 0.00E+00 SK= 0.00E+00
2114 T= 479. E= -.76909260E+03 F= -.77583838E+03 E0= -.77583838E+03 EK= 0.67458E+01 SP= 0.00E+00 SK= 0.00E+00
2115 T= 515. E= -.76847226E+03 F= -.77573463E+03 E0= -.77573463E+03 EK= 0.72624E+01 SP= 0.00E+00 SK= 0.00E+00
2116 T= 545. E= -.76800162E+03 F= -.77568670E+03 E0= -.77568670E+03 EK= 0.76851E+01 SP= 0.00E+00 SK= 0.00E+00
2117 T= 550. E= -.76791111E+03 F= -.77566688E+03 E0= -.77566688E+03 EK= 0.77558E+01 SP= 0.00E+00 SK= 0.00E+00
2118 T= 579. E= -.76759345E+03 F= -.77575094E+03 E0= -.77575094E+03 EK= 0.81575E+01 SP= 0.00E+00 SK= 0.00E+00
2119 T= 658. E= -.76673414E+03 F= -.77599925E+03 E0= -.77599925E+03 EK= 0.92651E+01 SP= 0.00E+00 SK= 0.00E+00
2120 T= 620. E= -.76751057E+03 F= -.77625088E+03 E0= -.77625088E+03 EK= 0.87403E+01 SP= 0.00E+00 SK= 0.00E+00
2121 T= 542. E= -.76772310E+03 F= -.77535895E+03 E0= -.77535895E+03 EK= 0.76359E+01 SP= 0.00E+00 SK= 0.00E+00
2122 T= 549. E= -.76758996E+03 F= -.77532682E+03 E0= -.77532682E+03 EK= 0.77369E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752049178523E+03 0.22856E+02 -0.70539E+03 2628 0.174E+02
DAV: 2 -0.780364716664E+03 -0.28316E+02 -0.28296E+02 2952 0.307E+01
DAV: 3 -0.780677988181E+03 -0.31327E+00 -0.31319E+00 3024 0.334E+00
DAV: 4 -0.780686201081E+03 -0.82129E-02 -0.82120E-02 3168 0.500E-01 0.147E+01
DAV: 5 -0.776338823120E+03 0.43474E+01 -0.55421E+00 3168 0.635E+00 0.762E+00
DAV: 6 -0.775375525565E+03 0.96330E+00 -0.52067E+00 3168 0.565E+00 0.260E+00
DAV: 7 -0.775437583714E+03 -0.62058E-01 -0.13507E+00 3168 0.247E+00 0.214E+00
DAV: 8 -0.775425841294E+03 0.11742E-01 -0.39999E-01 3312 0.925E-01 0.151E+00
DAV: 9 -0.775411479849E+03 0.14361E-01 -0.70554E-02 3276 0.519E-01 0.772E-01
DAV: 10 -0.775404619484E+03 0.68604E-02 -0.79397E-02 3168 0.561E-01 0.636E-01
DAV: 11 -0.775400616740E+03 0.40027E-02 -0.57443E-02 3384 0.322E-01 0.292E-01
DAV: 12 -0.775398795362E+03 0.18214E-02 -0.10339E-02 3276 0.236E-01 0.163E-01
DAV: 13 -0.775397567566E+03 0.12278E-02 -0.48603E-03 3636 0.188E-01 0.130E-01
DAV: 14 -0.775396681189E+03 0.88638E-03 -0.19508E-03 3456 0.157E-01 0.812E-02
DAV: 15 -0.775396171037E+03 0.51015E-03 -0.26936E-03 3528 0.173E-01 0.744E-02
DAV: 16 -0.775396177881E+03 -0.68448E-05 -0.13625E-03 3132 0.703E-02 0.701E-02
DAV: 17 -0.775396105120E+03 0.72762E-04 -0.15464E-04 3204 0.305E-02 0.461E-02
DAV: 18 -0.775395997478E+03 0.10764E-03 -0.10435E-04 3672 0.469E-02 0.310E-02
DAV: 19 -0.775395908652E+03 0.88825E-04 -0.28023E-05 3744 0.450E-02 0.276E-02
DAV: 20 -0.775395893530E+03 0.15122E-04 -0.62403E-05 2916 0.177E-02 0.283E-02
DAV: 21 -0.775395888375E+03 0.51550E-05 -0.25701E-06 2016 0.342E-03
2123 T= 545. E= -.76771438E+03 F= -.77539589E+03 E0= -.77543793E+03 EK= 0.76815E+01 SP= 0.00E+00 SK= 0.00E+00
2124 T= 565. E= -.76675400E+03 F= -.77470987E+03 E0= -.77470987E+03 EK= 0.79559E+01 SP= 0.00E+00 SK= 0.00E+00
2125 T= 622. E= -.76718535E+03 F= -.77594700E+03 E0= -.77594700E+03 EK= 0.87617E+01 SP= 0.00E+00 SK= 0.00E+00
2126 T= 585. E= -.76632783E+03 F= -.77456706E+03 E0= -.77456706E+03 EK= 0.82392E+01 SP= 0.00E+00 SK= 0.00E+00
2127 T= 651. E= -.76693288E+03 F= -.77610745E+03 E0= -.77610745E+03 EK= 0.91746E+01 SP= 0.00E+00 SK= 0.00E+00
2128 T= 540. E= -.76720037E+03 F= -.77480363E+03 E0= -.77480363E+03 EK= 0.76033E+01 SP= 0.00E+00 SK= 0.00E+00
2129 T= 540. E= -.76733560E+03 F= -.77495029E+03 E0= -.77495029E+03 EK= 0.76147E+01 SP= 0.00E+00 SK= 0.00E+00
2130 T= 551. E= -.76737656E+03 F= -.77513726E+03 E0= -.77513726E+03 EK= 0.77607E+01 SP= 0.00E+00 SK= 0.00E+00
2131 T= 596. E= -.76748821E+03 F= -.77588350E+03 E0= -.77588350E+03 EK= 0.83953E+01 SP= 0.00E+00 SK= 0.00E+00
2132 T= 522. E= -.76802111E+03 F= -.77537951E+03 E0= -.77537951E+03 EK= 0.73584E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752805462184E+03 0.22590E+02 -0.71465E+03 2592 0.175E+02
DAV: 2 -0.781604103265E+03 -0.28799E+02 -0.28784E+02 3132 0.308E+01
DAV: 3 -0.781921701453E+03 -0.31760E+00 -0.31755E+00 3168 0.342E+00
DAV: 4 -0.781930166453E+03 -0.84650E-02 -0.84641E-02 3132 0.501E-01 0.151E+01
DAV: 5 -0.777469123959E+03 0.44610E+01 -0.57521E+00 3096 0.634E+00 0.792E+00
DAV: 6 -0.776512974526E+03 0.95615E+00 -0.56548E+00 3168 0.560E+00 0.250E+00
DAV: 7 -0.776563573821E+03 -0.50599E-01 -0.10827E+00 3168 0.250E+00 0.188E+00
DAV: 8 -0.776561620183E+03 0.19536E-02 -0.10288E-01 3168 0.745E-01 0.909E-01
DAV: 9 -0.776556495054E+03 0.51251E-02 -0.25624E-02 3168 0.397E-01 0.361E-01
DAV: 10 -0.776555535173E+03 0.95988E-03 -0.69547E-03 3168 0.317E-01 0.150E-01
DAV: 11 -0.776555689044E+03 -0.15387E-03 -0.64109E-03 3168 0.192E-01 0.120E-01
DAV: 12 -0.776555573255E+03 0.11579E-03 -0.57436E-04 3168 0.548E-02 0.777E-02
DAV: 13 -0.776555445561E+03 0.12769E-03 -0.34443E-04 3168 0.688E-02 0.260E-02
DAV: 14 -0.776555404467E+03 0.41094E-04 -0.19295E-04 3240 0.623E-02 0.360E-02
DAV: 15 -0.776555395941E+03 0.85259E-05 -0.18537E-04 3132 0.361E-02 0.125E-02
DAV: 16 -0.776555395570E+03 0.37099E-06 -0.18773E-05 2088 0.964E-03
2133 T= 524. E= -.76917179E+03 F= -.77655540E+03 E0= -.77655932E+03 EK= 0.73836E+01 SP= 0.00E+00 SK= 0.00E+00
2134 T= 538. E= -.76850130E+03 F= -.77607461E+03 E0= -.77607461E+03 EK= 0.75733E+01 SP= 0.00E+00 SK= 0.00E+00
2135 T= 591. E= -.76862296E+03 F= -.77695266E+03 E0= -.77695266E+03 EK= 0.83297E+01 SP= 0.00E+00 SK= 0.00E+00
2136 T= 573. E= -.76858499E+03 F= -.77665852E+03 E0= -.77665852E+03 EK= 0.80735E+01 SP= 0.00E+00 SK= 0.00E+00
2137 T= 555. E= -.76927139E+03 F= -.77708921E+03 E0= -.77708921E+03 EK= 0.78178E+01 SP= 0.00E+00 SK= 0.00E+00
2138 T= 493. E= -.76959547E+03 F= -.77654359E+03 E0= -.77654359E+03 EK= 0.69481E+01 SP= 0.00E+00 SK= 0.00E+00
2139 T= 468. E= -.76965892E+03 F= -.77625738E+03 E0= -.77625738E+03 EK= 0.65985E+01 SP= 0.00E+00 SK= 0.00E+00
2140 T= 481. E= -.76936887E+03 F= -.77615120E+03 E0= -.77615120E+03 EK= 0.67823E+01 SP= 0.00E+00 SK= 0.00E+00
2141 T= 520. E= -.76885115E+03 F= -.77617269E+03 E0= -.77617269E+03 EK= 0.73215E+01 SP= 0.00E+00 SK= 0.00E+00
2142 T= 540. E= -.76839715E+03 F= -.77600698E+03 E0= -.77600698E+03 EK= 0.76098E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754283188915E+03 0.22272E+02 -0.65929E+03 2592 0.168E+02
DAV: 2 -0.780806026732E+03 -0.26523E+02 -0.26506E+02 3096 0.294E+01
DAV: 3 -0.781105087099E+03 -0.29906E+00 -0.29902E+00 3168 0.328E+00
DAV: 4 -0.781112211721E+03 -0.71246E-02 -0.71239E-02 3168 0.468E-01 0.144E+01
DAV: 5 -0.777129883191E+03 0.39823E+01 -0.54314E+00 3024 0.610E+00 0.757E+00
DAV: 6 -0.776300855233E+03 0.82903E+00 -0.55124E+00 3168 0.548E+00 0.249E+00
DAV: 7 -0.776329214154E+03 -0.28359E-01 -0.95842E-01 3168 0.221E+00 0.208E+00
DAV: 8 -0.776321098636E+03 0.81155E-02 -0.14743E-01 2952 0.755E-01 0.133E+00
DAV: 9 -0.776341407170E+03 -0.20309E-01 -0.56790E-01 3492 0.874E-01 0.974E-01
DAV: 10 -0.776331069456E+03 0.10338E-01 -0.24655E-02 3276 0.404E-01 0.674E-01
DAV: 11 -0.776316305986E+03 0.14763E-01 -0.26332E-02 3132 0.409E-01 0.611E-01
DAV: 12 -0.776313807757E+03 0.24982E-02 -0.54625E-03 3024 0.143E-01 0.482E-01
DAV: 13 -0.776313755987E+03 0.51769E-04 -0.60757E-04 3312 0.855E-02 0.536E-01
DAV: 14 -0.776312268371E+03 0.14876E-02 -0.16686E-03 3636 0.173E-01 0.585E-01
DAV: 15 -0.776311871732E+03 0.39664E-03 -0.10720E-03 3096 0.683E-02 0.574E-01
DAV: 16 -0.776311564880E+03 0.30685E-03 -0.60454E-05 3024 0.166E-02 0.551E-01
DAV: 17 -0.776308999711E+03 0.25652E-02 -0.41702E-03 3060 0.137E-01 0.279E-01
DAV: 18 -0.776308322290E+03 0.67742E-03 -0.30679E-03 3672 0.163E-01 0.193E-01
DAV: 19 -0.776308011082E+03 0.31121E-03 -0.21287E-03 3384 0.124E-01 0.126E-01
DAV: 20 -0.776308135268E+03 -0.12419E-03 -0.19055E-03 3096 0.895E-02 0.129E-01
DAV: 21 -0.776308070835E+03 0.64433E-04 -0.87323E-04 3168 0.570E-02 0.127E-01
DAV: 22 -0.776309130051E+03 -0.10592E-02 -0.11173E-02 3492 0.183E-01 0.259E-01
DAV: 23 -0.776308697621E+03 0.43243E-03 -0.13470E-03 3168 0.122E-01 0.177E-01
DAV: 24 -0.776308104813E+03 0.59281E-03 -0.13272E-03 3564 0.112E-01 0.145E-01
DAV: 25 -0.776307716118E+03 0.38870E-03 -0.90408E-04 3492 0.724E-02 0.103E-01
DAV: 26 -0.776307565126E+03 0.15099E-03 -0.50953E-04 3492 0.448E-02 0.715E-02
DAV: 27 -0.776307545685E+03 0.19441E-04 -0.27879E-04 2880 0.381E-02 0.803E-02
DAV: 28 -0.776307510043E+03 0.35642E-04 -0.29925E-04 3060 0.393E-02 0.396E-02
DAV: 29 -0.776307516317E+03 -0.62742E-05 -0.14942E-04 3060 0.209E-02 0.385E-02
DAV: 30 -0.776307482207E+03 0.34110E-04 -0.13138E-04 2628 0.294E-02 0.235E-02
DAV: 31 -0.776307486145E+03 -0.39373E-05 -0.97605E-05 3024 0.187E-02
2143 T= 534. E= -.76879052E+03 F= -.77630749E+03 E0= -.77633522E+03 EK= 0.75170E+01 SP= 0.00E+00 SK= 0.00E+00
2144 T= 587. E= -.76831974E+03 F= -.77658714E+03 E0= -.77658714E+03 EK= 0.82674E+01 SP= 0.00E+00 SK= 0.00E+00
2145 T= 571. E= -.76809103E+03 F= -.77612998E+03 E0= -.77612998E+03 EK= 0.80389E+01 SP= 0.00E+00 SK= 0.00E+00
2146 T= 606. E= -.76801716E+03 F= -.77655625E+03 E0= -.77655625E+03 EK= 0.85391E+01 SP= 0.00E+00 SK= 0.00E+00
2147 T= 586. E= -.76765874E+03 F= -.77590923E+03 E0= -.77590923E+03 EK= 0.82505E+01 SP= 0.00E+00 SK= 0.00E+00
2148 T= 575. E= -.76801118E+03 F= -.77611483E+03 E0= -.77611483E+03 EK= 0.81037E+01 SP= 0.00E+00 SK= 0.00E+00
2149 T= 553. E= -.76782685E+03 F= -.77561254E+03 E0= -.77561254E+03 EK= 0.77857E+01 SP= 0.00E+00 SK= 0.00E+00
2150 T= 577. E= -.76783547E+03 F= -.77596572E+03 E0= -.77596572E+03 EK= 0.81302E+01 SP= 0.00E+00 SK= 0.00E+00
2151 T= 564. E= -.76758566E+03 F= -.77553227E+03 E0= -.77553227E+03 EK= 0.79466E+01 SP= 0.00E+00 SK= 0.00E+00
2152 T= 565. E= -.76796043E+03 F= -.77592580E+03 E0= -.77592580E+03 EK= 0.79654E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748951118335E+03 0.27356E+02 -0.80071E+03 2592 0.186E+02
DAV: 2 -0.781351981865E+03 -0.32401E+02 -0.32385E+02 3168 0.327E+01
DAV: 3 -0.781692348846E+03 -0.34037E+00 -0.34031E+00 3168 0.350E+00
DAV: 4 -0.781701037677E+03 -0.86888E-02 -0.86877E-02 3168 0.518E-01 0.164E+01
DAV: 5 -0.776647652882E+03 0.50534E+01 -0.66963E+00 3132 0.736E+00 0.855E+00
DAV: 6 -0.775707803702E+03 0.93985E+00 -0.67772E+00 3132 0.627E+00 0.280E+00
DAV: 7 -0.775758678822E+03 -0.50875E-01 -0.14514E+00 3168 0.244E+00 0.250E+00
DAV: 8 -0.775747039577E+03 0.11639E-01 -0.15915E-01 2988 0.861E-01 0.152E+00
DAV: 9 -0.775737790884E+03 0.92487E-02 -0.77299E-02 2880 0.706E-01 0.913E-01
DAV: 10 -0.775736511446E+03 0.12794E-02 -0.67928E-02 3276 0.421E-01 0.528E-01
DAV: 11 -0.775733318966E+03 0.31925E-02 -0.52123E-02 3168 0.346E-01 0.471E-01
DAV: 12 -0.775731701275E+03 0.16177E-02 -0.26283E-02 3132 0.227E-01 0.207E-01
DAV: 13 -0.775731252826E+03 0.44845E-03 -0.21027E-03 3168 0.100E-01 0.113E-01
DAV: 14 -0.775730865574E+03 0.38725E-03 -0.13222E-03 3528 0.971E-02 0.528E-02
DAV: 15 -0.775730708580E+03 0.15699E-03 -0.74713E-04 3240 0.827E-02 0.291E-02
DAV: 16 -0.775730671371E+03 0.37209E-04 -0.28478E-04 3492 0.499E-02 0.210E-02
DAV: 17 -0.775730669661E+03 0.17102E-05 -0.49608E-05 2916 0.148E-02
2153 T= 540. E= -.76811682E+03 F= -.77573067E+03 E0= -.77574693E+03 EK= 0.76138E+01 SP= 0.00E+00 SK= 0.00E+00
2154 T= 571. E= -.76786595E+03 F= -.77590971E+03 E0= -.77590971E+03 EK= 0.80438E+01 SP= 0.00E+00 SK= 0.00E+00
2155 T= 572. E= -.76753328E+03 F= -.77559140E+03 E0= -.77559140E+03 EK= 0.80581E+01 SP= 0.00E+00 SK= 0.00E+00
2156 T= 617. E= -.76739505E+03 F= -.77608179E+03 E0= -.77608179E+03 EK= 0.86867E+01 SP= 0.00E+00 SK= 0.00E+00
2157 T= 613. E= -.76707437E+03 F= -.77570750E+03 E0= -.77570750E+03 EK= 0.86331E+01 SP= 0.00E+00 SK= 0.00E+00
2158 T= 618. E= -.76726561E+03 F= -.77597245E+03 E0= -.77597245E+03 EK= 0.87068E+01 SP= 0.00E+00 SK= 0.00E+00
2159 T= 566. E= -.76719546E+03 F= -.77517406E+03 E0= -.77517406E+03 EK= 0.79786E+01 SP= 0.00E+00 SK= 0.00E+00
2160 T= 580. E= -.76734915E+03 F= -.77552623E+03 E0= -.77552623E+03 EK= 0.81771E+01 SP= 0.00E+00 SK= 0.00E+00
2161 T= 604. E= -.76710280E+03 F= -.77561074E+03 E0= -.77561074E+03 EK= 0.85079E+01 SP= 0.00E+00 SK= 0.00E+00
2162 T= 600. E= -.76610709E+03 F= -.77455889E+03 E0= -.77455889E+03 EK= 0.84518E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749982760063E+03 0.25748E+02 -0.73550E+03 2592 0.178E+02
DAV: 2 -0.779978807808E+03 -0.29996E+02 -0.29980E+02 3168 0.313E+01
DAV: 3 -0.780303107021E+03 -0.32430E+00 -0.32424E+00 3096 0.339E+00
DAV: 4 -0.780311387560E+03 -0.82805E-02 -0.82795E-02 3168 0.502E-01 0.161E+01
DAV: 5 -0.775456103245E+03 0.48553E+01 -0.62394E+00 3024 0.671E+00 0.846E+00
DAV: 6 -0.774433610642E+03 0.10225E+01 -0.61608E+00 3168 0.591E+00 0.267E+00
DAV: 7 -0.774496359719E+03 -0.62749E-01 -0.15435E+00 3096 0.278E+00 0.201E+00
DAV: 8 -0.774484006640E+03 0.12353E-01 -0.13318E-01 3168 0.830E-01 0.123E+00
DAV: 9 -0.774479258570E+03 0.47481E-02 -0.97757E-02 3060 0.763E-01 0.728E-01
DAV: 10 -0.774475883664E+03 0.33749E-02 -0.23071E-02 3204 0.375E-01 0.368E-01
DAV: 11 -0.774473877096E+03 0.20066E-02 -0.15949E-02 3060 0.337E-01 0.151E-01
DAV: 12 -0.774473908532E+03 -0.31436E-04 -0.41532E-03 3168 0.148E-01 0.958E-02
DAV: 13 -0.774473735928E+03 0.17260E-03 -0.61552E-04 3204 0.728E-02 0.574E-02
DAV: 14 -0.774473581629E+03 0.15430E-03 -0.32989E-04 3312 0.712E-02 0.306E-02
DAV: 15 -0.774473495625E+03 0.86004E-04 -0.22666E-04 3492 0.731E-02 0.161E-02
DAV: 16 -0.774473491884E+03 0.37416E-05 -0.17276E-04 3168 0.391E-02 0.148E-02
DAV: 17 -0.774473490224E+03 0.16599E-05 -0.23429E-05 2232 0.107E-02
2163 T= 628. E= -.76562809E+03 F= -.77447349E+03 E0= -.77450380E+03 EK= 0.88454E+01 SP= 0.00E+00 SK= 0.00E+00
2164 T= 686. E= -.76425240E+03 F= -.77391901E+03 E0= -.77391901E+03 EK= 0.96666E+01 SP= 0.00E+00 SK= 0.00E+00
2165 T= 630. E= -.76476659E+03 F= -.77364780E+03 E0= -.77364780E+03 EK= 0.88812E+01 SP= 0.00E+00 SK= 0.00E+00
2166 T= 623. E= -.76553874E+03 F= -.77431983E+03 E0= -.77431983E+03 EK= 0.87811E+01 SP= 0.00E+00 SK= 0.00E+00
2167 T= 585. E= -.76511998E+03 F= -.77336816E+03 E0= -.77336816E+03 EK= 0.82482E+01 SP= 0.00E+00 SK= 0.00E+00
2168 T= 657. E= -.76500445E+03 F= -.77426030E+03 E0= -.77426030E+03 EK= 0.92559E+01 SP= 0.00E+00 SK= 0.00E+00
2169 T= 662. E= -.76538978E+03 F= -.77471030E+03 E0= -.77471030E+03 EK= 0.93205E+01 SP= 0.00E+00 SK= 0.00E+00
2170 T= 544. E= -.76660681E+03 F= -.77426873E+03 E0= -.77426873E+03 EK= 0.76619E+01 SP= 0.00E+00 SK= 0.00E+00
2171 T= 594. E= -.76795048E+03 F= -.77631927E+03 E0= -.77631927E+03 EK= 0.83688E+01 SP= 0.00E+00 SK= 0.00E+00
2172 T= 551. E= -.76784018E+03 F= -.77560659E+03 E0= -.77560659E+03 EK= 0.77664E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754969469115E+03 0.19504E+02 -0.69747E+03 2592 0.173E+02
DAV: 2 -0.782287227149E+03 -0.27318E+02 -0.27302E+02 3168 0.300E+01
DAV: 3 -0.782589268976E+03 -0.30204E+00 -0.30199E+00 3132 0.332E+00
DAV: 4 -0.782597478330E+03 -0.82094E-02 -0.82082E-02 3168 0.489E-01 0.158E+01
DAV: 5 -0.777853600343E+03 0.47439E+01 -0.70290E+00 3096 0.678E+00 0.808E+00
DAV: 6 -0.776836944915E+03 0.10167E+01 -0.50142E+00 3168 0.537E+00 0.290E+00
DAV: 7 -0.776874808430E+03 -0.37864E-01 -0.10952E+00 3168 0.232E+00 0.212E+00
DAV: 8 -0.776868893793E+03 0.59146E-02 -0.22869E-01 3168 0.751E-01 0.136E+00
DAV: 9 -0.776861893811E+03 0.70000E-02 -0.15414E-01 3204 0.563E-01 0.824E-01
DAV: 10 -0.776853299914E+03 0.85939E-02 -0.78084E-02 3204 0.465E-01 0.296E-01
DAV: 11 -0.776851527974E+03 0.17719E-02 -0.11893E-02 3420 0.309E-01 0.140E-01
DAV: 12 -0.776851311397E+03 0.21658E-03 -0.37987E-03 3168 0.148E-01 0.102E-01
DAV: 13 -0.776851048967E+03 0.26243E-03 -0.41945E-04 3168 0.606E-02 0.618E-02
DAV: 14 -0.776850672692E+03 0.37627E-03 -0.52779E-04 3384 0.122E-01 0.288E-02
DAV: 15 -0.776850629635E+03 0.43058E-04 -0.41752E-04 3348 0.634E-02 0.255E-02
DAV: 16 -0.776850630585E+03 -0.95020E-06 -0.16066E-04 3168 0.311E-02 0.172E-02
DAV: 17 -0.776850622963E+03 0.76217E-05 -0.14248E-05 2160 0.136E-02
2173 T= 557. E= -.76899699E+03 F= -.77685062E+03 E0= -.77686874E+03 EK= 0.78536E+01 SP= 0.00E+00 SK= 0.00E+00
2174 T= 537. E= -.76892801E+03 F= -.77649256E+03 E0= -.77649256E+03 EK= 0.75645E+01 SP= 0.00E+00 SK= 0.00E+00
2175 T= 534. E= -.76818808E+03 F= -.77571553E+03 E0= -.77571553E+03 EK= 0.75275E+01 SP= 0.00E+00 SK= 0.00E+00
2176 T= 554. E= -.76815497E+03 F= -.77595612E+03 E0= -.77595612E+03 EK= 0.78011E+01 SP= 0.00E+00 SK= 0.00E+00
2177 T= 504. E= -.76812191E+03 F= -.77521796E+03 E0= -.77521796E+03 EK= 0.70961E+01 SP= 0.00E+00 SK= 0.00E+00
2178 T= 521. E= -.76826762E+03 F= -.77561172E+03 E0= -.77561172E+03 EK= 0.73441E+01 SP= 0.00E+00 SK= 0.00E+00
2179 T= 525. E= -.76819660E+03 F= -.77559682E+03 E0= -.77559682E+03 EK= 0.74002E+01 SP= 0.00E+00 SK= 0.00E+00
2180 T= 559. E= -.76817680E+03 F= -.77605974E+03 E0= -.77605974E+03 EK= 0.78829E+01 SP= 0.00E+00 SK= 0.00E+00
2181 T= 600. E= -.76762463E+03 F= -.77608500E+03 E0= -.77608500E+03 EK= 0.84604E+01 SP= 0.00E+00 SK= 0.00E+00
2182 T= 617. E= -.76754198E+03 F= -.77622932E+03 E0= -.77622932E+03 EK= 0.86873E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754273880510E+03 0.22577E+02 -0.67085E+03 2592 0.169E+02
DAV: 2 -0.780374524849E+03 -0.26101E+02 -0.26087E+02 3168 0.293E+01
DAV: 3 -0.780664442995E+03 -0.28992E+00 -0.28987E+00 3168 0.322E+00
DAV: 4 -0.780672316689E+03 -0.78737E-02 -0.78729E-02 3168 0.483E-01 0.146E+01
DAV: 5 -0.776786723300E+03 0.38856E+01 -0.47861E+00 3168 0.580E+00 0.760E+00
DAV: 6 -0.775924216558E+03 0.86251E+00 -0.48337E+00 3168 0.515E+00 0.224E+00
DAV: 7 -0.775968677874E+03 -0.44461E-01 -0.91287E-01 3168 0.236E+00 0.170E+00
DAV: 8 -0.775964973016E+03 0.37049E-02 -0.87444E-02 3168 0.719E-01 0.827E-01
DAV: 9 -0.775959029333E+03 0.59437E-02 -0.23358E-02 3168 0.393E-01 0.335E-01
DAV: 10 -0.775957245167E+03 0.17842E-02 -0.68052E-03 3348 0.326E-01 0.148E-01
DAV: 11 -0.775957300257E+03 -0.55090E-04 -0.57550E-03 3168 0.182E-01 0.117E-01
DAV: 12 -0.775957120873E+03 0.17938E-03 -0.50607E-04 3168 0.533E-02 0.752E-02
DAV: 13 -0.775956883799E+03 0.23707E-03 -0.40469E-04 3168 0.839E-02 0.258E-02
DAV: 14 -0.775956814516E+03 0.69283E-04 -0.26176E-04 3420 0.723E-02 0.351E-02
DAV: 15 -0.775956813264E+03 0.12519E-05 -0.22559E-04 3168 0.370E-02 0.134E-02
DAV: 16 -0.775956812849E+03 0.41492E-06 -0.17357E-05 2088 0.908E-03
2183 T= 542. E= -.76831769E+03 F= -.77595681E+03 E0= -.77596078E+03 EK= 0.76391E+01 SP= 0.00E+00 SK= 0.00E+00
2184 T= 500. E= -.76887518E+03 F= -.77592542E+03 E0= -.77592542E+03 EK= 0.70502E+01 SP= 0.00E+00 SK= 0.00E+00
2185 T= 488. E= -.76882914E+03 F= -.77570446E+03 E0= -.77570446E+03 EK= 0.68753E+01 SP= 0.00E+00 SK= 0.00E+00
2186 T= 504. E= -.76939081E+03 F= -.77649004E+03 E0= -.77649004E+03 EK= 0.70992E+01 SP= 0.00E+00 SK= 0.00E+00
2187 T= 481. E= -.76931721E+03 F= -.77608847E+03 E0= -.77608847E+03 EK= 0.67713E+01 SP= 0.00E+00 SK= 0.00E+00
2188 T= 550. E= -.76895816E+03 F= -.77671138E+03 E0= -.77671138E+03 EK= 0.77532E+01 SP= 0.00E+00 SK= 0.00E+00
2189 T= 594. E= -.76846697E+03 F= -.77683544E+03 E0= -.77683544E+03 EK= 0.83685E+01 SP= 0.00E+00 SK= 0.00E+00
2190 T= 609. E= -.76867402E+03 F= -.77725031E+03 E0= -.77725031E+03 EK= 0.85763E+01 SP= 0.00E+00 SK= 0.00E+00
2191 T= 572. E= -.76900356E+03 F= -.77705960E+03 E0= -.77705960E+03 EK= 0.80560E+01 SP= 0.00E+00 SK= 0.00E+00
2192 T= 571. E= -.76925486E+03 F= -.77729471E+03 E0= -.77729471E+03 EK= 0.80399E+01 SP= 0.00E+00 SK= 0.00E+00
2193 T= 550. E= -.76927077E+03 F= -.77701601E+03 E0= -.77701601E+03 EK= 0.77452E+01 SP= 0.00E+00 SK= 0.00E+00
2194 T= 561. E= -.76910923E+03 F= -.77701988E+03 E0= -.77701988E+03 EK= 0.79107E+01 SP= 0.00E+00 SK= 0.00E+00
2195 T= 576. E= -.76893665E+03 F= -.77704847E+03 E0= -.77704847E+03 EK= 0.81118E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.734342660237E+03 0.41614E+02 -0.10522E+04 2592 0.212E+02
DAV: 2 -0.783263985556E+03 -0.48921E+02 -0.48884E+02 3096 0.400E+01
DAV: 3 -0.783836282068E+03 -0.57230E+00 -0.57216E+00 3168 0.461E+00
DAV: 4 -0.783850739683E+03 -0.14458E-01 -0.14455E-01 3132 0.662E-01 0.166E+01
DAV: 5 -0.778616238011E+03 0.52345E+01 -0.65438E+00 3132 0.674E+00 0.874E+00
DAV: 6 -0.777445429976E+03 0.11708E+01 -0.70036E+00 3168 0.650E+00 0.291E+00
DAV: 7 -0.777506283503E+03 -0.60854E-01 -0.19678E+00 3168 0.296E+00 0.242E+00
DAV: 8 -0.777483380369E+03 0.22903E-01 -0.19110E-01 3132 0.981E-01 0.155E+00
DAV: 9 -0.777479694970E+03 0.36854E-02 -0.21521E-01 2988 0.888E-01 0.110E+00
DAV: 10 -0.777466129746E+03 0.13565E-01 -0.69452E-02 3384 0.492E-01 0.467E-01
DAV: 11 -0.777463008243E+03 0.31215E-02 -0.21389E-02 3312 0.419E-01 0.309E-01
DAV: 12 -0.777461872027E+03 0.11362E-02 -0.21788E-02 3780 0.306E-01 0.207E-01
DAV: 13 -0.777461461232E+03 0.41079E-03 -0.54184E-03 3276 0.147E-01 0.128E-01
DAV: 14 -0.777461115912E+03 0.34532E-03 -0.85297E-04 3312 0.754E-02 0.796E-02
DAV: 15 -0.777460722048E+03 0.39386E-03 -0.93029E-04 3240 0.113E-01 0.401E-02
DAV: 16 -0.777460620271E+03 0.10178E-03 -0.44529E-04 3456 0.835E-02 0.277E-02
DAV: 17 -0.777460629065E+03 -0.87938E-05 -0.32558E-04 3168 0.460E-02 0.219E-02
DAV: 18 -0.777460623824E+03 0.52408E-05 -0.32137E-05 2340 0.118E-02
2196 T= 568. E= -.76945463E+03 F= -.77746062E+03 E0= -.77749102E+03 EK= 0.80060E+01 SP= 0.00E+00 SK= 0.00E+00
2197 T= 553. E= -.76909899E+03 F= -.77689651E+03 E0= -.77689651E+03 EK= 0.77975E+01 SP= 0.00E+00 SK= 0.00E+00
2198 T= 571. E= -.76881169E+03 F= -.77685383E+03 E0= -.77685383E+03 EK= 0.80421E+01 SP= 0.00E+00 SK= 0.00E+00
2199 T= 554. E= -.76887662E+03 F= -.77668548E+03 E0= -.77668548E+03 EK= 0.78089E+01 SP= 0.00E+00 SK= 0.00E+00
2200 T= 570. E= -.76907215E+03 F= -.77710266E+03 E0= -.77710266E+03 EK= 0.80305E+01 SP= 0.00E+00 SK= 0.00E+00
2201 T= 567. E= -.76883012E+03 F= -.77681946E+03 E0= -.77681946E+03 EK= 0.79893E+01 SP= 0.00E+00 SK= 0.00E+00
2202 T= 590. E= -.76872688E+03 F= -.77703519E+03 E0= -.77703519E+03 EK= 0.83083E+01 SP= 0.00E+00 SK= 0.00E+00
2203 T= 549. E= -.76902390E+03 F= -.77676455E+03 E0= -.77676455E+03 EK= 0.77406E+01 SP= 0.00E+00 SK= 0.00E+00
2204 T= 517. E= -.76960526E+03 F= -.77688773E+03 E0= -.77688773E+03 EK= 0.72825E+01 SP= 0.00E+00 SK= 0.00E+00
2205 T= 496. E= -.76964337E+03 F= -.77663235E+03 E0= -.77663235E+03 EK= 0.69890E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751741863505E+03 0.25719E+02 -0.77776E+03 2592 0.183E+02
DAV: 2 -0.782001180318E+03 -0.30259E+02 -0.30245E+02 3132 0.315E+01
DAV: 3 -0.782317920466E+03 -0.31674E+00 -0.31669E+00 3168 0.340E+00
DAV: 4 -0.782326222454E+03 -0.83020E-02 -0.83011E-02 3168 0.498E-01 0.148E+01
DAV: 5 -0.777866675365E+03 0.44595E+01 -0.72820E+00 3096 0.647E+00 0.772E+00
DAV: 6 -0.776796857889E+03 0.10698E+01 -0.58525E+00 3168 0.592E+00 0.241E+00
DAV: 7 -0.776864322978E+03 -0.67465E-01 -0.12073E+00 3168 0.246E+00 0.211E+00
DAV: 8 -0.776848911542E+03 0.15411E-01 -0.13239E-01 3168 0.746E-01 0.142E+00
DAV: 9 -0.776845080629E+03 0.38309E-02 -0.11592E-01 3600 0.642E-01 0.977E-01
DAV: 10 -0.776830338420E+03 0.14742E-01 -0.81934E-02 3852 0.605E-01 0.477E-01
DAV: 11 -0.776827403766E+03 0.29347E-02 -0.20441E-02 3348 0.332E-01 0.196E-01
DAV: 12 -0.776826668715E+03 0.73505E-03 -0.58688E-03 3168 0.227E-01 0.137E-01
DAV: 13 -0.776826410743E+03 0.25797E-03 -0.20454E-03 3168 0.127E-01 0.877E-02
DAV: 14 -0.776826095907E+03 0.31484E-03 -0.42649E-04 3240 0.893E-02 0.455E-02
DAV: 15 -0.776825867050E+03 0.22886E-03 -0.44326E-04 3564 0.107E-01 0.247E-02
DAV: 16 -0.776825854624E+03 0.12426E-04 -0.33657E-04 3168 0.543E-02 0.196E-02
DAV: 17 -0.776825852343E+03 0.22807E-05 -0.90043E-05 3168 0.259E-02
2206 T= 516. E= -.76955635E+03 F= -.77682585E+03 E0= -.77685702E+03 EK= 0.72695E+01 SP= 0.00E+00 SK= 0.00E+00
2207 T= 531. E= -.76921915E+03 F= -.77669994E+03 E0= -.77669994E+03 EK= 0.74808E+01 SP= 0.00E+00 SK= 0.00E+00
2208 T= 545. E= -.76904780E+03 F= -.77672972E+03 E0= -.77672972E+03 EK= 0.76819E+01 SP= 0.00E+00 SK= 0.00E+00
2209 T= 571. E= -.76858824E+03 F= -.77663404E+03 E0= -.77663404E+03 EK= 0.80458E+01 SP= 0.00E+00 SK= 0.00E+00
2210 T= 597. E= -.76809140E+03 F= -.77650532E+03 E0= -.77650532E+03 EK= 0.84139E+01 SP= 0.00E+00 SK= 0.00E+00
2211 T= 644. E= -.76751397E+03 F= -.77658546E+03 E0= -.77658546E+03 EK= 0.90715E+01 SP= 0.00E+00 SK= 0.00E+00
2212 T= 669. E= -.76709576E+03 F= -.77652171E+03 E0= -.77652171E+03 EK= 0.94259E+01 SP= 0.00E+00 SK= 0.00E+00
2213 T= 633. E= -.76680635E+03 F= -.77572497E+03 E0= -.77572497E+03 EK= 0.89186E+01 SP= 0.00E+00 SK= 0.00E+00
2214 T= 626. E= -.76732922E+03 F= -.77614402E+03 E0= -.77614402E+03 EK= 0.88148E+01 SP= 0.00E+00 SK= 0.00E+00
2215 T= 595. E= -.76733899E+03 F= -.77572492E+03 E0= -.77572492E+03 EK= 0.83859E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752103081818E+03 0.24723E+02 -0.73884E+03 2592 0.179E+02
DAV: 2 -0.781567191218E+03 -0.29464E+02 -0.29438E+02 3168 0.309E+01
DAV: 3 -0.781907958993E+03 -0.34077E+00 -0.34069E+00 3132 0.358E+00
DAV: 4 -0.781917022181E+03 -0.90632E-02 -0.90619E-02 3168 0.511E-01 0.148E+01
DAV: 5 -0.777433675613E+03 0.44833E+01 -0.63634E+00 3276 0.634E+00 0.792E+00
DAV: 6 -0.776326307144E+03 0.11074E+01 -0.60460E+00 3168 0.602E+00 0.233E+00
DAV: 7 -0.776393463791E+03 -0.67157E-01 -0.11499E+00 3168 0.239E+00 0.197E+00
DAV: 8 -0.776383996740E+03 0.94671E-02 -0.84268E-02 3168 0.625E-01 0.119E+00
DAV: 9 -0.776375757788E+03 0.82390E-02 -0.25054E-02 3168 0.458E-01 0.539E-01
DAV: 10 -0.776371780475E+03 0.39773E-02 -0.10903E-02 3168 0.432E-01 0.210E-01
DAV: 11 -0.776371543559E+03 0.23692E-03 -0.11926E-02 3168 0.296E-01 0.143E-01
DAV: 12 -0.776371277656E+03 0.26590E-03 -0.17446E-03 3168 0.111E-01 0.832E-02
DAV: 13 -0.776371083846E+03 0.19381E-03 -0.26532E-04 3204 0.658E-02 0.449E-02
DAV: 14 -0.776370856075E+03 0.22777E-03 -0.38553E-04 3456 0.130E-01 0.288E-02
DAV: 15 -0.776370875742E+03 -0.19667E-04 -0.39487E-04 3168 0.433E-02 0.205E-02
DAV: 16 -0.776370873144E+03 0.25989E-05 -0.40644E-05 3168 0.160E-02
2216 T= 627. E= -.76754210E+03 F= -.77637087E+03 E0= -.77637491E+03 EK= 0.88288E+01 SP= 0.00E+00 SK= 0.00E+00
2217 T= 579. E= -.76712314E+03 F= -.77528311E+03 E0= -.77528311E+03 EK= 0.81600E+01 SP= 0.00E+00 SK= 0.00E+00
2218 T= 593. E= -.76734149E+03 F= -.77569646E+03 E0= -.77569646E+03 EK= 0.83550E+01 SP= 0.00E+00 SK= 0.00E+00
2219 T= 618. E= -.76750858E+03 F= -.77621929E+03 E0= -.77621929E+03 EK= 0.87107E+01 SP= 0.00E+00 SK= 0.00E+00
2220 T= 592. E= -.76737887E+03 F= -.77572153E+03 E0= -.77572153E+03 EK= 0.83427E+01 SP= 0.00E+00 SK= 0.00E+00
2221 T= 585. E= -.76776172E+03 F= -.77600887E+03 E0= -.77600887E+03 EK= 0.82471E+01 SP= 0.00E+00 SK= 0.00E+00
2222 T= 550. E= -.76798279E+03 F= -.77573552E+03 E0= -.77573552E+03 EK= 0.77527E+01 SP= 0.00E+00 SK= 0.00E+00
2223 T= 539. E= -.76789961E+03 F= -.77550030E+03 E0= -.77550030E+03 EK= 0.76007E+01 SP= 0.00E+00 SK= 0.00E+00
2224 T= 576. E= -.76796089E+03 F= -.77607233E+03 E0= -.77607233E+03 EK= 0.81114E+01 SP= 0.00E+00 SK= 0.00E+00
2225 T= 543. E= -.76772554E+03 F= -.77537423E+03 E0= -.77537423E+03 EK= 0.76487E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751769231472E+03 0.24602E+02 -0.75273E+03 2592 0.180E+02
DAV: 2 -0.781810157854E+03 -0.30041E+02 -0.30024E+02 3168 0.315E+01
DAV: 3 -0.782136459868E+03 -0.32630E+00 -0.32624E+00 3168 0.343E+00
DAV: 4 -0.782144922035E+03 -0.84622E-02 -0.84610E-02 3168 0.506E-01 0.152E+01
DAV: 5 -0.777662530123E+03 0.44824E+01 -0.58545E+00 3168 0.629E+00 0.797E+00
DAV: 6 -0.776715480930E+03 0.94705E+00 -0.59951E+00 3168 0.566E+00 0.233E+00
DAV: 7 -0.776773607135E+03 -0.58126E-01 -0.10621E+00 3168 0.244E+00 0.199E+00
DAV: 8 -0.776774989134E+03 -0.13820E-02 -0.11446E-01 3168 0.695E-01 0.118E+00
DAV: 9 -0.776773687325E+03 0.13018E-02 -0.65383E-02 3348 0.551E-01 0.795E-01
DAV: 10 -0.776768279718E+03 0.54076E-02 -0.56884E-02 3672 0.445E-01 0.438E-01
DAV: 11 -0.776763849692E+03 0.44300E-02 -0.14896E-02 3204 0.353E-01 0.290E-01
DAV: 12 -0.776763127233E+03 0.72246E-03 -0.40913E-03 3060 0.135E-01 0.276E-01
DAV: 13 -0.776762998716E+03 0.12852E-03 -0.13056E-04 3168 0.221E-02 0.274E-01
DAV: 14 -0.776762941245E+03 0.57471E-04 -0.29475E-06 1908 0.384E-03 0.274E-01
DAV: 15 -0.776761035392E+03 0.19059E-02 -0.58494E-03 3168 0.177E-01 0.499E-01
DAV: 16 -0.776766472970E+03 -0.54376E-02 -0.60423E-03 3708 0.377E-01 0.247E-01
DAV: 17 -0.776768992302E+03 -0.25193E-02 -0.51566E-03 3456 0.260E-01 0.233E-01
DAV: 18 -0.776772408787E+03 -0.34165E-02 -0.22179E-03 3240 0.291E-01 0.325E-01
DAV: 19 -0.776777025768E+03 -0.46170E-02 -0.39734E-03 3456 0.294E-01 0.438E-01
DAV: 20 -0.776768836834E+03 0.81889E-02 -0.93135E-03 3564 0.565E-01 0.231E-01
DAV: 21 -0.776763670821E+03 0.51660E-02 -0.86922E-03 3636 0.413E-01 0.317E-01
DAV: 22 -0.776761234076E+03 0.24367E-02 -0.53353E-03 3168 0.207E-01 0.327E-01
DAV: 23 -0.776759104220E+03 0.21299E-02 -0.13104E-03 3420 0.130E-01 0.336E-01
DAV: 24 -0.776757612657E+03 0.14916E-02 -0.17542E-03 3168 0.112E-01 0.273E-01
DAV: 25 -0.776757610063E+03 0.25944E-05 -0.31762E-04 3024 0.370E-02 0.274E-01
DAV: 26 -0.776756640191E+03 0.96987E-03 -0.29013E-04 3456 0.581E-02 0.258E-01
DAV: 27 -0.776756603785E+03 0.36406E-04 -0.68798E-05 3024 0.141E-02 0.252E-01
DAV: 28 -0.776757191898E+03 -0.58811E-03 -0.21792E-04 3600 0.432E-02 0.275E-01
DAV: 29 -0.776756072274E+03 0.11196E-02 -0.16114E-03 3348 0.911E-02 0.262E-01
DAV: 30 -0.776755552255E+03 0.52002E-03 -0.11826E-03 3168 0.857E-02 0.311E-01
DAV: 31 -0.776754555229E+03 0.99703E-03 -0.11403E-03 3816 0.107E-01 0.321E-01
DAV: 32 -0.776753238326E+03 0.13169E-02 -0.19812E-03 3744 0.124E-01 0.241E-01
DAV: 33 -0.776753332965E+03 -0.94639E-04 -0.11579E-03 3168 0.665E-02 0.231E-01
DAV: 34 -0.776753008797E+03 0.32417E-03 -0.63070E-03 4320 0.168E-01 0.181E-01
DAV: 35 -0.776752807292E+03 0.20150E-03 -0.98710E-04 3204 0.640E-02 0.137E-01
DAV: 36 -0.776752855607E+03 -0.48316E-04 -0.30112E-04 3204 0.308E-02 0.133E-01
DAV: 37 -0.776752675581E+03 0.18003E-03 -0.15858E-03 4176 0.856E-02 0.802E-02
DAV: 38 -0.776752641178E+03 0.34403E-04 -0.48122E-04 3168 0.411E-02 0.522E-02
DAV: 39 -0.776752633579E+03 0.75996E-05 -0.15505E-04 3024 0.236E-02 0.482E-02
DAV: 40 -0.776752631056E+03 0.25225E-05 -0.68460E-05 2808 0.186E-02
2226 T= 591. E= -.76842323E+03 F= -.77675263E+03 E0= -.77678060E+03 EK= 0.83294E+01 SP= 0.00E+00 SK= 0.00E+00
2227 T= 577. E= -.76846872E+03 F= -.77659987E+03 E0= -.77659987E+03 EK= 0.81311E+01 SP= 0.00E+00 SK= 0.00E+00
2228 T= 581. E= -.76824308E+03 F= -.77642416E+03 E0= -.77642416E+03 EK= 0.81811E+01 SP= 0.00E+00 SK= 0.00E+00
2229 T= 609. E= -.76808286E+03 F= -.77665802E+03 E0= -.77665802E+03 EK= 0.85752E+01 SP= 0.00E+00 SK= 0.00E+00
2230 T= 576. E= -.76823477E+03 F= -.77635299E+03 E0= -.77635299E+03 EK= 0.81182E+01 SP= 0.00E+00 SK= 0.00E+00
2231 T= 576. E= -.76785158E+03 F= -.77596422E+03 E0= -.77596422E+03 EK= 0.81126E+01 SP= 0.00E+00 SK= 0.00E+00
2232 T= 613. E= -.76774246E+03 F= -.77638124E+03 E0= -.77638124E+03 EK= 0.86388E+01 SP= 0.00E+00 SK= 0.00E+00
2233 T= 596. E= -.76693648E+03 F= -.77533989E+03 E0= -.77533989E+03 EK= 0.84034E+01 SP= 0.00E+00 SK= 0.00E+00
2234 T= 676. E= -.76667575E+03 F= -.77620156E+03 E0= -.77620156E+03 EK= 0.95258E+01 SP= 0.00E+00 SK= 0.00E+00
2235 T= 589. E= -.76712730E+03 F= -.77543169E+03 E0= -.77543169E+03 EK= 0.83044E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749244713920E+03 0.27508E+02 -0.73075E+03 2592 0.177E+02
DAV: 2 -0.779102530946E+03 -0.29858E+02 -0.29841E+02 3024 0.313E+01
DAV: 3 -0.779437622218E+03 -0.33509E+00 -0.33503E+00 3168 0.348E+00
DAV: 4 -0.779446311309E+03 -0.86891E-02 -0.86881E-02 3168 0.511E-01 0.153E+01
DAV: 5 -0.775332774563E+03 0.41135E+01 -0.51302E+00 3168 0.616E+00 0.804E+00
DAV: 6 -0.774501487237E+03 0.83129E+00 -0.59423E+00 3168 0.569E+00 0.235E+00
DAV: 7 -0.774545889250E+03 -0.44402E-01 -0.98086E-01 3132 0.239E+00 0.200E+00
DAV: 8 -0.774552255808E+03 -0.63666E-02 -0.10388E-01 3168 0.668E-01 0.102E+00
DAV: 9 -0.774549951151E+03 0.23047E-02 -0.19987E-02 3168 0.376E-01 0.483E-01
DAV: 10 -0.774548225361E+03 0.17258E-02 -0.87244E-03 3456 0.323E-01 0.177E-01
DAV: 11 -0.774548422696E+03 -0.19733E-03 -0.63749E-03 3168 0.179E-01 0.123E-01
DAV: 12 -0.774548335687E+03 0.87009E-04 -0.43750E-04 3168 0.545E-02 0.765E-02
DAV: 13 -0.774548269642E+03 0.66045E-04 -0.29933E-04 3204 0.563E-02 0.299E-02
DAV: 14 -0.774548241628E+03 0.28015E-04 -0.14958E-04 3708 0.531E-02 0.230E-02
DAV: 15 -0.774548237815E+03 0.38127E-05 -0.91956E-05 3168 0.245E-02
2236 T= 539. E= -.76695622E+03 F= -.77454824E+03 E0= -.77455213E+03 EK= 0.75920E+01 SP= 0.00E+00 SK= 0.00E+00
2237 T= 561. E= -.76668791E+03 F= -.77459415E+03 E0= -.77459415E+03 EK= 0.79062E+01 SP= 0.00E+00 SK= 0.00E+00
2238 T= 562. E= -.76763022E+03 F= -.77554232E+03 E0= -.77554232E+03 EK= 0.79121E+01 SP= 0.00E+00 SK= 0.00E+00
2239 T= 477. E= -.76771724E+03 F= -.77443360E+03 E0= -.77443360E+03 EK= 0.67164E+01 SP= 0.00E+00 SK= 0.00E+00
2240 T= 579. E= -.76816324E+03 F= -.77632312E+03 E0= -.77632312E+03 EK= 0.81599E+01 SP= 0.00E+00 SK= 0.00E+00
2241 T= 523. E= -.76812967E+03 F= -.77550089E+03 E0= -.77550089E+03 EK= 0.73712E+01 SP= 0.00E+00 SK= 0.00E+00
2242 T= 501. E= -.76851122E+03 F= -.77557536E+03 E0= -.77557536E+03 EK= 0.70641E+01 SP= 0.00E+00 SK= 0.00E+00
2243 T= 546. E= -.76926793E+03 F= -.77696462E+03 E0= -.77696462E+03 EK= 0.76967E+01 SP= 0.00E+00 SK= 0.00E+00
2244 T= 497. E= -.76870219E+03 F= -.77570451E+03 E0= -.77570451E+03 EK= 0.70023E+01 SP= 0.00E+00 SK= 0.00E+00
2245 T= 534. E= -.76950987E+03 F= -.77702730E+03 E0= -.77702730E+03 EK= 0.75174E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.756401283531E+03 0.18147E+02 -0.63001E+03 2592 0.164E+02
DAV: 2 -0.780889436623E+03 -0.24488E+02 -0.24469E+02 3024 0.284E+01
DAV: 3 -0.781150750017E+03 -0.26131E+00 -0.26122E+00 3024 0.309E+00
DAV: 4 -0.781157704367E+03 -0.69544E-02 -0.69536E-02 3168 0.457E-01 0.147E+01
DAV: 5 -0.777388044587E+03 0.37697E+01 -0.45834E+00 3096 0.575E+00 0.775E+00
DAV: 6 -0.776612910343E+03 0.77513E+00 -0.52133E+00 3168 0.543E+00 0.214E+00
DAV: 7 -0.776685602355E+03 -0.72692E-01 -0.96510E-01 3132 0.233E+00 0.184E+00
DAV: 8 -0.776690453345E+03 -0.48510E-02 -0.86046E-02 3060 0.660E-01 0.953E-01
DAV: 9 -0.776686688441E+03 0.37649E-02 -0.22880E-02 3168 0.366E-01 0.430E-01
DAV: 10 -0.776685908580E+03 0.77986E-03 -0.70619E-03 3240 0.300E-01 0.174E-01
DAV: 11 -0.776686005408E+03 -0.96828E-04 -0.62293E-03 3168 0.186E-01 0.115E-01
DAV: 12 -0.776685904851E+03 0.10056E-03 -0.64904E-04 3168 0.609E-02 0.641E-02
DAV: 13 -0.776685847557E+03 0.57294E-04 -0.19981E-04 3168 0.464E-02 0.291E-02
DAV: 14 -0.776685797305E+03 0.50252E-04 -0.10985E-04 3276 0.661E-02 0.189E-02
DAV: 15 -0.776685796020E+03 0.12856E-05 -0.12442E-04 3168 0.298E-02 0.123E-02
DAV: 16 -0.776685796057E+03 -0.37791E-07 -0.21295E-05 2160 0.104E-02
2246 T= 486. E= -.76983541E+03 F= -.77668580E+03 E0= -.77668995E+03 EK= 0.68504E+01 SP= 0.00E+00 SK= 0.00E+00
2247 T= 554. E= -.76939700E+03 F= -.77720511E+03 E0= -.77720511E+03 EK= 0.78081E+01 SP= 0.00E+00 SK= 0.00E+00
2248 T= 514. E= -.76843167E+03 F= -.77567344E+03 E0= -.77567344E+03 EK= 0.72418E+01 SP= 0.00E+00 SK= 0.00E+00
2249 T= 578. E= -.76907175E+03 F= -.77722164E+03 E0= -.77722164E+03 EK= 0.81499E+01 SP= 0.00E+00 SK= 0.00E+00
2250 T= 510. E= -.76879201E+03 F= -.77597732E+03 E0= -.77597732E+03 EK= 0.71853E+01 SP= 0.00E+00 SK= 0.00E+00
2251 T= 540. E= -.76890770E+03 F= -.77651657E+03 E0= -.77651657E+03 EK= 0.76089E+01 SP= 0.00E+00 SK= 0.00E+00
2252 T= 578. E= -.76872329E+03 F= -.77686611E+03 E0= -.77686611E+03 EK= 0.81428E+01 SP= 0.00E+00 SK= 0.00E+00
2253 T= 607. E= -.76703284E+03 F= -.77558811E+03 E0= -.77558811E+03 EK= 0.85553E+01 SP= 0.00E+00 SK= 0.00E+00
2254 T= 705. E= -.76599344E+03 F= -.77593279E+03 E0= -.77593279E+03 EK= 0.99393E+01 SP= 0.00E+00 SK= 0.00E+00
2255 T= 628. E= -.76623069E+03 F= -.77507634E+03 E0= -.77507634E+03 EK= 0.88456E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748330297716E+03 0.28355E+02 -0.72169E+03 2592 0.176E+02
DAV: 2 -0.778949520238E+03 -0.30619E+02 -0.30577E+02 3060 0.315E+01
DAV: 3 -0.779315727238E+03 -0.36621E+00 -0.36613E+00 3024 0.366E+00
DAV: 4 -0.779324995189E+03 -0.92680E-02 -0.92669E-02 3168 0.532E-01 0.146E+01
DAV: 5 -0.775074300574E+03 0.42507E+01 -0.57546E+00 3024 0.655E+00 0.786E+00
DAV: 6 -0.774163020644E+03 0.91128E+00 -0.57026E+00 3168 0.586E+00 0.282E+00
DAV: 7 -0.774177648356E+03 -0.14628E-01 -0.12298E+00 2988 0.234E+00 0.223E+00
DAV: 8 -0.774158518792E+03 0.19130E-01 -0.13054E-01 3168 0.803E-01 0.128E+00
DAV: 9 -0.774150959524E+03 0.75593E-02 -0.20887E-02 3204 0.556E-01 0.592E-01
DAV: 10 -0.774143985397E+03 0.69741E-02 -0.16214E-02 3168 0.510E-01 0.192E-01
DAV: 11 -0.774143634885E+03 0.35051E-03 -0.14393E-02 3168 0.342E-01 0.165E-01
DAV: 12 -0.774143439313E+03 0.19557E-03 -0.25289E-03 3168 0.117E-01 0.142E-01
DAV: 13 -0.774143215255E+03 0.22406E-03 -0.29659E-04 3168 0.678E-02 0.105E-01
DAV: 14 -0.774142804285E+03 0.41097E-03 -0.13663E-03 3276 0.163E-01 0.526E-02
DAV: 15 -0.774142850315E+03 -0.46029E-04 -0.74329E-04 3024 0.555E-02 0.400E-02
DAV: 16 -0.774142840034E+03 0.10280E-04 -0.46584E-05 3168 0.161E-02 0.278E-02
DAV: 17 -0.774142833638E+03 0.63962E-05 -0.20911E-05 1764 0.117E-02
2256 T= 553. E= -.76635010E+03 F= -.77414283E+03 E0= -.77414671E+03 EK= 0.77927E+01 SP= 0.00E+00 SK= 0.00E+00
2257 T= 572. E= -.76630304E+03 F= -.77436115E+03 E0= -.77436115E+03 EK= 0.80581E+01 SP= 0.00E+00 SK= 0.00E+00
2258 T= 620. E= -.76578785E+03 F= -.77452685E+03 E0= -.77452685E+03 EK= 0.87390E+01 SP= 0.00E+00 SK= 0.00E+00
2259 T= 679. E= -.76599813E+03 F= -.77556136E+03 E0= -.77556136E+03 EK= 0.95632E+01 SP= 0.00E+00 SK= 0.00E+00
2260 T= 673. E= -.76715655E+03 F= -.77663702E+03 E0= -.77663702E+03 EK= 0.94805E+01 SP= 0.00E+00 SK= 0.00E+00
2261 T= 555. E= -.76404044E+03 F= -.77186678E+03 E0= -.77186678E+03 EK= 0.78263E+01 SP= 0.00E+00 SK= 0.00E+00
2262 T= 800. E= -.76400949E+03 F= -.77527467E+03 E0= -.77527467E+03 EK= 0.11265E+02 SP= 0.00E+00 SK= 0.00E+00
2263 T= 671. E= -.76391542E+03 F= -.77336441E+03 E0= -.77336441E+03 EK= 0.94490E+01 SP= 0.00E+00 SK= 0.00E+00
2264 T= 664. E= -.76387008E+03 F= -.77322402E+03 E0= -.77322402E+03 EK= 0.93539E+01 SP= 0.00E+00 SK= 0.00E+00
2265 T= 635. E= -.76397316E+03 F= -.77292399E+03 E0= -.77292399E+03 EK= 0.89508E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747150614119E+03 0.26992E+02 -0.75155E+03 2592 0.179E+02
DAV: 2 -0.777644718251E+03 -0.30494E+02 -0.30477E+02 2880 0.315E+01
DAV: 3 -0.778011959965E+03 -0.36724E+00 -0.36715E+00 3168 0.362E+00
DAV: 4 -0.778021252991E+03 -0.92930E-02 -0.92920E-02 3060 0.522E-01 0.158E+01
DAV: 5 -0.773343347800E+03 0.46779E+01 -0.84121E+00 2916 0.684E+00 0.840E+00
DAV: 6 -0.772577329471E+03 0.76602E+00 -0.75479E+00 2880 0.484E+00 0.444E+00
DAV: 7 -0.772407823936E+03 0.16951E+00 -0.19114E+00 3096 0.246E+00 0.217E+00
DAV: 8 -0.772409092174E+03 -0.12682E-02 -0.17288E-01 3168 0.942E-01 0.125E+00
DAV: 9 -0.772406828231E+03 0.22639E-02 -0.26726E-02 3168 0.484E-01 0.437E-01
DAV: 10 -0.772403815224E+03 0.30130E-02 -0.96525E-03 3168 0.342E-01 0.145E-01
DAV: 11 -0.772403548228E+03 0.26700E-03 -0.64431E-03 3168 0.236E-01 0.133E-01
DAV: 12 -0.772403494860E+03 0.53368E-04 -0.11062E-03 3168 0.688E-02 0.112E-01
DAV: 13 -0.772403307787E+03 0.18707E-03 -0.24527E-04 3168 0.443E-02 0.657E-02
DAV: 14 -0.772403101716E+03 0.20607E-03 -0.58573E-04 3168 0.107E-01 0.461E-02
DAV: 15 -0.772403094505E+03 0.72115E-05 -0.41358E-04 3312 0.555E-02 0.320E-02
DAV: 16 -0.772403094257E+03 0.24792E-06 -0.99579E-05 3024 0.187E-02
2266 T= 613. E= -.76376045E+03 F= -.77240309E+03 E0= -.77240965E+03 EK= 0.86426E+01 SP= 0.00E+00 SK= 0.00E+00
2267 T= 559. E= -.76469106E+03 F= -.77256414E+03 E0= -.77256414E+03 EK= 0.78731E+01 SP= 0.00E+00 SK= 0.00E+00
2268 T= 555. E= -.76493264E+03 F= -.77275016E+03 E0= -.77275016E+03 EK= 0.78175E+01 SP= 0.00E+00 SK= 0.00E+00
2269 T= 521. E= -.76518655E+03 F= -.77253405E+03 E0= -.77253405E+03 EK= 0.73475E+01 SP= 0.00E+00 SK= 0.00E+00
2270 T= 540. E= -.76574448E+03 F= -.77335457E+03 E0= -.77335457E+03 EK= 0.76101E+01 SP= 0.00E+00 SK= 0.00E+00
2271 T= 548. E= -.76589516E+03 F= -.77361258E+03 E0= -.77361258E+03 EK= 0.77174E+01 SP= 0.00E+00 SK= 0.00E+00
2272 T= 565. E= -.76652656E+03 F= -.77448271E+03 E0= -.77448271E+03 EK= 0.79561E+01 SP= 0.00E+00 SK= 0.00E+00
2273 T= 570. E= -.76645720E+03 F= -.77449393E+03 E0= -.77449393E+03 EK= 0.80367E+01 SP= 0.00E+00 SK= 0.00E+00
2274 T= 564. E= -.76672387E+03 F= -.77466943E+03 E0= -.77466943E+03 EK= 0.79456E+01 SP= 0.00E+00 SK= 0.00E+00
2275 T= 541. E= -.76642774E+03 F= -.77405621E+03 E0= -.77405621E+03 EK= 0.76285E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748244428716E+03 0.24159E+02 -0.71496E+03 2592 0.175E+02
DAV: 2 -0.777450826826E+03 -0.29206E+02 -0.29181E+02 2880 0.306E+01
DAV: 3 -0.777808500897E+03 -0.35767E+00 -0.35765E+00 3168 0.354E+00
DAV: 4 -0.777817129586E+03 -0.86287E-02 -0.86275E-02 3024 0.507E-01 0.154E+01
DAV: 5 -0.774102515009E+03 0.37146E+01 -0.22331E+01 2880 0.652E+00 0.975E+00
DAV: 6 -0.773127083740E+03 0.97543E+00 -0.93206E+00 3168 0.530E+00 0.104E+01
DAV: 7 -0.772773455853E+03 0.35363E+00 -0.22759E+01 2988 0.345E+00 0.420E+00
DAV: 8 -0.772540448229E+03 0.23301E+00 -0.68412E-01 3204 0.168E+00 0.297E+00
DAV: 9 -0.772461874733E+03 0.78573E-01 -0.10238E+00 3312 0.107E+00 0.120E+00
DAV: 10 -0.772454027628E+03 0.78471E-02 -0.10881E-01 3204 0.597E-01 0.663E-01
DAV: 11 -0.772455755775E+03 -0.17281E-02 -0.30701E-02 3276 0.387E-01 0.863E-01
DAV: 12 -0.772447650342E+03 0.81054E-02 -0.94152E-02 3060 0.284E-01 0.308E-01
DAV: 13 -0.772446673340E+03 0.97700E-03 -0.34264E-03 3096 0.130E-01 0.299E-01
DAV: 14 -0.772445887434E+03 0.78591E-03 -0.41321E-04 3096 0.469E-02 0.315E-01
DAV: 15 -0.772448109863E+03 -0.22224E-02 -0.88753E-04 3960 0.943E-02 0.258E-01
DAV: 16 -0.772452290183E+03 -0.41803E-02 -0.84065E-03 4356 0.256E-01 0.269E-01
DAV: 17 -0.772460202258E+03 -0.79121E-02 -0.10335E-02 4284 0.363E-01 0.462E-01
DAV: 18 -0.772455590349E+03 0.46119E-02 -0.39136E-03 3276 0.205E-01 0.385E-01
DAV: 19 -0.772450968163E+03 0.46222E-02 -0.73951E-03 4284 0.265E-01 0.239E-01
DAV: 20 -0.772444133399E+03 0.68348E-02 -0.85149E-03 4212 0.419E-01 0.445E-01
DAV: 21 -0.772440576109E+03 0.35573E-02 -0.88403E-03 3132 0.210E-01 0.291E-01
DAV: 22 -0.772440047940E+03 0.52817E-03 -0.29401E-03 3024 0.694E-02 0.164E-01
DAV: 23 -0.772440381817E+03 -0.33388E-03 -0.34527E-03 3600 0.524E-02 0.268E-01
DAV: 24 -0.772440136464E+03 0.24535E-03 -0.69658E-03 4392 0.777E-02 0.162E-01
DAV: 25 -0.772440576543E+03 -0.44008E-03 -0.16258E-03 2988 0.698E-02 0.263E-01
DAV: 26 -0.772439891159E+03 0.68538E-03 -0.10878E-03 3024 0.449E-02 0.127E-01
DAV: 27 -0.772440574474E+03 -0.68332E-03 -0.12529E-03 3888 0.588E-02 0.267E-01
DAV: 28 -0.772440354466E+03 0.22001E-03 -0.15049E-04 2988 0.208E-02 0.256E-01
DAV: 29 -0.772440360065E+03 -0.55997E-05 -0.34193E-06 1728 0.358E-03
2276 T= 537. E= -.76486913E+03 F= -.77244036E+03 E0= -.77245308E+03 EK= 0.75712E+01 SP= 0.00E+00 SK= 0.00E+00
2277 T= 522. E= -.76610918E+03 F= -.77346700E+03 E0= -.77346700E+03 EK= 0.73578E+01 SP= 0.00E+00 SK= 0.00E+00
2278 T= 512. E= -.76643341E+03 F= -.77364177E+03 E0= -.77364177E+03 EK= 0.72084E+01 SP= 0.00E+00 SK= 0.00E+00
2279 T= 525. E= -.76676226E+03 F= -.77415403E+03 E0= -.77415403E+03 EK= 0.73918E+01 SP= 0.00E+00 SK= 0.00E+00
2280 T= 496. E= -.76687983E+03 F= -.77386977E+03 E0= -.77386977E+03 EK= 0.69899E+01 SP= 0.00E+00 SK= 0.00E+00
2281 T= 485. E= -.76718006E+03 F= -.77402022E+03 E0= -.77402022E+03 EK= 0.68402E+01 SP= 0.00E+00 SK= 0.00E+00
2282 T= 489. E= -.76696304E+03 F= -.77385295E+03 E0= -.77385295E+03 EK= 0.68899E+01 SP= 0.00E+00 SK= 0.00E+00
2283 T= 504. E= -.76676224E+03 F= -.77385661E+03 E0= -.77385661E+03 EK= 0.70944E+01 SP= 0.00E+00 SK= 0.00E+00
2284 T= 502. E= -.76643875E+03 F= -.77351367E+03 E0= -.77351367E+03 EK= 0.70749E+01 SP= 0.00E+00 SK= 0.00E+00
2285 T= 496. E= -.76666840E+03 F= -.77365731E+03 E0= -.77365731E+03 EK= 0.69889E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754766784727E+03 0.17674E+02 -0.61069E+03 2628 0.162E+02
DAV: 2 -0.776663795791E+03 -0.21897E+02 -0.21888E+02 2880 0.270E+01
DAV: 3 -0.776910886454E+03 -0.24709E+00 -0.24704E+00 3168 0.298E+00
DAV: 4 -0.776917315671E+03 -0.64292E-02 -0.64284E-02 3060 0.437E-01 0.144E+01
DAV: 5 -0.773484232131E+03 0.34331E+01 -0.92299E+00 3168 0.599E+00 0.117E+01
DAV: 6 -0.773875507351E+03 -0.39128E+00 -0.38552E+01 3096 0.408E+00 0.812E+00
DAV: 7 -0.773158532463E+03 0.71697E+00 -0.18393E+00 3024 0.347E+00 0.486E+00
DAV: 8 -0.772807819340E+03 0.35071E+00 -0.98730E-01 2916 0.206E+00 0.342E+00
DAV: 9 -0.772649320206E+03 0.15850E+00 -0.17034E-01 3168 0.844E-01 0.269E+00
DAV: 10 -0.772506942290E+03 0.14238E+00 -0.15140E-01 2988 0.643E-01 0.169E+00
DAV: 11 -0.772533587099E+03 -0.26645E-01 -0.18108E+00 3276 0.114E+00 0.510E+00
DAV: 12 -0.772436487723E+03 0.97099E-01 -0.16883E+00 3024 0.567E-01 0.663E-01
DAV: 13 -0.772460206962E+03 -0.23719E-01 -0.36209E-02 2880 0.251E-01 0.969E-01
DAV: 14 -0.772448515932E+03 0.11691E-01 -0.30856E-02 3276 0.220E-01 0.520E-01
DAV: 15 -0.772448921425E+03 -0.40549E-03 -0.16782E-03 3168 0.110E-01 0.547E-01
DAV: 16 -0.772446522402E+03 0.23990E-02 -0.30380E-03 3384 0.972E-02 0.444E-01
DAV: 17 -0.772445648190E+03 0.87421E-03 -0.86558E-04 3204 0.760E-02 0.431E-01
DAV: 18 -0.772443661590E+03 0.19866E-02 -0.33714E-03 3312 0.776E-02 0.379E-01
DAV: 19 -0.772444022728E+03 -0.36114E-03 -0.23799E-04 2880 0.308E-02 0.376E-01
DAV: 20 -0.772444041041E+03 -0.18313E-04 -0.35630E-06 2160 0.358E-03 0.374E-01
DAV: 21 -0.772443803264E+03 0.23778E-03 -0.62689E-05 2232 0.170E-02 0.398E-01
DAV: 22 -0.772443347177E+03 0.45609E-03 -0.12902E-04 2916 0.201E-02 0.407E-01
DAV: 23 -0.772443389899E+03 -0.42722E-04 -0.19404E-05 2196 0.915E-03 0.406E-01
DAV: 24 -0.772443620660E+03 -0.23076E-03 -0.46735E-05 2052 0.954E-03 0.392E-01
DAV: 25 -0.772444991603E+03 -0.13709E-02 -0.18443E-03 3024 0.589E-02 0.343E-01
DAV: 26 -0.772443135773E+03 0.18558E-02 -0.38949E-03 2916 0.752E-02 0.344E-01
DAV: 27 -0.772441101838E+03 0.20339E-02 -0.96008E-03 3384 0.123E-01 0.194E-01
DAV: 28 -0.772441318813E+03 -0.21697E-03 -0.65173E-04 2880 0.408E-02 0.197E-01
DAV: 29 -0.772441571111E+03 -0.25230E-03 -0.26631E-03 3168 0.680E-02 0.213E-01
DAV: 30 -0.772442088766E+03 -0.51766E-03 -0.78370E-04 3024 0.459E-02 0.303E-01
DAV: 31 -0.772441984380E+03 0.10439E-03 -0.52010E-05 2844 0.145E-02 0.298E-01
DAV: 32 -0.772441793079E+03 0.19130E-03 -0.68292E-05 2268 0.964E-03 0.272E-01
DAV: 33 -0.772441244569E+03 0.54851E-03 -0.61704E-04 3204 0.315E-02 0.144E-01
DAV: 34 -0.772441179648E+03 0.64921E-04 -0.16827E-04 3024 0.176E-02 0.739E-02
DAV: 35 -0.772441174972E+03 0.46765E-05 -0.14622E-04 2196 0.153E-02 0.264E-02
DAV: 36 -0.772441193843E+03 -0.18871E-04 -0.20646E-05 2340 0.773E-03 0.434E-02
DAV: 37 -0.772441188911E+03 0.49326E-05 -0.14883E-06 1728 0.268E-03
2286 T= 526. E= -.76503475E+03 F= -.77244119E+03 E0= -.77245693E+03 EK= 0.74064E+01 SP= 0.00E+00 SK= 0.00E+00
2287 T= 574. E= -.76624396E+03 F= -.77432696E+03 E0= -.77432696E+03 EK= 0.80830E+01 SP= 0.00E+00 SK= 0.00E+00
2288 T= 583. E= -.76616445E+03 F= -.77438212E+03 E0= -.77438212E+03 EK= 0.82177E+01 SP= 0.00E+00 SK= 0.00E+00
2289 T= 555. E= -.76642029E+03 F= -.77424690E+03 E0= -.77424690E+03 EK= 0.78266E+01 SP= 0.00E+00 SK= 0.00E+00
2290 T= 556. E= -.76643404E+03 F= -.77426381E+03 E0= -.77426381E+03 EK= 0.78298E+01 SP= 0.00E+00 SK= 0.00E+00
2291 T= 597. E= -.76616418E+03 F= -.77457165E+03 E0= -.77457165E+03 EK= 0.84075E+01 SP= 0.00E+00 SK= 0.00E+00
2292 T= 610. E= -.76627809E+03 F= -.77487428E+03 E0= -.77487428E+03 EK= 0.85962E+01 SP= 0.00E+00 SK= 0.00E+00
2293 T= 591. E= -.76650013E+03 F= -.77483115E+03 E0= -.77483115E+03 EK= 0.83310E+01 SP= 0.00E+00 SK= 0.00E+00
2294 T= 584. E= -.76666562E+03 F= -.77488694E+03 E0= -.77488694E+03 EK= 0.82213E+01 SP= 0.00E+00 SK= 0.00E+00
2295 T= 578. E= -.76633622E+03 F= -.77448472E+03 E0= -.77448472E+03 EK= 0.81485E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747461512190E+03 0.24980E+02 -0.77879E+03 2592 0.183E+02
DAV: 2 -0.780101799107E+03 -0.32640E+02 -0.32618E+02 3168 0.326E+01
DAV: 3 -0.780470880030E+03 -0.36908E+00 -0.36901E+00 3096 0.356E+00
DAV: 4 -0.780479981311E+03 -0.91013E-02 -0.91001E-02 3168 0.526E-01 0.153E+01
DAV: 5 -0.775545510012E+03 0.49345E+01 -0.65338E+00 2952 0.679E+00 0.797E+00
DAV: 6 -0.774412772668E+03 0.11327E+01 -0.58676E+00 3096 0.588E+00 0.267E+00
DAV: 7 -0.774452473529E+03 -0.39701E-01 -0.11424E+00 3168 0.252E+00 0.216E+00
DAV: 8 -0.774446704988E+03 0.57685E-02 -0.12858E-01 3132 0.780E-01 0.122E+00
DAV: 9 -0.774436559926E+03 0.10145E-01 -0.25090E-02 3168 0.573E-01 0.605E-01
DAV: 10 -0.774429445215E+03 0.71147E-02 -0.15551E-02 3276 0.541E-01 0.229E-01
DAV: 11 -0.774429311982E+03 0.13323E-03 -0.15597E-02 3168 0.320E-01 0.175E-01
DAV: 12 -0.774429136506E+03 0.17548E-03 -0.16708E-03 3168 0.933E-02 0.140E-01
DAV: 13 -0.774428758343E+03 0.37816E-03 -0.40717E-04 3204 0.837E-02 0.778E-02
DAV: 14 -0.774428486072E+03 0.27227E-03 -0.11236E-03 3384 0.154E-01 0.538E-02
DAV: 15 -0.774428510250E+03 -0.24178E-04 -0.60950E-04 3060 0.548E-02 0.321E-02
DAV: 16 -0.774428503073E+03 0.71765E-05 -0.64438E-05 3168 0.181E-02
2296 T= 607. E= -.76587026E+03 F= -.77442850E+03 E0= -.77443352E+03 EK= 0.85582E+01 SP= 0.00E+00 SK= 0.00E+00
2297 T= 543. E= -.76597933E+03 F= -.77363440E+03 E0= -.77363440E+03 EK= 0.76551E+01 SP= 0.00E+00 SK= 0.00E+00
2298 T= 560. E= -.76642116E+03 F= -.77431494E+03 E0= -.77431494E+03 EK= 0.78938E+01 SP= 0.00E+00 SK= 0.00E+00
2299 T= 510. E= -.76581870E+03 F= -.77300356E+03 E0= -.77300356E+03 EK= 0.71849E+01 SP= 0.00E+00 SK= 0.00E+00
2300 T= 546. E= -.76620461E+03 F= -.77389263E+03 E0= -.77389263E+03 EK= 0.76880E+01 SP= 0.00E+00 SK= 0.00E+00
2301 T= 535. E= -.76610282E+03 F= -.77364270E+03 E0= -.77364270E+03 EK= 0.75399E+01 SP= 0.00E+00 SK= 0.00E+00
2302 T= 564. E= -.76602327E+03 F= -.77396727E+03 E0= -.77396727E+03 EK= 0.79440E+01 SP= 0.00E+00 SK= 0.00E+00
2303 T= 518. E= -.76609126E+03 F= -.77339109E+03 E0= -.77339109E+03 EK= 0.72998E+01 SP= 0.00E+00 SK= 0.00E+00
2304 T= 524. E= -.76667063E+03 F= -.77405529E+03 E0= -.77405529E+03 EK= 0.73847E+01 SP= 0.00E+00 SK= 0.00E+00
2305 T= 502. E= -.76687849E+03 F= -.77395013E+03 E0= -.77395013E+03 EK= 0.70716E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754655586669E+03 0.19773E+02 -0.62534E+03 2592 0.164E+02
DAV: 2 -0.778000564105E+03 -0.23345E+02 -0.23334E+02 3168 0.278E+01
DAV: 3 -0.778247391680E+03 -0.24683E+00 -0.24679E+00 3168 0.296E+00
DAV: 4 -0.778254011919E+03 -0.66202E-02 -0.66196E-02 3204 0.438E-01 0.144E+01
DAV: 5 -0.774661346876E+03 0.35927E+01 -0.45191E+00 3168 0.586E+00 0.759E+00
DAV: 6 -0.773882340755E+03 0.77901E+00 -0.48773E+00 3168 0.556E+00 0.223E+00
DAV: 7 -0.773931514987E+03 -0.49174E-01 -0.10013E+00 3168 0.236E+00 0.192E+00
DAV: 8 -0.773926115548E+03 0.53994E-02 -0.95941E-02 3168 0.660E-01 0.115E+00
DAV: 9 -0.773919662220E+03 0.64533E-02 -0.28146E-02 3168 0.479E-01 0.575E-01
DAV: 10 -0.773913926547E+03 0.57357E-02 -0.11302E-02 3240 0.543E-01 0.237E-01
DAV: 11 -0.773913908736E+03 0.17811E-04 -0.16748E-02 3168 0.337E-01 0.164E-01
DAV: 12 -0.773913670038E+03 0.23870E-03 -0.20497E-03 3168 0.109E-01 0.114E-01
DAV: 13 -0.773913377767E+03 0.29227E-03 -0.30734E-04 3168 0.721E-02 0.668E-02
DAV: 14 -0.773913051831E+03 0.32594E-03 -0.11353E-03 3348 0.182E-01 0.641E-02
DAV: 15 -0.773913074795E+03 -0.22964E-04 -0.71852E-04 3096 0.574E-02 0.431E-02
DAV: 16 -0.773913056487E+03 0.18308E-04 -0.12193E-04 3168 0.268E-02 0.255E-02
DAV: 17 -0.773913052661E+03 0.38256E-05 -0.19243E-05 2304 0.111E-02
2306 T= 494. E= -.76694628E+03 F= -.77391305E+03 E0= -.77391932E+03 EK= 0.69668E+01 SP= 0.00E+00 SK= 0.00E+00
2307 T= 512. E= -.76742593E+03 F= -.77464500E+03 E0= -.77464500E+03 EK= 0.72191E+01 SP= 0.00E+00 SK= 0.00E+00
2308 T= 509. E= -.76675805E+03 F= -.77392646E+03 E0= -.77392646E+03 EK= 0.71684E+01 SP= 0.00E+00 SK= 0.00E+00
2309 T= 559. E= -.76650287E+03 F= -.77438504E+03 E0= -.77438504E+03 EK= 0.78822E+01 SP= 0.00E+00 SK= 0.00E+00
2310 T= 561. E= -.76654911E+03 F= -.77445590E+03 E0= -.77445590E+03 EK= 0.79068E+01 SP= 0.00E+00 SK= 0.00E+00
2311 T= 570. E= -.76673095E+03 F= -.77476634E+03 E0= -.77476634E+03 EK= 0.80354E+01 SP= 0.00E+00 SK= 0.00E+00
2312 T= 558. E= -.76641257E+03 F= -.77427208E+03 E0= -.77427208E+03 EK= 0.78595E+01 SP= 0.00E+00 SK= 0.00E+00
2313 T= 587. E= -.76657653E+03 F= -.77484361E+03 E0= -.77484361E+03 EK= 0.82671E+01 SP= 0.00E+00 SK= 0.00E+00
2314 T= 563. E= -.76679748E+03 F= -.77473663E+03 E0= -.77473663E+03 EK= 0.79391E+01 SP= 0.00E+00 SK= 0.00E+00
2315 T= 545. E= -.76733425E+03 F= -.77501169E+03 E0= -.77501169E+03 EK= 0.76774E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752191720846E+03 0.21721E+02 -0.68240E+03 2592 0.170E+02
DAV: 2 -0.779738411056E+03 -0.27547E+02 -0.27531E+02 3168 0.300E+01
DAV: 3 -0.780042449339E+03 -0.30404E+00 -0.30398E+00 3168 0.329E+00
DAV: 4 -0.780050253020E+03 -0.78037E-02 -0.78028E-02 3168 0.484E-01 0.158E+01
DAV: 5 -0.775674272178E+03 0.43760E+01 -0.63719E+00 3132 0.684E+00 0.812E+00
DAV: 6 -0.774867948779E+03 0.80632E+00 -0.52057E+00 3168 0.549E+00 0.271E+00
DAV: 7 -0.774897274559E+03 -0.29326E-01 -0.96233E-01 2952 0.241E+00 0.195E+00
DAV: 8 -0.774895780243E+03 0.14943E-02 -0.12615E-01 3096 0.746E-01 0.103E+00
DAV: 9 -0.774890727932E+03 0.50523E-02 -0.26556E-02 3168 0.517E-01 0.507E-01
DAV: 10 -0.774886950433E+03 0.37775E-02 -0.91233E-03 3312 0.432E-01 0.175E-01
DAV: 11 -0.774886722274E+03 0.22816E-03 -0.97411E-03 3168 0.267E-01 0.123E-01
DAV: 12 -0.774886619107E+03 0.10317E-03 -0.12146E-03 3168 0.822E-02 0.100E-01
DAV: 13 -0.774886377218E+03 0.24189E-03 -0.21614E-04 3168 0.690E-02 0.587E-02
DAV: 14 -0.774886145659E+03 0.23156E-03 -0.72009E-04 3204 0.139E-01 0.535E-02
DAV: 15 -0.774886166025E+03 -0.20365E-04 -0.57978E-04 3168 0.569E-02 0.319E-02
DAV: 16 -0.774886156254E+03 0.97708E-05 -0.68913E-05 3132 0.196E-02
2316 T= 562. E= -.76697127E+03 F= -.77488616E+03 E0= -.77489049E+03 EK= 0.79149E+01 SP= 0.00E+00 SK= 0.00E+00
2317 T= 666. E= -.76605874E+03 F= -.77544002E+03 E0= -.77544002E+03 EK= 0.93813E+01 SP= 0.00E+00 SK= 0.00E+00
2318 T= 611. E= -.76579798E+03 F= -.77441248E+03 E0= -.77441248E+03 EK= 0.86145E+01 SP= 0.00E+00 SK= 0.00E+00
2319 T= 589. E= -.76614782E+03 F= -.77444243E+03 E0= -.77444243E+03 EK= 0.82946E+01 SP= 0.00E+00 SK= 0.00E+00
2320 T= 566. E= -.76650691E+03 F= -.77448363E+03 E0= -.77448363E+03 EK= 0.79767E+01 SP= 0.00E+00 SK= 0.00E+00
2321 T= 487. E= -.76697000E+03 F= -.77383052E+03 E0= -.77383052E+03 EK= 0.68605E+01 SP= 0.00E+00 SK= 0.00E+00
2322 T= 528. E= -.76755036E+03 F= -.77498771E+03 E0= -.77498771E+03 EK= 0.74373E+01 SP= 0.00E+00 SK= 0.00E+00
2323 T= 541. E= -.76724969E+03 F= -.77486662E+03 E0= -.77486662E+03 EK= 0.76169E+01 SP= 0.00E+00 SK= 0.00E+00
2324 T= 559. E= -.76734751E+03 F= -.77522980E+03 E0= -.77522980E+03 EK= 0.78823E+01 SP= 0.00E+00 SK= 0.00E+00
2325 T= 514. E= -.76785002E+03 F= -.77509849E+03 E0= -.77509849E+03 EK= 0.72485E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754929719586E+03 0.19956E+02 -0.68035E+03 2592 0.171E+02
DAV: 2 -0.780327806893E+03 -0.25398E+02 -0.25386E+02 3168 0.290E+01
DAV: 3 -0.780594358648E+03 -0.26655E+00 -0.26651E+00 3168 0.310E+00
DAV: 4 -0.780601336624E+03 -0.69780E-02 -0.69772E-02 3168 0.459E-01 0.146E+01
DAV: 5 -0.776602271936E+03 0.39991E+01 -0.52419E+00 3132 0.607E+00 0.752E+00
DAV: 6 -0.775741663693E+03 0.86061E+00 -0.48528E+00 3168 0.503E+00 0.240E+00
DAV: 7 -0.775772375766E+03 -0.30712E-01 -0.89618E-01 3168 0.238E+00 0.170E+00
DAV: 8 -0.775771923562E+03 0.45220E-03 -0.96395E-02 3168 0.738E-01 0.755E-01
DAV: 9 -0.775766752345E+03 0.51712E-02 -0.21932E-02 3168 0.353E-01 0.304E-01
DAV: 10 -0.775765572895E+03 0.11794E-02 -0.59465E-03 3384 0.276E-01 0.131E-01
DAV: 11 -0.775765712448E+03 -0.13955E-03 -0.46002E-03 3168 0.155E-01 0.110E-01
DAV: 12 -0.775765615258E+03 0.97190E-04 -0.35360E-04 3168 0.415E-02 0.707E-02
DAV: 13 -0.775765470122E+03 0.14514E-03 -0.51303E-04 3168 0.694E-02 0.297E-02
DAV: 14 -0.775765446525E+03 0.23596E-04 -0.14876E-04 3384 0.431E-02 0.331E-02
DAV: 15 -0.775765438135E+03 0.83901E-05 -0.11516E-04 3168 0.275E-02 0.118E-02
DAV: 16 -0.775765437985E+03 0.15029E-06 -0.10766E-05 1872 0.752E-03
2326 T= 523. E= -.76838993E+03 F= -.77576544E+03 E0= -.77576934E+03 EK= 0.73755E+01 SP= 0.00E+00 SK= 0.00E+00
2327 T= 487. E= -.76746034E+03 F= -.77432888E+03 E0= -.77432888E+03 EK= 0.68685E+01 SP= 0.00E+00 SK= 0.00E+00
2328 T= 519. E= -.76727911E+03 F= -.77459319E+03 E0= -.77459319E+03 EK= 0.73141E+01 SP= 0.00E+00 SK= 0.00E+00
2329 T= 536. E= -.76712628E+03 F= -.77467826E+03 E0= -.77467826E+03 EK= 0.75520E+01 SP= 0.00E+00 SK= 0.00E+00
2330 T= 565. E= -.76750554E+03 F= -.77547158E+03 E0= -.77547158E+03 EK= 0.79660E+01 SP= 0.00E+00 SK= 0.00E+00
2331 T= 540. E= -.76704228E+03 F= -.77465599E+03 E0= -.77465599E+03 EK= 0.76137E+01 SP= 0.00E+00 SK= 0.00E+00
2332 T= 538. E= -.76755185E+03 F= -.77513551E+03 E0= -.77513551E+03 EK= 0.75837E+01 SP= 0.00E+00 SK= 0.00E+00
2333 T= 544. E= -.76714248E+03 F= -.77480630E+03 E0= -.77480630E+03 EK= 0.76638E+01 SP= 0.00E+00 SK= 0.00E+00
2334 T= 594. E= -.76675921E+03 F= -.77512485E+03 E0= -.77512485E+03 EK= 0.83656E+01 SP= 0.00E+00 SK= 0.00E+00
2335 T= 578. E= -.76649964E+03 F= -.77463835E+03 E0= -.77463835E+03 EK= 0.81387E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753955049521E+03 0.21810E+02 -0.65245E+03 2592 0.167E+02
DAV: 2 -0.779071191379E+03 -0.25116E+02 -0.25103E+02 3168 0.286E+01
DAV: 3 -0.779354776819E+03 -0.28359E+00 -0.28354E+00 3168 0.322E+00
DAV: 4 -0.779362832567E+03 -0.80557E-02 -0.80548E-02 3168 0.478E-01 0.146E+01
DAV: 5 -0.775643536182E+03 0.37193E+01 -0.46654E+00 3060 0.549E+00 0.776E+00
DAV: 6 -0.774824449791E+03 0.81909E+00 -0.46774E+00 3168 0.509E+00 0.228E+00
DAV: 7 -0.774871879641E+03 -0.47430E-01 -0.86874E-01 3168 0.220E+00 0.178E+00
DAV: 8 -0.774869227055E+03 0.26526E-02 -0.78106E-02 3168 0.624E-01 0.911E-01
DAV: 9 -0.774863576282E+03 0.56508E-02 -0.20361E-02 3168 0.385E-01 0.374E-01
DAV: 10 -0.774862065605E+03 0.15107E-02 -0.65263E-03 3384 0.320E-01 0.149E-01
DAV: 11 -0.774862088845E+03 -0.23240E-04 -0.60490E-03 3168 0.199E-01 0.117E-01
DAV: 12 -0.774861987093E+03 0.10175E-03 -0.62621E-04 3168 0.582E-02 0.854E-02
DAV: 13 -0.774861830651E+03 0.15644E-03 -0.27757E-04 3168 0.604E-02 0.333E-02
DAV: 14 -0.774861735256E+03 0.95395E-04 -0.27397E-04 3312 0.857E-02 0.328E-02
DAV: 15 -0.774861735370E+03 -0.11387E-06 -0.20097E-04 3168 0.360E-02 0.206E-02
DAV: 16 -0.774861733658E+03 0.17121E-05 -0.38299E-05 2880 0.142E-02
2336 T= 575. E= -.76676092E+03 F= -.77486173E+03 E0= -.77486652E+03 EK= 0.81008E+01 SP= 0.00E+00 SK= 0.00E+00
2337 T= 521. E= -.76721680E+03 F= -.77455139E+03 E0= -.77455139E+03 EK= 0.73346E+01 SP= 0.00E+00 SK= 0.00E+00
2338 T= 481. E= -.76784741E+03 F= -.77462695E+03 E0= -.77462695E+03 EK= 0.67795E+01 SP= 0.00E+00 SK= 0.00E+00
2339 T= 513. E= -.76778397E+03 F= -.77501512E+03 E0= -.77501512E+03 EK= 0.72311E+01 SP= 0.00E+00 SK= 0.00E+00
2340 T= 513. E= -.76771225E+03 F= -.77493576E+03 E0= -.77493576E+03 EK= 0.72235E+01 SP= 0.00E+00 SK= 0.00E+00
2341 T= 520. E= -.76764742E+03 F= -.77497371E+03 E0= -.77497371E+03 EK= 0.73263E+01 SP= 0.00E+00 SK= 0.00E+00
2342 T= 518. E= -.76778091E+03 F= -.77508191E+03 E0= -.77508191E+03 EK= 0.73010E+01 SP= 0.00E+00 SK= 0.00E+00
2343 T= 513. E= -.76791239E+03 F= -.77513870E+03 E0= -.77513870E+03 EK= 0.72263E+01 SP= 0.00E+00 SK= 0.00E+00
2344 T= 512. E= -.76796583E+03 F= -.77517425E+03 E0= -.77517425E+03 EK= 0.72084E+01 SP= 0.00E+00 SK= 0.00E+00
2345 T= 503. E= -.76795079E+03 F= -.77503378E+03 E0= -.77503378E+03 EK= 0.70830E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754921737369E+03 0.19940E+02 -0.67158E+03 2592 0.169E+02
DAV: 2 -0.780122414290E+03 -0.25201E+02 -0.25189E+02 3168 0.289E+01
DAV: 3 -0.780395805683E+03 -0.27339E+00 -0.27334E+00 3168 0.312E+00
DAV: 4 -0.780403067372E+03 -0.72617E-02 -0.72607E-02 3168 0.469E-01 0.141E+01
DAV: 5 -0.776507486876E+03 0.38956E+01 -0.53257E+00 3168 0.610E+00 0.721E+00
DAV: 6 -0.775666538445E+03 0.84095E+00 -0.46474E+00 3168 0.542E+00 0.237E+00
DAV: 7 -0.775690004127E+03 -0.23466E-01 -0.99885E-01 3168 0.251E+00 0.172E+00
DAV: 8 -0.775680707709E+03 0.92964E-02 -0.10602E-01 3168 0.719E-01 0.877E-01
DAV: 9 -0.775671143592E+03 0.95641E-02 -0.24912E-02 3168 0.423E-01 0.364E-01
DAV: 10 -0.775667919893E+03 0.32237E-02 -0.70990E-03 3348 0.352E-01 0.153E-01
DAV: 11 -0.775667519418E+03 0.40047E-03 -0.67364E-03 3168 0.242E-01 0.114E-01
DAV: 12 -0.775667346948E+03 0.17247E-03 -0.14355E-03 3168 0.952E-02 0.790E-02
DAV: 13 -0.775667151672E+03 0.19528E-03 -0.38326E-04 3168 0.669E-02 0.333E-02
DAV: 14 -0.775667040919E+03 0.11075E-03 -0.22160E-04 3348 0.793E-02 0.243E-02
DAV: 15 -0.775667048709E+03 -0.77899E-05 -0.19489E-04 3168 0.309E-02 0.176E-02
DAV: 16 -0.775667048394E+03 0.31514E-06 -0.13739E-05 2124 0.848E-03
2346 T= 530. E= -.76819322E+03 F= -.77566705E+03 E0= -.77567100E+03 EK= 0.74738E+01 SP= 0.00E+00 SK= 0.00E+00
2347 T= 522. E= -.76783102E+03 F= -.77518749E+03 E0= -.77518749E+03 EK= 0.73565E+01 SP= 0.00E+00 SK= 0.00E+00
2348 T= 487. E= -.76818612E+03 F= -.77505468E+03 E0= -.77505468E+03 EK= 0.68686E+01 SP= 0.00E+00 SK= 0.00E+00
2349 T= 459. E= -.76865848E+03 F= -.77512049E+03 E0= -.77512049E+03 EK= 0.64620E+01 SP= 0.00E+00 SK= 0.00E+00
2350 T= 468. E= -.76873052E+03 F= -.77532070E+03 E0= -.77532070E+03 EK= 0.65902E+01 SP= 0.00E+00 SK= 0.00E+00
2351 T= 560. E= -.76869549E+03 F= -.77659140E+03 E0= -.77659140E+03 EK= 0.78959E+01 SP= 0.00E+00 SK= 0.00E+00
2352 T= 552. E= -.76794082E+03 F= -.77571552E+03 E0= -.77571552E+03 EK= 0.77747E+01 SP= 0.00E+00 SK= 0.00E+00
2353 T= 650. E= -.76814828E+03 F= -.77730269E+03 E0= -.77730269E+03 EK= 0.91544E+01 SP= 0.00E+00 SK= 0.00E+00
2354 T= 591. E= -.76821442E+03 F= -.77653815E+03 E0= -.77653815E+03 EK= 0.83237E+01 SP= 0.00E+00 SK= 0.00E+00
2355 T= 569. E= -.76803600E+03 F= -.77604633E+03 E0= -.77604633E+03 EK= 0.80103E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.759829737322E+03 0.15837E+02 -0.55851E+03 2592 0.155E+02
DAV: 2 -0.780418548519E+03 -0.20589E+02 -0.20572E+02 3168 0.262E+01
DAV: 3 -0.780642699476E+03 -0.22415E+00 -0.22412E+00 3060 0.286E+00
DAV: 4 -0.780648747501E+03 -0.60480E-02 -0.60474E-02 3168 0.422E-01 0.143E+01
DAV: 5 -0.776606465726E+03 0.40423E+01 -0.71767E+00 3096 0.674E+00 0.744E+00
DAV: 6 -0.775796783105E+03 0.80968E+00 -0.43498E+00 3096 0.504E+00 0.303E+00
DAV: 7 -0.775773003791E+03 0.23779E-01 -0.92404E-01 3168 0.242E+00 0.202E+00
DAV: 8 -0.775761246145E+03 0.11758E-01 -0.10081E-01 3132 0.753E-01 0.116E+00
DAV: 9 -0.775749495046E+03 0.11751E-01 -0.20935E-02 3168 0.545E-01 0.427E-01
DAV: 10 -0.775744416937E+03 0.50781E-02 -0.11979E-02 3312 0.468E-01 0.173E-01
DAV: 11 -0.775743845489E+03 0.57145E-03 -0.12065E-02 3168 0.361E-01 0.156E-01
DAV: 12 -0.775743748016E+03 0.97473E-04 -0.30396E-03 3060 0.127E-01 0.141E-01
DAV: 13 -0.775743534278E+03 0.21374E-03 -0.24385E-04 3168 0.459E-02 0.106E-01
DAV: 14 -0.775742753116E+03 0.78116E-03 -0.12882E-03 3312 0.190E-01 0.841E-02
DAV: 15 -0.775742769315E+03 -0.16199E-04 -0.56606E-04 3024 0.409E-02 0.668E-02
DAV: 16 -0.775742736942E+03 0.32373E-04 -0.89757E-06 2160 0.857E-03 0.671E-02
DAV: 17 -0.775743143603E+03 -0.40666E-03 -0.38876E-04 3528 0.963E-02 0.854E-02
DAV: 18 -0.775743359951E+03 -0.21635E-03 -0.67597E-04 3924 0.103E-01 0.101E-01
DAV: 19 -0.775743498123E+03 -0.13817E-03 -0.35577E-04 3096 0.507E-02 0.113E-01
DAV: 20 -0.775743519247E+03 -0.21124E-04 -0.47130E-05 2808 0.129E-02 0.112E-01
DAV: 21 -0.775743501629E+03 0.17618E-04 -0.27359E-06 1728 0.567E-03 0.110E-01
DAV: 22 -0.775742947676E+03 0.55395E-03 -0.10940E-03 4068 0.181E-01 0.949E-02
DAV: 23 -0.775742558125E+03 0.38955E-03 -0.15058E-03 3708 0.126E-01 0.132E-01
DAV: 24 -0.775742551263E+03 0.68614E-05 -0.36421E-04 2880 0.365E-02 0.133E-01
DAV: 25 -0.775742669342E+03 -0.11808E-03 -0.24520E-05 2412 0.279E-02 0.114E-01
DAV: 26 -0.775743253064E+03 -0.58372E-03 -0.19413E-03 4464 0.303E-01 0.959E-02
DAV: 27 -0.775743607358E+03 -0.35429E-03 -0.23513E-03 3060 0.882E-02 0.134E-01
DAV: 28 -0.775743586985E+03 0.20374E-04 -0.82049E-05 3096 0.231E-02 0.147E-01
DAV: 29 -0.775743713997E+03 -0.12701E-03 -0.10994E-04 2808 0.266E-02 0.195E-01
DAV: 30 -0.775743710061E+03 0.39362E-05 -0.31309E-05 2952 0.137E-02
2356 T= 582. E= -.76754809E+03 F= -.77574371E+03 E0= -.77574880E+03 EK= 0.81956E+01 SP= 0.00E+00 SK= 0.00E+00
2357 T= 629. E= -.76710032E+03 F= -.77595672E+03 E0= -.77595672E+03 EK= 0.88564E+01 SP= 0.00E+00 SK= 0.00E+00
2358 T= 643. E= -.76708232E+03 F= -.77614223E+03 E0= -.77614223E+03 EK= 0.90599E+01 SP= 0.00E+00 SK= 0.00E+00
2359 T= 673. E= -.76578398E+03 F= -.77527111E+03 E0= -.77527111E+03 EK= 0.94871E+01 SP= 0.00E+00 SK= 0.00E+00
2360 T= 770. E= -.76505060E+03 F= -.77589273E+03 E0= -.77589273E+03 EK= 0.10842E+02 SP= 0.00E+00 SK= 0.00E+00
2361 T= 666. E= -.76547379E+03 F= -.77485117E+03 E0= -.77485117E+03 EK= 0.93774E+01 SP= 0.00E+00 SK= 0.00E+00
2362 T= 615. E= -.76564499E+03 F= -.77431251E+03 E0= -.77431251E+03 EK= 0.86675E+01 SP= 0.00E+00 SK= 0.00E+00
2363 T= 565. E= -.76582095E+03 F= -.77377886E+03 E0= -.77377886E+03 EK= 0.79579E+01 SP= 0.00E+00 SK= 0.00E+00
2364 T= 545. E= -.76587760E+03 F= -.77355290E+03 E0= -.77355290E+03 EK= 0.76753E+01 SP= 0.00E+00 SK= 0.00E+00
2365 T= 592. E= -.76609053E+03 F= -.77443755E+03 E0= -.77443755E+03 EK= 0.83470E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.743369900890E+03 0.32374E+02 -0.80200E+03 2592 0.185E+02
DAV: 2 -0.779951000030E+03 -0.36581E+02 -0.36554E+02 3132 0.339E+01
DAV: 3 -0.780330253922E+03 -0.37925E+00 -0.37919E+00 3168 0.378E+00
DAV: 4 -0.780338433763E+03 -0.81798E-02 -0.81788E-02 3132 0.508E-01 0.159E+01
DAV: 5 -0.775255430764E+03 0.50830E+01 -0.60459E+00 3060 0.657E+00 0.832E+00
DAV: 6 -0.774199156922E+03 0.10563E+01 -0.64446E+00 3096 0.574E+00 0.278E+00
DAV: 7 -0.774230963352E+03 -0.31806E-01 -0.10299E+00 3132 0.232E+00 0.232E+00
DAV: 8 -0.774225741489E+03 0.52219E-02 -0.14618E-01 2916 0.816E-01 0.136E+00
DAV: 9 -0.774226375067E+03 -0.63358E-03 -0.52294E-02 3096 0.501E-01 0.742E-01
DAV: 10 -0.774222576141E+03 0.37989E-02 -0.33865E-02 3492 0.406E-01 0.276E-01
DAV: 11 -0.774221704819E+03 0.87132E-03 -0.10011E-02 3132 0.249E-01 0.139E-01
DAV: 12 -0.774221788199E+03 -0.83380E-04 -0.27855E-03 3168 0.113E-01 0.105E-01
DAV: 13 -0.774221724629E+03 0.63570E-04 -0.62380E-04 3168 0.540E-02 0.571E-02
DAV: 14 -0.774221662521E+03 0.62108E-04 -0.31294E-04 3168 0.596E-02 0.293E-02
DAV: 15 -0.774221629597E+03 0.32923E-04 -0.14996E-04 3384 0.514E-02 0.158E-02
DAV: 16 -0.774221625499E+03 0.40988E-05 -0.10354E-04 3132 0.317E-02 0.114E-02
DAV: 17 -0.774221623671E+03 0.18278E-05 -0.13820E-05 1764 0.951E-03
2366 T= 633. E= -.76530134E+03 F= -.77422162E+03 E0= -.77424421E+03 EK= 0.89203E+01 SP= 0.00E+00 SK= 0.00E+00
2367 T= 713. E= -.76523340E+03 F= -.77527285E+03 E0= -.77527285E+03 EK= 0.10039E+02 SP= 0.00E+00 SK= 0.00E+00
2368 T= 650. E= -.76571948E+03 F= -.77488385E+03 E0= -.77488385E+03 EK= 0.91644E+01 SP= 0.00E+00 SK= 0.00E+00
2369 T= 644. E= -.76530343E+03 F= -.77438247E+03 E0= -.77438247E+03 EK= 0.90790E+01 SP= 0.00E+00 SK= 0.00E+00
2370 T= 683. E= -.76528208E+03 F= -.77490955E+03 E0= -.77490955E+03 EK= 0.96275E+01 SP= 0.00E+00 SK= 0.00E+00
2371 T= 545. E= -.76598606E+03 F= -.77366887E+03 E0= -.77366887E+03 EK= 0.76828E+01 SP= 0.00E+00 SK= 0.00E+00
2372 T= 566. E= -.76678380E+03 F= -.77475214E+03 E0= -.77475214E+03 EK= 0.79683E+01 SP= 0.00E+00 SK= 0.00E+00
2373 T= 586. E= -.76684430E+03 F= -.77510165E+03 E0= -.77510165E+03 EK= 0.82573E+01 SP= 0.00E+00 SK= 0.00E+00
2374 T= 706. E= -.76660958E+03 F= -.77656282E+03 E0= -.77656282E+03 EK= 0.99532E+01 SP= 0.00E+00 SK= 0.00E+00
2375 T= 676. E= -.76698222E+03 F= -.77651122E+03 E0= -.77651122E+03 EK= 0.95290E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754541802831E+03 0.19680E+02 -0.66190E+03 2592 0.168E+02
DAV: 2 -0.781228360186E+03 -0.26687E+02 -0.26669E+02 3168 0.296E+01
DAV: 3 -0.781516853846E+03 -0.28849E+00 -0.28844E+00 3168 0.323E+00
DAV: 4 -0.781524300550E+03 -0.74467E-02 -0.74458E-02 3168 0.476E-01 0.148E+01
DAV: 5 -0.777768279763E+03 0.37560E+01 -0.45733E+00 3132 0.572E+00 0.792E+00
DAV: 6 -0.776975093437E+03 0.79319E+00 -0.49604E+00 3168 0.534E+00 0.239E+00
DAV: 7 -0.777035699169E+03 -0.60606E-01 -0.94709E-01 3168 0.235E+00 0.171E+00
DAV: 8 -0.777031749653E+03 0.39495E-02 -0.91613E-02 3168 0.737E-01 0.796E-01
DAV: 9 -0.777027248240E+03 0.45014E-02 -0.23753E-02 3168 0.388E-01 0.301E-01
DAV: 10 -0.777026223056E+03 0.10252E-02 -0.63280E-03 3456 0.305E-01 0.141E-01
DAV: 11 -0.777026379153E+03 -0.15610E-03 -0.52027E-03 3168 0.173E-01 0.126E-01
DAV: 12 -0.777026275803E+03 0.10335E-03 -0.36653E-04 3168 0.428E-02 0.877E-02
DAV: 13 -0.777026093154E+03 0.18265E-03 -0.43487E-04 3168 0.705E-02 0.286E-02
DAV: 14 -0.777026043787E+03 0.49366E-04 -0.25514E-04 3312 0.674E-02 0.452E-02
DAV: 15 -0.777026028600E+03 0.15188E-04 -0.22654E-04 3168 0.413E-02 0.143E-02
DAV: 16 -0.777026029743E+03 -0.11438E-05 -0.25926E-05 2268 0.107E-02
2376 T= 623. E= -.76824746E+03 F= -.77702603E+03 E0= -.77703023E+03 EK= 0.87786E+01 SP= 0.00E+00 SK= 0.00E+00
2377 T= 570. E= -.76769730E+03 F= -.77573195E+03 E0= -.77573195E+03 EK= 0.80347E+01 SP= 0.00E+00 SK= 0.00E+00
2378 T= 529. E= -.76754746E+03 F= -.77500142E+03 E0= -.77500142E+03 EK= 0.74540E+01 SP= 0.00E+00 SK= 0.00E+00
2379 T= 535. E= -.76811465E+03 F= -.77565156E+03 E0= -.77565156E+03 EK= 0.75369E+01 SP= 0.00E+00 SK= 0.00E+00
2380 T= 525. E= -.76866417E+03 F= -.77606708E+03 E0= -.77606708E+03 EK= 0.74029E+01 SP= 0.00E+00 SK= 0.00E+00
2381 T= 527. E= -.76858949E+03 F= -.77601224E+03 E0= -.77601224E+03 EK= 0.74228E+01 SP= 0.00E+00 SK= 0.00E+00
2382 T= 539. E= -.76891782E+03 F= -.77651384E+03 E0= -.77651384E+03 EK= 0.75960E+01 SP= 0.00E+00 SK= 0.00E+00
2383 T= 539. E= -.76906449E+03 F= -.77665927E+03 E0= -.77665927E+03 EK= 0.75948E+01 SP= 0.00E+00 SK= 0.00E+00
2384 T= 543. E= -.76894651E+03 F= -.77659205E+03 E0= -.77659205E+03 EK= 0.76455E+01 SP= 0.00E+00 SK= 0.00E+00
2385 T= 569. E= -.76941405E+03 F= -.77743654E+03 E0= -.77743654E+03 EK= 0.80225E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755925320535E+03 0.21101E+02 -0.64710E+03 2592 0.167E+02
DAV: 2 -0.780786462622E+03 -0.24861E+02 -0.24850E+02 3168 0.285E+01
DAV: 3 -0.781054981024E+03 -0.26852E+00 -0.26848E+00 3168 0.311E+00
DAV: 4 -0.781062249124E+03 -0.72681E-02 -0.72673E-02 3168 0.461E-01 0.146E+01
DAV: 5 -0.777639368928E+03 0.34229E+01 -0.43048E+00 3168 0.548E+00 0.780E+00
DAV: 6 -0.776951938281E+03 0.68743E+00 -0.54018E+00 3168 0.534E+00 0.241E+00
DAV: 7 -0.776959871435E+03 -0.79332E-02 -0.90277E-01 3168 0.237E+00 0.210E+00
DAV: 8 -0.776960148222E+03 -0.27679E-03 -0.12802E-01 3168 0.772E-01 0.121E+00
DAV: 9 -0.776955743988E+03 0.44042E-02 -0.35442E-02 3168 0.467E-01 0.643E-01
DAV: 10 -0.776954326439E+03 0.14175E-02 -0.43443E-02 3600 0.430E-01 0.543E-01
DAV: 11 -0.776951417902E+03 0.29085E-02 -0.35041E-02 3564 0.338E-01 0.275E-01
DAV: 12 -0.776950514730E+03 0.90317E-03 -0.64747E-03 3168 0.184E-01 0.130E-01
DAV: 13 -0.776949956302E+03 0.55843E-03 -0.10942E-03 3348 0.115E-01 0.793E-02
DAV: 14 -0.776949316048E+03 0.64025E-03 -0.13303E-03 4104 0.162E-01 0.559E-02
DAV: 15 -0.776949094734E+03 0.22131E-03 -0.91028E-04 3276 0.111E-01 0.438E-02
DAV: 16 -0.776949062479E+03 0.32255E-04 -0.33297E-04 3168 0.468E-02 0.337E-02
DAV: 17 -0.776949045303E+03 0.17175E-04 -0.41419E-05 3168 0.156E-02 0.211E-02
DAV: 18 -0.776949028587E+03 0.16717E-04 -0.19403E-05 2268 0.216E-02 0.800E-03
DAV: 19 -0.776949025760E+03 0.28267E-05 -0.21649E-05 2232 0.178E-02
2386 T= 525. E= -.76954891E+03 F= -.77694903E+03 E0= -.77698194E+03 EK= 0.74001E+01 SP= 0.00E+00 SK= 0.00E+00
2387 T= 504. E= -.76996312E+03 F= -.77706276E+03 E0= -.77706276E+03 EK= 0.70996E+01 SP= 0.00E+00 SK= 0.00E+00
2388 T= 500. E= -.76976593E+03 F= -.77680384E+03 E0= -.77680384E+03 EK= 0.70379E+01 SP= 0.00E+00 SK= 0.00E+00
2389 T= 503. E= -.76997629E+03 F= -.77706120E+03 E0= -.77706120E+03 EK= 0.70849E+01 SP= 0.00E+00 SK= 0.00E+00
2390 T= 482. E= -.77000110E+03 F= -.77679716E+03 E0= -.77679716E+03 EK= 0.67961E+01 SP= 0.00E+00 SK= 0.00E+00
2391 T= 522. E= -.76967557E+03 F= -.77703613E+03 E0= -.77703613E+03 EK= 0.73606E+01 SP= 0.00E+00 SK= 0.00E+00
2392 T= 561. E= -.76952501E+03 F= -.77742840E+03 E0= -.77742840E+03 EK= 0.79034E+01 SP= 0.00E+00 SK= 0.00E+00
2393 T= 553. E= -.76966831E+03 F= -.77746294E+03 E0= -.77746294E+03 EK= 0.77946E+01 SP= 0.00E+00 SK= 0.00E+00
2394 T= 540. E= -.77002675E+03 F= -.77763919E+03 E0= -.77763919E+03 EK= 0.76124E+01 SP= 0.00E+00 SK= 0.00E+00
2395 T= 547. E= -.76986682E+03 F= -.77757397E+03 E0= -.77757397E+03 EK= 0.77072E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753291246331E+03 0.23658E+02 -0.71513E+03 2592 0.175E+02
DAV: 2 -0.781882909190E+03 -0.28592E+02 -0.28578E+02 3168 0.306E+01
DAV: 3 -0.782203154826E+03 -0.32025E+00 -0.32019E+00 3168 0.341E+00
DAV: 4 -0.782211868657E+03 -0.87138E-02 -0.87129E-02 3168 0.506E-01 0.141E+01
DAV: 5 -0.778441781577E+03 0.37701E+01 -0.46048E+00 3132 0.556E+00 0.745E+00
DAV: 6 -0.777611664188E+03 0.83012E+00 -0.57883E+00 3168 0.560E+00 0.221E+00
DAV: 7 -0.777657798763E+03 -0.46135E-01 -0.10392E+00 3168 0.238E+00 0.200E+00
DAV: 8 -0.777647094542E+03 0.10704E-01 -0.10529E-01 2988 0.720E-01 0.124E+00
DAV: 9 -0.777655535788E+03 -0.84412E-02 -0.29290E-01 3492 0.851E-01 0.109E+00
DAV: 10 -0.777637615334E+03 0.17920E-01 -0.31363E-02 3348 0.493E-01 0.667E-01
DAV: 11 -0.777634359821E+03 0.32555E-02 -0.55797E-02 3204 0.517E-01 0.385E-01
DAV: 12 -0.777634501885E+03 -0.14206E-03 -0.27476E-02 3600 0.278E-01 0.306E-01
DAV: 13 -0.777633308467E+03 0.11934E-02 -0.31212E-03 3204 0.109E-01 0.116E-01
DAV: 14 -0.777633172166E+03 0.13630E-03 -0.11208E-03 3204 0.758E-02 0.585E-02
DAV: 15 -0.777633076677E+03 0.95488E-04 -0.37335E-04 3492 0.790E-02 0.348E-02
DAV: 16 -0.777633073286E+03 0.33915E-05 -0.28985E-04 3312 0.557E-02 0.652E-02
DAV: 17 -0.777633020138E+03 0.53148E-04 -0.26943E-04 3384 0.374E-02 0.134E-02
DAV: 18 -0.777633022038E+03 -0.18998E-05 -0.35572E-05 3132 0.157E-02
2396 T= 554. E= -.76982975E+03 F= -.77763302E+03 E0= -.77765086E+03 EK= 0.78033E+01 SP= 0.00E+00 SK= 0.00E+00
2397 T= 544. E= -.76966259E+03 F= -.77732814E+03 E0= -.77732814E+03 EK= 0.76656E+01 SP= 0.00E+00 SK= 0.00E+00
2398 T= 564. E= -.76930918E+03 F= -.77725266E+03 E0= -.77725266E+03 EK= 0.79435E+01 SP= 0.00E+00 SK= 0.00E+00
2399 T= 554. E= -.76938427E+03 F= -.77718814E+03 E0= -.77718814E+03 EK= 0.78039E+01 SP= 0.00E+00 SK= 0.00E+00
2400 T= 506. E= -.76972574E+03 F= -.77685825E+03 E0= -.77685825E+03 EK= 0.71325E+01 SP= 0.00E+00 SK= 0.00E+00
2401 T= 490. E= -.76986705E+03 F= -.77676642E+03 E0= -.77676642E+03 EK= 0.68994E+01 SP= 0.00E+00 SK= 0.00E+00
2402 T= 482. E= -.76952455E+03 F= -.77631839E+03 E0= -.77631839E+03 EK= 0.67938E+01 SP= 0.00E+00 SK= 0.00E+00
2403 T= 504. E= -.76944641E+03 F= -.77654065E+03 E0= -.77654065E+03 EK= 0.70942E+01 SP= 0.00E+00 SK= 0.00E+00
2404 T= 492. E= -.76943841E+03 F= -.77636982E+03 E0= -.77636982E+03 EK= 0.69314E+01 SP= 0.00E+00 SK= 0.00E+00
2405 T= 526. E= -.76932088E+03 F= -.77673696E+03 E0= -.77673696E+03 EK= 0.74161E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753536466011E+03 0.24097E+02 -0.72702E+03 2592 0.177E+02
DAV: 2 -0.781293341552E+03 -0.27757E+02 -0.27743E+02 3168 0.304E+01
DAV: 3 -0.781598382084E+03 -0.30504E+00 -0.30499E+00 3168 0.331E+00
DAV: 4 -0.781606595678E+03 -0.82136E-02 -0.82127E-02 3168 0.492E-01 0.147E+01
DAV: 5 -0.777522582224E+03 0.40840E+01 -0.50520E+00 3096 0.593E+00 0.767E+00
DAV: 6 -0.776641991707E+03 0.88059E+00 -0.52855E+00 3168 0.530E+00 0.226E+00
DAV: 7 -0.776694197455E+03 -0.52206E-01 -0.10267E+00 3168 0.218E+00 0.199E+00
DAV: 8 -0.776688074627E+03 0.61228E-02 -0.17540E-01 2916 0.753E-01 0.126E+00
DAV: 9 -0.776693406799E+03 -0.53322E-02 -0.15108E-01 3096 0.658E-01 0.853E-01
DAV: 10 -0.776681790796E+03 0.11616E-01 -0.67225E-02 3204 0.542E-01 0.305E-01
DAV: 11 -0.776681760751E+03 0.30045E-04 -0.21532E-02 3168 0.273E-01 0.201E-01
DAV: 12 -0.776681466658E+03 0.29409E-03 -0.37579E-03 3168 0.112E-01 0.793E-02
DAV: 13 -0.776681377489E+03 0.89169E-04 -0.32123E-04 3168 0.563E-02 0.467E-02
DAV: 14 -0.776681260789E+03 0.11670E-03 -0.20875E-04 3528 0.827E-02 0.224E-02
DAV: 15 -0.776681238220E+03 0.22570E-04 -0.20809E-04 3240 0.519E-02 0.165E-02
DAV: 16 -0.776681241494E+03 -0.32746E-05 -0.97012E-05 3168 0.246E-02
2406 T= 538. E= -.76909886E+03 F= -.77668124E+03 E0= -.77668929E+03 EK= 0.75824E+01 SP= 0.00E+00 SK= 0.00E+00
2407 T= 527. E= -.76929948E+03 F= -.77672447E+03 E0= -.77672447E+03 EK= 0.74250E+01 SP= 0.00E+00 SK= 0.00E+00
2408 T= 501. E= -.76865074E+03 F= -.77570577E+03 E0= -.77570577E+03 EK= 0.70550E+01 SP= 0.00E+00 SK= 0.00E+00
2409 T= 549. E= -.76824981E+03 F= -.77597800E+03 E0= -.77597800E+03 EK= 0.77282E+01 SP= 0.00E+00 SK= 0.00E+00
2410 T= 521. E= -.76790531E+03 F= -.77523889E+03 E0= -.77523889E+03 EK= 0.73336E+01 SP= 0.00E+00 SK= 0.00E+00
2411 T= 540. E= -.76802182E+03 F= -.77563510E+03 E0= -.77563510E+03 EK= 0.76133E+01 SP= 0.00E+00 SK= 0.00E+00
2412 T= 524. E= -.76839232E+03 F= -.77577705E+03 E0= -.77577705E+03 EK= 0.73847E+01 SP= 0.00E+00 SK= 0.00E+00
2413 T= 525. E= -.76840177E+03 F= -.77580469E+03 E0= -.77580469E+03 EK= 0.74029E+01 SP= 0.00E+00 SK= 0.00E+00
2414 T= 554. E= -.76831205E+03 F= -.77611798E+03 E0= -.77611798E+03 EK= 0.78059E+01 SP= 0.00E+00 SK= 0.00E+00
2415 T= 571. E= -.76847106E+03 F= -.77651397E+03 E0= -.77651397E+03 EK= 0.80429E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754178579296E+03 0.22503E+02 -0.68566E+03 2592 0.172E+02
DAV: 2 -0.780918131088E+03 -0.26740E+02 -0.26724E+02 3168 0.296E+01
DAV: 3 -0.781220048770E+03 -0.30192E+00 -0.30187E+00 3168 0.330E+00
DAV: 4 -0.781228207093E+03 -0.81583E-02 -0.81572E-02 3168 0.490E-01 0.143E+01
DAV: 5 -0.777334368826E+03 0.38938E+01 -0.53052E+00 3024 0.627E+00 0.738E+00
DAV: 6 -0.776570568166E+03 0.76380E+00 -0.53585E+00 3168 0.536E+00 0.260E+00
DAV: 7 -0.776619951281E+03 -0.49383E-01 -0.13777E+00 3168 0.228E+00 0.221E+00
DAV: 8 -0.776595832952E+03 0.24118E-01 -0.13764E-01 3348 0.873E-01 0.136E+00
DAV: 9 -0.776598301254E+03 -0.24683E-02 -0.15647E-01 3024 0.710E-01 0.925E-01
DAV: 10 -0.776589345982E+03 0.89553E-02 -0.50103E-02 3600 0.425E-01 0.376E-01
DAV: 11 -0.776588572559E+03 0.77342E-03 -0.19672E-02 3204 0.314E-01 0.218E-01
DAV: 12 -0.776588249202E+03 0.32336E-03 -0.74712E-03 3312 0.169E-01 0.127E-01
DAV: 13 -0.776588201303E+03 0.47900E-04 -0.99371E-04 3168 0.697E-02 0.731E-02
DAV: 14 -0.776588154069E+03 0.47234E-04 -0.46162E-04 3168 0.529E-02 0.496E-02
DAV: 15 -0.776588123630E+03 0.30439E-04 -0.49405E-04 3816 0.487E-02 0.376E-02
DAV: 16 -0.776588099891E+03 0.23739E-04 -0.17459E-04 3204 0.305E-02 0.135E-02
DAV: 17 -0.776588096727E+03 0.31637E-05 -0.42565E-05 2952 0.194E-02
2416 T= 576. E= -.76846684E+03 F= -.77658810E+03 E0= -.77661996E+03 EK= 0.81213E+01 SP= 0.00E+00 SK= 0.00E+00
2417 T= 588. E= -.76856314E+03 F= -.77685440E+03 E0= -.77685440E+03 EK= 0.82913E+01 SP= 0.00E+00 SK= 0.00E+00
2418 T= 578. E= -.76880504E+03 F= -.77695324E+03 E0= -.77695324E+03 EK= 0.81482E+01 SP= 0.00E+00 SK= 0.00E+00
2419 T= 556. E= -.76874957E+03 F= -.77658581E+03 E0= -.77658581E+03 EK= 0.78362E+01 SP= 0.00E+00 SK= 0.00E+00
2420 T= 509. E= -.76879256E+03 F= -.77595851E+03 E0= -.77595851E+03 EK= 0.71660E+01 SP= 0.00E+00 SK= 0.00E+00
2421 T= 516. E= -.76876139E+03 F= -.77602984E+03 E0= -.77602984E+03 EK= 0.72685E+01 SP= 0.00E+00 SK= 0.00E+00
2422 T= 547. E= -.76803777E+03 F= -.77574961E+03 E0= -.77574961E+03 EK= 0.77118E+01 SP= 0.00E+00 SK= 0.00E+00
2423 T= 568. E= -.76775651E+03 F= -.77576526E+03 E0= -.77576526E+03 EK= 0.80087E+01 SP= 0.00E+00 SK= 0.00E+00
2424 T= 560. E= -.76729563E+03 F= -.77518755E+03 E0= -.77518755E+03 EK= 0.78919E+01 SP= 0.00E+00 SK= 0.00E+00
2425 T= 566. E= -.76734999E+03 F= -.77532266E+03 E0= -.77532266E+03 EK= 0.79727E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750045552152E+03 0.26543E+02 -0.76735E+03 2592 0.182E+02
DAV: 2 -0.780197690146E+03 -0.30152E+02 -0.30136E+02 3168 0.313E+01
DAV: 3 -0.780520829249E+03 -0.32314E+00 -0.32308E+00 3168 0.338E+00
DAV: 4 -0.780529300458E+03 -0.84712E-02 -0.84701E-02 3168 0.499E-01 0.145E+01
DAV: 5 -0.776239967273E+03 0.42893E+01 -0.59240E+00 3096 0.660E+00 0.746E+00
DAV: 6 -0.775358610129E+03 0.88136E+00 -0.56257E+00 3168 0.563E+00 0.261E+00
DAV: 7 -0.775369854489E+03 -0.11244E-01 -0.10783E+00 3024 0.263E+00 0.187E+00
DAV: 8 -0.775365377737E+03 0.44768E-02 -0.20309E-01 3168 0.903E-01 0.107E+00
DAV: 9 -0.775365432281E+03 -0.54544E-04 -0.15157E-01 3852 0.692E-01 0.833E-01
DAV: 10 -0.775356183375E+03 0.92489E-02 -0.48022E-02 3564 0.463E-01 0.412E-01
DAV: 11 -0.775354339937E+03 0.18434E-02 -0.19339E-02 3492 0.268E-01 0.160E-01
DAV: 12 -0.775354072530E+03 0.26741E-03 -0.33299E-03 3240 0.180E-01 0.108E-01
DAV: 13 -0.775354004224E+03 0.68306E-04 -0.14568E-03 3168 0.100E-01 0.801E-02
DAV: 14 -0.775353910275E+03 0.93949E-04 -0.27748E-04 3168 0.521E-02 0.521E-02
DAV: 15 -0.775353739785E+03 0.17049E-03 -0.13637E-04 3996 0.732E-02 0.280E-02
DAV: 16 -0.775353635652E+03 0.10413E-03 -0.12646E-04 3564 0.597E-02 0.284E-02
DAV: 17 -0.775353591047E+03 0.44605E-04 -0.92265E-05 3132 0.318E-02 0.294E-02
DAV: 18 -0.775353518383E+03 0.72664E-04 0.13328E-05 3096 0.315E-02 0.279E-02
DAV: 19 -0.775353352951E+03 0.16543E-03 0.33439E-05 3960 0.717E-02 0.268E-02
DAV: 20 -0.775353091697E+03 0.26125E-03 -0.27649E-05 4320 0.146E-01 0.204E-02
DAV: 21 -0.775353062993E+03 0.28704E-04 -0.49978E-04 3564 0.110E-01 0.237E-02
DAV: 22 -0.775353085384E+03 -0.22391E-04 -0.23321E-04 3276 0.472E-02 0.208E-02
DAV: 23 -0.775353086462E+03 -0.10783E-05 -0.27878E-05 2772 0.960E-03
2426 T= 569. E= -.76734231E+03 F= -.77535309E+03 E0= -.77538096E+03 EK= 0.80108E+01 SP= 0.00E+00 SK= 0.00E+00
2427 T= 583. E= -.76762154E+03 F= -.77584194E+03 E0= -.77584194E+03 EK= 0.82204E+01 SP= 0.00E+00 SK= 0.00E+00
2428 T= 576. E= -.76775864E+03 F= -.77586887E+03 E0= -.77586887E+03 EK= 0.81102E+01 SP= 0.00E+00 SK= 0.00E+00
2429 T= 585. E= -.76804047E+03 F= -.77628720E+03 E0= -.77628720E+03 EK= 0.82467E+01 SP= 0.00E+00 SK= 0.00E+00
2430 T= 592. E= -.76772179E+03 F= -.77606575E+03 E0= -.77606575E+03 EK= 0.83440E+01 SP= 0.00E+00 SK= 0.00E+00
2431 T= 600. E= -.76753935E+03 F= -.77599203E+03 E0= -.77599203E+03 EK= 0.84527E+01 SP= 0.00E+00 SK= 0.00E+00
2432 T= 581. E= -.76732656E+03 F= -.77550549E+03 E0= -.77550549E+03 EK= 0.81789E+01 SP= 0.00E+00 SK= 0.00E+00
2433 T= 598. E= -.76744643E+03 F= -.77586786E+03 E0= -.77586786E+03 EK= 0.84214E+01 SP= 0.00E+00 SK= 0.00E+00
2434 T= 588. E= -.76772710E+03 F= -.77601861E+03 E0= -.77601861E+03 EK= 0.82915E+01 SP= 0.00E+00 SK= 0.00E+00
2435 T= 560. E= -.76813677E+03 F= -.77602253E+03 E0= -.77602253E+03 EK= 0.78858E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750285016726E+03 0.25068E+02 -0.77812E+03 2592 0.183E+02
DAV: 2 -0.782361557556E+03 -0.32077E+02 -0.32058E+02 3168 0.326E+01
DAV: 3 -0.782709441465E+03 -0.34788E+00 -0.34782E+00 3132 0.356E+00
DAV: 4 -0.782718354822E+03 -0.89134E-02 -0.89121E-02 3132 0.522E-01 0.156E+01
DAV: 5 -0.777938190378E+03 0.47802E+01 -0.64415E+00 3024 0.652E+00 0.824E+00
DAV: 6 -0.776867668980E+03 0.10705E+01 -0.59047E+00 3168 0.606E+00 0.260E+00
DAV: 7 -0.776932292652E+03 -0.64624E-01 -0.13562E+00 3168 0.264E+00 0.216E+00
DAV: 8 -0.776918605577E+03 0.13687E-01 -0.10197E-01 3168 0.707E-01 0.135E+00
DAV: 9 -0.776907540721E+03 0.11065E-01 -0.56320E-02 3132 0.649E-01 0.671E-01
DAV: 10 -0.776902466499E+03 0.50742E-02 -0.17557E-02 3312 0.436E-01 0.285E-01
DAV: 11 -0.776901486956E+03 0.97954E-03 -0.11749E-02 3168 0.284E-01 0.148E-01
DAV: 12 -0.776901268681E+03 0.21827E-03 -0.19651E-03 3204 0.118E-01 0.101E-01
DAV: 13 -0.776901027719E+03 0.24096E-03 -0.45787E-04 3600 0.811E-02 0.615E-02
DAV: 14 -0.776900820738E+03 0.20698E-03 -0.41014E-04 3636 0.842E-02 0.396E-02
DAV: 15 -0.776900747800E+03 0.72939E-04 -0.25179E-04 3348 0.585E-02 0.235E-02
DAV: 16 -0.776900737442E+03 0.10358E-04 -0.13135E-04 3168 0.335E-02 0.163E-02
DAV: 17 -0.776900732118E+03 0.53241E-05 -0.17712E-05 2448 0.131E-02
2436 T= 587. E= -.76863301E+03 F= -.77690073E+03 E0= -.77692867E+03 EK= 0.82677E+01 SP= 0.00E+00 SK= 0.00E+00
2437 T= 601. E= -.76808286E+03 F= -.77654388E+03 E0= -.77654388E+03 EK= 0.84610E+01 SP= 0.00E+00 SK= 0.00E+00
2438 T= 613. E= -.76839138E+03 F= -.77702621E+03 E0= -.77702621E+03 EK= 0.86348E+01 SP= 0.00E+00 SK= 0.00E+00
2439 T= 593. E= -.76844733E+03 F= -.77680729E+03 E0= -.77680729E+03 EK= 0.83600E+01 SP= 0.00E+00 SK= 0.00E+00
2440 T= 592. E= -.76897542E+03 F= -.77731796E+03 E0= -.77731796E+03 EK= 0.83425E+01 SP= 0.00E+00 SK= 0.00E+00
2441 T= 583. E= -.76899812E+03 F= -.77720777E+03 E0= -.77720777E+03 EK= 0.82096E+01 SP= 0.00E+00 SK= 0.00E+00
2442 T= 615. E= -.76889170E+03 F= -.77755355E+03 E0= -.77755355E+03 EK= 0.86618E+01 SP= 0.00E+00 SK= 0.00E+00
2443 T= 603. E= -.76910068E+03 F= -.77759754E+03 E0= -.77759754E+03 EK= 0.84969E+01 SP= 0.00E+00 SK= 0.00E+00
2444 T= 595. E= -.76945945E+03 F= -.77784362E+03 E0= -.77784362E+03 EK= 0.83842E+01 SP= 0.00E+00 SK= 0.00E+00
2445 T= 538. E= -.76958675E+03 F= -.77716454E+03 E0= -.77716454E+03 EK= 0.75778E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751515145762E+03 0.25386E+02 -0.77703E+03 2592 0.182E+02
DAV: 2 -0.782483825589E+03 -0.30969E+02 -0.30952E+02 3168 0.319E+01
DAV: 3 -0.782824106581E+03 -0.34028E+00 -0.34022E+00 3168 0.350E+00
DAV: 4 -0.782833110376E+03 -0.90038E-02 -0.90028E-02 3168 0.518E-01 0.156E+01
DAV: 5 -0.778258038125E+03 0.45751E+01 -0.53185E+00 3132 0.602E+00 0.823E+00
DAV: 6 -0.777216217705E+03 0.10418E+01 -0.61484E+00 3168 0.583E+00 0.227E+00
DAV: 7 -0.777282604754E+03 -0.66387E-01 -0.11740E+00 3132 0.257E+00 0.194E+00
DAV: 8 -0.777280035269E+03 0.25695E-02 -0.93160E-02 3168 0.739E-01 0.105E+00
DAV: 9 -0.777273208783E+03 0.68265E-02 -0.37765E-02 3168 0.466E-01 0.401E-01
DAV: 10 -0.777271534096E+03 0.16747E-02 -0.10467E-02 3564 0.367E-01 0.223E-01
DAV: 11 -0.777271573497E+03 -0.39400E-04 -0.86428E-03 3096 0.218E-01 0.139E-01
DAV: 12 -0.777271409640E+03 0.16386E-03 -0.94706E-04 3168 0.674E-02 0.779E-02
DAV: 13 -0.777271255608E+03 0.15403E-03 -0.40535E-04 3168 0.687E-02 0.321E-02
DAV: 14 -0.777271177346E+03 0.78262E-04 -0.20535E-04 3384 0.736E-02 0.260E-02
DAV: 15 -0.777271179332E+03 -0.19861E-05 -0.17755E-04 3132 0.318E-02 0.133E-02
DAV: 16 -0.777271179282E+03 0.50597E-07 -0.13830E-05 1944 0.790E-03
2446 T= 529. E= -.76982302E+03 F= -.77727118E+03 E0= -.77727544E+03 EK= 0.74482E+01 SP= 0.00E+00 SK= 0.00E+00
2447 T= 549. E= -.76935244E+03 F= -.77708965E+03 E0= -.77708965E+03 EK= 0.77372E+01 SP= 0.00E+00 SK= 0.00E+00
2448 T= 519. E= -.76988482E+03 F= -.77719430E+03 E0= -.77719430E+03 EK= 0.73095E+01 SP= 0.00E+00 SK= 0.00E+00
2449 T= 510. E= -.76992258E+03 F= -.77710661E+03 E0= -.77710661E+03 EK= 0.71840E+01 SP= 0.00E+00 SK= 0.00E+00
2450 T= 548. E= -.76929766E+03 F= -.77702313E+03 E0= -.77702313E+03 EK= 0.77255E+01 SP= 0.00E+00 SK= 0.00E+00
2451 T= 596. E= -.76915493E+03 F= -.77754871E+03 E0= -.77754871E+03 EK= 0.83938E+01 SP= 0.00E+00 SK= 0.00E+00
2452 T= 561. E= -.76895387E+03 F= -.77685532E+03 E0= -.77685532E+03 EK= 0.79014E+01 SP= 0.00E+00 SK= 0.00E+00
2453 T= 551. E= -.76925944E+03 F= -.77702197E+03 E0= -.77702197E+03 EK= 0.77625E+01 SP= 0.00E+00 SK= 0.00E+00
2454 T= 498. E= -.76943884E+03 F= -.77645923E+03 E0= -.77645923E+03 EK= 0.70204E+01 SP= 0.00E+00 SK= 0.00E+00
2455 T= 486. E= -.76975734E+03 F= -.77661167E+03 E0= -.77661167E+03 EK= 0.68543E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752450071830E+03 0.24821E+02 -0.73328E+03 2592 0.178E+02
DAV: 2 -0.781970090538E+03 -0.29520E+02 -0.29505E+02 3204 0.312E+01
DAV: 3 -0.782253045411E+03 -0.28295E+00 -0.28290E+00 3132 0.308E+00
DAV: 4 -0.782260784787E+03 -0.77394E-02 -0.77385E-02 3168 0.470E-01 0.155E+01
DAV: 5 -0.777889464514E+03 0.43713E+01 -0.51163E+00 3060 0.618E+00 0.824E+00
DAV: 6 -0.776950229875E+03 0.93923E+00 -0.64429E+00 3168 0.630E+00 0.230E+00
DAV: 7 -0.777018189840E+03 -0.67960E-01 -0.12749E+00 3168 0.248E+00 0.226E+00
DAV: 8 -0.777009772378E+03 0.84175E-02 -0.10374E-01 3168 0.655E-01 0.153E+00
DAV: 9 -0.777005638560E+03 0.41338E-02 -0.63946E-02 3168 0.529E-01 0.783E-01
DAV: 10 -0.776998924244E+03 0.67143E-02 -0.37939E-02 3240 0.440E-01 0.355E-01
DAV: 11 -0.776997586081E+03 0.13382E-02 -0.17898E-02 3276 0.327E-01 0.238E-01
DAV: 12 -0.776997236196E+03 0.34988E-03 -0.56087E-03 3132 0.165E-01 0.128E-01
DAV: 13 -0.776997047893E+03 0.18830E-03 -0.10772E-03 3348 0.816E-02 0.800E-02
DAV: 14 -0.776996722588E+03 0.32530E-03 -0.50047E-04 3456 0.967E-02 0.434E-02
DAV: 15 -0.776996570674E+03 0.15191E-03 -0.62164E-04 3816 0.103E-01 0.230E-02
DAV: 16 -0.776996576630E+03 -0.59561E-05 -0.30534E-04 3168 0.408E-02 0.213E-02
DAV: 17 -0.776996570769E+03 0.58612E-05 -0.20397E-05 2196 0.993E-03
2456 T= 495. E= -.77001528E+03 F= -.77699657E+03 E0= -.77702307E+03 EK= 0.69813E+01 SP= 0.00E+00 SK= 0.00E+00
2457 T= 496. E= -.77022133E+03 F= -.77720785E+03 E0= -.77720785E+03 EK= 0.69865E+01 SP= 0.00E+00 SK= 0.00E+00
2458 T= 501. E= -.77035343E+03 F= -.77740576E+03 E0= -.77740576E+03 EK= 0.70523E+01 SP= 0.00E+00 SK= 0.00E+00
2459 T= 489. E= -.77016359E+03 F= -.77705642E+03 E0= -.77705642E+03 EK= 0.68928E+01 SP= 0.00E+00 SK= 0.00E+00
2460 T= 484. E= -.76996742E+03 F= -.77678257E+03 E0= -.77678257E+03 EK= 0.68152E+01 SP= 0.00E+00 SK= 0.00E+00
2461 T= 510. E= -.76983081E+03 F= -.77702199E+03 E0= -.77702199E+03 EK= 0.71912E+01 SP= 0.00E+00 SK= 0.00E+00
2462 T= 556. E= -.76969591E+03 F= -.77752807E+03 E0= -.77752807E+03 EK= 0.78322E+01 SP= 0.00E+00 SK= 0.00E+00
2463 T= 605. E= -.76942367E+03 F= -.77795348E+03 E0= -.77795348E+03 EK= 0.85298E+01 SP= 0.00E+00 SK= 0.00E+00
2464 T= 616. E= -.76905270E+03 F= -.77772496E+03 E0= -.77772496E+03 EK= 0.86723E+01 SP= 0.00E+00 SK= 0.00E+00
2465 T= 579. E= -.76910949E+03 F= -.77726767E+03 E0= -.77726767E+03 EK= 0.81582E+01 SP= 0.00E+00 SK= 0.00E+00
2466 T= 554. E= -.76920276E+03 F= -.77701205E+03 E0= -.77701205E+03 EK= 0.78093E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745557654014E+03 0.31439E+02 -0.82013E+03 2592 0.188E+02
DAV: 2 -0.781649329943E+03 -0.36092E+02 -0.36066E+02 3168 0.344E+01
DAV: 3 -0.782040300836E+03 -0.39097E+00 -0.39091E+00 3132 0.380E+00
DAV: 4 -0.782049643604E+03 -0.93428E-02 -0.93419E-02 3168 0.531E-01 0.158E+01
DAV: 5 -0.777055039885E+03 0.49946E+01 -0.62436E+00 3096 0.678E+00 0.823E+00
DAV: 6 -0.775947209017E+03 0.11078E+01 -0.63947E+00 3168 0.612E+00 0.253E+00
DAV: 7 -0.776005923789E+03 -0.58715E-01 -0.11869E+00 3168 0.263E+00 0.202E+00
DAV: 8 -0.776004077603E+03 0.18462E-02 -0.12096E-01 3168 0.774E-01 0.983E-01
DAV: 9 -0.775999335564E+03 0.47420E-02 -0.23748E-02 3168 0.381E-01 0.413E-01
DAV: 10 -0.775997986899E+03 0.13487E-02 -0.66568E-03 3276 0.320E-01 0.154E-01
DAV: 11 -0.775998111331E+03 -0.12443E-03 -0.60045E-03 3168 0.188E-01 0.116E-01
DAV: 12 -0.775998022738E+03 0.88593E-04 -0.49640E-04 3168 0.521E-02 0.789E-02
DAV: 13 -0.775997906403E+03 0.11634E-03 -0.21839E-04 3168 0.526E-02 0.327E-02
DAV: 14 -0.775997845238E+03 0.61165E-04 -0.22964E-04 3240 0.711E-02 0.358E-02
DAV: 15 -0.775997842074E+03 0.31638E-05 -0.16208E-04 3168 0.315E-02 0.175E-02
DAV: 16 -0.775997840586E+03 0.14886E-05 -0.21839E-05 2196 0.108E-02
2467 T= 490. E= -.76909262E+03 F= -.77599784E+03 E0= -.77600171E+03 EK= 0.69052E+01 SP= 0.00E+00 SK= 0.00E+00
2468 T= 543. E= -.76869224E+03 F= -.77633673E+03 E0= -.77633673E+03 EK= 0.76445E+01 SP= 0.00E+00 SK= 0.00E+00
2469 T= 571. E= -.76799646E+03 F= -.77604519E+03 E0= -.77604519E+03 EK= 0.80487E+01 SP= 0.00E+00 SK= 0.00E+00
2470 T= 587. E= -.76800647E+03 F= -.77628298E+03 E0= -.77628298E+03 EK= 0.82765E+01 SP= 0.00E+00 SK= 0.00E+00
2471 T= 544. E= -.76873723E+03 F= -.77639533E+03 E0= -.77639533E+03 EK= 0.76581E+01 SP= 0.00E+00 SK= 0.00E+00
2472 T= 547. E= -.76915082E+03 F= -.77685985E+03 E0= -.77685985E+03 EK= 0.77090E+01 SP= 0.00E+00 SK= 0.00E+00
2473 T= 546. E= -.76893471E+03 F= -.77662541E+03 E0= -.77662541E+03 EK= 0.76907E+01 SP= 0.00E+00 SK= 0.00E+00
2474 T= 536. E= -.76879205E+03 F= -.77633970E+03 E0= -.77633970E+03 EK= 0.75477E+01 SP= 0.00E+00 SK= 0.00E+00
2475 T= 540. E= -.76898845E+03 F= -.77659722E+03 E0= -.77659722E+03 EK= 0.76088E+01 SP= 0.00E+00 SK= 0.00E+00
2476 T= 538. E= -.76893458E+03 F= -.77651270E+03 E0= -.77651270E+03 EK= 0.75781E+01 SP= 0.00E+00 SK= 0.00E+00
2477 T= 535. E= -.76897056E+03 F= -.77651192E+03 E0= -.77651192E+03 EK= 0.75414E+01 SP= 0.00E+00 SK= 0.00E+00
2478 T= 489. E= -.76944121E+03 F= -.77633630E+03 E0= -.77633630E+03 EK= 0.68951E+01 SP= 0.00E+00 SK= 0.00E+00
2479 T= 504. E= -.76969768E+03 F= -.77680007E+03 E0= -.77680007E+03 EK= 0.71024E+01 SP= 0.00E+00 SK= 0.00E+00
2480 T= 509. E= -.76905341E+03 F= -.77621876E+03 E0= -.77621876E+03 EK= 0.71653E+01 SP= 0.00E+00 SK= 0.00E+00
2481 T= 507. E= -.76948410E+03 F= -.77663176E+03 E0= -.77663176E+03 EK= 0.71477E+01 SP= 0.00E+00 SK= 0.00E+00
2482 T= 487. E= -.76957158E+03 F= -.77644007E+03 E0= -.77644007E+03 EK= 0.68685E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722840068766E+03 0.53158E+02 -0.11516E+04 2592 0.222E+02
DAV: 2 -0.782501283184E+03 -0.59661E+02 -0.59623E+02 3024 0.438E+01
DAV: 3 -0.783231606156E+03 -0.73032E+00 -0.73019E+00 3168 0.520E+00
DAV: 4 -0.783249482642E+03 -0.17876E-01 -0.17874E-01 3060 0.743E-01 0.157E+01
DAV: 5 -0.778294600560E+03 0.49549E+01 -0.60840E+00 3168 0.638E+00 0.841E+00
DAV: 6 -0.777214377272E+03 0.10802E+01 -0.67387E+00 3168 0.604E+00 0.246E+00
DAV: 7 -0.777293671153E+03 -0.79294E-01 -0.12463E+00 3168 0.251E+00 0.183E+00
DAV: 8 -0.777292757168E+03 0.91398E-03 -0.11175E-01 3168 0.684E-01 0.103E+00
DAV: 9 -0.777289793471E+03 0.29637E-02 -0.40784E-02 3168 0.442E-01 0.457E-01
DAV: 10 -0.777287695862E+03 0.20976E-02 -0.14418E-02 3312 0.320E-01 0.149E-01
DAV: 11 -0.777287747165E+03 -0.51303E-04 -0.55624E-03 3168 0.186E-01 0.112E-01
DAV: 12 -0.777287759198E+03 -0.12033E-04 -0.75797E-04 3168 0.562E-02 0.725E-02
DAV: 13 -0.777287699979E+03 0.59219E-04 -0.16904E-04 3168 0.386E-02 0.338E-02
DAV: 14 -0.777287660049E+03 0.39930E-04 -0.15977E-04 3276 0.552E-02 0.228E-02
DAV: 15 -0.777287652424E+03 0.76245E-05 -0.98917E-05 3132 0.314E-02
2483 T= 528. E= -.76985299E+03 F= -.77728765E+03 E0= -.77730612E+03 EK= 0.74347E+01 SP= 0.00E+00 SK= 0.00E+00
2484 T= 509. E= -.76910400E+03 F= -.77627804E+03 E0= -.77627804E+03 EK= 0.71740E+01 SP= 0.00E+00 SK= 0.00E+00
2485 T= 509. E= -.76954802E+03 F= -.77672269E+03 E0= -.77672269E+03 EK= 0.71747E+01 SP= 0.00E+00 SK= 0.00E+00
2486 T= 479. E= -.76965422E+03 F= -.77640118E+03 E0= -.77640118E+03 EK= 0.67470E+01 SP= 0.00E+00 SK= 0.00E+00
2487 T= 511. E= -.76951697E+03 F= -.77671684E+03 E0= -.77671684E+03 EK= 0.71999E+01 SP= 0.00E+00 SK= 0.00E+00
2488 T= 516. E= -.76936272E+03 F= -.77663181E+03 E0= -.77663181E+03 EK= 0.72691E+01 SP= 0.00E+00 SK= 0.00E+00
2489 T= 531. E= -.76913122E+03 F= -.77661176E+03 E0= -.77661176E+03 EK= 0.74805E+01 SP= 0.00E+00 SK= 0.00E+00
2490 T= 523. E= -.76889783E+03 F= -.77626550E+03 E0= -.77626550E+03 EK= 0.73677E+01 SP= 0.00E+00 SK= 0.00E+00
2491 T= 538. E= -.76889199E+03 F= -.77646974E+03 E0= -.77646974E+03 EK= 0.75778E+01 SP= 0.00E+00 SK= 0.00E+00
2492 T= 570. E= -.76896139E+03 F= -.77699326E+03 E0= -.77699326E+03 EK= 0.80319E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.759069339217E+03 0.18218E+02 -0.59449E+03 2592 0.159E+02
DAV: 2 -0.781342779525E+03 -0.22273E+02 -0.22264E+02 3168 0.271E+01
DAV: 3 -0.781588005517E+03 -0.24523E+00 -0.24519E+00 3168 0.295E+00
DAV: 4 -0.781594614856E+03 -0.66093E-02 -0.66085E-02 3168 0.440E-01 0.143E+01
DAV: 5 -0.777788798874E+03 0.38058E+01 -0.49844E+00 3132 0.580E+00 0.748E+00
DAV: 6 -0.776970206008E+03 0.81859E+00 -0.52868E+00 3168 0.539E+00 0.228E+00
DAV: 7 -0.777011435725E+03 -0.41230E-01 -0.94922E-01 3168 0.226E+00 0.199E+00
DAV: 8 -0.777000015933E+03 0.11420E-01 -0.89088E-02 3168 0.655E-01 0.125E+00
DAV: 9 -0.776990221071E+03 0.97949E-02 -0.75110E-02 3168 0.544E-01 0.652E-01
DAV: 10 -0.776985040611E+03 0.51805E-02 -0.36015E-02 3420 0.413E-01 0.310E-01
DAV: 11 -0.776983801343E+03 0.12393E-02 -0.17615E-02 3384 0.299E-01 0.249E-01
DAV: 12 -0.776983305066E+03 0.49628E-03 -0.12221E-02 3168 0.198E-01 0.135E-01
DAV: 13 -0.776982868844E+03 0.43622E-03 -0.13268E-03 3168 0.986E-02 0.830E-02
DAV: 14 -0.776982517169E+03 0.35168E-03 -0.15581E-03 3564 0.127E-01 0.728E-02
DAV: 15 -0.776982324462E+03 0.19271E-03 -0.58314E-04 3564 0.943E-02 0.372E-02
DAV: 16 -0.776982298401E+03 0.26061E-04 -0.37024E-04 3168 0.573E-02 0.212E-02
DAV: 17 -0.776982289499E+03 0.89024E-05 -0.72377E-05 3168 0.244E-02
2493 T= 544. E= -.76931986E+03 F= -.77698229E+03 E0= -.77699960E+03 EK= 0.76624E+01 SP= 0.00E+00 SK= 0.00E+00
2494 T= 556. E= -.76906610E+03 F= -.77689302E+03 E0= -.77689302E+03 EK= 0.78269E+01 SP= 0.00E+00 SK= 0.00E+00
2495 T= 513. E= -.76928148E+03 F= -.77651533E+03 E0= -.77651533E+03 EK= 0.72339E+01 SP= 0.00E+00 SK= 0.00E+00
2496 T= 499. E= -.76949324E+03 F= -.77652081E+03 E0= -.77652081E+03 EK= 0.70276E+01 SP= 0.00E+00 SK= 0.00E+00
2497 T= 505. E= -.76923004E+03 F= -.77634193E+03 E0= -.77634193E+03 EK= 0.71119E+01 SP= 0.00E+00 SK= 0.00E+00
2498 T= 565. E= -.76926614E+03 F= -.77722559E+03 E0= -.77722559E+03 EK= 0.79595E+01 SP= 0.00E+00 SK= 0.00E+00
2499 T= 601. E= -.76890150E+03 F= -.77736607E+03 E0= -.77736607E+03 EK= 0.84646E+01 SP= 0.00E+00 SK= 0.00E+00
2500 T= 617. E= -.76917650E+03 F= -.77787568E+03 E0= -.77787568E+03 EK= 0.86992E+01 SP= 0.00E+00 SK= 0.00E+00
2501 T= 598. E= -.76903426E+03 F= -.77745434E+03 E0= -.77745434E+03 EK= 0.84201E+01 SP= 0.00E+00 SK= 0.00E+00
2502 T= 605. E= -.76887207E+03 F= -.77739758E+03 E0= -.77739758E+03 EK= 0.85255E+01 SP= 0.00E+00 SK= 0.00E+00
2503 T= 537. E= -.76917312E+03 F= -.77673472E+03 E0= -.77673472E+03 EK= 0.75616E+01 SP= 0.00E+00 SK= 0.00E+00
2504 T= 549. E= -.76930205E+03 F= -.77703236E+03 E0= -.77703236E+03 EK= 0.77303E+01 SP= 0.00E+00 SK= 0.00E+00
2505 T= 532. E= -.76901632E+03 F= -.77650754E+03 E0= -.77650754E+03 EK= 0.74912E+01 SP= 0.00E+00 SK= 0.00E+00
2506 T= 561. E= -.76916615E+03 F= -.77707187E+03 E0= -.77707187E+03 EK= 0.79057E+01 SP= 0.00E+00 SK= 0.00E+00
2507 T= 538. E= -.76925220E+03 F= -.77683628E+03 E0= -.77683628E+03 EK= 0.75841E+01 SP= 0.00E+00 SK= 0.00E+00
2508 T= 560. E= -.76941684E+03 F= -.77730914E+03 E0= -.77730914E+03 EK= 0.78923E+01 SP= 0.00E+00 SK= 0.00E+00
2509 T= 542. E= -.76891349E+03 F= -.77655603E+03 E0= -.77655603E+03 EK= 0.76425E+01 SP= 0.00E+00 SK= 0.00E+00
2510 T= 540. E= -.76961433E+03 F= -.77722947E+03 E0= -.77722947E+03 EK= 0.76151E+01 SP= 0.00E+00 SK= 0.00E+00
2511 T= 502. E= -.76975855E+03 F= -.77682701E+03 E0= -.77682701E+03 EK= 0.70685E+01 SP= 0.00E+00 SK= 0.00E+00
2512 T= 539. E= -.76950104E+03 F= -.77709129E+03 E0= -.77709129E+03 EK= 0.75902E+01 SP= 0.00E+00 SK= 0.00E+00
2513 T= 566. E= -.76991742E+03 F= -.77789817E+03 E0= -.77789817E+03 EK= 0.79808E+01 SP= 0.00E+00 SK= 0.00E+00
2514 T= 547. E= -.76953755E+03 F= -.77724099E+03 E0= -.77724099E+03 EK= 0.77034E+01 SP= 0.00E+00 SK= 0.00E+00
2515 T= 571. E= -.76959243E+03 F= -.77763760E+03 E0= -.77763760E+03 EK= 0.80452E+01 SP= 0.00E+00 SK= 0.00E+00
2516 T= 544. E= -.76951420E+03 F= -.77718330E+03 E0= -.77718330E+03 EK= 0.76691E+01 SP= 0.00E+00 SK= 0.00E+00
2517 T= 562. E= -.76926104E+03 F= -.77717742E+03 E0= -.77717742E+03 EK= 0.79164E+01 SP= 0.00E+00 SK= 0.00E+00
2518 T= 509. E= -.76987332E+03 F= -.77704134E+03 E0= -.77704134E+03 EK= 0.71680E+01 SP= 0.00E+00 SK= 0.00E+00
2519 T= 477. E= -.77067289E+03 F= -.77739822E+03 E0= -.77739822E+03 EK= 0.67253E+01 SP= 0.00E+00 SK= 0.00E+00
2520 T= 460. E= -.77076589E+03 F= -.77724526E+03 E0= -.77724526E+03 EK= 0.64794E+01 SP= 0.00E+00 SK= 0.00E+00
2521 T= 520. E= -.77074582E+03 F= -.77807355E+03 E0= -.77807355E+03 EK= 0.73277E+01 SP= 0.00E+00 SK= 0.00E+00
2522 T= 546. E= -.77053760E+03 F= -.77823434E+03 E0= -.77823434E+03 EK= 0.76967E+01 SP= 0.00E+00 SK= 0.00E+00
2523 T= 554. E= -.77062172E+03 F= -.77843271E+03 E0= -.77843271E+03 EK= 0.78110E+01 SP= 0.00E+00 SK= 0.00E+00
2524 T= 546. E= -.77021669E+03 F= -.77791580E+03 E0= -.77791580E+03 EK= 0.76991E+01 SP= 0.00E+00 SK= 0.00E+00
2525 T= 498. E= -.77038009E+03 F= -.77739900E+03 E0= -.77739900E+03 EK= 0.70189E+01 SP= 0.00E+00 SK= 0.00E+00
2526 T= 475. E= -.77037897E+03 F= -.77706925E+03 E0= -.77706925E+03 EK= 0.66903E+01 SP= 0.00E+00 SK= 0.00E+00
2527 T= 477. E= -.77025349E+03 F= -.77697484E+03 E0= -.77697484E+03 EK= 0.67214E+01 SP= 0.00E+00 SK= 0.00E+00
2528 T= 533. E= -.77007636E+03 F= -.77758580E+03 E0= -.77758580E+03 EK= 0.75094E+01 SP= 0.00E+00 SK= 0.00E+00
2529 T= 551. E= -.76993099E+03 F= -.77769204E+03 E0= -.77769204E+03 EK= 0.77611E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.671317944039E+03 0.10566E+03 -0.18275E+04 2592 0.277E+02
DAV: 2 -0.785735593211E+03 -0.11442E+03 -0.11431E+03 3024 0.610E+01
DAV: 3 -0.787143053110E+03 -0.14075E+01 -0.14070E+01 3168 0.727E+00
DAV: 4 -0.787168043128E+03 -0.24990E-01 -0.24987E-01 3024 0.940E-01 0.199E+01
DAV: 5 -0.779553909631E+03 0.76141E+01 -0.98137E+00 3168 0.799E+00 0.107E+01
DAV: 6 -0.778064639186E+03 0.14893E+01 -0.95551E+00 3168 0.710E+00 0.342E+00
DAV: 7 -0.778194963023E+03 -0.13032E+00 -0.20674E+00 3168 0.306E+00 0.256E+00
DAV: 8 -0.778176282075E+03 0.18681E-01 -0.25198E-01 3384 0.106E+00 0.157E+00
DAV: 9 -0.778181321531E+03 -0.50395E-02 -0.12895E-01 2880 0.787E-01 0.898E-01
DAV: 10 -0.778177527745E+03 0.37938E-02 -0.10991E-01 3888 0.490E-01 0.450E-01
DAV: 11 -0.778174807635E+03 0.27201E-02 -0.21840E-02 3312 0.345E-01 0.158E-01
DAV: 12 -0.778175002783E+03 -0.19515E-03 -0.48120E-03 3168 0.151E-01 0.104E-01
DAV: 13 -0.778175002762E+03 0.20686E-07 -0.51692E-04 3168 0.511E-02 0.630E-02
DAV: 14 -0.778175001714E+03 0.10483E-05 -0.25944E-04 3168 0.514E-02 0.253E-02
DAV: 15 -0.778174994627E+03 0.70873E-05 -0.10513E-04 3456 0.344E-02 0.159E-02
DAV: 16 -0.778174991380E+03 0.32473E-05 -0.48270E-05 3024 0.185E-02
2530 T= 562. E= -.77025077E+03 F= -.77817499E+03 E0= -.77821307E+03 EK= 0.79242E+01 SP= 0.00E+00 SK= 0.00E+00
2531 T= 536. E= -.76990773E+03 F= -.77745475E+03 E0= -.77745475E+03 EK= 0.75470E+01 SP= 0.00E+00 SK= 0.00E+00
2532 T= 556. E= -.76998827E+03 F= -.77782092E+03 E0= -.77782092E+03 EK= 0.78327E+01 SP= 0.00E+00 SK= 0.00E+00
2533 T= 554. E= -.76952748E+03 F= -.77733044E+03 E0= -.77733044E+03 EK= 0.78030E+01 SP= 0.00E+00 SK= 0.00E+00
2534 T= 584. E= -.76922199E+03 F= -.77745552E+03 E0= -.77745552E+03 EK= 0.82335E+01 SP= 0.00E+00 SK= 0.00E+00
2535 T= 592. E= -.76907194E+03 F= -.77741028E+03 E0= -.77741028E+03 EK= 0.83383E+01 SP= 0.00E+00 SK= 0.00E+00
2536 T= 617. E= -.76884823E+03 F= -.77754055E+03 E0= -.77754055E+03 EK= 0.86923E+01 SP= 0.00E+00 SK= 0.00E+00
2537 T= 612. E= -.76860888E+03 F= -.77723133E+03 E0= -.77723133E+03 EK= 0.86225E+01 SP= 0.00E+00 SK= 0.00E+00
2538 T= 600. E= -.76869187E+03 F= -.77714117E+03 E0= -.77714117E+03 EK= 0.84493E+01 SP= 0.00E+00 SK= 0.00E+00
2539 T= 558. E= -.76887489E+03 F= -.77673668E+03 E0= -.77673668E+03 EK= 0.78618E+01 SP= 0.00E+00 SK= 0.00E+00
2540 T= 534. E= -.76909178E+03 F= -.77662210E+03 E0= -.77662210E+03 EK= 0.75303E+01 SP= 0.00E+00 SK= 0.00E+00
2541 T= 521. E= -.76919300E+03 F= -.77652680E+03 E0= -.77652680E+03 EK= 0.73338E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.735501977093E+03 0.42673E+02 -0.94823E+03 2592 0.201E+02
DAV: 2 -0.781856053782E+03 -0.46354E+02 -0.46320E+02 3240 0.387E+01
DAV: 3 -0.782348083176E+03 -0.49203E+00 -0.49194E+00 3168 0.426E+00
DAV: 4 -0.782358391004E+03 -0.10308E-01 -0.10307E-01 3132 0.576E-01 0.166E+01
DAV: 5 -0.777323035259E+03 0.50354E+01 -0.70084E+00 3168 0.710E+00 0.873E+00
DAV: 6 -0.776455548047E+03 0.86749E+00 -0.72883E+00 3168 0.620E+00 0.283E+00
DAV: 7 -0.776505674857E+03 -0.50127E-01 -0.11284E+00 3096 0.247E+00 0.230E+00
DAV: 8 -0.776506694097E+03 -0.10192E-02 -0.30247E-01 2880 0.102E+00 0.152E+00
DAV: 9 -0.776523683970E+03 -0.16990E-01 -0.75254E-01 3564 0.923E-01 0.102E+00
DAV: 10 -0.776520859083E+03 0.28249E-02 -0.32904E-02 3168 0.495E-01 0.645E-01
DAV: 11 -0.776512683186E+03 0.81759E-02 -0.17217E-02 2916 0.361E-01 0.462E-01
DAV: 12 -0.776508615096E+03 0.40681E-02 -0.58729E-03 3168 0.192E-01 0.491E-01
DAV: 13 -0.776507739865E+03 0.87523E-03 -0.69925E-04 3060 0.555E-02 0.492E-01
DAV: 14 -0.776507581812E+03 0.15805E-03 -0.19685E-05 2772 0.876E-03 0.491E-01
DAV: 15 -0.776508082732E+03 -0.50092E-03 -0.31546E-05 2916 0.170E-02 0.479E-01
DAV: 16 -0.776516747518E+03 -0.86648E-02 -0.13256E-03 3528 0.278E-01 0.399E-01
DAV: 17 -0.776521778082E+03 -0.50306E-02 -0.29713E-03 3600 0.197E-01 0.439E-01
DAV: 18 -0.776518484259E+03 0.32938E-02 -0.13322E-03 3456 0.143E-01 0.400E-01
DAV: 19 -0.776508793808E+03 0.96905E-02 -0.56411E-03 4392 0.365E-01 0.502E-01
DAV: 20 -0.776500211555E+03 0.85823E-02 -0.12866E-02 3924 0.375E-01 0.332E-01
DAV: 21 -0.776501682048E+03 -0.14705E-02 -0.18696E-02 3276 0.192E-01 0.606E-01
DAV: 22 -0.776524419410E+03 -0.22737E-01 -0.20972E-02 4284 0.408E-01 0.994E-01
DAV: 23 -0.776523333069E+03 0.10863E-02 -0.25917E-03 2988 0.103E-01 0.926E-01
DAV: 24 -0.776504855341E+03 0.18478E-01 -0.40413E-03 4248 0.318E-01 0.929E-01
DAV: 25 -0.776506573898E+03 -0.17186E-02 -0.32695E-01 4176 0.662E-01 0.468E-01
DAV: 26 -0.776505623703E+03 0.95019E-03 -0.10028E-02 3024 0.188E-01 0.542E-01
DAV: 27 -0.776505843023E+03 -0.21932E-03 -0.33982E-04 3060 0.443E-02 0.529E-01
DAV: 28 -0.776505251579E+03 0.59144E-03 -0.49480E-05 3060 0.221E-02 0.535E-01
DAV: 29 -0.776499797821E+03 0.54538E-02 -0.23719E-03 4464 0.185E-01 0.372E-01
DAV: 30 -0.776499097714E+03 0.70011E-03 -0.14352E-03 3132 0.724E-02 0.251E-01
DAV: 31 -0.776499254332E+03 -0.15662E-03 -0.13759E-04 3096 0.267E-02 0.250E-01
DAV: 32 -0.776499246730E+03 0.76017E-05 -0.30331E-05 2484 0.165E-02
2542 T= 524. E= -.76911993E+03 F= -.77649925E+03 E0= -.77651733E+03 EK= 0.73793E+01 SP= 0.00E+00 SK= 0.00E+00
2543 T= 538. E= -.76871868E+03 F= -.77630580E+03 E0= -.77630580E+03 EK= 0.75871E+01 SP= 0.00E+00 SK= 0.00E+00
2544 T= 510. E= -.76856998E+03 F= -.77575947E+03 E0= -.77575947E+03 EK= 0.71895E+01 SP= 0.00E+00 SK= 0.00E+00
2545 T= 512. E= -.76871347E+03 F= -.77592388E+03 E0= -.77592388E+03 EK= 0.72104E+01 SP= 0.00E+00 SK= 0.00E+00
2546 T= 500. E= -.76888930E+03 F= -.77593168E+03 E0= -.77593168E+03 EK= 0.70424E+01 SP= 0.00E+00 SK= 0.00E+00
2547 T= 526. E= -.76875253E+03 F= -.77615981E+03 E0= -.77615981E+03 EK= 0.74073E+01 SP= 0.00E+00 SK= 0.00E+00
2548 T= 548. E= -.76839634E+03 F= -.77612081E+03 E0= -.77612081E+03 EK= 0.77245E+01 SP= 0.00E+00 SK= 0.00E+00
2549 T= 586. E= -.76883238E+03 F= -.77708559E+03 E0= -.77708559E+03 EK= 0.82532E+01 SP= 0.00E+00 SK= 0.00E+00
2550 T= 598. E= -.76853554E+03 F= -.77695816E+03 E0= -.77695816E+03 EK= 0.84226E+01 SP= 0.00E+00 SK= 0.00E+00
2551 T= 645. E= -.76828219E+03 F= -.77736727E+03 E0= -.77736727E+03 EK= 0.90851E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757430510836E+03 0.19069E+02 -0.65230E+03 2592 0.167E+02
DAV: 2 -0.781579455964E+03 -0.24149E+02 -0.24135E+02 3168 0.284E+01
DAV: 3 -0.781849797905E+03 -0.27034E+00 -0.27030E+00 3168 0.313E+00
DAV: 4 -0.781857240270E+03 -0.74424E-02 -0.74414E-02 3168 0.466E-01 0.151E+01
DAV: 5 -0.777769392603E+03 0.40878E+01 -0.53905E+00 3060 0.612E+00 0.786E+00
DAV: 6 -0.776852624295E+03 0.91677E+00 -0.52772E+00 3168 0.579E+00 0.245E+00
DAV: 7 -0.776916687953E+03 -0.64064E-01 -0.12923E+00 3060 0.255E+00 0.206E+00
DAV: 8 -0.776907756236E+03 0.89317E-02 -0.10673E-01 3168 0.728E-01 0.124E+00
DAV: 9 -0.776897657110E+03 0.10099E-01 -0.47055E-02 2880 0.615E-01 0.637E-01
DAV: 10 -0.776891369231E+03 0.62879E-02 -0.17309E-02 3600 0.445E-01 0.414E-01
DAV: 11 -0.776890038283E+03 0.13309E-02 -0.10904E-02 3564 0.242E-01 0.232E-01
DAV: 12 -0.776888847730E+03 0.11906E-02 -0.44165E-03 3060 0.185E-01 0.110E-01
DAV: 13 -0.776888578634E+03 0.26910E-03 -0.14602E-03 3456 0.121E-01 0.927E-02
DAV: 14 -0.776888390947E+03 0.18769E-03 -0.62211E-04 3564 0.844E-02 0.673E-02
DAV: 15 -0.776888270071E+03 0.12088E-03 -0.38741E-04 3492 0.585E-02 0.260E-02
DAV: 16 -0.776888243208E+03 0.26863E-04 -0.12205E-04 3348 0.413E-02 0.254E-02
DAV: 17 -0.776888232541E+03 0.10667E-04 -0.86670E-05 3132 0.325E-02 0.200E-02
DAV: 18 -0.776888228221E+03 0.43197E-05 -0.36105E-05 2628 0.146E-02
2552 T= 580. E= -.76871284E+03 F= -.77688823E+03 E0= -.77690364E+03 EK= 0.81754E+01 SP= 0.00E+00 SK= 0.00E+00
2553 T= 535. E= -.76880371E+03 F= -.77634524E+03 E0= -.77634524E+03 EK= 0.75415E+01 SP= 0.00E+00 SK= 0.00E+00
2554 T= 551. E= -.76841321E+03 F= -.77617607E+03 E0= -.77617607E+03 EK= 0.77629E+01 SP= 0.00E+00 SK= 0.00E+00
2555 T= 555. E= -.76816266E+03 F= -.77597962E+03 E0= -.77597962E+03 EK= 0.78170E+01 SP= 0.00E+00 SK= 0.00E+00
2556 T= 553. E= -.76872775E+03 F= -.77652311E+03 E0= -.77652311E+03 EK= 0.77954E+01 SP= 0.00E+00 SK= 0.00E+00
2557 T= 566. E= -.76841538E+03 F= -.77639579E+03 E0= -.77639579E+03 EK= 0.79804E+01 SP= 0.00E+00 SK= 0.00E+00
2558 T= 608. E= -.76799797E+03 F= -.77656602E+03 E0= -.77656602E+03 EK= 0.85680E+01 SP= 0.00E+00 SK= 0.00E+00
2559 T= 577. E= -.76786972E+03 F= -.77600077E+03 E0= -.77600077E+03 EK= 0.81310E+01 SP= 0.00E+00 SK= 0.00E+00
2560 T= 566. E= -.76839534E+03 F= -.77637300E+03 E0= -.77637300E+03 EK= 0.79777E+01 SP= 0.00E+00 SK= 0.00E+00
2561 T= 531. E= -.76867543E+03 F= -.77616384E+03 E0= -.77616384E+03 EK= 0.74884E+01 SP= 0.00E+00 SK= 0.00E+00
2562 T= 512. E= -.76881411E+03 F= -.77603009E+03 E0= -.77603009E+03 EK= 0.72160E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.744890450202E+03 0.31998E+02 -0.86150E+03 2592 0.191E+02
DAV: 2 -0.782134582035E+03 -0.37244E+02 -0.37220E+02 2952 0.350E+01
DAV: 3 -0.782591252764E+03 -0.45667E+00 -0.45657E+00 3168 0.396E+00
DAV: 4 -0.782602262280E+03 -0.11010E-01 -0.11008E-01 3024 0.576E-01 0.156E+01
DAV: 5 -0.777845916711E+03 0.47563E+01 -0.64780E+00 3096 0.701E+00 0.803E+00
DAV: 6 -0.776893522888E+03 0.95239E+00 -0.62666E+00 3168 0.624E+00 0.274E+00
DAV: 7 -0.776927039199E+03 -0.33516E-01 -0.15161E+00 3132 0.283E+00 0.216E+00
DAV: 8 -0.776910365847E+03 0.16673E-01 -0.13213E-01 3168 0.834E-01 0.124E+00
DAV: 9 -0.776900020347E+03 0.10346E-01 -0.66789E-02 3024 0.677E-01 0.640E-01
DAV: 10 -0.776895786736E+03 0.42336E-02 -0.19800E-02 3204 0.405E-01 0.317E-01
DAV: 11 -0.776894575927E+03 0.12108E-02 -0.10453E-02 3132 0.289E-01 0.204E-01
DAV: 12 -0.776894218243E+03 0.35768E-03 -0.38646E-03 3168 0.155E-01 0.109E-01
DAV: 13 -0.776893916289E+03 0.30195E-03 -0.60835E-04 3168 0.833E-02 0.562E-02
DAV: 14 -0.776893710846E+03 0.20544E-03 -0.31327E-04 3492 0.813E-02 0.343E-02
DAV: 15 -0.776893613953E+03 0.96893E-04 -0.24077E-04 3600 0.749E-02 0.169E-02
DAV: 16 -0.776893613377E+03 0.57656E-06 -0.18707E-04 3168 0.362E-02 0.189E-02
DAV: 17 -0.776893608814E+03 0.45625E-05 -0.14539E-05 2232 0.954E-03
2563 T= 534. E= -.76937674E+03 F= -.77689361E+03 E0= -.77691751E+03 EK= 0.75169E+01 SP= 0.00E+00 SK= 0.00E+00
2564 T= 563. E= -.76883224E+03 F= -.77677149E+03 E0= -.77677149E+03 EK= 0.79392E+01 SP= 0.00E+00 SK= 0.00E+00
2565 T= 556. E= -.76912506E+03 F= -.77695245E+03 E0= -.77695245E+03 EK= 0.78274E+01 SP= 0.00E+00 SK= 0.00E+00
2566 T= 569. E= -.76948706E+03 F= -.77750509E+03 E0= -.77750509E+03 EK= 0.80180E+01 SP= 0.00E+00 SK= 0.00E+00
2567 T= 582. E= -.76908643E+03 F= -.77729007E+03 E0= -.77729007E+03 EK= 0.82036E+01 SP= 0.00E+00 SK= 0.00E+00
2568 T= 578. E= -.76949611E+03 F= -.77764308E+03 E0= -.77764308E+03 EK= 0.81470E+01 SP= 0.00E+00 SK= 0.00E+00
2569 T= 506. E= -.76975477E+03 F= -.77689001E+03 E0= -.77689001E+03 EK= 0.71352E+01 SP= 0.00E+00 SK= 0.00E+00
2570 T= 497. E= -.77005238E+03 F= -.77705789E+03 E0= -.77705789E+03 EK= 0.70055E+01 SP= 0.00E+00 SK= 0.00E+00
2571 T= 505. E= -.76992519E+03 F= -.77703651E+03 E0= -.77703651E+03 EK= 0.71113E+01 SP= 0.00E+00 SK= 0.00E+00
2572 T= 539. E= -.76973676E+03 F= -.77732609E+03 E0= -.77732609E+03 EK= 0.75893E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754665621810E+03 0.22228E+02 -0.74325E+03 2592 0.179E+02
DAV: 2 -0.782827739392E+03 -0.28162E+02 -0.28149E+02 3168 0.306E+01
DAV: 3 -0.783130025985E+03 -0.30229E+00 -0.30223E+00 3132 0.330E+00
DAV: 4 -0.783138176866E+03 -0.81509E-02 -0.81499E-02 3168 0.489E-01 0.155E+01
DAV: 5 -0.778686077834E+03 0.44521E+01 -0.59334E+00 3096 0.637E+00 0.801E+00
DAV: 6 -0.777795070450E+03 0.89101E+00 -0.57095E+00 3168 0.552E+00 0.259E+00
DAV: 7 -0.777824089944E+03 -0.29019E-01 -0.13106E+00 3312 0.261E+00 0.206E+00
DAV: 8 -0.777813345870E+03 0.10744E-01 -0.12485E-01 3168 0.743E-01 0.121E+00
DAV: 9 -0.777820448944E+03 -0.71031E-02 -0.26841E-01 2916 0.746E-01 0.108E+00
DAV: 10 -0.777806388914E+03 0.14060E-01 -0.48902E-02 3276 0.401E-01 0.663E-01
DAV: 11 -0.777801318282E+03 0.50706E-02 -0.67986E-02 2916 0.433E-01 0.355E-01
DAV: 12 -0.777800067036E+03 0.12512E-02 -0.19851E-02 3204 0.260E-01 0.144E-01
DAV: 13 -0.777800019815E+03 0.47221E-04 -0.43843E-03 3168 0.121E-01 0.156E-01
DAV: 14 -0.777799490634E+03 0.52918E-03 -0.20844E-03 3780 0.924E-02 0.650E-02
DAV: 15 -0.777798985846E+03 0.50479E-03 -0.55729E-04 4176 0.134E-01 0.514E-02
DAV: 16 -0.777798683500E+03 0.30235E-03 -0.71846E-04 3564 0.100E-01 0.446E-02
DAV: 17 -0.777798470146E+03 0.21335E-03 -0.41858E-04 3384 0.739E-02 0.470E-02
DAV: 18 -0.777798304320E+03 0.16583E-03 -0.23489E-03 4572 0.196E-01 0.662E-02
DAV: 19 -0.777798248936E+03 0.55383E-04 -0.14682E-03 3420 0.885E-02 0.509E-02
DAV: 20 -0.777798252319E+03 -0.33829E-05 -0.96201E-05 2952 0.178E-02
2573 T= 574. E= -.76970596E+03 F= -.77779825E+03 E0= -.77782183E+03 EK= 0.80923E+01 SP= 0.00E+00 SK= 0.00E+00
2574 T= 585. E= -.76917276E+03 F= -.77741986E+03 E0= -.77741986E+03 EK= 0.82471E+01 SP= 0.00E+00 SK= 0.00E+00
2575 T= 552. E= -.76933332E+03 F= -.77710604E+03 E0= -.77710604E+03 EK= 0.77727E+01 SP= 0.00E+00 SK= 0.00E+00
2576 T= 580. E= -.76921850E+03 F= -.77739439E+03 E0= -.77739439E+03 EK= 0.81759E+01 SP= 0.00E+00 SK= 0.00E+00
2577 T= 581. E= -.76942333E+03 F= -.77760973E+03 E0= -.77760973E+03 EK= 0.81864E+01 SP= 0.00E+00 SK= 0.00E+00
2578 T= 554. E= -.77003590E+03 F= -.77784044E+03 E0= -.77784044E+03 EK= 0.78045E+01 SP= 0.00E+00 SK= 0.00E+00
2579 T= 523. E= -.77013833E+03 F= -.77750237E+03 E0= -.77750237E+03 EK= 0.73640E+01 SP= 0.00E+00 SK= 0.00E+00
2580 T= 540. E= -.77017047E+03 F= -.77777505E+03 E0= -.77777505E+03 EK= 0.76046E+01 SP= 0.00E+00 SK= 0.00E+00
2581 T= 516. E= -.77010593E+03 F= -.77737825E+03 E0= -.77737825E+03 EK= 0.72723E+01 SP= 0.00E+00 SK= 0.00E+00
2582 T= 524. E= -.76990020E+03 F= -.77728481E+03 E0= -.77728481E+03 EK= 0.73846E+01 SP= 0.00E+00 SK= 0.00E+00
2583 T= 530. E= -.76954689E+03 F= -.77701327E+03 E0= -.77701327E+03 EK= 0.74664E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.741919761269E+03 0.35878E+02 -0.91183E+03 2592 0.198E+02
DAV: 2 -0.782578786030E+03 -0.40659E+02 -0.40636E+02 3132 0.365E+01
DAV: 3 -0.783038395129E+03 -0.45961E+00 -0.45952E+00 3168 0.408E+00
DAV: 4 -0.783049718433E+03 -0.11323E-01 -0.11322E-01 3132 0.594E-01 0.155E+01
DAV: 5 -0.778397251016E+03 0.46525E+01 -0.60704E+00 3204 0.652E+00 0.810E+00
DAV: 6 -0.777408662116E+03 0.98859E+00 -0.63782E+00 3168 0.602E+00 0.262E+00
DAV: 7 -0.777472951883E+03 -0.64290E-01 -0.12896E+00 3168 0.251E+00 0.218E+00
DAV: 8 -0.777466700154E+03 0.62517E-02 -0.13179E-01 3132 0.792E-01 0.129E+00
DAV: 9 -0.777464552995E+03 0.21472E-02 -0.39512E-02 3168 0.491E-01 0.649E-01
DAV: 10 -0.777462419541E+03 0.21335E-02 -0.31752E-02 3564 0.383E-01 0.298E-01
DAV: 11 -0.777461343936E+03 0.10756E-02 -0.14873E-02 3384 0.266E-01 0.158E-01
DAV: 12 -0.777461308060E+03 0.35876E-04 -0.35253E-03 3168 0.116E-01 0.105E-01
DAV: 13 -0.777461264089E+03 0.43971E-04 -0.48935E-04 3312 0.532E-02 0.621E-02
DAV: 14 -0.777461215729E+03 0.48360E-04 -0.30861E-04 3348 0.620E-02 0.271E-02
DAV: 15 -0.777461197412E+03 0.18317E-04 -0.16056E-04 3384 0.410E-02 0.193E-02
DAV: 16 -0.777461190959E+03 0.64531E-05 -0.63429E-05 3060 0.219E-02
2584 T= 542. E= -.76982584E+03 F= -.77746119E+03 E0= -.77748765E+03 EK= 0.76353E+01 SP= 0.00E+00 SK= 0.00E+00
2585 T= 490. E= -.76915857E+03 F= -.77606833E+03 E0= -.77606833E+03 EK= 0.69098E+01 SP= 0.00E+00 SK= 0.00E+00
2586 T= 514. E= -.76944637E+03 F= -.77668966E+03 E0= -.77668966E+03 EK= 0.72433E+01 SP= 0.00E+00 SK= 0.00E+00
2587 T= 507. E= -.76918848E+03 F= -.77632823E+03 E0= -.77632823E+03 EK= 0.71397E+01 SP= 0.00E+00 SK= 0.00E+00
2588 T= 485. E= -.76933953E+03 F= -.77617958E+03 E0= -.77617958E+03 EK= 0.68401E+01 SP= 0.00E+00 SK= 0.00E+00
2589 T= 459. E= -.76935641E+03 F= -.77582012E+03 E0= -.77582012E+03 EK= 0.64637E+01 SP= 0.00E+00 SK= 0.00E+00
2590 T= 504. E= -.76912608E+03 F= -.77622433E+03 E0= -.77622433E+03 EK= 0.70983E+01 SP= 0.00E+00 SK= 0.00E+00
2591 T= 520. E= -.76893928E+03 F= -.77626733E+03 E0= -.77626733E+03 EK= 0.73280E+01 SP= 0.00E+00 SK= 0.00E+00
2592 T= 525. E= -.76942927E+03 F= -.77681953E+03 E0= -.77681953E+03 EK= 0.73903E+01 SP= 0.00E+00 SK= 0.00E+00
2593 T= 542. E= -.76985714E+03 F= -.77750058E+03 E0= -.77750058E+03 EK= 0.76434E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.760308994057E+03 0.17152E+02 -0.56248E+03 2592 0.155E+02
DAV: 2 -0.781532050949E+03 -0.21223E+02 -0.21212E+02 3168 0.263E+01
DAV: 3 -0.781768953731E+03 -0.23690E+00 -0.23686E+00 3132 0.295E+00
DAV: 4 -0.781775389535E+03 -0.64358E-02 -0.64351E-02 3168 0.431E-01 0.133E+01
DAV: 5 -0.778459386466E+03 0.33160E+01 -0.42911E+00 3132 0.516E+00 0.705E+00
DAV: 6 -0.777769715095E+03 0.68967E+00 -0.52539E+00 3168 0.501E+00 0.225E+00
DAV: 7 -0.777776071576E+03 -0.63565E-02 -0.89005E-01 3132 0.208E+00 0.191E+00
DAV: 8 -0.777769722380E+03 0.63492E-02 -0.91537E-02 3168 0.670E-01 0.120E+00
DAV: 9 -0.777770953514E+03 -0.12311E-02 -0.68499E-02 2880 0.468E-01 0.982E-01
DAV: 10 -0.777769468910E+03 0.14846E-02 -0.21485E-01 3816 0.473E-01 0.658E-01
DAV: 11 -0.777763601211E+03 0.58677E-02 -0.18916E-02 3564 0.335E-01 0.374E-01
DAV: 12 -0.777762741193E+03 0.86002E-03 -0.98509E-03 3132 0.177E-01 0.210E-01
DAV: 13 -0.777762469070E+03 0.27212E-03 -0.31962E-03 3168 0.846E-02 0.974E-02
DAV: 14 -0.777762423677E+03 0.45393E-04 -0.12084E-03 3600 0.707E-02 0.742E-02
DAV: 15 -0.777762298572E+03 0.12511E-03 -0.48243E-04 3276 0.675E-02 0.269E-02
DAV: 16 -0.777762280625E+03 0.17947E-04 -0.19184E-04 3312 0.407E-02 0.176E-02
DAV: 17 -0.777762275359E+03 0.52666E-05 -0.62045E-05 3168 0.228E-02
2594 T= 538. E= -.77018198E+03 F= -.77776228E+03 E0= -.77779680E+03 EK= 0.75803E+01 SP= 0.00E+00 SK= 0.00E+00
2595 T= 525. E= -.76959543E+03 F= -.77699437E+03 E0= -.77699437E+03 EK= 0.73989E+01 SP= 0.00E+00 SK= 0.00E+00
2596 T= 556. E= -.76980270E+03 F= -.77764259E+03 E0= -.77764259E+03 EK= 0.78399E+01 SP= 0.00E+00 SK= 0.00E+00
2597 T= 565. E= -.76894799E+03 F= -.77690183E+03 E0= -.77690183E+03 EK= 0.79538E+01 SP= 0.00E+00 SK= 0.00E+00
2598 T= 607. E= -.76842302E+03 F= -.77697567E+03 E0= -.77697567E+03 EK= 0.85527E+01 SP= 0.00E+00 SK= 0.00E+00
2599 T= 578. E= -.76836671E+03 F= -.77650950E+03 E0= -.77650950E+03 EK= 0.81428E+01 SP= 0.00E+00 SK= 0.00E+00
2600 T= 592. E= -.76877299E+03 F= -.77711486E+03 E0= -.77711486E+03 EK= 0.83419E+01 SP= 0.00E+00 SK= 0.00E+00
2601 T= 586. E= -.76909016E+03 F= -.77734751E+03 E0= -.77734751E+03 EK= 0.82573E+01 SP= 0.00E+00 SK= 0.00E+00
2602 T= 608. E= -.76873205E+03 F= -.77730082E+03 E0= -.77730082E+03 EK= 0.85688E+01 SP= 0.00E+00 SK= 0.00E+00
2603 T= 607. E= -.76833591E+03 F= -.77689358E+03 E0= -.77689358E+03 EK= 0.85577E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755302549004E+03 0.22460E+02 -0.68948E+03 2592 0.172E+02
DAV: 2 -0.782217388114E+03 -0.26915E+02 -0.26899E+02 3168 0.300E+01
DAV: 3 -0.782497620806E+03 -0.28023E+00 -0.28019E+00 3168 0.317E+00
DAV: 4 -0.782504810016E+03 -0.71892E-02 -0.71883E-02 3168 0.468E-01 0.150E+01
DAV: 5 -0.778535422516E+03 0.39694E+01 -0.49639E+00 3132 0.586E+00 0.797E+00
DAV: 6 -0.777687904036E+03 0.84752E+00 -0.70502E+00 3168 0.613E+00 0.244E+00
DAV: 7 -0.777739472256E+03 -0.51568E-01 -0.11780E+00 3168 0.238E+00 0.232E+00
DAV: 8 -0.777718680971E+03 0.20791E-01 -0.12096E-01 2916 0.752E-01 0.158E+00
DAV: 9 -0.777714737086E+03 0.39439E-02 -0.39437E-01 3852 0.992E-01 0.125E+00
DAV: 10 -0.777695505371E+03 0.19232E-01 -0.10856E-01 3312 0.599E-01 0.912E-01
DAV: 11 -0.777685337144E+03 0.10168E-01 -0.10446E-01 3024 0.582E-01 0.336E-01
DAV: 12 -0.777684243826E+03 0.10933E-02 -0.19431E-02 3168 0.283E-01 0.168E-01
DAV: 13 -0.777683919737E+03 0.32409E-03 -0.41200E-03 3168 0.120E-01 0.942E-02
DAV: 14 -0.777683665942E+03 0.25379E-03 -0.12479E-03 3348 0.972E-02 0.812E-02
DAV: 15 -0.777683568182E+03 0.97760E-04 -0.19323E-03 3456 0.917E-02 0.922E-02
DAV: 16 -0.777683444361E+03 0.12382E-03 -0.62623E-04 3312 0.512E-02 0.327E-02
DAV: 17 -0.777683436507E+03 0.78546E-05 -0.12098E-04 3168 0.351E-02 0.223E-02
DAV: 18 -0.777683430743E+03 0.57633E-05 -0.76587E-05 2448 0.203E-02
2604 T= 598. E= -.76925943E+03 F= -.77768343E+03 E0= -.77771041E+03 EK= 0.84240E+01 SP= 0.00E+00 SK= 0.00E+00
2605 T= 571. E= -.76851178E+03 F= -.77655675E+03 E0= -.77655675E+03 EK= 0.80450E+01 SP= 0.00E+00 SK= 0.00E+00
2606 T= 604. E= -.76860294E+03 F= -.77711160E+03 E0= -.77711160E+03 EK= 0.85087E+01 SP= 0.00E+00 SK= 0.00E+00
2607 T= 598. E= -.76769887E+03 F= -.77612737E+03 E0= -.77612737E+03 EK= 0.84285E+01 SP= 0.00E+00 SK= 0.00E+00
2608 T= 611. E= -.76759574E+03 F= -.77620546E+03 E0= -.77620546E+03 EK= 0.86097E+01 SP= 0.00E+00 SK= 0.00E+00
2609 T= 523. E= -.76721660E+03 F= -.77458643E+03 E0= -.77458643E+03 EK= 0.73698E+01 SP= 0.00E+00 SK= 0.00E+00
2610 T= 535. E= -.76711779E+03 F= -.77466142E+03 E0= -.77466142E+03 EK= 0.75436E+01 SP= 0.00E+00 SK= 0.00E+00
2611 T= 576. E= -.76737646E+03 F= -.77549167E+03 E0= -.77549167E+03 EK= 0.81152E+01 SP= 0.00E+00 SK= 0.00E+00
2612 T= 542. E= -.76827583E+03 F= -.77591856E+03 E0= -.77591856E+03 EK= 0.76427E+01 SP= 0.00E+00 SK= 0.00E+00
2613 T= 579. E= -.76819849E+03 F= -.77635389E+03 E0= -.77635389E+03 EK= 0.81554E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758303698380E+03 0.19380E+02 -0.61496E+03 2592 0.163E+02
DAV: 2 -0.782091617332E+03 -0.23788E+02 -0.23775E+02 3168 0.277E+01
DAV: 3 -0.782346956438E+03 -0.25534E+00 -0.25530E+00 3132 0.306E+00
DAV: 4 -0.782353817107E+03 -0.68607E-02 -0.68599E-02 3168 0.447E-01 0.150E+01
DAV: 5 -0.778121255403E+03 0.42326E+01 -0.57054E+00 3096 0.648E+00 0.779E+00
DAV: 6 -0.777206655840E+03 0.91460E+00 -0.58367E+00 3168 0.586E+00 0.252E+00
DAV: 7 -0.777253792170E+03 -0.47136E-01 -0.10832E+00 3168 0.245E+00 0.214E+00
DAV: 8 -0.777246895260E+03 0.68969E-02 -0.10231E-01 3168 0.676E-01 0.122E+00
DAV: 9 -0.777238010661E+03 0.88846E-02 -0.26078E-02 3168 0.434E-01 0.573E-01
DAV: 10 -0.777233020641E+03 0.49900E-02 -0.11001E-02 3276 0.429E-01 0.209E-01
DAV: 11 -0.777232862114E+03 0.15853E-03 -0.12643E-02 3168 0.291E-01 0.146E-01
DAV: 12 -0.777232611063E+03 0.25105E-03 -0.15418E-03 3168 0.102E-01 0.930E-02
DAV: 13 -0.777232358268E+03 0.25280E-03 -0.26172E-04 3168 0.657E-02 0.502E-02
DAV: 14 -0.777232129564E+03 0.22870E-03 -0.69259E-04 3456 0.125E-01 0.416E-02
DAV: 15 -0.777232150238E+03 -0.20674E-04 -0.43213E-04 3168 0.438E-02 0.286E-02
DAV: 16 -0.777232143007E+03 0.72311E-05 -0.54284E-05 3132 0.183E-02
2614 T= 638. E= -.76823818E+03 F= -.77723214E+03 E0= -.77723629E+03 EK= 0.89940E+01 SP= 0.00E+00 SK= 0.00E+00
2615 T= 646. E= -.76727315E+03 F= -.77636904E+03 E0= -.77636904E+03 EK= 0.90959E+01 SP= 0.00E+00 SK= 0.00E+00
2616 T= 683. E= -.76734535E+03 F= -.77697495E+03 E0= -.77697495E+03 EK= 0.96296E+01 SP= 0.00E+00 SK= 0.00E+00
2617 T= 625. E= -.76711407E+03 F= -.77592519E+03 E0= -.77592519E+03 EK= 0.88111E+01 SP= 0.00E+00 SK= 0.00E+00
2618 T= 630. E= -.76720939E+03 F= -.77608199E+03 E0= -.77608199E+03 EK= 0.88726E+01 SP= 0.00E+00 SK= 0.00E+00
2619 T= 611. E= -.76759291E+03 F= -.77619521E+03 E0= -.77619521E+03 EK= 0.86023E+01 SP= 0.00E+00 SK= 0.00E+00
2620 T= 617. E= -.76772967E+03 F= -.77641739E+03 E0= -.77641739E+03 EK= 0.86877E+01 SP= 0.00E+00 SK= 0.00E+00
2621 T= 643. E= -.76753648E+03 F= -.77658975E+03 E0= -.77658975E+03 EK= 0.90533E+01 SP= 0.00E+00 SK= 0.00E+00
2622 T= 601. E= -.76753232E+03 F= -.77600547E+03 E0= -.77600547E+03 EK= 0.84732E+01 SP= 0.00E+00 SK= 0.00E+00
2623 T= 594. E= -.76737618E+03 F= -.77574542E+03 E0= -.77574542E+03 EK= 0.83692E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754032588015E+03 0.23200E+02 -0.69443E+03 2592 0.173E+02
DAV: 2 -0.780932020426E+03 -0.26899E+02 -0.26885E+02 3168 0.299E+01
DAV: 3 -0.781218709826E+03 -0.28669E+00 -0.28663E+00 3132 0.322E+00
DAV: 4 -0.781226074988E+03 -0.73652E-02 -0.73642E-02 3168 0.475E-01 0.157E+01
DAV: 5 -0.776772688276E+03 0.44534E+01 -0.56851E+00 3060 0.635E+00 0.831E+00
DAV: 6 -0.775831561470E+03 0.94113E+00 -0.66500E+00 3168 0.631E+00 0.235E+00
DAV: 7 -0.775910450643E+03 -0.78889E-01 -0.12397E+00 3168 0.247E+00 0.233E+00
DAV: 8 -0.775905907935E+03 0.45427E-02 -0.85004E-02 3168 0.608E-01 0.152E+00
DAV: 9 -0.775900088063E+03 0.58199E-02 -0.37308E-02 3168 0.474E-01 0.754E-01
DAV: 10 -0.775896850267E+03 0.32378E-02 -0.15567E-02 3276 0.413E-01 0.298E-01
DAV: 11 -0.775896677857E+03 0.17241E-03 -0.14094E-02 3168 0.286E-01 0.160E-01
DAV: 12 -0.775896549470E+03 0.12839E-03 -0.17117E-03 3168 0.110E-01 0.712E-02
DAV: 13 -0.775896503475E+03 0.45995E-04 -0.25129E-04 3312 0.532E-02 0.368E-02
DAV: 14 -0.775896428467E+03 0.75007E-04 -0.16603E-04 3384 0.648E-02 0.183E-02
DAV: 15 -0.775896409856E+03 0.18611E-04 -0.16996E-04 3168 0.338E-02 0.189E-02
DAV: 16 -0.775896403615E+03 0.62410E-05 -0.22360E-05 2448 0.109E-02
2624 T= 563. E= -.76796661E+03 F= -.77589640E+03 E0= -.77590381E+03 EK= 0.79298E+01 SP= 0.00E+00 SK= 0.00E+00
2625 T= 544. E= -.76724413E+03 F= -.77490429E+03 E0= -.77490429E+03 EK= 0.76602E+01 SP= 0.00E+00 SK= 0.00E+00
2626 T= 565. E= -.76763700E+03 F= -.77559647E+03 E0= -.77559647E+03 EK= 0.79595E+01 SP= 0.00E+00 SK= 0.00E+00
2627 T= 557. E= -.76807495E+03 F= -.77592578E+03 E0= -.77592578E+03 EK= 0.78508E+01 SP= 0.00E+00 SK= 0.00E+00
2628 T= 552. E= -.76822367E+03 F= -.77600580E+03 E0= -.77600580E+03 EK= 0.77821E+01 SP= 0.00E+00 SK= 0.00E+00
2629 T= 601. E= -.76856858E+03 F= -.77703831E+03 E0= -.77703831E+03 EK= 0.84697E+01 SP= 0.00E+00 SK= 0.00E+00
2630 T= 577. E= -.76899427E+03 F= -.77711688E+03 E0= -.77711688E+03 EK= 0.81226E+01 SP= 0.00E+00 SK= 0.00E+00
2631 T= 557. E= -.76975376E+03 F= -.77760713E+03 E0= -.77760713E+03 EK= 0.78534E+01 SP= 0.00E+00 SK= 0.00E+00
2632 T= 558. E= -.76979428E+03 F= -.77765277E+03 E0= -.77765277E+03 EK= 0.78585E+01 SP= 0.00E+00 SK= 0.00E+00
2633 T= 560. E= -.76977199E+03 F= -.77766329E+03 E0= -.77766329E+03 EK= 0.78913E+01 SP= 0.00E+00 SK= 0.00E+00
2634 T= 572. E= -.76991451E+03 F= -.77797024E+03 E0= -.77797024E+03 EK= 0.80557E+01 SP= 0.00E+00 SK= 0.00E+00
2635 T= 567. E= -.77014967E+03 F= -.77813773E+03 E0= -.77813773E+03 EK= 0.79881E+01 SP= 0.00E+00 SK= 0.00E+00
2636 T= 583. E= -.77028264E+03 F= -.77849613E+03 E0= -.77849613E+03 EK= 0.82135E+01 SP= 0.00E+00 SK= 0.00E+00
2637 T= 586. E= -.77008816E+03 F= -.77835015E+03 E0= -.77835015E+03 EK= 0.82620E+01 SP= 0.00E+00 SK= 0.00E+00
2638 T= 585. E= -.77008803E+03 F= -.77832979E+03 E0= -.77832979E+03 EK= 0.82418E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739001822219E+03 0.36895E+02 -0.96244E+03 2592 0.203E+02
DAV: 2 -0.783710649483E+03 -0.44709E+02 -0.44671E+02 2988 0.378E+01
DAV: 3 -0.784244519331E+03 -0.53387E+00 -0.53369E+00 3168 0.445E+00
DAV: 4 -0.784257378974E+03 -0.12860E-01 -0.12857E-01 3096 0.618E-01 0.157E+01
DAV: 5 -0.779124356792E+03 0.51330E+01 -0.63817E+00 3132 0.669E+00 0.826E+00
DAV: 6 -0.778011358640E+03 0.11130E+01 -0.68776E+00 3168 0.601E+00 0.241E+00
DAV: 7 -0.778075367210E+03 -0.64009E-01 -0.11824E+00 3168 0.264E+00 0.195E+00
DAV: 8 -0.778076756303E+03 -0.13891E-02 -0.11436E-01 3132 0.779E-01 0.995E-01
DAV: 9 -0.778073085149E+03 0.36712E-02 -0.25484E-02 3168 0.396E-01 0.433E-01
DAV: 10 -0.778071601891E+03 0.14833E-02 -0.94853E-03 3456 0.360E-01 0.179E-01
DAV: 11 -0.778071846023E+03 -0.24413E-03 -0.63556E-03 3060 0.174E-01 0.126E-01
DAV: 12 -0.778071759303E+03 0.86720E-04 -0.41929E-04 3168 0.446E-02 0.817E-02
DAV: 13 -0.778071664389E+03 0.94914E-04 -0.45153E-04 3168 0.596E-02 0.331E-02
DAV: 14 -0.778071632864E+03 0.31525E-04 -0.12526E-04 3456 0.493E-02 0.261E-02
DAV: 15 -0.778071620311E+03 0.12553E-04 -0.12204E-04 3024 0.362E-02 0.114E-02
DAV: 16 -0.778071621576E+03 -0.12648E-05 -0.25785E-05 2376 0.112E-02
2639 T= 565. E= -.77011522E+03 F= -.77807162E+03 E0= -.77807557E+03 EK= 0.79564E+01 SP= 0.00E+00 SK= 0.00E+00
2640 T= 543. E= -.77015393E+03 F= -.77780286E+03 E0= -.77780286E+03 EK= 0.76489E+01 SP= 0.00E+00 SK= 0.00E+00
2641 T= 513. E= -.77025793E+03 F= -.77748644E+03 E0= -.77748644E+03 EK= 0.72285E+01 SP= 0.00E+00 SK= 0.00E+00
2642 T= 554. E= -.77078265E+03 F= -.77859084E+03 E0= -.77859084E+03 EK= 0.78082E+01 SP= 0.00E+00 SK= 0.00E+00
2643 T= 524. E= -.77059796E+03 F= -.77798573E+03 E0= -.77798573E+03 EK= 0.73878E+01 SP= 0.00E+00 SK= 0.00E+00
2644 T= 542. E= -.77093976E+03 F= -.77857562E+03 E0= -.77857562E+03 EK= 0.76359E+01 SP= 0.00E+00 SK= 0.00E+00
2645 T= 511. E= -.77094897E+03 F= -.77814988E+03 E0= -.77814988E+03 EK= 0.72009E+01 SP= 0.00E+00 SK= 0.00E+00
2646 T= 574. E= -.77107712E+03 F= -.77915934E+03 E0= -.77915934E+03 EK= 0.80822E+01 SP= 0.00E+00 SK= 0.00E+00
2647 T= 562. E= -.77033873E+03 F= -.77825303E+03 E0= -.77825303E+03 EK= 0.79143E+01 SP= 0.00E+00 SK= 0.00E+00
2648 T= 582. E= -.77039013E+03 F= -.77858851E+03 E0= -.77858851E+03 EK= 0.81984E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753071493636E+03 0.25000E+02 -0.74192E+03 2592 0.178E+02
DAV: 2 -0.782546792280E+03 -0.29475E+02 -0.29455E+02 3168 0.314E+01
DAV: 3 -0.782859607205E+03 -0.31281E+00 -0.31275E+00 3168 0.336E+00
DAV: 4 -0.782867459809E+03 -0.78526E-02 -0.78516E-02 3168 0.494E-01 0.157E+01
DAV: 5 -0.778715958277E+03 0.41515E+01 -0.58937E+00 3060 0.647E+00 0.809E+00
DAV: 6 -0.777935000999E+03 0.78096E+00 -0.50535E+00 3168 0.529E+00 0.265E+00
DAV: 7 -0.777975238555E+03 -0.40238E-01 -0.10954E+00 3168 0.252E+00 0.207E+00
DAV: 8 -0.777978885287E+03 -0.36467E-02 -0.31813E-01 3276 0.908E-01 0.130E+00
DAV: 9 -0.777964921072E+03 0.13964E-01 -0.12823E-01 3348 0.616E-01 0.746E-01
DAV: 10 -0.777956934958E+03 0.79861E-02 -0.43694E-02 3672 0.551E-01 0.346E-01
DAV: 11 -0.777955878313E+03 0.10566E-02 -0.16517E-02 3312 0.273E-01 0.161E-01
DAV: 12 -0.777955408597E+03 0.46972E-03 -0.32303E-03 3168 0.140E-01 0.120E-01
DAV: 13 -0.777955269124E+03 0.13947E-03 -0.20461E-03 3204 0.823E-02 0.994E-02
DAV: 14 -0.777955057000E+03 0.21212E-03 -0.13075E-03 3852 0.697E-02 0.473E-02
DAV: 15 -0.777954976092E+03 0.80909E-04 -0.59009E-04 3204 0.746E-02 0.365E-02
DAV: 16 -0.777954962275E+03 0.13817E-04 -0.20025E-04 3348 0.284E-02 0.202E-02
DAV: 17 -0.777954958308E+03 0.39666E-05 -0.27464E-05 2664 0.138E-02
2649 T= 515. E= -.77069801E+03 F= -.77795496E+03 E0= -.77798361E+03 EK= 0.72569E+01 SP= 0.00E+00 SK= 0.00E+00
2650 T= 544. E= -.77066148E+03 F= -.77832038E+03 E0= -.77832038E+03 EK= 0.76589E+01 SP= 0.00E+00 SK= 0.00E+00
2651 T= 521. E= -.76978746E+03 F= -.77712603E+03 E0= -.77712603E+03 EK= 0.73386E+01 SP= 0.00E+00 SK= 0.00E+00
2652 T= 558. E= -.76978270E+03 F= -.77765090E+03 E0= -.77765090E+03 EK= 0.78682E+01 SP= 0.00E+00 SK= 0.00E+00
2653 T= 523. E= -.76949079E+03 F= -.77685434E+03 E0= -.77685434E+03 EK= 0.73635E+01 SP= 0.00E+00 SK= 0.00E+00
2654 T= 519. E= -.76950841E+03 F= -.77681472E+03 E0= -.77681472E+03 EK= 0.73063E+01 SP= 0.00E+00 SK= 0.00E+00
2655 T= 514. E= -.76983711E+03 F= -.77708565E+03 E0= -.77708565E+03 EK= 0.72485E+01 SP= 0.00E+00 SK= 0.00E+00
2656 T= 509. E= -.76852709E+03 F= -.77569211E+03 E0= -.77569211E+03 EK= 0.71650E+01 SP= 0.00E+00 SK= 0.00E+00
2657 T= 587. E= -.76787558E+03 F= -.77614816E+03 E0= -.77614816E+03 EK= 0.82726E+01 SP= 0.00E+00 SK= 0.00E+00
2658 T= 557. E= -.76755764E+03 F= -.77539951E+03 E0= -.77539951E+03 EK= 0.78419E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755900871932E+03 0.22054E+02 -0.64378E+03 2592 0.165E+02
DAV: 2 -0.780328067329E+03 -0.24427E+02 -0.24415E+02 3096 0.286E+01
DAV: 3 -0.780594240500E+03 -0.26617E+00 -0.26613E+00 3168 0.311E+00
DAV: 4 -0.780601187356E+03 -0.69469E-02 -0.69462E-02 3168 0.462E-01 0.145E+01
DAV: 5 -0.776579315602E+03 0.40219E+01 -0.60976E+00 3096 0.642E+00 0.736E+00
DAV: 6 -0.775742195444E+03 0.83712E+00 -0.46313E+00 3168 0.487E+00 0.260E+00
DAV: 7 -0.775765507161E+03 -0.23312E-01 -0.11779E+00 3168 0.234E+00 0.207E+00
DAV: 8 -0.775749545815E+03 0.15961E-01 -0.19472E-01 3132 0.860E-01 0.123E+00
DAV: 9 -0.775751731716E+03 -0.21859E-02 -0.16146E-01 2916 0.664E-01 0.875E-01
DAV: 10 -0.775742921723E+03 0.88100E-02 -0.53412E-02 3780 0.410E-01 0.434E-01
DAV: 11 -0.775743295805E+03 -0.37408E-03 -0.48336E-02 3636 0.365E-01 0.405E-01
DAV: 12 -0.775741587449E+03 0.17084E-02 -0.25164E-02 3600 0.198E-01 0.150E-01
DAV: 13 -0.775741532593E+03 0.54856E-04 -0.25968E-03 3240 0.834E-02 0.746E-02
DAV: 14 -0.775741521518E+03 0.11075E-04 -0.36103E-04 3204 0.471E-02 0.380E-02
DAV: 15 -0.775741497160E+03 0.24358E-04 -0.21641E-04 3276 0.511E-02 0.178E-02
DAV: 16 -0.775741496389E+03 0.77121E-06 -0.10555E-04 3168 0.236E-02 0.147E-02
DAV: 17 -0.775741494091E+03 0.22973E-05 -0.14206E-05 1836 0.825E-03
2659 T= 574. E= -.76765111E+03 F= -.77574149E+03 E0= -.77576752E+03 EK= 0.80904E+01 SP= 0.00E+00 SK= 0.00E+00
2660 T= 609. E= -.76774539E+03 F= -.77631998E+03 E0= -.77631998E+03 EK= 0.85746E+01 SP= 0.00E+00 SK= 0.00E+00
2661 T= 582. E= -.76901292E+03 F= -.77721050E+03 E0= -.77721050E+03 EK= 0.81976E+01 SP= 0.00E+00 SK= 0.00E+00
2662 T= 571. E= -.76787314E+03 F= -.77591880E+03 E0= -.77591880E+03 EK= 0.80457E+01 SP= 0.00E+00 SK= 0.00E+00
2663 T= 698. E= -.76644053E+03 F= -.77627862E+03 E0= -.77627862E+03 EK= 0.98381E+01 SP= 0.00E+00 SK= 0.00E+00
2664 T= 610. E= -.76662912E+03 F= -.77521874E+03 E0= -.77521874E+03 EK= 0.85896E+01 SP= 0.00E+00 SK= 0.00E+00
2665 T= 588. E= -.76683821E+03 F= -.77512144E+03 E0= -.77512144E+03 EK= 0.82832E+01 SP= 0.00E+00 SK= 0.00E+00
2666 T= 606. E= -.76692878E+03 F= -.77546380E+03 E0= -.77546380E+03 EK= 0.85350E+01 SP= 0.00E+00 SK= 0.00E+00
2667 T= 684. E= -.76673568E+03 F= -.77636669E+03 E0= -.77636669E+03 EK= 0.96310E+01 SP= 0.00E+00 SK= 0.00E+00
2668 T= 719. E= -.76713764E+03 F= -.77726777E+03 E0= -.77726777E+03 EK= 0.10130E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751785419994E+03 0.23956E+02 -0.71369E+03 2592 0.175E+02
DAV: 2 -0.781400716424E+03 -0.29615E+02 -0.29594E+02 3168 0.313E+01
DAV: 3 -0.781718532545E+03 -0.31782E+00 -0.31774E+00 3168 0.344E+00
DAV: 4 -0.781726617816E+03 -0.80853E-02 -0.80840E-02 3168 0.496E-01 0.161E+01
DAV: 5 -0.776847534808E+03 0.48791E+01 -0.72993E+00 3060 0.699E+00 0.838E+00
DAV: 6 -0.775907582459E+03 0.93995E+00 -0.59895E+00 3168 0.566E+00 0.332E+00
DAV: 7 -0.775927490169E+03 -0.19908E-01 -0.14777E+00 3168 0.263E+00 0.230E+00
DAV: 8 -0.775909613666E+03 0.17877E-01 -0.17370E-01 3168 0.964E-01 0.137E+00
DAV: 9 -0.775903780481E+03 0.58332E-02 -0.10537E-01 3060 0.775E-01 0.753E-01
DAV: 10 -0.775896837969E+03 0.69425E-02 -0.55426E-02 3600 0.463E-01 0.324E-01
DAV: 11 -0.775895147485E+03 0.16905E-02 -0.15617E-02 3564 0.305E-01 0.197E-01
DAV: 12 -0.775894424754E+03 0.72273E-03 -0.69498E-03 3636 0.196E-01 0.162E-01
DAV: 13 -0.775893875981E+03 0.54877E-03 -0.28927E-03 3780 0.118E-01 0.107E-01
DAV: 14 -0.775893400410E+03 0.47557E-03 -0.15184E-03 3816 0.124E-01 0.834E-02
DAV: 15 -0.775892882990E+03 0.51742E-03 -0.11261E-03 3456 0.160E-01 0.339E-02
DAV: 16 -0.775892888922E+03 -0.59320E-05 -0.84576E-04 3168 0.733E-02 0.363E-02
DAV: 17 -0.775892855664E+03 0.33258E-04 -0.80528E-05 3168 0.292E-02 0.206E-02
DAV: 18 -0.775892832796E+03 0.22869E-04 -0.20840E-05 2304 0.289E-02 0.936E-03
DAV: 19 -0.775892825214E+03 0.75820E-05 -0.36573E-05 2772 0.265E-02
2669 T= 605. E= -.76737452E+03 F= -.77589283E+03 E0= -.77592513E+03 EK= 0.85183E+01 SP= 0.00E+00 SK= 0.00E+00
2670 T= 934. E= -.76301716E+03 F= -.77617983E+03 E0= -.77617983E+03 EK= 0.13163E+02 SP= 0.00E+00 SK= 0.00E+00
2671 T= 793. E= -.76348284E+03 F= -.77466012E+03 E0= -.77466012E+03 EK= 0.11177E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.770739297411E+03 0.51535E+01 -0.14353E+03 2592 0.787E+01
DAV: 2 -0.776412359494E+03 -0.56731E+01 -0.56647E+01 2880 0.124E+01
DAV: 3 -0.776484406499E+03 -0.72047E-01 -0.72043E-01 3096 0.135E+00
DAV: 4 -0.776486057575E+03 -0.16511E-02 -0.16510E-02 3060 0.201E-01 0.899E+00
DAV: 5 -0.774750595271E+03 0.17355E+01 -0.19304E+00 3348 0.412E+00 0.496E+00
DAV: 6 -0.774130349625E+03 0.62025E+00 -0.28391E+00 3024 0.457E+00 0.150E+00
DAV: 7 -0.774144621434E+03 -0.14272E-01 -0.65578E-01 3060 0.173E+00 0.140E+00
DAV: 8 -0.774133107054E+03 0.11514E-01 -0.38835E-02 3132 0.420E-01 0.911E-01
DAV: 9 -0.774122842002E+03 0.10265E-01 -0.28786E-02 3096 0.387E-01 0.371E-01
DAV: 10 -0.774119246741E+03 0.35953E-02 -0.84315E-03 3312 0.338E-01 0.222E-01
DAV: 11 -0.774118750823E+03 0.49592E-03 -0.82289E-03 3168 0.246E-01 0.115E-01
DAV: 12 -0.774118394985E+03 0.35584E-03 -0.11099E-03 3132 0.102E-01 0.693E-02
DAV: 13 -0.774118290999E+03 0.10399E-03 -0.38319E-04 3312 0.676E-02 0.371E-02
DAV: 14 -0.774118238020E+03 0.52979E-04 -0.23229E-04 3888 0.657E-02 0.167E-02
DAV: 15 -0.774118241479E+03 -0.34589E-05 -0.12367E-04 3168 0.289E-02 0.247E-02
DAV: 16 -0.774118240006E+03 0.14730E-05 -0.77545E-06 1728 0.631E-03
2672 T= 707. E= -.76415709E+03 F= -.77411824E+03 E0= -.77412642E+03 EK= 0.99611E+01 SP= 0.00E+00 SK= 0.00E+00
2673 T= 662. E= -.76518583E+03 F= -.77451421E+03 E0= -.77451421E+03 EK= 0.93284E+01 SP= 0.00E+00 SK= 0.00E+00
2674 T= 621. E= -.76546602E+03 F= -.77421129E+03 E0= -.77421129E+03 EK= 0.87453E+01 SP= 0.00E+00 SK= 0.00E+00
2675 T= 585. E= -.76572636E+03 F= -.77396325E+03 E0= -.77396325E+03 EK= 0.82369E+01 SP= 0.00E+00 SK= 0.00E+00
2676 T= 566. E= -.76604992E+03 F= -.77402031E+03 E0= -.77402031E+03 EK= 0.79704E+01 SP= 0.00E+00 SK= 0.00E+00
2677 T= 560. E= -.76604688E+03 F= -.77394209E+03 E0= -.77394209E+03 EK= 0.78952E+01 SP= 0.00E+00 SK= 0.00E+00
2678 T= 604. E= -.76548407E+03 F= -.77399775E+03 E0= -.77399775E+03 EK= 0.85137E+01 SP= 0.00E+00 SK= 0.00E+00
2679 T= 571. E= -.76502013E+03 F= -.77307063E+03 E0= -.77307063E+03 EK= 0.80505E+01 SP= 0.00E+00 SK= 0.00E+00
2680 T= 551. E= -.76564534E+03 F= -.77340390E+03 E0= -.77340390E+03 EK= 0.77586E+01 SP= 0.00E+00 SK= 0.00E+00
2681 T= 514. E= -.76586183E+03 F= -.77309882E+03 E0= -.77309882E+03 EK= 0.72370E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747087862541E+03 0.27030E+02 -0.73040E+03 2664 0.177E+02
DAV: 2 -0.777237160748E+03 -0.30149E+02 -0.30133E+02 2952 0.312E+01
DAV: 3 -0.777577691521E+03 -0.34053E+00 -0.34046E+00 3132 0.353E+00
DAV: 4 -0.777586099998E+03 -0.84085E-02 -0.84075E-02 3096 0.509E-01 0.150E+01
DAV: 5 -0.773503954338E+03 0.40821E+01 -0.53526E+00 3096 0.601E+00 0.789E+00
DAV: 6 -0.772689172442E+03 0.81478E+00 -0.56375E+00 3168 0.578E+00 0.236E+00
DAV: 7 -0.772754106564E+03 -0.64934E-01 -0.10876E+00 3060 0.241E+00 0.201E+00
DAV: 8 -0.772751037203E+03 0.30694E-02 -0.92124E-02 3132 0.648E-01 0.113E+00
DAV: 9 -0.772745367410E+03 0.56698E-02 -0.32422E-02 3024 0.425E-01 0.508E-01
DAV: 10 -0.772742956326E+03 0.24111E-02 -0.10187E-02 3384 0.361E-01 0.191E-01
DAV: 11 -0.772742848407E+03 0.10792E-03 -0.83149E-03 3168 0.236E-01 0.148E-01
DAV: 12 -0.772742802449E+03 0.45958E-04 -0.12065E-03 2880 0.736E-02 0.993E-02
DAV: 13 -0.772742624357E+03 0.17809E-03 -0.37631E-04 3168 0.549E-02 0.549E-02
DAV: 14 -0.772742502161E+03 0.12220E-03 -0.31409E-04 3312 0.803E-02 0.349E-02
DAV: 15 -0.772742481755E+03 0.20406E-04 -0.21873E-04 3312 0.484E-02 0.205E-02
DAV: 16 -0.772742484589E+03 -0.28338E-05 -0.83957E-05 2880 0.201E-02
2682 T= 536. E= -.76519231E+03 F= -.77274248E+03 E0= -.77274857E+03 EK= 0.75502E+01 SP= 0.00E+00 SK= 0.00E+00
2683 T= 594. E= -.76564832E+03 F= -.77402096E+03 E0= -.77402096E+03 EK= 0.83726E+01 SP= 0.00E+00 SK= 0.00E+00
2684 T= 564. E= -.76599846E+03 F= -.77394813E+03 E0= -.77394813E+03 EK= 0.79497E+01 SP= 0.00E+00 SK= 0.00E+00
2685 T= 557. E= -.76630615E+03 F= -.77415051E+03 E0= -.77415051E+03 EK= 0.78444E+01 SP= 0.00E+00 SK= 0.00E+00
2686 T= 533. E= -.76633724E+03 F= -.77385049E+03 E0= -.77385049E+03 EK= 0.75132E+01 SP= 0.00E+00 SK= 0.00E+00
2687 T= 526. E= -.76615979E+03 F= -.77357398E+03 E0= -.77357398E+03 EK= 0.74142E+01 SP= 0.00E+00 SK= 0.00E+00
2688 T= 561. E= -.76615667E+03 F= -.77405924E+03 E0= -.77405924E+03 EK= 0.79026E+01 SP= 0.00E+00 SK= 0.00E+00
2689 T= 557. E= -.76666080E+03 F= -.77450794E+03 E0= -.77450794E+03 EK= 0.78471E+01 SP= 0.00E+00 SK= 0.00E+00
2690 T= 539. E= -.76678005E+03 F= -.77437356E+03 E0= -.77437356E+03 EK= 0.75935E+01 SP= 0.00E+00 SK= 0.00E+00
2691 T= 588. E= -.76647182E+03 F= -.77475791E+03 E0= -.77475791E+03 EK= 0.82861E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752989027304E+03 0.19753E+02 -0.68860E+03 2592 0.172E+02
DAV: 2 -0.780718079794E+03 -0.27729E+02 -0.27709E+02 3168 0.302E+01
DAV: 3 -0.781021924045E+03 -0.30384E+00 -0.30379E+00 3132 0.330E+00
DAV: 4 -0.781028385772E+03 -0.64617E-02 -0.64610E-02 3168 0.452E-01 0.156E+01
DAV: 5 -0.776399286319E+03 0.46291E+01 -0.65921E+00 2880 0.659E+00 0.825E+00
DAV: 6 -0.775411165437E+03 0.98812E+00 -0.56337E+00 3096 0.574E+00 0.292E+00
DAV: 7 -0.775450666689E+03 -0.39501E-01 -0.11656E+00 2880 0.242E+00 0.232E+00
DAV: 8 -0.775449563377E+03 0.11033E-02 -0.13376E-01 3168 0.805E-01 0.135E+00
DAV: 9 -0.775436254516E+03 0.13309E-01 -0.22833E-02 3204 0.533E-01 0.620E-01
DAV: 10 -0.775429383354E+03 0.68712E-02 -0.15796E-02 3240 0.468E-01 0.237E-01
DAV: 11 -0.775426686046E+03 0.26973E-02 -0.14380E-02 3096 0.318E-01 0.343E-01
DAV: 12 -0.775428492020E+03 -0.18060E-02 -0.37485E-03 3168 0.132E-01 0.268E-01
DAV: 13 -0.775429481754E+03 -0.98973E-03 -0.17178E-03 3456 0.974E-02 0.215E-01
DAV: 14 -0.775430395818E+03 -0.91406E-03 -0.17817E-03 3312 0.128E-01 0.173E-01
DAV: 15 -0.775433786212E+03 -0.33904E-02 -0.39895E-03 4104 0.223E-01 0.298E-01
DAV: 16 -0.775435783650E+03 -0.19974E-02 -0.23605E-03 2952 0.108E-01 0.374E-01
DAV: 17 -0.775434741983E+03 0.10417E-02 -0.34491E-04 2916 0.471E-02 0.357E-01
DAV: 18 -0.775430801349E+03 0.39406E-02 -0.39627E-03 4068 0.202E-01 0.229E-01
DAV: 19 -0.775427405256E+03 0.33961E-02 -0.67752E-03 3996 0.267E-01 0.290E-01
DAV: 20 -0.775427599390E+03 -0.19413E-03 -0.19580E-03 2880 0.737E-02 0.251E-01
DAV: 21 -0.775427509362E+03 0.90027E-04 -0.16150E-05 2808 0.739E-03 0.258E-01
DAV: 22 -0.775427493433E+03 0.15929E-04 -0.13537E-06 1872 0.215E-03 0.258E-01
DAV: 23 -0.775427526767E+03 -0.33334E-04 -0.47850E-07 1728 0.265E-03 0.254E-01
DAV: 24 -0.775428713214E+03 -0.11864E-02 -0.63425E-04 4176 0.925E-02 0.169E-01
DAV: 25 -0.775428806718E+03 -0.93504E-04 -0.27666E-04 3024 0.312E-02 0.189E-01
DAV: 26 -0.775430456343E+03 -0.16496E-02 -0.14377E-03 4356 0.150E-01 0.217E-01
DAV: 27 -0.775431440094E+03 -0.98375E-03 -0.10967E-03 3096 0.839E-02 0.276E-01
DAV: 28 -0.775431983714E+03 -0.54362E-03 -0.19148E-04 3492 0.411E-02 0.290E-01
DAV: 29 -0.775430705771E+03 0.12779E-02 -0.55536E-04 4104 0.887E-02 0.223E-01
DAV: 30 -0.775429976055E+03 0.72972E-03 -0.82219E-04 3168 0.782E-02 0.166E-01
DAV: 31 -0.775429868135E+03 0.10792E-03 -0.20676E-04 2916 0.298E-02 0.150E-01
DAV: 32 -0.775429661397E+03 0.20674E-03 -0.77621E-05 3024 0.245E-02 0.141E-01
DAV: 33 -0.775429616342E+03 0.45056E-04 -0.25682E-05 2880 0.109E-02 0.139E-01
DAV: 34 -0.775429576112E+03 0.40230E-04 -0.60881E-06 2196 0.626E-03 0.138E-01
DAV: 35 -0.775429668234E+03 -0.92122E-04 -0.20733E-05 2448 0.136E-02 0.140E-01
DAV: 36 -0.775429756601E+03 -0.88367E-04 -0.33717E-05 2736 0.139E-02 0.145E-01
DAV: 37 -0.775430041453E+03 -0.28485E-03 -0.20982E-04 2844 0.359E-02 0.173E-01
DAV: 38 -0.775429855757E+03 0.18570E-03 -0.69142E-05 3240 0.219E-02 0.158E-01
DAV: 39 -0.775429576096E+03 0.27966E-03 -0.12372E-04 3240 0.316E-02 0.146E-01
DAV: 40 -0.775428943993E+03 0.63210E-03 -0.65814E-04 3348 0.766E-02 0.155E-01
DAV: 41 -0.775428799625E+03 0.14437E-03 -0.24022E-04 2880 0.332E-02 0.174E-01
DAV: 42 -0.775428708896E+03 0.90729E-04 -0.16522E-05 2736 0.103E-02 0.180E-01
DAV: 43 -0.775428733381E+03 -0.24485E-04 -0.13267E-05 2304 0.939E-03 0.169E-01
DAV: 44 -0.775429397786E+03 -0.66441E-03 -0.91526E-04 3384 0.873E-02 0.140E-01
DAV: 45 -0.775429628058E+03 -0.23027E-03 -0.19636E-04 3168 0.297E-02 0.144E-01
DAV: 46 -0.775429852015E+03 -0.22396E-03 -0.38670E-05 3276 0.206E-02 0.148E-01
DAV: 47 -0.775430131531E+03 -0.27952E-03 -0.10021E-04 3204 0.286E-02 0.164E-01
DAV: 48 -0.775430340621E+03 -0.20909E-03 -0.59647E-05 3024 0.219E-02 0.178E-01
DAV: 49 -0.775430336128E+03 0.44928E-05 -0.80353E-06 2124 0.532E-03
2692 T= 622. E= -.76666096E+03 F= -.77543034E+03 E0= -.77543476E+03 EK= 0.87694E+01 SP= 0.00E+00 SK= 0.00E+00
2693 T= 625. E= -.76641262E+03 F= -.77522368E+03 E0= -.77522368E+03 EK= 0.88111E+01 SP= 0.00E+00 SK= 0.00E+00
2694 T= 620. E= -.76695091E+03 F= -.77568663E+03 E0= -.77568663E+03 EK= 0.87357E+01 SP= 0.00E+00 SK= 0.00E+00
2695 T= 556. E= -.76590353E+03 F= -.77373774E+03 E0= -.77373774E+03 EK= 0.78342E+01 SP= 0.00E+00 SK= 0.00E+00
2696 T= 690. E= -.76577337E+03 F= -.77549923E+03 E0= -.77549923E+03 EK= 0.97259E+01 SP= 0.00E+00 SK= 0.00E+00
2697 T= 650. E= -.76568657E+03 F= -.77484940E+03 E0= -.77484940E+03 EK= 0.91628E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.764997243610E+03 0.10433E+02 -0.39826E+03 2592 0.131E+02
DAV: 2 -0.777943962259E+03 -0.12947E+02 -0.12942E+02 3168 0.208E+01
DAV: 3 -0.778079276153E+03 -0.13531E+00 -0.13530E+00 3168 0.220E+00
DAV: 4 -0.778083066476E+03 -0.37903E-02 -0.37900E-02 3168 0.330E-01 0.129E+01
DAV: 5 -0.774989888796E+03 0.30932E+01 -0.42933E+00 3024 0.528E+00 0.671E+00
DAV: 6 -0.774306480614E+03 0.68341E+00 -0.40769E+00 3168 0.496E+00 0.199E+00
DAV: 7 -0.774345444084E+03 -0.38963E-01 -0.80161E-01 2988 0.198E+00 0.178E+00
DAV: 8 -0.774341465894E+03 0.39782E-02 -0.56463E-02 3168 0.490E-01 0.107E+00
DAV: 9 -0.774335685670E+03 0.57802E-02 -0.25337E-02 3168 0.394E-01 0.433E-01
DAV: 10 -0.774333164867E+03 0.25208E-02 -0.62853E-03 3420 0.301E-01 0.169E-01
DAV: 11 -0.774333007096E+03 0.15777E-03 -0.66085E-03 3168 0.208E-01 0.954E-02
DAV: 12 -0.774332890934E+03 0.11616E-03 -0.81044E-04 3204 0.776E-02 0.519E-02
DAV: 13 -0.774332787515E+03 0.10342E-03 -0.15871E-04 3168 0.527E-02 0.238E-02
DAV: 14 -0.774332714223E+03 0.73292E-04 -0.16584E-04 3168 0.648E-02 0.181E-02
DAV: 15 -0.774332722469E+03 -0.82457E-05 -0.14592E-04 3168 0.258E-02 0.139E-02
DAV: 16 -0.774332721002E+03 0.14671E-05 -0.71384E-06 2016 0.747E-03
2698 T= 582. E= -.76613052E+03 F= -.77433272E+03 E0= -.77434046E+03 EK= 0.82022E+01 SP= 0.00E+00 SK= 0.00E+00
2699 T= 598. E= -.76603416E+03 F= -.77446377E+03 E0= -.77446377E+03 EK= 0.84296E+01 SP= 0.00E+00 SK= 0.00E+00
2700 T= 625. E= -.76541937E+03 F= -.77422139E+03 E0= -.77422139E+03 EK= 0.88020E+01 SP= 0.00E+00 SK= 0.00E+00
2701 T= 665. E= -.76550185E+03 F= -.77486950E+03 E0= -.77486950E+03 EK= 0.93676E+01 SP= 0.00E+00 SK= 0.00E+00
2702 T= 642. E= -.76615717E+03 F= -.77520000E+03 E0= -.77520000E+03 EK= 0.90428E+01 SP= 0.00E+00 SK= 0.00E+00
2703 T= 597. E= -.76692287E+03 F= -.77533731E+03 E0= -.77533731E+03 EK= 0.84144E+01 SP= 0.00E+00 SK= 0.00E+00
2704 T= 625. E= -.76797367E+03 F= -.77677286E+03 E0= -.77677286E+03 EK= 0.87992E+01 SP= 0.00E+00 SK= 0.00E+00
2705 T= 576. E= -.76683938E+03 F= -.77496158E+03 E0= -.77496158E+03 EK= 0.81222E+01 SP= 0.00E+00 SK= 0.00E+00
2706 T= 652. E= -.76613625E+03 F= -.77531556E+03 E0= -.77531556E+03 EK= 0.91793E+01 SP= 0.00E+00 SK= 0.00E+00
2707 T= 599. E= -.76682807E+03 F= -.77526840E+03 E0= -.77526840E+03 EK= 0.84403E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755712321652E+03 0.18620E+02 -0.63402E+03 2592 0.165E+02
DAV: 2 -0.780339317293E+03 -0.24627E+02 -0.24610E+02 3240 0.290E+01
DAV: 3 -0.780585811700E+03 -0.24649E+00 -0.24646E+00 3168 0.302E+00
DAV: 4 -0.780591677986E+03 -0.58663E-02 -0.58656E-02 3168 0.428E-01 0.156E+01
DAV: 5 -0.775928179399E+03 0.46635E+01 -0.61332E+00 3132 0.702E+00 0.823E+00
DAV: 6 -0.774892497394E+03 0.10357E+01 -0.54835E+00 3168 0.589E+00 0.277E+00
DAV: 7 -0.774919575613E+03 -0.27078E-01 -0.10605E+00 3168 0.253E+00 0.202E+00
DAV: 8 -0.774911309085E+03 0.82665E-02 -0.11490E-01 3168 0.755E-01 0.103E+00
DAV: 9 -0.774902740545E+03 0.85685E-02 -0.23940E-02 3168 0.463E-01 0.515E-01
DAV: 10 -0.774898837267E+03 0.39033E-02 -0.88296E-03 3168 0.399E-01 0.182E-01
DAV: 11 -0.774898350024E+03 0.48724E-03 -0.92654E-03 3168 0.276E-01 0.128E-01
DAV: 12 -0.774898180076E+03 0.16995E-03 -0.14780E-03 3168 0.980E-02 0.993E-02
DAV: 13 -0.774897926491E+03 0.25358E-03 -0.28530E-04 3168 0.652E-02 0.492E-02
DAV: 14 -0.774897737108E+03 0.18938E-03 -0.45418E-04 3168 0.111E-01 0.339E-02
DAV: 15 -0.774897752966E+03 -0.15858E-04 -0.35195E-04 3168 0.422E-02 0.225E-02
DAV: 16 -0.774897748327E+03 0.46389E-05 -0.42418E-05 3060 0.158E-02
2708 T= 561. E= -.76698662E+03 F= -.77489775E+03 E0= -.77490164E+03 EK= 0.79111E+01 SP= 0.00E+00 SK= 0.00E+00
2709 T= 629. E= -.76633474E+03 F= -.77519752E+03 E0= -.77519752E+03 EK= 0.88628E+01 SP= 0.00E+00 SK= 0.00E+00
2710 T= 622. E= -.76651331E+03 F= -.77527311E+03 E0= -.77527311E+03 EK= 0.87598E+01 SP= 0.00E+00 SK= 0.00E+00
2711 T= 674. E= -.76678292E+03 F= -.77628511E+03 E0= -.77628511E+03 EK= 0.95022E+01 SP= 0.00E+00 SK= 0.00E+00
2712 T= 628. E= -.76732043E+03 F= -.77616187E+03 E0= -.77616187E+03 EK= 0.88414E+01 SP= 0.00E+00 SK= 0.00E+00
2713 T= 647. E= -.76763381E+03 F= -.77675167E+03 E0= -.77675167E+03 EK= 0.91179E+01 SP= 0.00E+00 SK= 0.00E+00
2714 T= 626. E= -.76774334E+03 F= -.77656835E+03 E0= -.77656835E+03 EK= 0.88250E+01 SP= 0.00E+00 SK= 0.00E+00
2715 T= 576. E= -.76756300E+03 F= -.77567433E+03 E0= -.77567433E+03 EK= 0.81113E+01 SP= 0.00E+00 SK= 0.00E+00
2716 T= 561. E= -.76772106E+03 F= -.77563098E+03 E0= -.77563098E+03 EK= 0.79099E+01 SP= 0.00E+00 SK= 0.00E+00
2717 T= 629. E= -.76815582E+03 F= -.77701985E+03 E0= -.77701985E+03 EK= 0.88640E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753518653733E+03 0.21379E+02 -0.71940E+03 2592 0.176E+02
DAV: 2 -0.781137089997E+03 -0.27618E+02 -0.27603E+02 3168 0.304E+01
DAV: 3 -0.781432783301E+03 -0.29569E+00 -0.29563E+00 3168 0.328E+00
DAV: 4 -0.781440443953E+03 -0.76607E-02 -0.76596E-02 3168 0.482E-01 0.163E+01
DAV: 5 -0.776824986313E+03 0.46155E+01 -0.68519E+00 3132 0.680E+00 0.860E+00
DAV: 6 -0.775844917302E+03 0.98007E+00 -0.59952E+00 3168 0.597E+00 0.275E+00
DAV: 7 -0.775879816581E+03 -0.34899E-01 -0.12202E+00 3168 0.262E+00 0.225E+00
DAV: 8 -0.775877161498E+03 0.26551E-02 -0.19963E-01 3060 0.888E-01 0.134E+00
DAV: 9 -0.775869263677E+03 0.78978E-02 -0.11153E-01 3168 0.580E-01 0.753E-01
DAV: 10 -0.775863647212E+03 0.56165E-02 -0.59070E-02 3420 0.432E-01 0.339E-01
DAV: 11 -0.775861913639E+03 0.17336E-02 -0.12653E-02 3420 0.271E-01 0.128E-01
DAV: 12 -0.775861853354E+03 0.60284E-04 -0.30261E-03 3168 0.138E-01 0.103E-01
DAV: 13 -0.775861764823E+03 0.88531E-04 -0.45898E-04 3240 0.587E-02 0.581E-02
DAV: 14 -0.775861625378E+03 0.13945E-03 -0.30980E-04 3204 0.749E-02 0.200E-02
DAV: 15 -0.775861606426E+03 0.18952E-04 -0.17010E-04 3384 0.401E-02 0.158E-02
DAV: 16 -0.775861603485E+03 0.29409E-05 -0.63104E-05 3168 0.223E-02
2718 T= 620. E= -.76712533E+03 F= -.77586160E+03 E0= -.77588089E+03 EK= 0.87363E+01 SP= 0.00E+00 SK= 0.00E+00
2719 T= 758. E= -.76637491E+03 F= -.77704931E+03 E0= -.77704931E+03 EK= 0.10674E+02 SP= 0.00E+00 SK= 0.00E+00
2720 T= 642. E= -.76687895E+03 F= -.77591930E+03 E0= -.77591930E+03 EK= 0.90403E+01 SP= 0.00E+00 SK= 0.00E+00
2721 T= 601. E= -.76709351E+03 F= -.77556276E+03 E0= -.77556276E+03 EK= 0.84693E+01 SP= 0.00E+00 SK= 0.00E+00
2722 T= 603. E= -.76782172E+03 F= -.77632105E+03 E0= -.77632105E+03 EK= 0.84993E+01 SP= 0.00E+00 SK= 0.00E+00
2723 T= 605. E= -.76850899E+03 F= -.77703761E+03 E0= -.77703761E+03 EK= 0.85286E+01 SP= 0.00E+00 SK= 0.00E+00
2724 T= 611. E= -.76844613E+03 F= -.77706042E+03 E0= -.77706042E+03 EK= 0.86143E+01 SP= 0.00E+00 SK= 0.00E+00
2725 T= 537. E= -.76932310E+03 F= -.77688700E+03 E0= -.77688700E+03 EK= 0.75639E+01 SP= 0.00E+00 SK= 0.00E+00
2726 T= 557. E= -.76997131E+03 F= -.77782156E+03 E0= -.77782156E+03 EK= 0.78503E+01 SP= 0.00E+00 SK= 0.00E+00
2727 T= 549. E= -.77015118E+03 F= -.77788878E+03 E0= -.77788878E+03 EK= 0.77376E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752483563660E+03 0.23378E+02 -0.75553E+03 2592 0.180E+02
DAV: 2 -0.782609402891E+03 -0.30126E+02 -0.30109E+02 3168 0.315E+01
DAV: 3 -0.782942131703E+03 -0.33273E+00 -0.33268E+00 3168 0.346E+00
DAV: 4 -0.782950720513E+03 -0.85888E-02 -0.85878E-02 3168 0.510E-01 0.157E+01
DAV: 5 -0.778528484073E+03 0.44222E+01 -0.61198E+00 3060 0.658E+00 0.823E+00
DAV: 6 -0.777639712327E+03 0.88877E+00 -0.64149E+00 3168 0.587E+00 0.281E+00
DAV: 7 -0.777687741389E+03 -0.48029E-01 -0.11610E+00 3168 0.239E+00 0.246E+00
DAV: 8 -0.777673972844E+03 0.13769E-01 -0.24155E-01 3168 0.908E-01 0.166E+00
DAV: 9 -0.777669577604E+03 0.43952E-02 -0.32780E-01 3924 0.776E-01 0.102E+00
DAV: 10 -0.777659010584E+03 0.10567E-01 -0.33218E-02 3528 0.453E-01 0.537E-01
DAV: 11 -0.777655271317E+03 0.37393E-02 -0.31426E-02 3168 0.384E-01 0.195E-01
DAV: 12 -0.777655333230E+03 -0.61913E-04 -0.74840E-03 3168 0.165E-01 0.139E-01
DAV: 13 -0.777655204994E+03 0.12824E-03 -0.12611E-03 3276 0.661E-02 0.871E-02
DAV: 14 -0.777655159840E+03 0.45154E-04 -0.17544E-03 3420 0.825E-02 0.653E-02
DAV: 15 -0.777655053450E+03 0.10639E-03 -0.77556E-04 3528 0.578E-02 0.307E-02
DAV: 16 -0.777655036758E+03 0.16692E-04 -0.20067E-04 3312 0.323E-02 0.178E-02
DAV: 17 -0.777655033292E+03 0.34658E-05 -0.68603E-05 2664 0.230E-02
2728 T= 548. E= -.76993061E+03 F= -.77765503E+03 E0= -.77768443E+03 EK= 0.77244E+01 SP= 0.00E+00 SK= 0.00E+00
2729 T= 553. E= -.76967587E+03 F= -.77746051E+03 E0= -.77746051E+03 EK= 0.77846E+01 SP= 0.00E+00 SK= 0.00E+00
2730 T= 513. E= -.76951615E+03 F= -.77675052E+03 E0= -.77675052E+03 EK= 0.72344E+01 SP= 0.00E+00 SK= 0.00E+00
2731 T= 535. E= -.76937888E+03 F= -.77691480E+03 E0= -.77691480E+03 EK= 0.75359E+01 SP= 0.00E+00 SK= 0.00E+00
2732 T= 561. E= -.76952185E+03 F= -.77742412E+03 E0= -.77742412E+03 EK= 0.79023E+01 SP= 0.00E+00 SK= 0.00E+00
2733 T= 565. E= -.76867020E+03 F= -.77663409E+03 E0= -.77663409E+03 EK= 0.79639E+01 SP= 0.00E+00 SK= 0.00E+00
2734 T= 610. E= -.76788252E+03 F= -.77647642E+03 E0= -.77647642E+03 EK= 0.85939E+01 SP= 0.00E+00 SK= 0.00E+00
2735 T= 603. E= -.76752956E+03 F= -.77601977E+03 E0= -.77601977E+03 EK= 0.84902E+01 SP= 0.00E+00 SK= 0.00E+00
2736 T= 584. E= -.76737300E+03 F= -.77559824E+03 E0= -.77559824E+03 EK= 0.82252E+01 SP= 0.00E+00 SK= 0.00E+00
2737 T= 610. E= -.76810412E+03 F= -.77669324E+03 E0= -.77669324E+03 EK= 0.85891E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754573782628E+03 0.23081E+02 -0.70332E+03 2592 0.174E+02
DAV: 2 -0.782189615719E+03 -0.27616E+02 -0.27601E+02 3096 0.300E+01
DAV: 3 -0.782486058813E+03 -0.29644E+00 -0.29639E+00 3168 0.330E+00
DAV: 4 -0.782493849859E+03 -0.77910E-02 -0.77901E-02 3168 0.482E-01 0.155E+01
DAV: 5 -0.777710067001E+03 0.47838E+01 -0.61504E+00 3024 0.644E+00 0.800E+00
DAV: 6 -0.776725056881E+03 0.98501E+00 -0.62251E+00 3168 0.577E+00 0.253E+00
DAV: 7 -0.776759880274E+03 -0.34823E-01 -0.10805E+00 3060 0.249E+00 0.230E+00
DAV: 8 -0.776763046625E+03 -0.31664E-02 -0.31530E-01 2916 0.896E-01 0.163E+00
DAV: 9 -0.776764865243E+03 -0.18186E-02 -0.48110E-01 3708 0.811E-01 0.117E+00
DAV: 10 -0.776756898409E+03 0.79668E-02 -0.27790E-02 3168 0.452E-01 0.828E-01
DAV: 11 -0.776750510273E+03 0.63881E-02 -0.10787E-01 3024 0.467E-01 0.849E-01
DAV: 12 -0.776744586935E+03 0.59233E-02 -0.12547E-02 3168 0.222E-01 0.515E-01
DAV: 13 -0.776742813239E+03 0.17737E-02 -0.54775E-03 3096 0.149E-01 0.305E-01
DAV: 14 -0.776742328034E+03 0.48520E-03 -0.44693E-03 3060 0.128E-01 0.906E-02
DAV: 15 -0.776742491147E+03 -0.16311E-03 -0.81764E-04 3168 0.819E-02 0.575E-02
DAV: 16 -0.776742482269E+03 0.88775E-05 -0.15269E-04 3168 0.351E-02 0.392E-02
DAV: 17 -0.776742458339E+03 0.23930E-04 -0.42097E-05 2808 0.263E-02 0.253E-02
DAV: 18 -0.776742447954E+03 0.10385E-04 -0.67505E-05 2772 0.256E-02 0.147E-02
DAV: 19 -0.776742447828E+03 0.12657E-06 -0.38771E-05 2232 0.138E-02
2738 T= 594. E= -.76837381E+03 F= -.77674245E+03 E0= -.77675652E+03 EK= 0.83686E+01 SP= 0.00E+00 SK= 0.00E+00
2739 T= 567. E= -.76748172E+03 F= -.77547228E+03 E0= -.77547228E+03 EK= 0.79906E+01 SP= 0.00E+00 SK= 0.00E+00
2740 T= 653. E= -.76688147E+03 F= -.77608562E+03 E0= -.77608562E+03 EK= 0.92041E+01 SP= 0.00E+00 SK= 0.00E+00
2741 T= 615. E= -.76667883E+03 F= -.77534386E+03 E0= -.77534386E+03 EK= 0.86650E+01 SP= 0.00E+00 SK= 0.00E+00
2742 T= 533. E= -.76640141E+03 F= -.77390438E+03 E0= -.77390438E+03 EK= 0.75030E+01 SP= 0.00E+00 SK= 0.00E+00
2743 T= 559. E= -.76679130E+03 F= -.77466549E+03 E0= -.77466549E+03 EK= 0.78742E+01 SP= 0.00E+00 SK= 0.00E+00
2744 T= 528. E= -.76687121E+03 F= -.77431686E+03 E0= -.77431686E+03 EK= 0.74457E+01 SP= 0.00E+00 SK= 0.00E+00
2745 T= 590. E= -.76733588E+03 F= -.77564982E+03 E0= -.77564982E+03 EK= 0.83139E+01 SP= 0.00E+00 SK= 0.00E+00
2746 T= 548. E= -.76745933E+03 F= -.77517403E+03 E0= -.77517403E+03 EK= 0.77147E+01 SP= 0.00E+00 SK= 0.00E+00
2747 T= 639. E= -.76722473E+03 F= -.77622427E+03 E0= -.77622427E+03 EK= 0.89995E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755014150314E+03 0.21728E+02 -0.68788E+03 2592 0.171E+02
DAV: 2 -0.782152601497E+03 -0.27138E+02 -0.27122E+02 3168 0.299E+01
DAV: 3 -0.782446797803E+03 -0.29420E+00 -0.29413E+00 3168 0.327E+00
DAV: 4 -0.782454784502E+03 -0.79867E-02 -0.79855E-02 3168 0.482E-01 0.151E+01
DAV: 5 -0.777830291710E+03 0.46245E+01 -0.53216E+00 3060 0.636E+00 0.789E+00
DAV: 6 -0.776787948995E+03 0.10423E+01 -0.66571E+00 3168 0.635E+00 0.262E+00
DAV: 7 -0.776792017817E+03 -0.40688E-02 -0.13757E+00 3168 0.273E+00 0.234E+00
DAV: 8 -0.776779620034E+03 0.12398E-01 -0.33322E-01 3132 0.980E-01 0.151E+00
DAV: 9 -0.776766876815E+03 0.12743E-01 -0.16449E-01 3492 0.665E-01 0.902E-01
DAV: 10 -0.776755392871E+03 0.11484E-01 -0.53871E-02 3780 0.560E-01 0.408E-01
DAV: 11 -0.776751888692E+03 0.35042E-02 -0.24204E-02 3456 0.396E-01 0.206E-01
DAV: 12 -0.776750881243E+03 0.10074E-02 -0.85253E-03 3240 0.235E-01 0.148E-01
DAV: 13 -0.776750635125E+03 0.24612E-03 -0.14836E-03 3168 0.917E-02 0.104E-01
DAV: 14 -0.776750182613E+03 0.45251E-03 -0.51950E-04 3240 0.103E-01 0.421E-02
DAV: 15 -0.776749946881E+03 0.23573E-03 -0.66588E-04 3420 0.119E-01 0.264E-02
DAV: 16 -0.776749967158E+03 -0.20277E-04 -0.42961E-04 3168 0.465E-02 0.211E-02
DAV: 17 -0.776749965894E+03 0.12648E-05 -0.31299E-05 2592 0.121E-02
2748 T= 658. E= -.76748484E+03 F= -.77674997E+03 E0= -.77677194E+03 EK= 0.92651E+01 SP= 0.00E+00 SK= 0.00E+00
2749 T= 611. E= -.76702967E+03 F= -.77563880E+03 E0= -.77563880E+03 EK= 0.86091E+01 SP= 0.00E+00 SK= 0.00E+00
2750 T= 663. E= -.76729172E+03 F= -.77662812E+03 E0= -.77662812E+03 EK= 0.93364E+01 SP= 0.00E+00 SK= 0.00E+00
2751 T= 635. E= -.76657942E+03 F= -.77552147E+03 E0= -.77552147E+03 EK= 0.89420E+01 SP= 0.00E+00 SK= 0.00E+00
2752 T= 664. E= -.76467763E+03 F= -.77402959E+03 E0= -.77402959E+03 EK= 0.93520E+01 SP= 0.00E+00 SK= 0.00E+00
2753 T= 706. E= -.76406808E+03 F= -.77401924E+03 E0= -.77401924E+03 EK= 0.99512E+01 SP= 0.00E+00 SK= 0.00E+00
2754 T= 595. E= -.76470395E+03 F= -.77309123E+03 E0= -.77309123E+03 EK= 0.83873E+01 SP= 0.00E+00 SK= 0.00E+00
2755 T= 615. E= -.76518690E+03 F= -.77384653E+03 E0= -.77384653E+03 EK= 0.86596E+01 SP= 0.00E+00 SK= 0.00E+00
2756 T= 587. E= -.76571829E+03 F= -.77398757E+03 E0= -.77398757E+03 EK= 0.82693E+01 SP= 0.00E+00 SK= 0.00E+00
2757 T= 590. E= -.76644441E+03 F= -.77476108E+03 E0= -.77476108E+03 EK= 0.83167E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749177526733E+03 0.27572E+02 -0.74600E+03 2592 0.178E+02
DAV: 2 -0.780276348581E+03 -0.31099E+02 -0.31078E+02 3024 0.321E+01
DAV: 3 -0.780611926744E+03 -0.33558E+00 -0.33551E+00 3060 0.345E+00
DAV: 4 -0.780620282048E+03 -0.83553E-02 -0.83541E-02 3132 0.510E-01 0.147E+01
DAV: 5 -0.775957732087E+03 0.46625E+01 -0.56465E+00 3636 0.691E+00 0.783E+00
DAV: 6 -0.774858206338E+03 0.10995E+01 -0.53388E+00 3168 0.590E+00 0.261E+00
DAV: 7 -0.774913130005E+03 -0.54924E-01 -0.12561E+00 2916 0.259E+00 0.190E+00
DAV: 8 -0.774892731537E+03 0.20398E-01 -0.13931E-01 3276 0.744E-01 0.118E+00
DAV: 9 -0.774880126051E+03 0.12605E-01 -0.45646E-02 2916 0.457E-01 0.536E-01
DAV: 10 -0.774873930665E+03 0.61954E-02 -0.10382E-02 3204 0.440E-01 0.195E-01
DAV: 11 -0.774872149803E+03 0.17809E-02 -0.10287E-02 3636 0.379E-01 0.125E-01
DAV: 12 -0.774872315805E+03 -0.16600E-03 -0.42545E-03 3132 0.148E-01 0.124E-01
DAV: 13 -0.774872105099E+03 0.21071E-03 -0.27770E-04 3168 0.437E-02 0.805E-02
DAV: 14 -0.774871786152E+03 0.31895E-03 -0.75034E-04 3168 0.112E-01 0.227E-02
DAV: 15 -0.774871791651E+03 -0.54992E-05 -0.26120E-04 3204 0.368E-02 0.146E-02
DAV: 16 -0.774871792909E+03 -0.12581E-05 -0.50331E-05 3168 0.183E-02
2758 T= 621. E= -.76612020E+03 F= -.77487179E+03 E0= -.77487566E+03 EK= 0.87516E+01 SP= 0.00E+00 SK= 0.00E+00
2759 T= 607. E= -.76651550E+03 F= -.77506917E+03 E0= -.77506917E+03 EK= 0.85537E+01 SP= 0.00E+00 SK= 0.00E+00
2760 T= 597. E= -.76643827E+03 F= -.77484926E+03 E0= -.77484926E+03 EK= 0.84110E+01 SP= 0.00E+00 SK= 0.00E+00
2761 T= 628. E= -.76666302E+03 F= -.77550646E+03 E0= -.77550646E+03 EK= 0.88434E+01 SP= 0.00E+00 SK= 0.00E+00
2762 T= 607. E= -.76715112E+03 F= -.77570734E+03 E0= -.77570734E+03 EK= 0.85562E+01 SP= 0.00E+00 SK= 0.00E+00
2763 T= 592. E= -.76766295E+03 F= -.77600872E+03 E0= -.77600872E+03 EK= 0.83458E+01 SP= 0.00E+00 SK= 0.00E+00
2764 T= 577. E= -.76751889E+03 F= -.77564470E+03 E0= -.77564470E+03 EK= 0.81258E+01 SP= 0.00E+00 SK= 0.00E+00
2765 T= 557. E= -.76831032E+03 F= -.77615985E+03 E0= -.77615985E+03 EK= 0.78495E+01 SP= 0.00E+00 SK= 0.00E+00
2766 T= 493. E= -.76876112E+03 F= -.77571333E+03 E0= -.77571333E+03 EK= 0.69522E+01 SP= 0.00E+00 SK= 0.00E+00
2767 T= 512. E= -.76916129E+03 F= -.77638010E+03 E0= -.77638010E+03 EK= 0.72188E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747370301010E+03 0.27501E+02 -0.77334E+03 2592 0.182E+02
DAV: 2 -0.781428589347E+03 -0.34058E+02 -0.34036E+02 3024 0.334E+01
DAV: 3 -0.781812435108E+03 -0.38385E+00 -0.38378E+00 3168 0.378E+00
DAV: 4 -0.781821841521E+03 -0.94064E-02 -0.94054E-02 3060 0.537E-01 0.147E+01
DAV: 5 -0.777339811571E+03 0.44820E+01 -0.56925E+00 3132 0.641E+00 0.768E+00
DAV: 6 -0.776377849895E+03 0.96196E+00 -0.58880E+00 3168 0.578E+00 0.238E+00
DAV: 7 -0.776425015900E+03 -0.47166E-01 -0.10920E+00 3168 0.249E+00 0.193E+00
DAV: 8 -0.776422837947E+03 0.21780E-02 -0.99828E-02 3168 0.694E-01 0.100E+00
DAV: 9 -0.776417168960E+03 0.56690E-02 -0.24522E-02 3168 0.401E-01 0.444E-01
DAV: 10 -0.776415215264E+03 0.19537E-02 -0.67304E-03 3312 0.322E-01 0.171E-01
DAV: 11 -0.776415217716E+03 -0.24525E-05 -0.72651E-03 3168 0.211E-01 0.119E-01
DAV: 12 -0.776415119693E+03 0.98023E-04 -0.68899E-04 3168 0.626E-02 0.803E-02
DAV: 13 -0.776414982606E+03 0.13709E-03 -0.26413E-04 3204 0.580E-02 0.345E-02
DAV: 14 -0.776414910455E+03 0.72151E-04 -0.24820E-04 3312 0.753E-02 0.349E-02
DAV: 15 -0.776414906780E+03 0.36749E-05 -0.17003E-04 3168 0.318E-02 0.177E-02
DAV: 16 -0.776414905392E+03 0.13880E-05 -0.24612E-05 2196 0.113E-02
2768 T= 508. E= -.76925812E+03 F= -.77641491E+03 E0= -.77641908E+03 EK= 0.71568E+01 SP= 0.00E+00 SK= 0.00E+00
2769 T= 535. E= -.76908285E+03 F= -.77661930E+03 E0= -.77661930E+03 EK= 0.75364E+01 SP= 0.00E+00 SK= 0.00E+00
2770 T= 473. E= -.76898691E+03 F= -.77564904E+03 E0= -.77564904E+03 EK= 0.66621E+01 SP= 0.00E+00 SK= 0.00E+00
2771 T= 527. E= -.76859017E+03 F= -.77601913E+03 E0= -.77601913E+03 EK= 0.74290E+01 SP= 0.00E+00 SK= 0.00E+00
2772 T= 554. E= -.76885463E+03 F= -.77666180E+03 E0= -.77666180E+03 EK= 0.78072E+01 SP= 0.00E+00 SK= 0.00E+00
2773 T= 546. E= -.76789601E+03 F= -.77559189E+03 E0= -.77559189E+03 EK= 0.76959E+01 SP= 0.00E+00 SK= 0.00E+00
2774 T= 664. E= -.76600596E+03 F= -.77536643E+03 E0= -.77536643E+03 EK= 0.93605E+01 SP= 0.00E+00 SK= 0.00E+00
2775 T= 575. E= -.76604651E+03 F= -.77415081E+03 E0= -.77415081E+03 EK= 0.81043E+01 SP= 0.00E+00 SK= 0.00E+00
2776 T= 524. E= -.76626368E+03 F= -.77364473E+03 E0= -.77364473E+03 EK= 0.73811E+01 SP= 0.00E+00 SK= 0.00E+00
2777 T= 481. E= -.76640129E+03 F= -.77318216E+03 E0= -.77318216E+03 EK= 0.67809E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752876117804E+03 0.23539E+02 -0.64914E+03 2700 0.167E+02
DAV: 2 -0.778252185920E+03 -0.25376E+02 -0.25362E+02 3060 0.289E+01
DAV: 3 -0.778528892946E+03 -0.27671E+00 -0.27666E+00 3132 0.314E+00
DAV: 4 -0.778536111980E+03 -0.72190E-02 -0.72181E-02 3132 0.463E-01 0.149E+01
DAV: 5 -0.774254130881E+03 0.42820E+01 -0.59702E+00 3204 0.663E+00 0.770E+00
DAV: 6 -0.773335835032E+03 0.91830E+00 -0.58217E+00 3240 0.554E+00 0.310E+00
DAV: 7 -0.773330972152E+03 0.48629E-02 -0.11384E+00 3024 0.226E+00 0.220E+00
DAV: 8 -0.773314882952E+03 0.16089E-01 -0.13727E-01 3168 0.851E-01 0.118E+00
DAV: 9 -0.773307248086E+03 0.76349E-02 -0.21612E-02 3420 0.531E-01 0.537E-01
DAV: 10 -0.773301565279E+03 0.56828E-02 -0.15137E-02 3168 0.465E-01 0.177E-01
DAV: 11 -0.773301533102E+03 0.32177E-04 -0.11328E-02 3168 0.274E-01 0.162E-01
DAV: 12 -0.773301419274E+03 0.11383E-03 -0.12978E-03 3168 0.761E-02 0.133E-01
DAV: 13 -0.773301056385E+03 0.36289E-03 -0.39315E-04 3168 0.834E-02 0.690E-02
DAV: 14 -0.773300877376E+03 0.17901E-03 -0.90370E-04 3312 0.115E-01 0.422E-02
DAV: 15 -0.773300883276E+03 -0.59002E-05 -0.34886E-04 3096 0.468E-02 0.214E-02
DAV: 16 -0.773300884583E+03 -0.13062E-05 -0.47545E-05 3060 0.142E-02
2778 T= 495. E= -.76632864E+03 F= -.77330088E+03 E0= -.77330475E+03 EK= 0.69722E+01 SP= 0.00E+00 SK= 0.00E+00
2779 T= 574. E= -.76643089E+03 F= -.77451450E+03 E0= -.77451450E+03 EK= 0.80836E+01 SP= 0.00E+00 SK= 0.00E+00
2780 T= 607. E= -.76689003E+03 F= -.77543587E+03 E0= -.77543587E+03 EK= 0.85458E+01 SP= 0.00E+00 SK= 0.00E+00
2781 T= 625. E= -.76675730E+03 F= -.77555677E+03 E0= -.77555677E+03 EK= 0.87995E+01 SP= 0.00E+00 SK= 0.00E+00
2782 T= 687. E= -.76755391E+03 F= -.77723665E+03 E0= -.77723665E+03 EK= 0.96827E+01 SP= 0.00E+00 SK= 0.00E+00
2783 T= 620. E= -.76624385E+03 F= -.77498215E+03 E0= -.77498215E+03 EK= 0.87383E+01 SP= 0.00E+00 SK= 0.00E+00
2784 T= 707. E= -.76548699E+03 F= -.77545357E+03 E0= -.77545357E+03 EK= 0.99666E+01 SP= 0.00E+00 SK= 0.00E+00
2785 T= 561. E= -.76622845E+03 F= -.77413828E+03 E0= -.77413828E+03 EK= 0.79098E+01 SP= 0.00E+00 SK= 0.00E+00
2786 T= 540. E= -.76591300E+03 F= -.77352460E+03 E0= -.77352460E+03 EK= 0.76116E+01 SP= 0.00E+00 SK= 0.00E+00
2787 T= 607. E= -.76570737E+03 F= -.77426063E+03 E0= -.77426063E+03 EK= 0.85533E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750260589680E+03 0.23040E+02 -0.74850E+03 2592 0.179E+02
DAV: 2 -0.780023811965E+03 -0.29763E+02 -0.29742E+02 3024 0.314E+01
DAV: 3 -0.780351719483E+03 -0.32791E+00 -0.32783E+00 3132 0.347E+00
DAV: 4 -0.780360281624E+03 -0.85621E-02 -0.85609E-02 3168 0.505E-01 0.159E+01
DAV: 5 -0.775280285240E+03 0.50800E+01 -0.60693E+00 3132 0.678E+00 0.838E+00
DAV: 6 -0.774042488611E+03 0.12378E+01 -0.67781E+00 3168 0.642E+00 0.280E+00
DAV: 7 -0.774065580725E+03 -0.23092E-01 -0.16017E+00 3312 0.275E+00 0.241E+00
DAV: 8 -0.774039629670E+03 0.25951E-01 -0.17201E-01 3132 0.922E-01 0.146E+00
DAV: 9 -0.774033947607E+03 0.56821E-02 -0.84972E-02 3312 0.632E-01 0.908E-01
DAV: 10 -0.774023386088E+03 0.10562E-01 -0.48980E-02 3600 0.539E-01 0.420E-01
DAV: 11 -0.774020950163E+03 0.24359E-02 -0.21054E-02 3384 0.392E-01 0.229E-01
DAV: 12 -0.774020625216E+03 0.32495E-03 -0.70720E-03 3168 0.200E-01 0.146E-01
DAV: 13 -0.774020438587E+03 0.18663E-03 -0.90845E-04 3168 0.746E-02 0.976E-02
DAV: 14 -0.774020120280E+03 0.31831E-03 -0.71175E-04 3240 0.960E-02 0.438E-02
DAV: 15 -0.774019950724E+03 0.16956E-03 -0.44115E-04 3456 0.101E-01 0.313E-02
DAV: 16 -0.774019944353E+03 0.63713E-05 -0.31785E-04 3168 0.504E-02 0.155E-02
DAV: 17 -0.774019945791E+03 -0.14384E-05 -0.50748E-05 3024 0.164E-02
2788 T= 657. E= -.76476013E+03 F= -.77401995E+03 E0= -.77404550E+03 EK= 0.92598E+01 SP= 0.00E+00 SK= 0.00E+00
2789 T= 853. E= -.76436383E+03 F= -.77637796E+03 E0= -.77637796E+03 EK= 0.12014E+02 SP= 0.00E+00 SK= 0.00E+00
2790 T= 656. E= -.76291841E+03 F= -.77216688E+03 E0= -.77216688E+03 EK= 0.92485E+01 SP= 0.00E+00 SK= 0.00E+00
2791 T= 790. E= -.76199007E+03 F= -.77311879E+03 E0= -.77311879E+03 EK= 0.11129E+02 SP= 0.00E+00 SK= 0.00E+00
2792 T= 660. E= -.76276616E+03 F= -.77206186E+03 E0= -.77206186E+03 EK= 0.92957E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.765737207637E+03 0.82827E+01 -0.27511E+03 2880 0.110E+02
DAV: 2 -0.775522024656E+03 -0.97848E+01 -0.97776E+01 2880 0.178E+01
DAV: 3 -0.775639306484E+03 -0.11728E+00 -0.11727E+00 3168 0.199E+00
DAV: 4 -0.775642312579E+03 -0.30061E-02 -0.30059E-02 3024 0.289E-01 0.118E+01
DAV: 5 -0.772428802122E+03 0.32135E+01 -0.50800E+00 3456 0.653E+00 0.614E+00
DAV: 6 -0.771726033957E+03 0.70277E+00 -0.31780E+00 3168 0.461E+00 0.256E+00
DAV: 7 -0.771729883599E+03 -0.38496E-02 -0.81665E-01 2916 0.219E+00 0.157E+00
DAV: 8 -0.771710555609E+03 0.19328E-01 -0.90691E-02 3276 0.662E-01 0.903E-01
DAV: 9 -0.771700059972E+03 0.10496E-01 -0.25670E-02 3060 0.395E-01 0.334E-01
DAV: 10 -0.771696902883E+03 0.31571E-02 -0.63716E-03 3420 0.340E-01 0.137E-01
DAV: 11 -0.771696273253E+03 0.62963E-03 -0.55446E-03 3492 0.260E-01 0.103E-01
DAV: 12 -0.771696263650E+03 0.96034E-05 -0.16268E-03 3168 0.927E-02 0.935E-02
DAV: 13 -0.771696083779E+03 0.17987E-03 -0.25220E-04 3168 0.522E-02 0.398E-02
DAV: 14 -0.771695961434E+03 0.12235E-03 -0.31390E-04 3168 0.835E-02 0.201E-02
DAV: 15 -0.771695969756E+03 -0.83219E-05 -0.21372E-04 3168 0.353E-02 0.135E-02
DAV: 16 -0.771695970021E+03 -0.26486E-06 -0.19725E-05 2340 0.986E-03
2793 T= 637. E= -.76271679E+03 F= -.77169597E+03 E0= -.77170444E+03 EK= 0.89792E+01 SP= 0.00E+00 SK= 0.00E+00
2794 T= 709. E= -.76305436E+03 F= -.77304618E+03 E0= -.77304618E+03 EK= 0.99918E+01 SP= 0.00E+00 SK= 0.00E+00
2795 T= 781. E= -.76415192E+03 F= -.77515676E+03 E0= -.77515676E+03 EK= 0.11005E+02 SP= 0.00E+00 SK= 0.00E+00
2796 T= 663. E= -.76276583E+03 F= -.77210646E+03 E0= -.77210646E+03 EK= 0.93406E+01 SP= 0.00E+00 SK= 0.00E+00
2797 T= 763. E= -.76183596E+03 F= -.77258185E+03 E0= -.77258185E+03 EK= 0.10746E+02 SP= 0.00E+00 SK= 0.00E+00
2798 T= 682. E= -.76216230E+03 F= -.77176961E+03 E0= -.77176961E+03 EK= 0.96073E+01 SP= 0.00E+00 SK= 0.00E+00
2799 T= 750. E= -.76277376E+03 F= -.77334705E+03 E0= -.77334705E+03 EK= 0.10573E+02 SP= 0.00E+00 SK= 0.00E+00
2800 T= 687. E= -.76345177E+03 F= -.77313335E+03 E0= -.77313335E+03 EK= 0.96816E+01 SP= 0.00E+00 SK= 0.00E+00
2801 T= 708. E= -.76451100E+03 F= -.77448444E+03 E0= -.77448444E+03 EK= 0.99734E+01 SP= 0.00E+00 SK= 0.00E+00
2802 T= 615. E= -.76472741E+03 F= -.77339359E+03 E0= -.77339359E+03 EK= 0.86662E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754270383385E+03 0.17426E+02 -0.62543E+03 2592 0.163E+02
DAV: 2 -0.779327108161E+03 -0.25057E+02 -0.25036E+02 3168 0.286E+01
DAV: 3 -0.779621285415E+03 -0.29418E+00 -0.29410E+00 3168 0.327E+00
DAV: 4 -0.779629413563E+03 -0.81281E-02 -0.81266E-02 3168 0.475E-01 0.155E+01
DAV: 5 -0.774517791737E+03 0.51116E+01 -0.79030E+00 3456 0.743E+00 0.823E+00
DAV: 6 -0.773287680121E+03 0.12301E+01 -0.55744E+00 3168 0.602E+00 0.313E+00
DAV: 7 -0.773264557243E+03 0.23123E-01 -0.12165E+00 3168 0.277E+00 0.215E+00
DAV: 8 -0.773237154339E+03 0.27403E-01 -0.14042E-01 3168 0.870E-01 0.126E+00
DAV: 9 -0.773216290462E+03 0.20864E-01 -0.31031E-02 3168 0.608E-01 0.479E-01
DAV: 10 -0.773207285975E+03 0.90045E-02 -0.19105E-02 3348 0.571E-01 0.194E-01
DAV: 11 -0.773206561225E+03 0.72475E-03 -0.16988E-02 3168 0.418E-01 0.181E-01
DAV: 12 -0.773206492606E+03 0.68619E-04 -0.39850E-03 3060 0.139E-01 0.180E-01
DAV: 13 -0.773206321280E+03 0.17133E-03 -0.28733E-04 3168 0.380E-02 0.141E-01
DAV: 14 -0.773205900261E+03 0.42102E-03 -0.18345E-03 3168 0.118E-01 0.827E-02
DAV: 15 -0.773205877475E+03 0.22786E-04 -0.39438E-04 3384 0.565E-02 0.600E-02
DAV: 16 -0.773205866911E+03 0.10564E-04 -0.27035E-04 2952 0.348E-02 0.146E-02
DAV: 17 -0.773205867258E+03 -0.34712E-06 -0.11880E-05 2160 0.791E-03
2803 T= 601. E= -.76473195E+03 F= -.77320587E+03 E0= -.77321010E+03 EK= 0.84739E+01 SP= 0.00E+00 SK= 0.00E+00
2804 T= 613. E= -.76516006E+03 F= -.77379607E+03 E0= -.77379607E+03 EK= 0.86360E+01 SP= 0.00E+00 SK= 0.00E+00
2805 T= 638. E= -.76423558E+03 F= -.77322626E+03 E0= -.77322626E+03 EK= 0.89907E+01 SP= 0.00E+00 SK= 0.00E+00
2806 T= 686. E= -.76370096E+03 F= -.77336577E+03 E0= -.77336577E+03 EK= 0.96648E+01 SP= 0.00E+00 SK= 0.00E+00
2807 T= 619. E= -.76368287E+03 F= -.77240446E+03 E0= -.77240446E+03 EK= 0.87216E+01 SP= 0.00E+00 SK= 0.00E+00
2808 T= 675. E= -.76348539E+03 F= -.77299314E+03 E0= -.77299314E+03 EK= 0.95078E+01 SP= 0.00E+00 SK= 0.00E+00
2809 T= 718. E= -.76348165E+03 F= -.77359307E+03 E0= -.77359307E+03 EK= 0.10111E+02 SP= 0.00E+00 SK= 0.00E+00
2810 T= 758. E= -.76434137E+03 F= -.77502767E+03 E0= -.77502767E+03 EK= 0.10686E+02 SP= 0.00E+00 SK= 0.00E+00
2811 T= 663. E= -.76296958E+03 F= -.77231167E+03 E0= -.77231167E+03 EK= 0.93421E+01 SP= 0.00E+00 SK= 0.00E+00
2812 T= 786. E= -.76243516E+03 F= -.77350944E+03 E0= -.77350944E+03 EK= 0.11074E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745758389120E+03 0.27447E+02 -0.77660E+03 2664 0.181E+02
DAV: 2 -0.778338916023E+03 -0.32581E+02 -0.32553E+02 3096 0.326E+01
DAV: 3 -0.778705884621E+03 -0.36697E+00 -0.36689E+00 3024 0.366E+00
DAV: 4 -0.778715797041E+03 -0.99124E-02 -0.99110E-02 3168 0.536E-01 0.171E+01
DAV: 5 -0.772608274112E+03 0.61075E+01 -0.74556E+00 3564 0.809E+00 0.890E+00
DAV: 6 -0.771338311443E+03 0.12700E+01 -0.67649E+00 3168 0.656E+00 0.292E+00
DAV: 7 -0.771386825618E+03 -0.48514E-01 -0.13581E+00 3096 0.269E+00 0.221E+00
DAV: 8 -0.771362160221E+03 0.24665E-01 -0.12255E-01 2988 0.780E-01 0.123E+00
DAV: 9 -0.771350971397E+03 0.11189E-01 -0.16008E-01 3492 0.682E-01 0.108E+00
DAV: 10 -0.771341537198E+03 0.94342E-02 -0.21287E-01 3384 0.492E-01 0.634E-01
DAV: 11 -0.771333965911E+03 0.75713E-02 -0.41670E-02 3492 0.394E-01 0.282E-01
DAV: 12 -0.771333576418E+03 0.38949E-03 -0.65177E-03 3168 0.200E-01 0.131E-01
DAV: 13 -0.771333204013E+03 0.37240E-03 -0.11932E-03 3168 0.110E-01 0.927E-02
DAV: 14 -0.771332975893E+03 0.22812E-03 -0.67927E-04 3456 0.107E-01 0.508E-02
DAV: 15 -0.771332948149E+03 0.27744E-04 -0.43711E-04 3240 0.648E-02 0.416E-02
DAV: 16 -0.771332943108E+03 0.50414E-05 -0.17280E-04 3132 0.303E-02 0.263E-02
DAV: 17 -0.771332942448E+03 0.66004E-06 -0.15077E-05 2088 0.102E-02
2813 T= 594. E= -.76296450E+03 F= -.77133294E+03 E0= -.77134132E+03 EK= 0.83684E+01 SP= 0.00E+00 SK= 0.00E+00
2814 T= 568. E= -.76321341E+03 F= -.77122053E+03 E0= -.77122053E+03 EK= 0.80071E+01 SP= 0.00E+00 SK= 0.00E+00
2815 T= 632. E= -.76379061E+03 F= -.77269657E+03 E0= -.77269657E+03 EK= 0.89060E+01 SP= 0.00E+00 SK= 0.00E+00
2816 T= 725. E= -.76187024E+03 F= -.77209205E+03 E0= -.77209205E+03 EK= 0.10222E+02 SP= 0.00E+00 SK= 0.00E+00
2817 T= 960. E= -.76073312E+03 F= -.77426303E+03 E0= -.77426303E+03 EK= 0.13530E+02 SP= 0.00E+00 SK= 0.00E+00
2818 T= 789. E= -.76156187E+03 F= -.77267691E+03 E0= -.77267691E+03 EK= 0.11115E+02 SP= 0.00E+00 SK= 0.00E+00
2819 T= 784. E= -.76269589E+03 F= -.77373732E+03 E0= -.77373732E+03 EK= 0.11041E+02 SP= 0.00E+00 SK= 0.00E+00
2820 T= 681. E= -.76242096E+03 F= -.77201581E+03 E0= -.77201581E+03 EK= 0.95949E+01 SP= 0.00E+00 SK= 0.00E+00
2821 T= 687. E= -.76302712E+03 F= -.77270056E+03 E0= -.77270056E+03 EK= 0.96734E+01 SP= 0.00E+00 SK= 0.00E+00
2822 T= 669. E= -.76370257E+03 F= -.77312738E+03 E0= -.77312738E+03 EK= 0.94248E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752583517251E+03 0.18749E+02 -0.74960E+03 2592 0.178E+02
DAV: 2 -0.782561448992E+03 -0.29978E+02 -0.29951E+02 3168 0.317E+01
DAV: 3 -0.782883520608E+03 -0.32207E+00 -0.32197E+00 3168 0.342E+00
DAV: 4 -0.782892261131E+03 -0.87405E-02 -0.87389E-02 3168 0.503E-01 0.170E+01
DAV: 5 -0.776655949008E+03 0.62363E+01 -0.77102E+00 3528 0.777E+00 0.897E+00
DAV: 6 -0.775251510504E+03 0.14044E+01 -0.80760E+00 3168 0.712E+00 0.306E+00
DAV: 7 -0.775268260980E+03 -0.16750E-01 -0.15164E+00 3168 0.290E+00 0.234E+00
DAV: 8 -0.775247035710E+03 0.21225E-01 -0.17227E-01 3168 0.902E-01 0.128E+00
DAV: 9 -0.775231891440E+03 0.15144E-01 -0.27247E-02 3168 0.580E-01 0.562E-01
DAV: 10 -0.775224023813E+03 0.78676E-02 -0.17475E-02 3348 0.593E-01 0.202E-01
DAV: 11 -0.775223183043E+03 0.84077E-03 -0.16011E-02 3168 0.398E-01 0.158E-01
DAV: 12 -0.775223055841E+03 0.12720E-03 -0.35556E-03 3204 0.144E-01 0.149E-01
DAV: 13 -0.775222860691E+03 0.19515E-03 -0.45007E-04 3168 0.480E-02 0.104E-01
DAV: 14 -0.775222515675E+03 0.34502E-03 -0.71574E-04 3168 0.112E-01 0.424E-02
DAV: 15 -0.775222474056E+03 0.41619E-04 -0.32038E-04 3456 0.636E-02 0.346E-02
DAV: 16 -0.775222485252E+03 -0.11196E-04 -0.24513E-04 3024 0.330E-02 0.182E-02
DAV: 17 -0.775222480567E+03 0.46848E-05 -0.12299E-05 2088 0.101E-02
2823 T= 717. E= -.76512200E+03 F= -.77522248E+03 E0= -.77522707E+03 EK= 0.10100E+02 SP= 0.00E+00 SK= 0.00E+00
2824 T= 634. E= -.76412563E+03 F= -.77305681E+03 E0= -.77305681E+03 EK= 0.89312E+01 SP= 0.00E+00 SK= 0.00E+00
2825 T= 818. E= -.76227589E+03 F= -.77380483E+03 E0= -.77380483E+03 EK= 0.11529E+02 SP= 0.00E+00 SK= 0.00E+00
2826 T= 797. E= -.76153723E+03 F= -.77276285E+03 E0= -.77276285E+03 EK= 0.11226E+02 SP= 0.00E+00 SK= 0.00E+00
2827 T= 682. E= -.76225152E+03 F= -.77185837E+03 E0= -.77185837E+03 EK= 0.96069E+01 SP= 0.00E+00 SK= 0.00E+00
2828 T= 656. E= -.76288376E+03 F= -.77212546E+03 E0= -.77212546E+03 EK= 0.92417E+01 SP= 0.00E+00 SK= 0.00E+00
2829 T= 674. E= -.76323392E+03 F= -.77272730E+03 E0= -.77272730E+03 EK= 0.94934E+01 SP= 0.00E+00 SK= 0.00E+00
2830 T= 673. E= -.76365026E+03 F= -.77312684E+03 E0= -.77312684E+03 EK= 0.94766E+01 SP= 0.00E+00 SK= 0.00E+00
2831 T= 659. E= -.76328176E+03 F= -.77256195E+03 E0= -.77256195E+03 EK= 0.92802E+01 SP= 0.00E+00 SK= 0.00E+00
2832 T= 779. E= -.76332155E+03 F= -.77429569E+03 E0= -.77429569E+03 EK= 0.10974E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748044536306E+03 0.27178E+02 -0.81356E+03 2592 0.186E+02
DAV: 2 -0.780920223097E+03 -0.32876E+02 -0.32851E+02 3168 0.330E+01
DAV: 3 -0.781277984125E+03 -0.35776E+00 -0.35767E+00 3132 0.360E+00
DAV: 4 -0.781287320962E+03 -0.93368E-02 -0.93354E-02 3168 0.528E-01 0.170E+01
DAV: 5 -0.774471471100E+03 0.68158E+01 -0.91185E+00 3204 0.868E+00 0.874E+00
DAV: 6 -0.772882797278E+03 0.15887E+01 -0.72478E+00 3168 0.697E+00 0.293E+00
DAV: 7 -0.772929352051E+03 -0.46555E-01 -0.15657E+00 3168 0.291E+00 0.224E+00
DAV: 8 -0.772907631095E+03 0.21721E-01 -0.13021E-01 3168 0.793E-01 0.135E+00
DAV: 9 -0.772897402336E+03 0.10229E-01 -0.11669E-01 3096 0.645E-01 0.756E-01
DAV: 10 -0.772885239554E+03 0.12163E-01 -0.50329E-02 3564 0.548E-01 0.298E-01
DAV: 11 -0.772882333040E+03 0.29065E-02 -0.11582E-02 3276 0.379E-01 0.172E-01
DAV: 12 -0.772882023326E+03 0.30971E-03 -0.87200E-03 3168 0.245E-01 0.146E-01
DAV: 13 -0.772881574308E+03 0.44902E-03 -0.18553E-03 3168 0.113E-01 0.797E-02
DAV: 14 -0.772881197473E+03 0.37683E-03 -0.36353E-04 3168 0.109E-01 0.371E-02
DAV: 15 -0.772881070089E+03 0.12738E-03 -0.42872E-04 3456 0.106E-01 0.218E-02
DAV: 16 -0.772881097321E+03 -0.27232E-04 -0.42652E-04 3168 0.476E-02 0.277E-02
DAV: 17 -0.772881093479E+03 0.38416E-05 -0.21519E-05 2304 0.981E-03
2833 T= 707. E= -.76292204E+03 F= -.77288109E+03 E0= -.77288961E+03 EK= 0.99591E+01 SP= 0.00E+00 SK= 0.00E+00
2834 T= 711. E= -.76278576E+03 F= -.77280913E+03 E0= -.77280913E+03 EK= 0.10023E+02 SP= 0.00E+00 SK= 0.00E+00
2835 T= 699. E= -.76364058E+03 F= -.77348761E+03 E0= -.77348761E+03 EK= 0.98470E+01 SP= 0.00E+00 SK= 0.00E+00
2836 T= 552. E= -.76426507E+03 F= -.77203754E+03 E0= -.77203754E+03 EK= 0.77725E+01 SP= 0.00E+00 SK= 0.00E+00
2837 T= 520. E= -.76452650E+03 F= -.77185985E+03 E0= -.77185985E+03 EK= 0.73333E+01 SP= 0.00E+00 SK= 0.00E+00
2838 T= 610. E= -.76436458E+03 F= -.77295527E+03 E0= -.77295527E+03 EK= 0.85907E+01 SP= 0.00E+00 SK= 0.00E+00
2839 T= 622. E= -.76504790E+03 F= -.77381334E+03 E0= -.77381334E+03 EK= 0.87654E+01 SP= 0.00E+00 SK= 0.00E+00
2840 T= 635. E= -.76579598E+03 F= -.77473580E+03 E0= -.77473580E+03 EK= 0.89398E+01 SP= 0.00E+00 SK= 0.00E+00
2841 T= 647. E= -.76618724E+03 F= -.77529802E+03 E0= -.77529802E+03 EK= 0.91108E+01 SP= 0.00E+00 SK= 0.00E+00
2842 T= 614. E= -.76537174E+03 F= -.77402214E+03 E0= -.77402214E+03 EK= 0.86504E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.758936485921E+03 0.13945E+02 -0.56680E+03 2592 0.157E+02
DAV: 2 -0.780438082496E+03 -0.21502E+02 -0.21492E+02 3168 0.267E+01
DAV: 3 -0.780667468790E+03 -0.22939E+00 -0.22935E+00 3168 0.288E+00
DAV: 4 -0.780673487359E+03 -0.60186E-02 -0.60179E-02 3168 0.426E-01 0.143E+01
DAV: 5 -0.776593587468E+03 0.40799E+01 -0.48400E+00 3204 0.627E+00 0.769E+00
DAV: 6 -0.775558856987E+03 0.10347E+01 -0.55837E+00 3168 0.664E+00 0.232E+00
DAV: 7 -0.775608269017E+03 -0.49412E-01 -0.16445E+00 3168 0.305E+00 0.248E+00
DAV: 8 -0.775586230535E+03 0.22038E-01 -0.44381E-01 2916 0.919E-01 0.174E+00
DAV: 9 -0.775557735232E+03 0.28495E-01 -0.12176E-01 3168 0.545E-01 0.115E+00
DAV: 10 -0.775540617391E+03 0.17118E-01 -0.84162E-02 3168 0.680E-01 0.720E-01
DAV: 11 -0.775533041275E+03 0.75761E-02 -0.97706E-02 3636 0.581E-01 0.494E-01
DAV: 12 -0.775530213623E+03 0.28277E-02 -0.26043E-02 3276 0.310E-01 0.200E-01
DAV: 13 -0.775529654290E+03 0.55933E-03 -0.41731E-03 3168 0.207E-01 0.123E-01
DAV: 14 -0.775529297517E+03 0.35677E-03 -0.14487E-03 3456 0.128E-01 0.803E-02
DAV: 15 -0.775528973626E+03 0.32389E-03 -0.47391E-04 3276 0.115E-01 0.419E-02
DAV: 16 -0.775528891794E+03 0.81832E-04 -0.53357E-04 3384 0.809E-02 0.290E-02
DAV: 17 -0.775528889516E+03 0.22778E-05 -0.26595E-04 3168 0.408E-02 0.322E-02
DAV: 18 -0.775528886779E+03 0.27377E-05 -0.23736E-05 2700 0.128E-02
2843 T= 753. E= -.76491951E+03 F= -.77552889E+03 E0= -.77555886E+03 EK= 0.10609E+02 SP= 0.00E+00 SK= 0.00E+00
2844 T= 633. E= -.76597321E+03 F= -.77489600E+03 E0= -.77489600E+03 EK= 0.89228E+01 SP= 0.00E+00 SK= 0.00E+00
2845 T= 562. E= -.76634446E+03 F= -.77426102E+03 E0= -.77426102E+03 EK= 0.79166E+01 SP= 0.00E+00 SK= 0.00E+00
2846 T= 605. E= -.76685681E+03 F= -.77538249E+03 E0= -.77538249E+03 EK= 0.85257E+01 SP= 0.00E+00 SK= 0.00E+00
2847 T= 663. E= -.76668189E+03 F= -.77602481E+03 E0= -.77602481E+03 EK= 0.93429E+01 SP= 0.00E+00 SK= 0.00E+00
2848 T= 677. E= -.76629495E+03 F= -.77582913E+03 E0= -.77582913E+03 EK= 0.95342E+01 SP= 0.00E+00 SK= 0.00E+00
2849 T= 727. E= -.76370875E+03 F= -.77394866E+03 E0= -.77394866E+03 EK= 0.10240E+02 SP= 0.00E+00 SK= 0.00E+00
2850 T= 844. E= -.76212784E+03 F= -.77401931E+03 E0= -.77401931E+03 EK= 0.11891E+02 SP= 0.00E+00 SK= 0.00E+00
2851 T= 663. E= -.76165947E+03 F= -.77099772E+03 E0= -.77099772E+03 EK= 0.93382E+01 SP= 0.00E+00 SK= 0.00E+00
2852 T= 714. E= -.76127902E+03 F= -.77133934E+03 E0= -.77133934E+03 EK= 0.10060E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746950277399E+03 0.28579E+02 -0.70250E+03 2736 0.173E+02
DAV: 2 -0.776092088366E+03 -0.29142E+02 -0.29115E+02 2880 0.308E+01
DAV: 3 -0.776437665521E+03 -0.34558E+00 -0.34547E+00 3168 0.353E+00
DAV: 4 -0.776446103049E+03 -0.84375E-02 -0.84365E-02 3024 0.506E-01 0.159E+01
DAV: 5 -0.771820069737E+03 0.46260E+01 -0.71986E+00 3060 0.699E+00 0.837E+00
DAV: 6 -0.770997994250E+03 0.82208E+00 -0.66853E+00 3024 0.542E+00 0.387E+00
DAV: 7 -0.770876915645E+03 0.12108E+00 -0.17133E+00 3168 0.263E+00 0.253E+00
DAV: 8 -0.770857895477E+03 0.19020E-01 -0.20912E-01 3168 0.999E-01 0.132E+00
DAV: 9 -0.770847778616E+03 0.10117E-01 -0.37682E-02 3168 0.631E-01 0.594E-01
DAV: 10 -0.770841642044E+03 0.61366E-02 -0.18512E-02 3168 0.485E-01 0.211E-01
DAV: 11 -0.770840381288E+03 0.12608E-02 -0.11749E-02 3384 0.333E-01 0.160E-01
DAV: 12 -0.770840269284E+03 0.11200E-03 -0.43060E-03 2952 0.134E-01 0.137E-01
DAV: 13 -0.770839990677E+03 0.27861E-03 -0.41210E-04 3168 0.505E-02 0.846E-02
DAV: 14 -0.770839578555E+03 0.41212E-03 -0.69750E-04 3168 0.134E-01 0.316E-02
DAV: 15 -0.770839556281E+03 0.22274E-04 -0.41512E-04 3348 0.608E-02 0.228E-02
DAV: 16 -0.770839561727E+03 -0.54458E-05 -0.14778E-04 3168 0.307E-02 0.133E-02
DAV: 17 -0.770839559342E+03 0.23849E-05 -0.10985E-05 2088 0.983E-03
2853 T= 673. E= -.76135250E+03 F= -.77083956E+03 E0= -.77084346E+03 EK= 0.94871E+01 SP= 0.00E+00 SK= 0.00E+00
2854 T= 627. E= -.75873239E+03 F= -.76757296E+03 E0= -.76757296E+03 EK= 0.88406E+01 SP= 0.00E+00 SK= 0.00E+00
2855 T= 973. E= -.75595680E+03 F= -.76966260E+03 E0= -.76966260E+03 EK= 0.13706E+02 SP= 0.00E+00 SK= 0.00E+00
2856 T= 783. E= -.75708782E+03 F= -.76812617E+03 E0= -.76812617E+03 EK= 0.11038E+02 SP= 0.00E+00 SK= 0.00E+00
2857 T= 772. E= -.75743550E+03 F= -.76831577E+03 E0= -.76831577E+03 EK= 0.10880E+02 SP= 0.00E+00 SK= 0.00E+00
2858 T= 822. E= -.75748236E+03 F= -.76906808E+03 E0= -.76906808E+03 EK= 0.11586E+02 SP= 0.00E+00 SK= 0.00E+00
2859 T= 779. E= -.75794735E+03 F= -.76892898E+03 E0= -.76892898E+03 EK= 0.10982E+02 SP= 0.00E+00 SK= 0.00E+00
2860 T= 701. E= -.75854124E+03 F= -.76841166E+03 E0= -.76841166E+03 EK= 0.98704E+01 SP= 0.00E+00 SK= 0.00E+00
2861 T= 703. E= -.75929659E+03 F= -.76919770E+03 E0= -.76919770E+03 EK= 0.99011E+01 SP= 0.00E+00 SK= 0.00E+00
2862 T= 725. E= -.75953199E+03 F= -.76974075E+03 E0= -.76974075E+03 EK= 0.10209E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.737829097205E+03 0.33010E+02 -0.85431E+03 2592 0.190E+02
DAV: 2 -0.776770454788E+03 -0.38941E+02 -0.38882E+02 2988 0.359E+01
DAV: 3 -0.777209832523E+03 -0.43938E+00 -0.43925E+00 3132 0.399E+00
DAV: 4 -0.777220127150E+03 -0.10295E-01 -0.10293E-01 3132 0.570E-01 0.177E+01
DAV: 5 -0.770224035681E+03 0.69961E+01 -0.10059E+01 3492 0.965E+00 0.897E+00
DAV: 6 -0.768842906634E+03 0.13811E+01 -0.74817E+00 3132 0.704E+00 0.354E+00
DAV: 7 -0.768863967819E+03 -0.21061E-01 -0.15926E+00 2880 0.278E+00 0.237E+00
DAV: 8 -0.768825409895E+03 0.38558E-01 -0.27396E-01 3060 0.954E-01 0.126E+00
DAV: 9 -0.768805005927E+03 0.20404E-01 -0.55527E-02 3132 0.599E-01 0.497E-01
DAV: 10 -0.768798426200E+03 0.65797E-02 -0.38903E-02 3312 0.481E-01 0.523E-01
DAV: 11 -0.768797112049E+03 0.13142E-02 -0.43036E-02 3060 0.294E-01 0.352E-01
DAV: 12 -0.768794690734E+03 0.24213E-02 -0.66260E-03 3132 0.162E-01 0.141E-01
DAV: 13 -0.768793859821E+03 0.83091E-03 -0.22905E-03 3456 0.177E-01 0.892E-02
DAV: 14 -0.768793697953E+03 0.16187E-03 -0.11491E-03 3420 0.990E-02 0.306E-02
DAV: 15 -0.768793681664E+03 0.16289E-04 -0.28825E-04 3168 0.536E-02 0.247E-02
DAV: 16 -0.768793680765E+03 0.89880E-06 -0.66438E-05 3132 0.173E-02
2863 T= 782. E= -.75777868E+03 F= -.76879368E+03 E0= -.76880768E+03 EK= 0.11015E+02 SP= 0.00E+00 SK= 0.00E+00
2864 T= 1037. E= -.75554398E+03 F= -.77015014E+03 E0= -.77015014E+03 EK= 0.14606E+02 SP= 0.00E+00 SK= 0.00E+00
2865 T= 864. E= -.75832902E+03 F= -.77050928E+03 E0= -.77050928E+03 EK= 0.12180E+02 SP= 0.00E+00 SK= 0.00E+00
2866 T= 780. E= -.75762881E+03 F= -.76861429E+03 E0= -.76861429E+03 EK= 0.10985E+02 SP= 0.00E+00 SK= 0.00E+00
2867 T= 937. E= -.75525081E+03 F= -.76845074E+03 E0= -.76845074E+03 EK= 0.13200E+02 SP= 0.00E+00 SK= 0.00E+00
2868 T= 765. E= -.75617578E+03 F= -.76694988E+03 E0= -.76694988E+03 EK= 0.10774E+02 SP= 0.00E+00 SK= 0.00E+00
2869 T= 740. E= -.75708176E+03 F= -.76750683E+03 E0= -.76750683E+03 EK= 0.10425E+02 SP= 0.00E+00 SK= 0.00E+00
2870 T= 780. E= -.75758334E+03 F= -.76857680E+03 E0= -.76857680E+03 EK= 0.10993E+02 SP= 0.00E+00 SK= 0.00E+00
2871 T= 844. E= -.75751830E+03 F= -.76941667E+03 E0= -.76941667E+03 EK= 0.11898E+02 SP= 0.00E+00 SK= 0.00E+00
2872 T= 800. E= -.75769251E+03 F= -.76896839E+03 E0= -.76896839E+03 EK= 0.11276E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742402971505E+03 0.26391E+02 -0.76323E+03 2592 0.181E+02
DAV: 2 -0.774860577737E+03 -0.32458E+02 -0.32425E+02 3024 0.327E+01
DAV: 3 -0.775218647455E+03 -0.35807E+00 -0.35795E+00 2952 0.365E+00
DAV: 4 -0.775228171690E+03 -0.95242E-02 -0.95222E-02 3168 0.538E-01 0.162E+01
DAV: 5 -0.769736176219E+03 0.54920E+01 -0.75032E+00 3384 0.724E+00 0.856E+00
DAV: 6 -0.768525775222E+03 0.12104E+01 -0.57683E+00 3168 0.575E+00 0.291E+00
DAV: 7 -0.768594144720E+03 -0.68369E-01 -0.11339E+00 3168 0.240E+00 0.221E+00
DAV: 8 -0.768582611981E+03 0.11533E-01 -0.84435E-02 3132 0.649E-01 0.133E+00
DAV: 9 -0.768571003245E+03 0.11609E-01 -0.31981E-02 3168 0.480E-01 0.526E-01
DAV: 10 -0.768567582335E+03 0.34209E-02 -0.12142E-02 3240 0.388E-01 0.196E-01
DAV: 11 -0.768567417115E+03 0.16522E-03 -0.96287E-03 3168 0.264E-01 0.144E-01
DAV: 12 -0.768567288883E+03 0.12823E-03 -0.14966E-03 3024 0.944E-02 0.995E-02
DAV: 13 -0.768567118162E+03 0.17072E-03 -0.42107E-04 3168 0.605E-02 0.472E-02
DAV: 14 -0.768566974130E+03 0.14403E-03 -0.35986E-04 3312 0.945E-02 0.225E-02
DAV: 15 -0.768566980304E+03 -0.61745E-05 -0.27312E-04 3168 0.406E-02 0.166E-02
DAV: 16 -0.768566979557E+03 0.74752E-06 -0.34903E-05 2844 0.137E-02
2873 T= 785. E= -.75751171E+03 F= -.76856698E+03 E0= -.76857478E+03 EK= 0.11055E+02 SP= 0.00E+00 SK= 0.00E+00
2874 T= 782. E= -.75892875E+03 F= -.76994368E+03 E0= -.76994368E+03 EK= 0.11015E+02 SP= 0.00E+00 SK= 0.00E+00
2875 T= 697. E= -.75607124E+03 F= -.76589267E+03 E0= -.76589267E+03 EK= 0.98214E+01 SP= 0.00E+00 SK= 0.00E+00
2876 T= 1078. E= -.75504055E+03 F= -.77022263E+03 E0= -.77022263E+03 EK= 0.15182E+02 SP= 0.00E+00 SK= 0.00E+00
2877 T= 960. E= -.75602315E+03 F= -.76954593E+03 E0= -.76954593E+03 EK= 0.13523E+02 SP= 0.00E+00 SK= 0.00E+00
2878 T= 895. E= -.75735903E+03 F= -.76996387E+03 E0= -.76996387E+03 EK= 0.12605E+02 SP= 0.00E+00 SK= 0.00E+00
2879 T= 808. E= -.75790626E+03 F= -.76928738E+03 E0= -.76928738E+03 EK= 0.11381E+02 SP= 0.00E+00 SK= 0.00E+00
2880 T= 753. E= -.75851177E+03 F= -.76912417E+03 E0= -.76912417E+03 EK= 0.10612E+02 SP= 0.00E+00 SK= 0.00E+00
2881 T= 689. E= -.75858358E+03 F= -.76829277E+03 E0= -.76829277E+03 EK= 0.97092E+01 SP= 0.00E+00 SK= 0.00E+00
2882 T= 692. E= -.75876148E+03 F= -.76850576E+03 E0= -.76850576E+03 EK= 0.97443E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.738966569420E+03 0.29600E+02 -0.80217E+03 2592 0.184E+02
DAV: 2 -0.776270557842E+03 -0.37304E+02 -0.37234E+02 2880 0.344E+01
DAV: 3 -0.776764363898E+03 -0.49381E+00 -0.49358E+00 3168 0.405E+00
DAV: 4 -0.776774892634E+03 -0.10529E-01 -0.10527E-01 3024 0.563E-01 0.203E+01
DAV: 5 -0.775562001696E+03 0.12129E+01 -0.16748E+02 3348 0.108E+01 0.162E+01
DAV: 6 -0.770005137745E+03 0.55569E+01 -0.11146E+01 3132 0.801E+00 0.929E+00
DAV: 7 -0.769488942466E+03 0.51620E+00 -0.24293E+01 2916 0.781E+00 0.105E+01
DAV: 8 -0.768704059679E+03 0.78488E+00 -0.12005E+01 2880 0.273E+00 0.692E+00
DAV: 9 -0.768701448354E+03 0.26113E-02 -0.72111E+00 3060 0.273E+00 0.343E+00
DAV: 10 -0.768530073530E+03 0.17137E+00 -0.30068E-01 3096 0.121E+00 0.296E+00
DAV: 11 -0.768388803398E+03 0.14127E+00 -0.34029E-01 3888 0.135E+00 0.173E+00
DAV: 12 -0.768382369592E+03 0.64338E-02 -0.13227E-01 2988 0.460E-01 0.686E-01
DAV: 13 -0.768385660464E+03 -0.32909E-02 -0.42623E-02 3168 0.214E-01 0.103E+00
DAV: 14 -0.768384292927E+03 0.13675E-02 -0.26829E-02 3420 0.180E-01 0.804E-01
DAV: 15 -0.768383283313E+03 0.10096E-02 -0.25294E-02 3168 0.189E-01 0.729E-01
DAV: 16 -0.768391954214E+03 -0.86709E-02 -0.10445E-01 3456 0.232E-01 0.185E+00
DAV: 17 -0.768378270448E+03 0.13684E-01 -0.13779E-01 3384 0.185E-01 0.479E-01
DAV: 18 -0.768381096634E+03 -0.28262E-02 -0.46518E-03 2880 0.907E-02 0.187E-01
DAV: 19 -0.768380946893E+03 0.14974E-03 -0.59083E-04 3168 0.396E-02 0.458E-02
DAV: 20 -0.768380980001E+03 -0.33108E-04 -0.13477E-04 3132 0.246E-02 0.518E-02
DAV: 21 -0.768380970936E+03 0.90650E-05 -0.12549E-04 2160 0.157E-02 0.301E-02
DAV: 22 -0.768380971167E+03 -0.23053E-06 -0.20999E-05 1980 0.842E-03
2883 T= 739. E= -.75796611E+03 F= -.76838097E+03 E0= -.76837784E+03 EK= 0.10415E+02 SP= 0.00E+00 SK= 0.00E+00
2884 T= 696. E= -.75815161E+03 F= -.76796205E+03 E0= -.76796205E+03 EK= 0.98104E+01 SP= 0.00E+00 SK= 0.00E+00
2885 T= 867. E= -.75623297E+03 F= -.76845470E+03 E0= -.76845470E+03 EK= 0.12222E+02 SP= 0.00E+00 SK= 0.00E+00
2886 T= 704. E= -.75710880E+03 F= -.76702227E+03 E0= -.76702227E+03 EK= 0.99135E+01 SP= 0.00E+00 SK= 0.00E+00
2887 T= 651. E= -.75758496E+03 F= -.76676354E+03 E0= -.76676354E+03 EK= 0.91786E+01 SP= 0.00E+00 SK= 0.00E+00
2888 T= 646. E= -.75798135E+03 F= -.76708608E+03 E0= -.76708608E+03 EK= 0.91047E+01 SP= 0.00E+00 SK= 0.00E+00
2889 T= 597. E= -.75849348E+03 F= -.76690087E+03 E0= -.76690087E+03 EK= 0.84074E+01 SP= 0.00E+00 SK= 0.00E+00
2890 T= 587. E= -.75867989E+03 F= -.76694723E+03 E0= -.76694723E+03 EK= 0.82673E+01 SP= 0.00E+00 SK= 0.00E+00
2891 T= 581. E= -.75849781E+03 F= -.76668626E+03 E0= -.76668626E+03 EK= 0.81884E+01 SP= 0.00E+00 SK= 0.00E+00
2892 T= 585. E= -.75890528E+03 F= -.76714481E+03 E0= -.76714481E+03 EK= 0.82395E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.738031426384E+03 0.30350E+02 -0.76543E+03 2700 0.180E+02
DAV: 2 -0.772250735001E+03 -0.34219E+02 -0.34181E+02 3024 0.332E+01
DAV: 3 -0.772640064771E+03 -0.38933E+00 -0.38924E+00 3096 0.375E+00
DAV: 4 -0.772650113187E+03 -0.10048E-01 -0.10047E-01 3132 0.545E-01 0.174E+01
DAV: 5 -0.767588963431E+03 0.50611E+01 -0.25753E+01 3744 0.980E+00 0.133E+01
DAV: 6 -0.767127084001E+03 0.46188E+00 -0.30503E+01 3312 0.557E+00 0.858E+00
DAV: 7 -0.765874476078E+03 0.12526E+01 -0.32004E+00 3420 0.407E+00 0.527E+00
DAV: 8 -0.765315979967E+03 0.55850E+00 -0.13504E+00 3096 0.297E+00 0.306E+00
DAV: 9 -0.765440480589E+03 -0.12450E+00 -0.24680E+00 3168 0.139E+00 0.677E+00
DAV: 10 -0.765404357648E+03 0.36123E-01 -0.46340E+00 3276 0.964E-01 0.629E+00
DAV: 11 -0.765335516263E+03 0.68841E-01 -0.10610E+00 3168 0.580E-01 0.281E+00
DAV: 12 -0.765346318776E+03 -0.10803E-01 -0.52888E-01 3132 0.506E-01 0.481E+00
DAV: 13 -0.765257516788E+03 0.88802E-01 -0.63472E-01 3240 0.492E-01 0.128E+00
DAV: 14 -0.765259112355E+03 -0.15956E-02 -0.13902E-02 3096 0.317E-01 0.464E-01
DAV: 15 -0.765259024782E+03 0.87573E-04 -0.31167E-03 3276 0.233E-01 0.378E-01
DAV: 16 -0.765258161356E+03 0.86343E-03 -0.12394E-03 3132 0.956E-02 0.316E-01
DAV: 17 -0.765259151502E+03 -0.99015E-03 -0.18161E-05 3348 0.573E-02 0.287E-01
DAV: 18 -0.765263645659E+03 -0.44942E-02 0.13570E-03 4212 0.370E-01 0.479E-01
DAV: 19 -0.765268105335E+03 -0.44597E-02 -0.10472E-02 3672 0.413E-01 0.429E-01
DAV: 20 -0.765269574029E+03 -0.14687E-02 -0.47890E-03 2916 0.134E-01 0.429E-01
DAV: 21 -0.765269407890E+03 0.16614E-03 -0.16299E-04 3132 0.243E-02 0.442E-01
DAV: 22 -0.765265802009E+03 0.36059E-02 -0.16453E-03 3636 0.193E-01 0.308E-01
DAV: 23 -0.765255967819E+03 0.98342E-02 -0.45964E-03 3600 0.720E-01 0.457E-01
DAV: 24 -0.765252354976E+03 0.36128E-02 -0.83708E-03 3168 0.334E-01 0.466E-01
DAV: 25 -0.765252542733E+03 -0.18776E-03 -0.31818E-03 2880 0.105E-01 0.391E-01
DAV: 26 -0.765252529230E+03 0.13503E-04 -0.45331E-05 3024 0.119E-02 0.389E-01
DAV: 27 -0.765252832565E+03 -0.30333E-03 -0.10839E-04 2664 0.325E-02 0.389E-01
DAV: 28 -0.765254965252E+03 -0.21327E-02 -0.91100E-04 3960 0.130E-01 0.457E-01
DAV: 29 -0.765254169539E+03 0.79571E-03 -0.83033E-04 3168 0.842E-02 0.479E-01
DAV: 30 -0.765253858903E+03 0.31064E-03 -0.11785E-03 3456 0.141E-01 0.444E-01
DAV: 31 -0.765253144094E+03 0.71481E-03 -0.12603E-03 3096 0.713E-02 0.393E-01
DAV: 32 -0.765252161799E+03 0.98230E-03 -0.13200E-03 3780 0.128E-01 0.294E-01
DAV: 33 -0.765251619130E+03 0.54267E-03 -0.97482E-04 3024 0.565E-02 0.220E-01
DAV: 34 -0.765251415588E+03 0.20354E-03 -0.45120E-04 3096 0.406E-02 0.193E-01
DAV: 35 -0.765251300201E+03 0.11539E-03 -0.11496E-04 3132 0.259E-02 0.183E-01
DAV: 36 -0.765251303792E+03 -0.35910E-05 -0.26255E-05 2664 0.130E-02
2893 T= 602. E= -.75677293E+03 F= -.76525130E+03 E0= -.76525152E+03 EK= 0.84784E+01 SP= 0.00E+00 SK= 0.00E+00
2894 T= 642. E= -.75805814E+03 F= -.76710610E+03 E0= -.76710610E+03 EK= 0.90480E+01 SP= 0.00E+00 SK= 0.00E+00
2895 T= 695. E= -.75829759E+03 F= -.76808827E+03 E0= -.76808827E+03 EK= 0.97907E+01 SP= 0.00E+00 SK= 0.00E+00
2896 T= 730. E= -.75853870E+03 F= -.76882822E+03 E0= -.76882822E+03 EK= 0.10290E+02 SP= 0.00E+00 SK= 0.00E+00
2897 T= 681. E= -.75845066E+03 F= -.76804974E+03 E0= -.76804974E+03 EK= 0.95991E+01 SP= 0.00E+00 SK= 0.00E+00
2898 T= 698. E= -.75936361E+03 F= -.76919213E+03 E0= -.76919213E+03 EK= 0.98285E+01 SP= 0.00E+00 SK= 0.00E+00
2899 T= 617. E= -.75997872E+03 F= -.76867090E+03 E0= -.76867090E+03 EK= 0.86922E+01 SP= 0.00E+00 SK= 0.00E+00
2900 T= 577. E= -.76053845E+03 F= -.76866759E+03 E0= -.76866759E+03 EK= 0.81291E+01 SP= 0.00E+00 SK= 0.00E+00
2901 T= 588. E= -.76075614E+03 F= -.76904450E+03 E0= -.76904450E+03 EK= 0.82884E+01 SP= 0.00E+00 SK= 0.00E+00
2902 T= 590. E= -.76052244E+03 F= -.76883163E+03 E0= -.76883163E+03 EK= 0.83092E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742625480027E+03 0.22626E+02 -0.77099E+03 2592 0.181E+02
DAV: 2 -0.775681513145E+03 -0.33056E+02 -0.33027E+02 2988 0.327E+01
DAV: 3 -0.776048403034E+03 -0.36689E+00 -0.36678E+00 2880 0.367E+00
DAV: 4 -0.776058043118E+03 -0.96401E-02 -0.96385E-02 3168 0.542E-01 0.165E+01
DAV: 5 -0.771688667719E+03 0.43694E+01 -0.20299E+01 3024 0.803E+00 0.143E+01
DAV: 6 -0.771586644465E+03 0.10202E+00 -0.58515E+01 3168 0.551E+00 0.931E+00
DAV: 7 -0.770668197237E+03 0.91845E+00 -0.27071E+00 3168 0.459E+00 0.573E+00
DAV: 8 -0.770204122968E+03 0.46407E+00 -0.13561E+00 3024 0.305E+00 0.369E+00
DAV: 9 -0.770096869017E+03 0.10725E+00 -0.26498E-01 3096 0.109E+00 0.349E+00
DAV: 10 -0.769988143070E+03 0.10873E+00 -0.44089E-02 2952 0.516E-01 0.286E+00
DAV: 11 -0.769774953337E+03 0.21319E+00 -0.17309E-01 3492 0.103E+00 0.207E+00
DAV: 12 -0.769673619458E+03 0.10133E+00 -0.11255E+00 3348 0.139E+00 0.262E+00
DAV: 13 -0.769651440424E+03 0.22179E-01 -0.21135E-01 2916 0.443E-01 0.943E-01
DAV: 14 -0.769650748018E+03 0.69241E-03 -0.33322E-03 3168 0.115E-01 0.832E-01
DAV: 15 -0.769867273906E+03 -0.21653E+00 -0.15588E+00 3240 0.608E-01 0.770E+00
DAV: 16 -0.769637558414E+03 0.22972E+00 -0.54200E-01 3096 0.420E-01 0.235E+00
DAV: 17 -0.769636932370E+03 0.62604E-03 -0.13191E-01 2880 0.243E-01 0.469E-01
DAV: 18 -0.769644970244E+03 -0.80379E-02 -0.13241E-02 3132 0.160E-01 0.282E-01
DAV: 19 -0.769645555457E+03 -0.58521E-03 -0.10089E-03 3204 0.115E-01 0.150E-01
DAV: 20 -0.769645441513E+03 0.11394E-03 -0.48995E-04 3204 0.921E-02 0.893E-02
DAV: 21 -0.769645589351E+03 -0.14784E-03 -0.50135E-04 3204 0.499E-02 0.176E-01
DAV: 22 -0.769645468378E+03 0.12097E-03 -0.11801E-04 3096 0.166E-02 0.137E-01
DAV: 23 -0.769645497456E+03 -0.29078E-04 -0.17222E-05 2268 0.889E-03 0.154E-01
DAV: 24 -0.769645383834E+03 0.11362E-03 -0.19513E-04 2232 0.160E-02 0.786E-02
DAV: 25 -0.769645377236E+03 0.65977E-05 -0.11071E-04 2268 0.933E-03 0.288E-02
DAV: 26 -0.769645384433E+03 -0.71967E-05 -0.52595E-06 1872 0.511E-03
2903 T= 665. E= -.76027803E+03 F= -.76964538E+03 E0= -.76965298E+03 EK= 0.93674E+01 SP= 0.00E+00 SK= 0.00E+00
2904 T= 577. E= -.76146246E+03 F= -.76959183E+03 E0= -.76959183E+03 EK= 0.81294E+01 SP= 0.00E+00 SK= 0.00E+00
2905 T= 596. E= -.76239929E+03 F= -.77080302E+03 E0= -.77080302E+03 EK= 0.84037E+01 SP= 0.00E+00 SK= 0.00E+00
2906 T= 566. E= -.76281752E+03 F= -.77079056E+03 E0= -.77079056E+03 EK= 0.79730E+01 SP= 0.00E+00 SK= 0.00E+00
2907 T= 545. E= -.76267095E+03 F= -.77035330E+03 E0= -.77035330E+03 EK= 0.76823E+01 SP= 0.00E+00 SK= 0.00E+00
2908 T= 607. E= -.76272255E+03 F= -.77127955E+03 E0= -.77127955E+03 EK= 0.85570E+01 SP= 0.00E+00 SK= 0.00E+00
2909 T= 568. E= -.76215689E+03 F= -.77016190E+03 E0= -.77016190E+03 EK= 0.80050E+01 SP= 0.00E+00 SK= 0.00E+00
2910 T= 627. E= -.76218282E+03 F= -.77102315E+03 E0= -.77102315E+03 EK= 0.88403E+01 SP= 0.00E+00 SK= 0.00E+00
2911 T= 585. E= -.76224905E+03 F= -.77049557E+03 E0= -.77049557E+03 EK= 0.82465E+01 SP= 0.00E+00 SK= 0.00E+00
2912 T= 581. E= -.76173419E+03 F= -.76991985E+03 E0= -.76991985E+03 EK= 0.81857E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.740809893750E+03 0.28835E+02 -0.77913E+03 2592 0.183E+02
DAV: 2 -0.774537050505E+03 -0.33727E+02 -0.33697E+02 2988 0.330E+01
DAV: 3 -0.774913136998E+03 -0.37609E+00 -0.37598E+00 3168 0.373E+00
DAV: 4 -0.774921900603E+03 -0.87636E-02 -0.87625E-02 3096 0.511E-01 0.159E+01
DAV: 5 -0.771785893048E+03 0.31360E+01 -0.30952E+01 3420 0.793E+00 0.148E+01
DAV: 6 -0.770523136527E+03 0.12628E+01 -0.46129E+01 3168 0.455E+00 0.908E+00
DAV: 7 -0.769694618563E+03 0.82852E+00 -0.25744E+00 3168 0.412E+00 0.552E+00
DAV: 8 -0.769227151559E+03 0.46747E+00 -0.10980E+00 2916 0.262E+00 0.399E+00
DAV: 9 -0.769023890091E+03 0.20326E+00 -0.21677E-01 3168 0.103E+00 0.332E+00
DAV: 10 -0.768841264315E+03 0.18263E+00 -0.31301E-01 3168 0.763E-01 0.262E+00
DAV: 11 -0.768804293277E+03 0.36971E-01 -0.41731E-02 2916 0.335E-01 0.170E+00
DAV: 12 -0.768802601136E+03 0.16921E-02 -0.39117E-01 3312 0.375E-01 0.258E+00
DAV: 13 -0.768793861405E+03 0.87397E-02 -0.34742E-01 2880 0.441E-01 0.147E+00
DAV: 14 -0.768826459184E+03 -0.32598E-01 -0.49863E-01 3312 0.428E-01 0.386E+00
DAV: 15 -0.768798214979E+03 0.28244E-01 -0.10040E+00 3240 0.370E-01 0.204E+00
DAV: 16 -0.768788032633E+03 0.10182E-01 -0.27399E-02 2880 0.192E-01 0.104E+00
DAV: 17 -0.768784159805E+03 0.38728E-02 -0.23091E-02 3204 0.106E-01 0.195E-01
DAV: 18 -0.768788032845E+03 -0.38730E-02 -0.13124E-02 3168 0.832E-02 0.847E-01
DAV: 19 -0.768784838194E+03 0.31947E-02 -0.11160E-02 3384 0.816E-02 0.186E-01
DAV: 20 -0.768785320469E+03 -0.48228E-03 -0.93717E-04 3096 0.417E-02 0.475E-02
DAV: 21 -0.768785426479E+03 -0.10601E-03 -0.84610E-05 2880 0.154E-02 0.769E-02
DAV: 22 -0.768785424785E+03 0.16940E-05 -0.88263E-06 1980 0.561E-03
2913 T= 645. E= -.75970281E+03 F= -.76878542E+03 E0= -.76878836E+03 EK= 0.90826E+01 SP= 0.00E+00 SK= 0.00E+00
2914 T= 580. E= -.76068542E+03 F= -.76885809E+03 E0= -.76885809E+03 EK= 0.81727E+01 SP= 0.00E+00 SK= 0.00E+00
2915 T= 666. E= -.76050345E+03 F= -.76988143E+03 E0= -.76988143E+03 EK= 0.93780E+01 SP= 0.00E+00 SK= 0.00E+00
2916 T= 623. E= -.76077384E+03 F= -.76954982E+03 E0= -.76954982E+03 EK= 0.87760E+01 SP= 0.00E+00 SK= 0.00E+00
2917 T= 613. E= -.76113688E+03 F= -.76978027E+03 E0= -.76978027E+03 EK= 0.86434E+01 SP= 0.00E+00 SK= 0.00E+00
2918 T= 647. E= -.76112471E+03 F= -.77023557E+03 E0= -.77023557E+03 EK= 0.91109E+01 SP= 0.00E+00 SK= 0.00E+00
2919 T= 603. E= -.76142897E+03 F= -.76992006E+03 E0= -.76992006E+03 EK= 0.84911E+01 SP= 0.00E+00 SK= 0.00E+00
2920 T= 577. E= -.76234765E+03 F= -.77047222E+03 E0= -.77047222E+03 EK= 0.81246E+01 SP= 0.00E+00 SK= 0.00E+00
2921 T= 544. E= -.76244805E+03 F= -.77011347E+03 E0= -.77011347E+03 EK= 0.76654E+01 SP= 0.00E+00 SK= 0.00E+00
2922 T= 555. E= -.76242584E+03 F= -.77024163E+03 E0= -.77024163E+03 EK= 0.78158E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742229633776E+03 0.26556E+02 -0.77611E+03 2628 0.182E+02
DAV: 2 -0.773948010784E+03 -0.31718E+02 -0.31698E+02 2880 0.322E+01
DAV: 3 -0.774328081247E+03 -0.38007E+00 -0.37987E+00 3168 0.373E+00
DAV: 4 -0.774338045242E+03 -0.99640E-02 -0.99627E-02 3024 0.537E-01 0.158E+01
DAV: 5 -0.771790115506E+03 0.25479E+01 -0.29819E+01 3024 0.690E+00 0.147E+01
DAV: 6 -0.770513790720E+03 0.12763E+01 -0.46823E+01 3132 0.427E+00 0.926E+00
DAV: 7 -0.769812468153E+03 0.70132E+00 -0.26297E+00 3168 0.387E+00 0.529E+00
DAV: 8 -0.769622468750E+03 0.19000E+00 -0.11314E+00 3168 0.241E+00 0.477E+00
DAV: 9 -0.769236759288E+03 0.38571E+00 -0.22914E-01 2916 0.132E+00 0.389E+00
DAV: 10 -0.769179667064E+03 0.57092E-01 -0.37202E+00 3528 0.155E+00 0.732E+00
DAV: 11 -0.769033514365E+03 0.14615E+00 -0.94365E-02 3096 0.605E-01 0.642E+00
DAV: 12 -0.768980579589E+03 0.52935E-01 -0.11057E-02 3168 0.220E-01 0.570E+00
DAV: 13 -0.769012711276E+03 -0.32132E-01 -0.29639E+00 3168 0.768E-01 0.860E+00
DAV: 14 -0.768836479463E+03 0.17623E+00 -0.13190E+00 3060 0.494E-01 0.118E+00
DAV: 15 -0.769057857620E+03 -0.22138E+00 -0.15114E+00 3600 0.563E-01 0.861E+00
DAV: 16 -0.768835020312E+03 0.22284E+00 -0.11564E+00 3276 0.386E-01 0.924E-01
DAV: 17 -0.768867675501E+03 -0.32655E-01 -0.11826E-02 2880 0.212E-01 0.121E+00
DAV: 18 -0.768873024850E+03 -0.53493E-02 -0.66444E-03 3024 0.104E-01 0.184E+00
DAV: 19 -0.768863291929E+03 0.97329E-02 -0.72309E-02 3168 0.126E-01 0.225E-01
DAV: 20 -0.768865812919E+03 -0.25210E-02 -0.32824E-03 2880 0.714E-02 0.141E-01
DAV: 21 -0.768866021156E+03 -0.20824E-03 -0.28640E-03 3240 0.367E-02 0.230E-01
DAV: 22 -0.768865918715E+03 0.10244E-03 -0.52354E-04 2772 0.248E-02 0.118E-01
DAV: 23 -0.768865932058E+03 -0.13343E-04 -0.39948E-05 2448 0.185E-02 0.122E-01
DAV: 24 -0.768865898680E+03 0.33378E-04 -0.86606E-05 2016 0.120E-02 0.696E-02
DAV: 25 -0.768865895012E+03 0.36681E-05 -0.26308E-05 1728 0.540E-03
2923 T= 555. E= -.76104221E+03 F= -.76886590E+03 E0= -.76884324E+03 EK= 0.78237E+01 SP= 0.00E+00 SK= 0.00E+00
2924 T= 567. E= -.76296358E+03 F= -.77094928E+03 E0= -.77094928E+03 EK= 0.79857E+01 SP= 0.00E+00 SK= 0.00E+00
2925 T= 551. E= -.76310126E+03 F= -.77086749E+03 E0= -.77086749E+03 EK= 0.77662E+01 SP= 0.00E+00 SK= 0.00E+00
2926 T= 542. E= -.76377792E+03 F= -.77141937E+03 E0= -.77141937E+03 EK= 0.76415E+01 SP= 0.00E+00 SK= 0.00E+00
2927 T= 529. E= -.76386320E+03 F= -.77131681E+03 E0= -.77131681E+03 EK= 0.74536E+01 SP= 0.00E+00 SK= 0.00E+00
2928 T= 537. E= -.76413852E+03 F= -.77170961E+03 E0= -.77170961E+03 EK= 0.75711E+01 SP= 0.00E+00 SK= 0.00E+00
2929 T= 537. E= -.76462114E+03 F= -.77218872E+03 E0= -.77218872E+03 EK= 0.75676E+01 SP= 0.00E+00 SK= 0.00E+00
2930 T= 498. E= -.76463359E+03 F= -.77164422E+03 E0= -.77164422E+03 EK= 0.70106E+01 SP= 0.00E+00 SK= 0.00E+00
2931 T= 531. E= -.76471122E+03 F= -.77219582E+03 E0= -.77219582E+03 EK= 0.74846E+01 SP= 0.00E+00 SK= 0.00E+00
2932 T= 494. E= -.76495778E+03 F= -.77191618E+03 E0= -.77191618E+03 EK= 0.69584E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746746659970E+03 0.22119E+02 -0.72828E+03 2592 0.177E+02
DAV: 2 -0.775124422941E+03 -0.28378E+02 -0.28362E+02 3168 0.306E+01
DAV: 3 -0.775426830536E+03 -0.30241E+00 -0.30235E+00 3132 0.328E+00
DAV: 4 -0.775434575519E+03 -0.77450E-02 -0.77439E-02 3168 0.486E-01 0.155E+01
DAV: 5 -0.772108187610E+03 0.33264E+01 -0.28174E+01 3024 0.822E+00 0.143E+01
DAV: 6 -0.772427516953E+03 -0.31933E+00 -0.56334E+01 3024 0.500E+00 0.929E+00
DAV: 7 -0.771122512021E+03 0.13050E+01 -0.27190E+00 2952 0.405E+00 0.630E+00
DAV: 8 -0.770451232128E+03 0.67128E+00 -0.12808E+00 3060 0.292E+00 0.388E+00
DAV: 9 -0.770171823897E+03 0.27941E+00 -0.44062E-01 2880 0.164E+00 0.363E+00
DAV: 10 -0.770191828152E+03 -0.20004E-01 -0.12181E-01 3024 0.901E-01 0.340E+00
DAV: 11 -0.770102665947E+03 0.89162E-01 -0.76371E-01 3276 0.752E-01 0.283E+00
DAV: 12 -0.770067117595E+03 0.35548E-01 -0.10144E-01 3168 0.463E-01 0.131E+00
DAV: 13 -0.770065289354E+03 0.18282E-02 -0.76670E-02 3204 0.487E-01 0.259E+00
DAV: 14 -0.770054585119E+03 0.10704E-01 -0.34177E-01 3060 0.283E-01 0.160E+00
DAV: 15 -0.770051643070E+03 0.29420E-02 -0.82822E-02 3096 0.223E-01 0.743E-01
DAV: 16 -0.770048135562E+03 0.35075E-02 -0.59821E-03 3276 0.146E-01 0.234E-01
DAV: 17 -0.770048578267E+03 -0.44270E-03 -0.20054E-03 3420 0.938E-02 0.263E-01
DAV: 18 -0.770048318260E+03 0.26001E-03 -0.90872E-04 3564 0.694E-02 0.119E-01
DAV: 19 -0.770048474811E+03 -0.15655E-03 -0.15152E-03 3168 0.345E-02 0.231E-01
DAV: 20 -0.770048297033E+03 0.17778E-03 -0.13345E-03 2808 0.262E-02 0.109E-01
DAV: 21 -0.770048319961E+03 -0.22928E-04 -0.45391E-05 2628 0.158E-02 0.945E-02
DAV: 22 -0.770048290434E+03 0.29527E-04 -0.74684E-05 2016 0.101E-02 0.164E-02
DAV: 23 -0.770048296238E+03 -0.58039E-05 -0.14481E-05 1944 0.696E-03
2933 T= 480. E= -.76329188E+03 F= -.77004830E+03 E0= -.77003390E+03 EK= 0.67564E+01 SP= 0.00E+00 SK= 0.00E+00
2934 T= 505. E= -.76542025E+03 F= -.77253507E+03 E0= -.77253507E+03 EK= 0.71148E+01 SP= 0.00E+00 SK= 0.00E+00
2935 T= 499. E= -.76430159E+03 F= -.77133609E+03 E0= -.77133609E+03 EK= 0.70345E+01 SP= 0.00E+00 SK= 0.00E+00
2936 T= 558. E= -.76389119E+03 F= -.77175620E+03 E0= -.77175620E+03 EK= 0.78650E+01 SP= 0.00E+00 SK= 0.00E+00
2937 T= 521. E= -.76374566E+03 F= -.77108714E+03 E0= -.77108714E+03 EK= 0.73415E+01 SP= 0.00E+00 SK= 0.00E+00
2938 T= 556. E= -.76343088E+03 F= -.77125980E+03 E0= -.77125980E+03 EK= 0.78289E+01 SP= 0.00E+00 SK= 0.00E+00
2939 T= 627. E= -.76341130E+03 F= -.77224608E+03 E0= -.77224608E+03 EK= 0.88348E+01 SP= 0.00E+00 SK= 0.00E+00
2940 T= 567. E= -.76401464E+03 F= -.77200654E+03 E0= -.77200654E+03 EK= 0.79919E+01 SP= 0.00E+00 SK= 0.00E+00
2941 T= 569. E= -.76447486E+03 F= -.77249572E+03 E0= -.77249572E+03 EK= 0.80209E+01 SP= 0.00E+00 SK= 0.00E+00
2942 T= 559. E= -.76454589E+03 F= -.77241873E+03 E0= -.77241873E+03 EK= 0.78728E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748358326684E+03 0.21690E+02 -0.66832E+03 2592 0.169E+02
DAV: 2 -0.775348452500E+03 -0.26990E+02 -0.26976E+02 3240 0.293E+01
DAV: 3 -0.775625545521E+03 -0.27709E+00 -0.27705E+00 3168 0.320E+00
DAV: 4 -0.775632447605E+03 -0.69021E-02 -0.69015E-02 3204 0.453E-01 0.184E+01
DAV: 5 -0.776722928534E+03 -0.10905E+01 -0.13870E+02 3672 0.980E+00 0.148E+01
DAV: 6 -0.771672550324E+03 0.50504E+01 -0.88261E+00 3168 0.703E+00 0.862E+00
DAV: 7 -0.772340285477E+03 -0.66774E+00 -0.20264E+01 3492 0.777E+00 0.127E+01
DAV: 8 -0.770592119726E+03 0.17482E+01 -0.25424E+01 3024 0.365E+00 0.411E+00
DAV: 9 -0.770325090323E+03 0.26703E+00 -0.55102E-01 3024 0.157E+00 0.325E+00
DAV: 10 -0.770147251607E+03 0.17784E+00 -0.46403E-01 3132 0.102E+00 0.298E+00
DAV: 11 -0.770135746753E+03 0.11505E-01 -0.30228E-01 3384 0.655E-01 0.317E+00
DAV: 12 -0.770305185961E+03 -0.16944E+00 -0.41043E+00 3708 0.930E-01 0.937E+00
DAV: 13 -0.770064226710E+03 0.24096E+00 -0.77728E-01 2880 0.474E-01 0.384E+00
DAV: 14 -0.770075239896E+03 -0.11013E-01 -0.15381E-02 2988 0.267E-01 0.385E+00
DAV: 15 -0.770074773693E+03 0.46620E-03 -0.70929E-03 2916 0.163E-01 0.354E+00
DAV: 16 -0.770061618088E+03 0.13156E-01 -0.52355E-01 3744 0.308E-01 0.201E+00
DAV: 17 -0.770062778584E+03 -0.11605E-02 -0.17097E-01 3024 0.256E-01 0.852E-01
DAV: 18 -0.770066887468E+03 -0.41089E-02 -0.33982E-03 3132 0.987E-02 0.141E+00
DAV: 19 -0.770060937136E+03 0.59503E-02 -0.25158E-02 3564 0.121E-01 0.503E-01
DAV: 20 -0.770062246015E+03 -0.13089E-02 -0.78577E-04 2880 0.605E-02 0.377E-01
DAV: 21 -0.770062087035E+03 0.15898E-03 -0.19038E-04 3168 0.248E-02 0.358E-01
DAV: 22 -0.770061713557E+03 0.37348E-03 -0.19799E-03 3060 0.301E-02 0.644E-02
DAV: 23 -0.770061840982E+03 -0.12742E-03 -0.13987E-04 2736 0.163E-02 0.599E-02
DAV: 24 -0.770061835135E+03 0.58465E-05 -0.55278E-06 1872 0.435E-03
2943 T= 502. E= -.76299408E+03 F= -.77006184E+03 E0= -.77004026E+03 EK= 0.70678E+01 SP= 0.00E+00 SK= 0.00E+00
2944 T= 491. E= -.76465606E+03 F= -.77157378E+03 E0= -.77157378E+03 EK= 0.69177E+01 SP= 0.00E+00 SK= 0.00E+00
2945 T= 503. E= -.76494751E+03 F= -.77204058E+03 E0= -.77204058E+03 EK= 0.70931E+01 SP= 0.00E+00 SK= 0.00E+00
2946 T= 516. E= -.76483961E+03 F= -.77211173E+03 E0= -.77211173E+03 EK= 0.72721E+01 SP= 0.00E+00 SK= 0.00E+00
2947 T= 559. E= -.76454431E+03 F= -.77242109E+03 E0= -.77242109E+03 EK= 0.78768E+01 SP= 0.00E+00 SK= 0.00E+00
2948 T= 520. E= -.76442618E+03 F= -.77174940E+03 E0= -.77174940E+03 EK= 0.73232E+01 SP= 0.00E+00 SK= 0.00E+00
2949 T= 485. E= -.76475243E+03 F= -.77159055E+03 E0= -.77159055E+03 EK= 0.68381E+01 SP= 0.00E+00 SK= 0.00E+00
2950 T= 508. E= -.76493602E+03 F= -.77209396E+03 E0= -.77209396E+03 EK= 0.71579E+01 SP= 0.00E+00 SK= 0.00E+00
2951 T= 467. E= -.76451999E+03 F= -.77109759E+03 E0= -.77109759E+03 EK= 0.65776E+01 SP= 0.00E+00 SK= 0.00E+00
2952 T= 512. E= -.76452347E+03 F= -.77173537E+03 E0= -.77173537E+03 EK= 0.72119E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753925457567E+03 0.16136E+02 -0.57899E+03 2592 0.157E+02
DAV: 2 -0.775225289918E+03 -0.21300E+02 -0.21288E+02 3024 0.266E+01
DAV: 3 -0.775450059620E+03 -0.22477E+00 -0.22473E+00 3168 0.286E+00
DAV: 4 -0.775456196150E+03 -0.61365E-02 -0.61359E-02 3096 0.423E-01 0.147E+01
DAV: 5 -0.771683603749E+03 0.37726E+01 -0.11416E+01 3420 0.706E+00 0.142E+01
DAV: 6 -0.772173519882E+03 -0.48992E+00 -0.57269E+01 3348 0.447E+00 0.858E+00
DAV: 7 -0.771501174414E+03 0.67235E+00 -0.21643E+00 3168 0.364E+00 0.518E+00
DAV: 8 -0.771106794402E+03 0.39438E+00 -0.82793E-01 2916 0.229E+00 0.378E+00
DAV: 9 -0.770938416054E+03 0.16838E+00 -0.14288E-01 3096 0.925E-01 0.331E+00
DAV: 10 -0.770728681732E+03 0.20973E+00 -0.10595E-01 3456 0.840E-01 0.246E+00
DAV: 11 -0.770702715061E+03 0.25967E-01 -0.29659E-02 2880 0.318E-01 0.214E+00
DAV: 12 -0.770602120479E+03 0.10059E+00 -0.39847E-02 3744 0.521E-01 0.190E+00
DAV: 13 -0.770551170369E+03 0.50950E-01 -0.16822E+00 3276 0.135E+00 0.597E+00
DAV: 14 -0.770470048294E+03 0.81122E-01 -0.21337E-01 2988 0.411E-01 0.330E+00
DAV: 15 -0.770474312851E+03 -0.42646E-02 -0.13160E-03 3168 0.696E-02 0.324E+00
DAV: 16 -0.770462615273E+03 0.11698E-01 -0.73831E-02 3744 0.266E-01 0.216E+00
DAV: 17 -0.770458022043E+03 0.45932E-02 -0.10061E-01 2880 0.205E-01 0.630E-01
DAV: 18 -0.770468996298E+03 -0.10974E-01 -0.44079E-02 3024 0.168E-01 0.148E+00
DAV: 19 -0.770462360810E+03 0.66355E-02 -0.23844E-02 3060 0.843E-02 0.595E-01
DAV: 20 -0.770461963981E+03 0.39683E-03 -0.35341E-03 3168 0.743E-02 0.369E-01
DAV: 21 -0.770462351407E+03 -0.38743E-03 -0.28745E-03 3168 0.630E-02 0.487E-01
DAV: 22 -0.770461650955E+03 0.70045E-03 -0.11338E-03 3168 0.481E-02 0.278E-01
DAV: 23 -0.770461569472E+03 0.81482E-04 -0.67094E-04 3060 0.340E-02 0.124E-01
DAV: 24 -0.770461650892E+03 -0.81420E-04 -0.37188E-05 2844 0.139E-02 0.117E-01
DAV: 25 -0.770461626973E+03 0.23919E-04 -0.42468E-05 1908 0.625E-03 0.692E-02
DAV: 26 -0.770461617697E+03 0.92765E-05 -0.56039E-05 2268 0.912E-03
2953 T= 508. E= -.76330921E+03 F= -.77046162E+03 E0= -.77046215E+03 EK= 0.71524E+01 SP= 0.00E+00 SK= 0.00E+00
2954 T= 506. E= -.76521409E+03 F= -.77234813E+03 E0= -.77234813E+03 EK= 0.71340E+01 SP= 0.00E+00 SK= 0.00E+00
2955 T= 548. E= -.76553588E+03 F= -.77325894E+03 E0= -.77325894E+03 EK= 0.77231E+01 SP= 0.00E+00 SK= 0.00E+00
2956 T= 538. E= -.76543544E+03 F= -.77301352E+03 E0= -.77301352E+03 EK= 0.75781E+01 SP= 0.00E+00 SK= 0.00E+00
2957 T= 556. E= -.76574509E+03 F= -.77357821E+03 E0= -.77357821E+03 EK= 0.78331E+01 SP= 0.00E+00 SK= 0.00E+00
2958 T= 555. E= -.76548092E+03 F= -.77329712E+03 E0= -.77329712E+03 EK= 0.78162E+01 SP= 0.00E+00 SK= 0.00E+00
2959 T= 580. E= -.76544745E+03 F= -.77362290E+03 E0= -.77362290E+03 EK= 0.81754E+01 SP= 0.00E+00 SK= 0.00E+00
2960 T= 622. E= -.76472471E+03 F= -.77348527E+03 E0= -.77348527E+03 EK= 0.87606E+01 SP= 0.00E+00 SK= 0.00E+00
2961 T= 619. E= -.76429917E+03 F= -.77301936E+03 E0= -.77301936E+03 EK= 0.87202E+01 SP= 0.00E+00 SK= 0.00E+00
2962 T= 609. E= -.76435809E+03 F= -.77293580E+03 E0= -.77293580E+03 EK= 0.85777E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747552114228E+03 0.22910E+02 -0.77496E+03 2592 0.182E+02
DAV: 2 -0.777658919251E+03 -0.30107E+02 -0.30092E+02 3096 0.318E+01
DAV: 3 -0.777985799876E+03 -0.32688E+00 -0.32681E+00 3168 0.343E+00
DAV: 4 -0.777994406984E+03 -0.86071E-02 -0.86060E-02 3096 0.509E-01 0.156E+01
DAV: 5 -0.773290167606E+03 0.47042E+01 -0.56471E+00 3096 0.648E+00 0.822E+00
DAV: 6 -0.772257918342E+03 0.10322E+01 -0.63965E+00 3168 0.603E+00 0.236E+00
DAV: 7 -0.772324365266E+03 -0.66447E-01 -0.11374E+00 3132 0.243E+00 0.198E+00
DAV: 8 -0.772320372829E+03 0.39924E-02 -0.10634E-01 3096 0.659E-01 0.116E+00
DAV: 9 -0.772317626590E+03 0.27462E-02 -0.29379E-02 3168 0.497E-01 0.597E-01
DAV: 10 -0.772314975905E+03 0.26507E-02 -0.11281E-02 3240 0.337E-01 0.217E-01
DAV: 11 -0.772314938992E+03 0.36912E-04 -0.84399E-03 3168 0.217E-01 0.111E-01
DAV: 12 -0.772314915372E+03 0.23621E-04 -0.90971E-04 3204 0.848E-02 0.513E-02
DAV: 13 -0.772314910618E+03 0.47537E-05 -0.16456E-04 3168 0.401E-02 0.274E-02
DAV: 14 -0.772314896621E+03 0.13997E-04 -0.98578E-05 3168 0.445E-02 0.984E-03
DAV: 15 -0.772314901978E+03 -0.53575E-05 -0.74779E-05 3168 0.190E-02
2963 T= 617. E= -.76362618E+03 F= -.77231490E+03 E0= -.77232015E+03 EK= 0.86887E+01 SP= 0.00E+00 SK= 0.00E+00
2964 T= 639. E= -.76269530E+03 F= -.77170294E+03 E0= -.77170294E+03 EK= 0.90076E+01 SP= 0.00E+00 SK= 0.00E+00
2965 T= 620. E= -.76338984E+03 F= -.77212613E+03 E0= -.77212613E+03 EK= 0.87363E+01 SP= 0.00E+00 SK= 0.00E+00
2966 T= 578. E= -.76430143E+03 F= -.77244347E+03 E0= -.77244347E+03 EK= 0.81420E+01 SP= 0.00E+00 SK= 0.00E+00
2967 T= 577. E= -.76414021E+03 F= -.77227075E+03 E0= -.77227075E+03 EK= 0.81305E+01 SP= 0.00E+00 SK= 0.00E+00
2968 T= 551. E= -.76398024E+03 F= -.77173937E+03 E0= -.77173937E+03 EK= 0.77591E+01 SP= 0.00E+00 SK= 0.00E+00
2969 T= 552. E= -.76446407E+03 F= -.77223474E+03 E0= -.77223474E+03 EK= 0.77707E+01 SP= 0.00E+00 SK= 0.00E+00
2970 T= 574. E= -.76455496E+03 F= -.77264107E+03 E0= -.77264107E+03 EK= 0.80861E+01 SP= 0.00E+00 SK= 0.00E+00
2971 T= 608. E= -.76402089E+03 F= -.77258871E+03 E0= -.77258871E+03 EK= 0.85678E+01 SP= 0.00E+00 SK= 0.00E+00
2972 T= 612. E= -.76351906E+03 F= -.77213490E+03 E0= -.77213490E+03 EK= 0.86158E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749195760775E+03 0.23119E+02 -0.71901E+03 2592 0.177E+02
DAV: 2 -0.777968680194E+03 -0.28773E+02 -0.28755E+02 3132 0.308E+01
DAV: 3 -0.778288546867E+03 -0.31987E+00 -0.31978E+00 3060 0.341E+00
DAV: 4 -0.778297147702E+03 -0.86008E-02 -0.85999E-02 3204 0.501E-01 0.155E+01
DAV: 5 -0.773496304069E+03 0.48008E+01 -0.59633E+00 2880 0.653E+00 0.808E+00
DAV: 6 -0.772431719000E+03 0.10646E+01 -0.59289E+00 3168 0.584E+00 0.252E+00
DAV: 7 -0.772497588625E+03 -0.65870E-01 -0.11015E+00 3168 0.231E+00 0.213E+00
DAV: 8 -0.772490477971E+03 0.71107E-02 -0.85050E-02 3168 0.627E-01 0.130E+00
DAV: 9 -0.772485345610E+03 0.51324E-02 -0.23989E-02 3168 0.435E-01 0.587E-01
DAV: 10 -0.772482833255E+03 0.25124E-02 -0.99443E-03 3168 0.374E-01 0.214E-01
DAV: 11 -0.772482790909E+03 0.42346E-04 -0.11101E-02 3168 0.275E-01 0.139E-01
DAV: 12 -0.772482633694E+03 0.15722E-03 -0.15106E-03 3312 0.101E-01 0.797E-02
DAV: 13 -0.772482549837E+03 0.83857E-04 -0.19773E-04 3168 0.478E-02 0.462E-02
DAV: 14 -0.772482426513E+03 0.12332E-03 -0.32472E-04 3312 0.953E-02 0.273E-02
DAV: 15 -0.772482438809E+03 -0.12296E-04 -0.23682E-04 3132 0.331E-02 0.204E-02
DAV: 16 -0.772482431685E+03 0.71234E-05 -0.29210E-05 2844 0.176E-02
2973 T= 591. E= -.76415515E+03 F= -.77248243E+03 E0= -.77248632E+03 EK= 0.83273E+01 SP= 0.00E+00 SK= 0.00E+00
2974 T= 617. E= -.76375876E+03 F= -.77245305E+03 E0= -.77245305E+03 EK= 0.86943E+01 SP= 0.00E+00 SK= 0.00E+00
2975 T= 544. E= -.76327306E+03 F= -.77093706E+03 E0= -.77093706E+03 EK= 0.76640E+01 SP= 0.00E+00 SK= 0.00E+00
2976 T= 628. E= -.76331962E+03 F= -.77216164E+03 E0= -.77216164E+03 EK= 0.88420E+01 SP= 0.00E+00 SK= 0.00E+00
2977 T= 532. E= -.76416659E+03 F= -.77166696E+03 E0= -.77166696E+03 EK= 0.75004E+01 SP= 0.00E+00 SK= 0.00E+00
2978 T= 533. E= -.76430018E+03 F= -.77181626E+03 E0= -.77181626E+03 EK= 0.75161E+01 SP= 0.00E+00 SK= 0.00E+00
2979 T= 588. E= -.76439490E+03 F= -.77268549E+03 E0= -.77268549E+03 EK= 0.82906E+01 SP= 0.00E+00 SK= 0.00E+00
2980 T= 609. E= -.76521934E+03 F= -.77380118E+03 E0= -.77380118E+03 EK= 0.85818E+01 SP= 0.00E+00 SK= 0.00E+00
2981 T= 567. E= -.76361931E+03 F= -.77160848E+03 E0= -.77160848E+03 EK= 0.79892E+01 SP= 0.00E+00 SK= 0.00E+00
2982 T= 728. E= -.76211068E+03 F= -.77236188E+03 E0= -.77236188E+03 EK= 0.10251E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749899010312E+03 0.22583E+02 -0.64163E+03 2664 0.165E+02
DAV: 2 -0.775455375657E+03 -0.25556E+02 -0.25542E+02 2952 0.287E+01
DAV: 3 -0.775745246573E+03 -0.28987E+00 -0.28983E+00 3168 0.321E+00
DAV: 4 -0.775752433153E+03 -0.71866E-02 -0.71860E-02 3060 0.465E-01 0.150E+01
DAV: 5 -0.771732560566E+03 0.40199E+01 -0.48847E+00 3132 0.599E+00 0.787E+00
DAV: 6 -0.770872176791E+03 0.86038E+00 -0.54326E+00 3168 0.568E+00 0.258E+00
DAV: 7 -0.770913174457E+03 -0.40998E-01 -0.99920E-01 3060 0.218E+00 0.226E+00
DAV: 8 -0.770902347837E+03 0.10827E-01 -0.10588E-01 2916 0.731E-01 0.146E+00
DAV: 9 -0.770902296466E+03 0.51371E-04 -0.24092E-02 3348 0.454E-01 0.707E-01
DAV: 10 -0.770897919136E+03 0.43773E-02 -0.14408E-02 3240 0.402E-01 0.220E-01
DAV: 11 -0.770898007819E+03 -0.88683E-04 -0.12608E-02 3132 0.268E-01 0.157E-01
DAV: 12 -0.770897849956E+03 0.15786E-03 -0.12294E-03 3240 0.894E-02 0.892E-02
DAV: 13 -0.770897755103E+03 0.94853E-04 -0.26626E-04 3168 0.533E-02 0.505E-02
DAV: 14 -0.770897651540E+03 0.10356E-03 -0.33531E-04 3564 0.849E-02 0.251E-02
DAV: 15 -0.770897656230E+03 -0.46896E-05 -0.23685E-04 3168 0.389E-02 0.210E-02
DAV: 16 -0.770897653569E+03 0.26610E-05 -0.30790E-05 2628 0.127E-02
2983 T= 600. E= -.76244283E+03 F= -.77089765E+03 E0= -.77090619E+03 EK= 0.84548E+01 SP= 0.00E+00 SK= 0.00E+00
2984 T= 526. E= -.76242819E+03 F= -.76983581E+03 E0= -.76983581E+03 EK= 0.74076E+01 SP= 0.00E+00 SK= 0.00E+00
2985 T= 493. E= -.76244872E+03 F= -.76938851E+03 E0= -.76938851E+03 EK= 0.69398E+01 SP= 0.00E+00 SK= 0.00E+00
2986 T= 535. E= -.76240333E+03 F= -.76993522E+03 E0= -.76993522E+03 EK= 0.75319E+01 SP= 0.00E+00 SK= 0.00E+00
2987 T= 617. E= -.76205345E+03 F= -.77074387E+03 E0= -.77074387E+03 EK= 0.86904E+01 SP= 0.00E+00 SK= 0.00E+00
2988 T= 704. E= -.76245450E+03 F= -.77237152E+03 E0= -.77237152E+03 EK= 0.99170E+01 SP= 0.00E+00 SK= 0.00E+00
2989 T= 546. E= -.76290881E+03 F= -.77060110E+03 E0= -.77060110E+03 EK= 0.76923E+01 SP= 0.00E+00 SK= 0.00E+00
2990 T= 645. E= -.76398247E+03 F= -.77306728E+03 E0= -.77306728E+03 EK= 0.90848E+01 SP= 0.00E+00 SK= 0.00E+00
2991 T= 535. E= -.76474146E+03 F= -.77227337E+03 E0= -.77227337E+03 EK= 0.75319E+01 SP= 0.00E+00 SK= 0.00E+00
2992 T= 503. E= -.76535256E+03 F= -.77243407E+03 E0= -.77243407E+03 EK= 0.70815E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753681688013E+03 0.17216E+02 -0.62713E+03 2592 0.164E+02
DAV: 2 -0.776790384778E+03 -0.23109E+02 -0.23096E+02 2988 0.277E+01
DAV: 3 -0.777044174351E+03 -0.25379E+00 -0.25374E+00 3168 0.303E+00
DAV: 4 -0.777050975357E+03 -0.68010E-02 -0.68001E-02 3096 0.448E-01 0.139E+01
DAV: 5 -0.773530911190E+03 0.35201E+01 -0.45359E+00 3132 0.565E+00 0.726E+00
DAV: 6 -0.772810570281E+03 0.72034E+00 -0.46380E+00 3168 0.519E+00 0.215E+00
DAV: 7 -0.772875652615E+03 -0.65082E-01 -0.90908E-01 3168 0.219E+00 0.180E+00
DAV: 8 -0.772872438196E+03 0.32144E-02 -0.68092E-02 3168 0.560E-01 0.108E+00
DAV: 9 -0.772868396010E+03 0.40422E-02 -0.25117E-02 3060 0.419E-01 0.489E-01
DAV: 10 -0.772866507878E+03 0.18881E-02 -0.82149E-03 3312 0.342E-01 0.195E-01
DAV: 11 -0.772866362432E+03 0.14545E-03 -0.81202E-03 3168 0.234E-01 0.119E-01
DAV: 12 -0.772866276689E+03 0.85743E-04 -0.10999E-03 3168 0.841E-02 0.682E-02
DAV: 13 -0.772866166285E+03 0.11040E-03 -0.23512E-04 3168 0.543E-02 0.354E-02
DAV: 14 -0.772866072502E+03 0.93782E-04 -0.22536E-04 3456 0.821E-02 0.199E-02
DAV: 15 -0.772866074613E+03 -0.21102E-05 -0.19719E-04 3168 0.375E-02 0.147E-02
DAV: 16 -0.772866075070E+03 -0.45729E-06 -0.31982E-05 2592 0.123E-02
2993 T= 533. E= -.76535150E+03 F= -.77286608E+03 E0= -.77287467E+03 EK= 0.75146E+01 SP= 0.00E+00 SK= 0.00E+00
2994 T= 563. E= -.76562427E+03 F= -.77356297E+03 E0= -.77356297E+03 EK= 0.79387E+01 SP= 0.00E+00 SK= 0.00E+00
2995 T= 559. E= -.76372876E+03 F= -.77160607E+03 E0= -.77160607E+03 EK= 0.78773E+01 SP= 0.00E+00 SK= 0.00E+00
2996 T= 738. E= -.76194173E+03 F= -.77233623E+03 E0= -.77233623E+03 EK= 0.10394E+02 SP= 0.00E+00 SK= 0.00E+00
2997 T= 583. E= -.76230241E+03 F= -.77051975E+03 E0= -.77051975E+03 EK= 0.82173E+01 SP= 0.00E+00 SK= 0.00E+00
2998 T= 569. E= -.76230874E+03 F= -.77032877E+03 E0= -.77032877E+03 EK= 0.80200E+01 SP= 0.00E+00 SK= 0.00E+00
2999 T= 562. E= -.76215975E+03 F= -.77007349E+03 E0= -.77007349E+03 EK= 0.79137E+01 SP= 0.00E+00 SK= 0.00E+00
3000 T= 555. E= -.76198318E+03 F= -.76980590E+03 E0= -.76980590E+03 EK= 0.78227E+01 SP= 0.00E+00 SK= 0.00E+00
3001 T= 577. E= -.76195180E+03 F= -.77008507E+03 E0= -.77008507E+03 EK= 0.81333E+01 SP= 0.00E+00 SK= 0.00E+00
3002 T= 559. E= -.76216562E+03 F= -.77004404E+03 E0= -.77004404E+03 EK= 0.78784E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747950704546E+03 0.24915E+02 -0.69822E+03 2592 0.173E+02
DAV: 2 -0.775710690588E+03 -0.27760E+02 -0.27742E+02 3024 0.299E+01
DAV: 3 -0.776017499122E+03 -0.30681E+00 -0.30676E+00 3168 0.336E+00
DAV: 4 -0.776024964887E+03 -0.74658E-02 -0.74649E-02 3132 0.473E-01 0.156E+01
DAV: 5 -0.771441209051E+03 0.45838E+01 -0.57221E+00 3780 0.669E+00 0.826E+00
DAV: 6 -0.770472788976E+03 0.96842E+00 -0.58302E+00 3168 0.543E+00 0.274E+00
DAV: 7 -0.770519632307E+03 -0.46843E-01 -0.11412E+00 2952 0.233E+00 0.210E+00
DAV: 8 -0.770511763828E+03 0.78685E-02 -0.87889E-02 3168 0.664E-01 0.126E+00
DAV: 9 -0.770504422351E+03 0.73415E-02 -0.29194E-02 3132 0.429E-01 0.621E-01
DAV: 10 -0.770507839533E+03 -0.34172E-02 -0.15892E-01 3312 0.456E-01 0.140E+00
DAV: 11 -0.770495512388E+03 0.12327E-01 -0.13204E-01 3204 0.250E-01 0.365E-01
DAV: 12 -0.770495925566E+03 -0.41318E-03 -0.28733E-03 3168 0.114E-01 0.277E-01
DAV: 13 -0.770494377017E+03 0.15485E-02 -0.58063E-04 3600 0.108E-01 0.263E-01
DAV: 14 -0.770493001002E+03 0.13760E-02 -0.89735E-04 3240 0.119E-01 0.224E-01
DAV: 15 -0.770494791061E+03 -0.17901E-02 -0.23266E-02 3564 0.269E-01 0.525E-01
DAV: 16 -0.770492568899E+03 0.22222E-02 -0.49022E-02 3420 0.231E-01 0.164E-01
DAV: 17 -0.770493014724E+03 -0.44583E-03 -0.11496E-03 2880 0.666E-02 0.153E-01
DAV: 18 -0.770492203197E+03 0.81153E-03 -0.12464E-03 3564 0.944E-02 0.647E-02
DAV: 19 -0.770492209444E+03 -0.62470E-05 -0.23453E-03 3528 0.839E-02 0.814E-02
DAV: 20 -0.770492120680E+03 0.88764E-04 -0.36283E-04 3240 0.368E-02 0.319E-02
DAV: 21 -0.770492126516E+03 -0.58366E-05 -0.47274E-05 2808 0.138E-02
3003 T= 537. E= -.76292316E+03 F= -.77049213E+03 E0= -.77051350E+03 EK= 0.75690E+01 SP= 0.00E+00 SK= 0.00E+00
3004 T= 562. E= -.76260541E+03 F= -.77051897E+03 E0= -.77051897E+03 EK= 0.79136E+01 SP= 0.00E+00 SK= 0.00E+00
3005 T= 622. E= -.76240453E+03 F= -.77116658E+03 E0= -.77116658E+03 EK= 0.87621E+01 SP= 0.00E+00 SK= 0.00E+00
3006 T= 604. E= -.76247814E+03 F= -.77098389E+03 E0= -.77098389E+03 EK= 0.85057E+01 SP= 0.00E+00 SK= 0.00E+00
3007 T= 589. E= -.76305816E+03 F= -.77135684E+03 E0= -.77135684E+03 EK= 0.82987E+01 SP= 0.00E+00 SK= 0.00E+00
3008 T= 622. E= -.76336876E+03 F= -.77213700E+03 E0= -.77213700E+03 EK= 0.87682E+01 SP= 0.00E+00 SK= 0.00E+00
3009 T= 665. E= -.76413698E+03 F= -.77350481E+03 E0= -.77350481E+03 EK= 0.93678E+01 SP= 0.00E+00 SK= 0.00E+00
3010 T= 624. E= -.76194157E+03 F= -.77073294E+03 E0= -.77073294E+03 EK= 0.87914E+01 SP= 0.00E+00 SK= 0.00E+00
3011 T= 865. E= -.75954110E+03 F= -.77172677E+03 E0= -.77172677E+03 EK= 0.12186E+02 SP= 0.00E+00 SK= 0.00E+00
3012 T= 696. E= -.75969612E+03 F= -.76950410E+03 E0= -.76950410E+03 EK= 0.98080E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746999776478E+03 0.23492E+02 -0.67980E+03 2772 0.170E+02
DAV: 2 -0.775020037380E+03 -0.28020E+02 -0.27986E+02 2772 0.298E+01
DAV: 3 -0.775366466147E+03 -0.34643E+00 -0.34612E+00 3060 0.346E+00
DAV: 4 -0.775375183752E+03 -0.87176E-02 -0.87165E-02 3060 0.485E-01 0.163E+01
DAV: 5 -0.769943852058E+03 0.54313E+01 -0.85170E+00 3204 0.708E+00 0.938E+00
DAV: 6 -0.769509364922E+03 0.43449E+00 -0.19853E+01 3240 0.614E+00 0.742E+00
DAV: 7 -0.768676388815E+03 0.83298E+00 -0.21457E+00 3708 0.357E+00 0.369E+00
DAV: 8 -0.768982776164E+03 -0.30639E+00 -0.51247E+00 2916 0.140E+00 0.127E+01
DAV: 9 -0.768566274675E+03 0.41650E+00 -0.76820E+00 2952 0.104E+00 0.228E+00
DAV: 10 -0.768630607694E+03 -0.64333E-01 -0.74379E-01 3420 0.100E+00 0.147E+00
DAV: 11 -0.768598981686E+03 0.31626E-01 -0.68683E-02 3744 0.664E-01 0.307E-01
DAV: 12 -0.768597748293E+03 0.12334E-02 -0.14767E-02 2880 0.346E-01 0.199E-01
DAV: 13 -0.768597485523E+03 0.26277E-03 -0.40904E-03 3168 0.179E-01 0.175E-01
DAV: 14 -0.768597281794E+03 0.20373E-03 -0.65127E-04 3168 0.674E-02 0.164E-01
DAV: 15 -0.768597050549E+03 0.23125E-03 -0.70524E-04 3168 0.103E-01 0.169E-01
DAV: 16 -0.768596886361E+03 0.16419E-03 -0.36119E-04 3348 0.652E-02 0.493E-02
DAV: 17 -0.768596914062E+03 -0.27701E-04 -0.20817E-04 2916 0.309E-02 0.280E-02
DAV: 18 -0.768596914578E+03 -0.51652E-06 -0.11401E-05 2268 0.810E-03
3013 T= 604. E= -.76008618E+03 F= -.76859691E+03 E0= -.76860092E+03 EK= 0.85107E+01 SP= 0.00E+00 SK= 0.00E+00
3014 T= 573. E= -.76090700E+03 F= -.76898443E+03 E0= -.76898443E+03 EK= 0.80774E+01 SP= 0.00E+00 SK= 0.00E+00
3015 T= 608. E= -.76079153E+03 F= -.76935709E+03 E0= -.76935709E+03 EK= 0.85656E+01 SP= 0.00E+00 SK= 0.00E+00
3016 T= 571. E= -.76132445E+03 F= -.76937175E+03 E0= -.76937175E+03 EK= 0.80473E+01 SP= 0.00E+00 SK= 0.00E+00
3017 T= 572. E= -.76152550E+03 F= -.76957959E+03 E0= -.76957959E+03 EK= 0.80541E+01 SP= 0.00E+00 SK= 0.00E+00
3018 T= 559. E= -.76146630E+03 F= -.76934671E+03 E0= -.76934671E+03 EK= 0.78804E+01 SP= 0.00E+00 SK= 0.00E+00
3019 T= 577. E= -.76139029E+03 F= -.76951817E+03 E0= -.76951817E+03 EK= 0.81279E+01 SP= 0.00E+00 SK= 0.00E+00
3020 T= 578. E= -.76075843E+03 F= -.76890621E+03 E0= -.76890621E+03 EK= 0.81478E+01 SP= 0.00E+00 SK= 0.00E+00
3021 T= 558. E= -.76121457E+03 F= -.76907295E+03 E0= -.76907295E+03 EK= 0.78584E+01 SP= 0.00E+00 SK= 0.00E+00
3022 T= 526. E= -.76137720E+03 F= -.76878589E+03 E0= -.76878589E+03 EK= 0.74087E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.740674249509E+03 0.27923E+02 -0.77011E+03 2736 0.180E+02
DAV: 2 -0.772062164870E+03 -0.31388E+02 -0.31361E+02 2880 0.319E+01
DAV: 3 -0.772436533190E+03 -0.37437E+00 -0.37426E+00 3168 0.365E+00
DAV: 4 -0.772446188932E+03 -0.96557E-02 -0.96549E-02 3132 0.524E-01 0.160E+01
DAV: 5 -0.770433760847E+03 0.20124E+01 -0.42438E+01 3096 0.726E+00 0.163E+01
DAV: 6 -0.768368281511E+03 0.20655E+01 -0.44742E+01 3276 0.404E+00 0.139E+01
DAV: 7 -0.768295759792E+03 0.72522E-01 -0.37175E+01 3456 0.369E+00 0.842E+00
DAV: 8 -0.767553836662E+03 0.74192E+00 -0.21940E+00 3096 0.344E+00 0.542E+00
DAV: 9 -0.767045442932E+03 0.50839E+00 -0.59816E-01 2988 0.184E+00 0.416E+00
DAV: 10 -0.766792602785E+03 0.25284E+00 -0.52284E-01 3024 0.112E+00 0.399E+00
DAV: 11 -0.766667286008E+03 0.12532E+00 -0.38734E-01 3204 0.704E-01 0.288E+00
DAV: 12 -0.766666513258E+03 0.77275E-03 -0.14332E-01 3132 0.353E-01 0.316E+00
DAV: 13 -0.766742088680E+03 -0.75575E-01 -0.77172E-01 3708 0.462E-01 0.616E+00
DAV: 14 -0.766650630929E+03 0.91458E-01 -0.19853E+00 3708 0.686E-01 0.181E+00
DAV: 15 -0.766653640932E+03 -0.30100E-02 -0.25129E-02 3060 0.362E-01 0.166E+00
DAV: 16 -0.766658025713E+03 -0.43848E-02 -0.12046E-01 3168 0.206E-01 0.215E+00
DAV: 17 -0.766641013548E+03 0.17012E-01 -0.16381E-02 2988 0.131E-01 0.105E+00
DAV: 18 -0.766644392999E+03 -0.33795E-02 -0.13414E-03 2988 0.397E-02 0.131E+00
DAV: 19 -0.766637727828E+03 0.66652E-02 -0.10368E-02 3060 0.133E-01 0.563E-01
DAV: 20 -0.766639541377E+03 -0.18135E-02 -0.21340E-02 3168 0.961E-02 0.770E-01
DAV: 21 -0.766637874320E+03 0.16671E-02 -0.51630E-03 2880 0.640E-02 0.145E-01
DAV: 22 -0.766638175339E+03 -0.30102E-03 -0.72081E-04 2916 0.357E-02 0.187E-01
DAV: 23 -0.766638120191E+03 0.55148E-04 -0.38274E-04 2988 0.305E-02 0.913E-02
DAV: 24 -0.766638100410E+03 0.19781E-04 -0.16239E-04 2664 0.165E-02 0.209E-02
DAV: 25 -0.766638113539E+03 -0.13129E-04 -0.56578E-05 2160 0.699E-03 0.403E-02
DAV: 26 -0.766638111979E+03 0.15594E-05 -0.63096E-05 1872 0.563E-03
3023 T= 542. E= -.75900541E+03 F= -.76663811E+03 E0= -.76663081E+03 EK= 0.76327E+01 SP= 0.00E+00 SK= 0.00E+00
3024 T= 514. E= -.76127313E+03 F= -.76851373E+03 E0= -.76851373E+03 EK= 0.72406E+01 SP= 0.00E+00 SK= 0.00E+00
3025 T= 550. E= -.76107702E+03 F= -.76883162E+03 E0= -.76883162E+03 EK= 0.77546E+01 SP= 0.00E+00 SK= 0.00E+00
3026 T= 548. E= -.76086244E+03 F= -.76858589E+03 E0= -.76858589E+03 EK= 0.77234E+01 SP= 0.00E+00 SK= 0.00E+00
3027 T= 546. E= -.76120331E+03 F= -.76889634E+03 E0= -.76889634E+03 EK= 0.76930E+01 SP= 0.00E+00 SK= 0.00E+00
3028 T= 554. E= -.76102467E+03 F= -.76883136E+03 E0= -.76883136E+03 EK= 0.78067E+01 SP= 0.00E+00 SK= 0.00E+00
3029 T= 557. E= -.76138453E+03 F= -.76923192E+03 E0= -.76923192E+03 EK= 0.78474E+01 SP= 0.00E+00 SK= 0.00E+00
3030 T= 548. E= -.76149585E+03 F= -.76922091E+03 E0= -.76922091E+03 EK= 0.77251E+01 SP= 0.00E+00 SK= 0.00E+00
3031 T= 579. E= -.76132162E+03 F= -.76948160E+03 E0= -.76948160E+03 EK= 0.81600E+01 SP= 0.00E+00 SK= 0.00E+00
3032 T= 562. E= -.76154542E+03 F= -.76946871E+03 E0= -.76946871E+03 EK= 0.79233E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747102172459E+03 0.19536E+02 -0.64934E+03 2592 0.166E+02
DAV: 2 -0.771622711695E+03 -0.24521E+02 -0.24486E+02 2880 0.283E+01
DAV: 3 -0.771904014383E+03 -0.28130E+00 -0.28123E+00 3168 0.313E+00
DAV: 4 -0.771910791236E+03 -0.67769E-02 -0.67761E-02 3024 0.456E-01 0.154E+01
DAV: 5 -0.768996999463E+03 0.29138E+01 -0.30610E+01 3600 0.799E+00 0.980E+00
DAV: 6 -0.767251528813E+03 0.17455E+01 -0.60107E+00 3600 0.542E+00 0.831E+00
DAV: 7 -0.768032972815E+03 -0.78144E+00 -0.24878E+01 3060 0.312E+00 0.740E+00
DAV: 8 -0.768508730767E+03 -0.47576E+00 -0.12948E+01 3456 0.258E+00 0.135E+01
DAV: 9 -0.767421825353E+03 0.10869E+01 -0.26626E+01 3708 0.368E+00 0.462E+00
DAV: 10 -0.767277430840E+03 0.14439E+00 -0.59153E-01 2880 0.132E+00 0.377E+00
DAV: 11 -0.767097259517E+03 0.18017E+00 -0.23296E-01 2988 0.755E-01 0.253E+00
DAV: 12 -0.767052971425E+03 0.44288E-01 -0.24612E-01 3384 0.606E-01 0.330E+00
DAV: 13 -0.766933133182E+03 0.11984E+00 -0.16089E-01 3276 0.607E-01 0.142E+00
DAV: 14 -0.766941361923E+03 -0.82287E-02 -0.20245E-01 3204 0.307E-01 0.148E+00
DAV: 15 -0.766944421748E+03 -0.30598E-02 -0.78646E-02 3276 0.219E-01 0.194E+00
DAV: 16 -0.766939164396E+03 0.52574E-02 -0.13772E-01 3636 0.229E-01 0.161E+00
DAV: 17 -0.766936792447E+03 0.23719E-02 -0.30133E-02 3132 0.134E-01 0.103E+00
DAV: 18 -0.766933474919E+03 0.33175E-02 -0.10396E-02 3780 0.124E-01 0.334E-01
DAV: 19 -0.766934509941E+03 -0.10350E-02 -0.36012E-03 3132 0.937E-02 0.215E-01
DAV: 20 -0.766934566988E+03 -0.57047E-04 -0.33114E-04 3024 0.384E-02 0.133E-01
DAV: 21 -0.766934536207E+03 0.30780E-04 -0.85644E-05 2448 0.176E-02 0.967E-02
DAV: 22 -0.766934524361E+03 0.11846E-04 -0.89614E-05 2160 0.148E-02 0.501E-02
DAV: 23 -0.766934524604E+03 -0.24214E-06 -0.15237E-05 1944 0.928E-03
3033 T= 564. E= -.75899143E+03 F= -.76693452E+03 E0= -.76692105E+03 EK= 0.79431E+01 SP= 0.00E+00 SK= 0.00E+00
3034 T= 559. E= -.76163996E+03 F= -.76951715E+03 E0= -.76951715E+03 EK= 0.78772E+01 SP= 0.00E+00 SK= 0.00E+00
3035 T= 571. E= -.76163193E+03 F= -.76967260E+03 E0= -.76967260E+03 EK= 0.80407E+01 SP= 0.00E+00 SK= 0.00E+00
3036 T= 539. E= -.76167304E+03 F= -.76927041E+03 E0= -.76927041E+03 EK= 0.75974E+01 SP= 0.00E+00 SK= 0.00E+00
3037 T= 546. E= -.76176039E+03 F= -.76945089E+03 E0= -.76945089E+03 EK= 0.76905E+01 SP= 0.00E+00 SK= 0.00E+00
3038 T= 564. E= -.76140589E+03 F= -.76935545E+03 E0= -.76935545E+03 EK= 0.79496E+01 SP= 0.00E+00 SK= 0.00E+00
3039 T= 581. E= -.76131779E+03 F= -.76950586E+03 E0= -.76950586E+03 EK= 0.81881E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753821130410E+03 0.13113E+02 -0.49397E+03 2592 0.146E+02
DAV: 2 -0.770765255421E+03 -0.16944E+02 -0.16937E+02 3168 0.238E+01
DAV: 3 -0.770943859428E+03 -0.17860E+00 -0.17859E+00 3204 0.253E+00
DAV: 4 -0.770948247877E+03 -0.43884E-02 -0.43881E-02 3168 0.363E-01 0.166E+01
DAV: 5 -0.772454595727E+03 -0.15063E+01 -0.10398E+02 3204 0.838E+00 0.137E+01
DAV: 6 -0.767961030102E+03 0.44936E+01 -0.66824E+00 3384 0.629E+00 0.852E+00
DAV: 7 -0.769664206728E+03 -0.17032E+01 -0.43669E+01 3240 0.666E+00 0.135E+01
DAV: 8 -0.768223612344E+03 0.14406E+01 -0.30123E+01 2880 0.321E+00 0.130E+01
DAV: 9 -0.767901847831E+03 0.32176E+00 -0.33796E-01 2952 0.110E+00 0.130E+01
DAV: 10 -0.768131864182E+03 -0.23002E+00 -0.18256E-02 3168 0.362E-01 0.128E+01
DAV: 11 -0.767985219380E+03 0.14664E+00 -0.36443E-03 3060 0.172E-01 0.128E+01
DAV: 12 -0.767407063846E+03 0.57816E+00 -0.45436E-02 3996 0.799E-01 0.123E+01
DAV: 13 -0.767306079054E+03 0.10098E+00 -0.20556E+01 3780 0.287E+00 0.483E+00
DAV: 14 -0.767421774259E+03 -0.11570E+00 -0.39784E-01 3060 0.133E+00 0.458E+00
DAV: 15 -0.767145354861E+03 0.27642E+00 -0.29505E-01 3492 0.142E+00 0.438E+00
DAV: 16 -0.766723336624E+03 0.42202E+00 -0.67548E-01 3348 0.180E+00 0.252E+00
DAV: 17 -0.766710668698E+03 0.12668E-01 -0.10601E-01 2916 0.596E-01 0.249E+00
DAV: 18 -0.766702010509E+03 0.86582E-02 -0.20431E-02 3132 0.136E-01 0.266E+00
DAV: 19 -0.766741480438E+03 -0.39470E-01 -0.32929E-01 3960 0.619E-01 0.321E+00
DAV: 20 -0.766680299146E+03 0.61181E-01 -0.57852E-02 3024 0.432E-01 0.212E+00
DAV: 21 -0.766688301635E+03 -0.80025E-02 -0.21302E-01 3852 0.754E-01 0.183E+00
DAV: 22 -0.766719142279E+03 -0.30841E-01 -0.35225E-02 3168 0.489E-01 0.337E+00
DAV: 23 -0.766688192377E+03 0.30950E-01 -0.77904E-02 3204 0.342E-01 0.206E+00
DAV: 24 -0.766734801680E+03 -0.46609E-01 -0.57890E-02 3636 0.303E-01 0.427E+00
DAV: 25 -0.766704120488E+03 0.30681E-01 -0.21494E-02 3528 0.494E-01 0.268E+00
DAV: 26 -0.766708093386E+03 -0.39729E-02 -0.42525E-02 3492 0.450E-01 0.144E+00
DAV: 27 -0.766712923617E+03 -0.48302E-02 -0.15320E-01 3096 0.339E-01 0.207E+00
DAV: 28 -0.766695026069E+03 0.17898E-01 -0.82450E-02 3744 0.444E-01 0.157E+00
DAV: 29 -0.766694325793E+03 0.70028E-03 -0.12383E-02 3024 0.174E-01 0.175E+00
DAV: 30 -0.766682206567E+03 0.12119E-01 -0.29999E-02 4212 0.168E-01 0.678E-01
DAV: 31 -0.766679086533E+03 0.31200E-02 -0.28013E-02 4032 0.382E-01 0.145E+00
DAV: 32 -0.766669390528E+03 0.96960E-02 -0.20310E-02 3168 0.237E-01 0.919E-01
DAV: 33 -0.766667625816E+03 0.17647E-02 -0.35224E-03 3420 0.168E-01 0.823E-01
DAV: 34 -0.766665329171E+03 0.22966E-02 -0.25222E-03 3600 0.149E-01 0.695E-01
DAV: 35 -0.766663053583E+03 0.22756E-02 -0.19874E-02 4140 0.293E-01 0.750E-01
DAV: 36 -0.766660584161E+03 0.24694E-02 -0.44315E-03 3060 0.122E-01 0.484E-01
DAV: 37 -0.766660868034E+03 -0.28387E-03 -0.74909E-04 3204 0.515E-02 0.342E-01
DAV: 38 -0.766660405682E+03 0.46235E-03 -0.18873E-03 3204 0.460E-02 0.213E-01
DAV: 39 -0.766659627687E+03 0.77799E-03 -0.22137E-03 3708 0.952E-02 0.117E-01
DAV: 40 -0.766659489697E+03 0.13799E-03 -0.12446E-03 3492 0.658E-02 0.189E-01
DAV: 41 -0.766659507199E+03 -0.17503E-04 -0.32628E-03 3060 0.448E-02 0.231E-01
DAV: 42 -0.766659454438E+03 0.52762E-04 -0.29882E-04 2880 0.261E-02 0.175E-01
DAV: 43 -0.766659374728E+03 0.79710E-04 -0.28946E-04 2448 0.177E-02 0.364E-02
DAV: 44 -0.766659405921E+03 -0.31194E-04 -0.23049E-04 2592 0.224E-02 0.468E-02
DAV: 45 -0.766659398491E+03 0.74300E-05 -0.26855E-05 2016 0.812E-03
3040 T= 586. E= -.75840486E+03 F= -.76665940E+03 E0= -.76664839E+03 EK= 0.82545E+01 SP= 0.00E+00 SK= 0.00E+00
3041 T= 608. E= -.76024382E+03 F= -.76880888E+03 E0= -.76880888E+03 EK= 0.85651E+01 SP= 0.00E+00 SK= 0.00E+00
3042 T= 610. E= -.76042385E+03 F= -.76901510E+03 E0= -.76901510E+03 EK= 0.85912E+01 SP= 0.00E+00 SK= 0.00E+00
3043 T= 611. E= -.76080017E+03 F= -.76940691E+03 E0= -.76940691E+03 EK= 0.86067E+01 SP= 0.00E+00 SK= 0.00E+00
3044 T= 586. E= -.76104587E+03 F= -.76930037E+03 E0= -.76930037E+03 EK= 0.82545E+01 SP= 0.00E+00 SK= 0.00E+00
3045 T= 593. E= -.76139766E+03 F= -.76974830E+03 E0= -.76974830E+03 EK= 0.83506E+01 SP= 0.00E+00 SK= 0.00E+00
3046 T= 585. E= -.76124055E+03 F= -.76948113E+03 E0= -.76948113E+03 EK= 0.82406E+01 SP= 0.00E+00 SK= 0.00E+00
3047 T= 617. E= -.76072906E+03 F= -.76942905E+03 E0= -.76942905E+03 EK= 0.87000E+01 SP= 0.00E+00 SK= 0.00E+00
3048 T= 638. E= -.75989040E+03 F= -.76888004E+03 E0= -.76888004E+03 EK= 0.89896E+01 SP= 0.00E+00 SK= 0.00E+00
3049 T= 651. E= -.76028375E+03 F= -.76945553E+03 E0= -.76945553E+03 EK= 0.91718E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.738730113992E+03 0.27929E+02 -0.80912E+03 2592 0.186E+02
DAV: 2 -0.771933459071E+03 -0.33203E+02 -0.33166E+02 2916 0.330E+01
DAV: 3 -0.772317668024E+03 -0.38421E+00 -0.38408E+00 3168 0.376E+00
DAV: 4 -0.772327157179E+03 -0.94892E-02 -0.94875E-02 3060 0.533E-01 0.165E+01
DAV: 5 -0.768892404796E+03 0.34348E+01 -0.27391E+01 2952 0.766E+00 0.144E+01
DAV: 6 -0.769208409423E+03 -0.31600E+00 -0.56553E+01 3312 0.463E+00 0.101E+01
DAV: 7 -0.767644435942E+03 0.15640E+01 -0.25461E+00 2952 0.379E+00 0.640E+00
DAV: 8 -0.767175636469E+03 0.46880E+00 -0.22276E+00 3096 0.290E+00 0.599E+00
DAV: 9 -0.767216761497E+03 -0.41125E-01 -0.28893E+00 2952 0.138E+00 0.471E+00
DAV: 10 -0.766800415269E+03 0.41635E+00 -0.21515E-01 3420 0.115E+00 0.309E+00
DAV: 11 -0.766799188192E+03 0.12271E-02 -0.25077E+00 3420 0.130E+00 0.864E+00
DAV: 12 -0.766661689127E+03 0.13750E+00 -0.36900E+00 3024 0.754E-01 0.368E+00
DAV: 13 -0.766612814136E+03 0.48875E-01 -0.63410E-01 3096 0.563E-01 0.193E+00
DAV: 14 -0.766608838335E+03 0.39758E-02 -0.62761E-02 2952 0.207E-01 0.232E-01
DAV: 15 -0.766613338054E+03 -0.44997E-02 -0.74880E-03 3024 0.147E-01 0.850E-01
DAV: 16 -0.766610211509E+03 0.31265E-02 -0.13810E-02 3528 0.143E-01 0.360E-01
DAV: 17 -0.766610865002E+03 -0.65349E-03 -0.10415E-02 3096 0.718E-02 0.515E-01
DAV: 18 -0.766610014179E+03 0.85082E-03 -0.61534E-03 3240 0.591E-02 0.190E-01
DAV: 19 -0.766610004946E+03 0.92333E-05 -0.17790E-04 3132 0.325E-02 0.989E-02
DAV: 20 -0.766610009103E+03 -0.41571E-05 -0.54446E-04 2880 0.222E-02 0.111E-01
DAV: 21 -0.766609977689E+03 0.31414E-04 -0.15673E-04 2304 0.122E-02 0.401E-02
DAV: 22 -0.766609978046E+03 -0.35754E-06 -0.21622E-05 1872 0.712E-03
3050 T= 560. E= -.75872117E+03 F= -.76660998E+03 E0= -.76658471E+03 EK= 0.78888E+01 SP= 0.00E+00 SK= 0.00E+00
3051 T= 547. E= -.76065729E+03 F= -.76836535E+03 E0= -.76836535E+03 EK= 0.77081E+01 SP= 0.00E+00 SK= 0.00E+00
3052 T= 518. E= -.76003613E+03 F= -.76733729E+03 E0= -.76733729E+03 EK= 0.73012E+01 SP= 0.00E+00 SK= 0.00E+00
3053 T= 580. E= -.76078016E+03 F= -.76895570E+03 E0= -.76895570E+03 EK= 0.81755E+01 SP= 0.00E+00 SK= 0.00E+00
3054 T= 496. E= -.76119901E+03 F= -.76818388E+03 E0= -.76818388E+03 EK= 0.69849E+01 SP= 0.00E+00 SK= 0.00E+00
3055 T= 472. E= -.76188331E+03 F= -.76853187E+03 E0= -.76853187E+03 EK= 0.66486E+01 SP= 0.00E+00 SK= 0.00E+00
3056 T= 505. E= -.76237312E+03 F= -.76949424E+03 E0= -.76949424E+03 EK= 0.71211E+01 SP= 0.00E+00 SK= 0.00E+00
3057 T= 524. E= -.76163844E+03 F= -.76901595E+03 E0= -.76901595E+03 EK= 0.73775E+01 SP= 0.00E+00 SK= 0.00E+00
3058 T= 544. E= -.76125924E+03 F= -.76892623E+03 E0= -.76892623E+03 EK= 0.76670E+01 SP= 0.00E+00 SK= 0.00E+00
3059 T= 463. E= -.76158400E+03 F= -.76810081E+03 E0= -.76810081E+03 EK= 0.65168E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745766023721E+03 0.20844E+02 -0.63403E+03 2592 0.165E+02
DAV: 2 -0.770788024951E+03 -0.25022E+02 -0.25002E+02 3096 0.285E+01
DAV: 3 -0.771042398495E+03 -0.25437E+00 -0.25434E+00 3132 0.305E+00
DAV: 4 -0.771048550675E+03 -0.61522E-02 -0.61517E-02 3096 0.432E-01 0.152E+01
DAV: 5 -0.767529691011E+03 0.35189E+01 -0.10916E+01 3024 0.640E+00 0.914E+00
DAV: 6 -0.769103000605E+03 -0.15733E+01 -0.30809E+01 3348 0.566E+00 0.129E+01
DAV: 7 -0.766572813921E+03 0.25302E+01 -0.14019E+01 3024 0.312E+00 0.666E+00
DAV: 8 -0.766370513367E+03 0.20230E+00 -0.19575E+00 3168 0.140E+00 0.409E+00
DAV: 9 -0.766309376405E+03 0.61137E-01 -0.11261E+00 3492 0.133E+00 0.370E+00
DAV: 10 -0.766375942763E+03 -0.66566E-01 -0.20546E+00 3564 0.926E-01 0.336E+00
DAV: 11 -0.766288662003E+03 0.87281E-01 -0.81302E-01 3636 0.757E-01 0.222E+00
DAV: 12 -0.766330892011E+03 -0.42230E-01 -0.10779E+00 3384 0.539E-01 0.308E+00
DAV: 13 -0.766271045603E+03 0.59846E-01 -0.22154E-01 3204 0.381E-01 0.738E-01
DAV: 14 -0.766279188032E+03 -0.81424E-02 -0.70999E-02 2952 0.208E-01 0.164E+00
DAV: 15 -0.766271891870E+03 0.72962E-02 -0.56278E-02 3168 0.155E-01 0.483E-01
DAV: 16 -0.766271930820E+03 -0.38950E-04 -0.34156E-03 3168 0.827E-02 0.236E-01
DAV: 17 -0.766271966218E+03 -0.35398E-04 -0.43941E-03 3312 0.530E-02 0.275E-01
DAV: 18 -0.766272102016E+03 -0.13580E-03 -0.65289E-03 3240 0.574E-02 0.328E-01
DAV: 19 -0.766271719620E+03 0.38240E-03 -0.29859E-03 2988 0.354E-02 0.828E-02
DAV: 20 -0.766271743682E+03 -0.24062E-04 -0.13536E-04 3060 0.157E-02 0.199E-02
DAV: 21 -0.766271742102E+03 0.15803E-05 -0.79530E-06 1764 0.611E-03
3060 T= 469. E= -.75967082E+03 F= -.76627174E+03 E0= -.76627335E+03 EK= 0.66009E+01 SP= 0.00E+00 SK= 0.00E+00
3061 T= 571. E= -.76136811E+03 F= -.76941633E+03 E0= -.76941633E+03 EK= 0.80482E+01 SP= 0.00E+00 SK= 0.00E+00
3062 T= 536. E= -.75822623E+03 F= -.76578441E+03 E0= -.76578441E+03 EK= 0.75582E+01 SP= 0.00E+00 SK= 0.00E+00
3063 T= 818. E= -.75688576E+03 F= -.76840982E+03 E0= -.76840982E+03 EK= 0.11524E+02 SP= 0.00E+00 SK= 0.00E+00
3064 T= 633. E= -.75737215E+03 F= -.76628551E+03 E0= -.76628551E+03 EK= 0.89134E+01 SP= 0.00E+00 SK= 0.00E+00
3065 T= 596. E= -.75788716E+03 F= -.76628182E+03 E0= -.76628182E+03 EK= 0.83947E+01 SP= 0.00E+00 SK= 0.00E+00
3066 T= 632. E= -.75855217E+03 F= -.76745768E+03 E0= -.76745768E+03 EK= 0.89055E+01 SP= 0.00E+00 SK= 0.00E+00
3067 T= 603. E= -.75640297E+03 F= -.76490295E+03 E0= -.76490295E+03 EK= 0.85000E+01 SP= 0.00E+00 SK= 0.00E+00
3068 T= 779. E= -.75543015E+03 F= -.76640666E+03 E0= -.76640666E+03 EK= 0.10977E+02 SP= 0.00E+00 SK= 0.00E+00
3069 T= 625. E= -.75550545E+03 F= -.76430440E+03 E0= -.76430440E+03 EK= 0.87989E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729257914402E+03 0.37014E+02 -0.81859E+03 2628 0.187E+02
DAV: 2 -0.766017417706E+03 -0.36760E+02 -0.36712E+02 3024 0.345E+01
DAV: 3 -0.766427084619E+03 -0.40967E+00 -0.40958E+00 3132 0.384E+00
DAV: 4 -0.766436951143E+03 -0.98665E-02 -0.98652E-02 3168 0.550E-01 0.155E+01
DAV: 5 -0.762148881457E+03 0.42881E+01 -0.12106E+01 3132 0.737E+00 0.102E+01
DAV: 6 -0.762596757632E+03 -0.44788E+00 -0.29382E+01 3384 0.540E+00 0.132E+01
DAV: 7 -0.762462349138E+03 0.13441E+00 -0.37989E+01 3168 0.349E+00 0.787E+00
DAV: 8 -0.761414672772E+03 0.10477E+01 -0.13898E+00 3600 0.296E+00 0.512E+00
DAV: 9 -0.761045131015E+03 0.36954E+00 -0.13582E+00 2952 0.234E+00 0.557E+00
DAV: 10 -0.760880935186E+03 0.16420E+00 -0.16874E+00 3240 0.112E+00 0.240E+00
DAV: 11 -0.760904045136E+03 -0.23110E-01 -0.70621E-01 3348 0.677E-01 0.362E+00
DAV: 12 -0.760919772430E+03 -0.15727E-01 -0.15843E+00 3276 0.650E-01 0.339E+00
DAV: 13 -0.760924885965E+03 -0.51135E-02 -0.38121E-01 3420 0.523E-01 0.315E+00
DAV: 14 -0.760865787593E+03 0.59098E-01 -0.24701E-01 3384 0.584E-01 0.145E+00
DAV: 15 -0.760865693001E+03 0.94592E-04 -0.92646E-02 3024 0.238E-01 0.104E+00
DAV: 16 -0.760861292787E+03 0.44002E-02 -0.38566E-02 3096 0.164E-01 0.386E-01
DAV: 17 -0.760862283224E+03 -0.99044E-03 -0.42698E-03 3168 0.106E-01 0.662E-01
DAV: 18 -0.760862008046E+03 0.27518E-03 -0.30977E-02 3348 0.891E-02 0.600E-01
DAV: 19 -0.760860900448E+03 0.11076E-02 -0.12085E-02 3312 0.786E-02 0.150E-01
DAV: 20 -0.760860977224E+03 -0.76775E-04 -0.55977E-04 3168 0.388E-02 0.344E-02
DAV: 21 -0.760860982725E+03 -0.55017E-05 -0.72697E-05 3168 0.165E-02
3070 T= 617. E= -.75216523E+03 F= -.76086098E+03 E0= -.76085063E+03 EK= 0.86958E+01 SP= 0.00E+00 SK= 0.00E+00
3071 T= 618. E= -.75545918E+03 F= -.76416727E+03 E0= -.76416727E+03 EK= 0.87081E+01 SP= 0.00E+00 SK= 0.00E+00
3072 T= 675. E= -.75546461E+03 F= -.76497300E+03 E0= -.76497300E+03 EK= 0.95084E+01 SP= 0.00E+00 SK= 0.00E+00
3073 T= 785. E= -.75569731E+03 F= -.76676431E+03 E0= -.76676431E+03 EK= 0.11067E+02 SP= 0.00E+00 SK= 0.00E+00
3074 T= 563. E= -.75418544E+03 F= -.76211385E+03 E0= -.76211385E+03 EK= 0.79284E+01 SP= 0.00E+00 SK= 0.00E+00
3075 T= 782. E= -.75477182E+03 F= -.76578689E+03 E0= -.76578689E+03 EK= 0.11015E+02 SP= 0.00E+00 SK= 0.00E+00
3076 T= 667. E= -.75483480E+03 F= -.76423108E+03 E0= -.76423108E+03 EK= 0.93963E+01 SP= 0.00E+00 SK= 0.00E+00
3077 T= 592. E= -.75365046E+03 F= -.76199164E+03 E0= -.76199164E+03 EK= 0.83412E+01 SP= 0.00E+00 SK= 0.00E+00
3078 T= 678. E= -.75270121E+03 F= -.76224951E+03 E0= -.76224951E+03 EK= 0.95483E+01 SP= 0.00E+00 SK= 0.00E+00
3079 T= 570. E= -.75262806E+03 F= -.76066311E+03 E0= -.76066311E+03 EK= 0.80351E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728493657920E+03 0.32367E+02 -0.76910E+03 2592 0.181E+02
DAV: 2 -0.761943007962E+03 -0.33449E+02 -0.33407E+02 3060 0.327E+01
DAV: 3 -0.762304540164E+03 -0.36153E+00 -0.36143E+00 2880 0.366E+00
DAV: 4 -0.762314325563E+03 -0.97854E-02 -0.97838E-02 3204 0.538E-01 0.153E+01
DAV: 5 -0.760471112480E+03 0.18432E+01 -0.40286E+01 2880 0.724E+00 0.202E+01
DAV: 6 -0.758559082822E+03 0.19120E+01 -0.75013E+01 3312 0.411E+00 0.135E+01
DAV: 7 -0.758802047889E+03 -0.24297E+00 -0.39814E+01 3312 0.410E+00 0.936E+00
DAV: 8 -0.757966696192E+03 0.83535E+00 -0.25669E+00 3636 0.366E+00 0.606E+00
DAV: 9 -0.757525582016E+03 0.44111E+00 -0.11492E+00 2880 0.203E+00 0.492E+00
DAV: 10 -0.757275907650E+03 0.24967E+00 -0.74331E-01 3132 0.131E+00 0.407E+00
DAV: 11 -0.757154329380E+03 0.12158E+00 -0.34687E-01 2916 0.768E-01 0.303E+00
DAV: 12 -0.757013297031E+03 0.14103E+00 -0.17275E-01 3456 0.846E-01 0.372E+00
DAV: 13 -0.756929209528E+03 0.84088E-01 -0.11744E+00 3492 0.973E-01 0.243E+00
DAV: 14 -0.756895463354E+03 0.33746E-01 -0.84418E-02 3060 0.454E-01 0.278E+00
DAV: 15 -0.756896695046E+03 -0.12317E-02 -0.19995E-02 2988 0.197E-01 0.370E+00
DAV: 16 -0.756891499355E+03 0.51957E-02 -0.56754E-02 3744 0.342E-01 0.488E+00
DAV: 17 -0.756843099026E+03 0.48400E-01 -0.93357E-02 3348 0.518E-01 0.308E+00
DAV: 18 -0.756832036642E+03 0.11062E-01 -0.93320E-02 2916 0.342E-01 0.485E-01
DAV: 19 -0.756845203304E+03 -0.13167E-01 -0.12845E-02 3168 0.193E-01 0.925E-01
DAV: 20 -0.756847499529E+03 -0.22962E-02 -0.25301E-02 3060 0.131E-01 0.150E+00
DAV: 21 -0.756843683254E+03 0.38163E-02 -0.36058E-03 2988 0.958E-02 0.117E+00
DAV: 22 -0.756840840692E+03 0.28426E-02 -0.78172E-03 2916 0.129E-01 0.672E-01
DAV: 23 -0.756840252295E+03 0.58840E-03 -0.35026E-03 3240 0.764E-02 0.215E-01
DAV: 24 -0.756840839893E+03 -0.58760E-03 -0.78206E-04 3024 0.449E-02 0.100E-01
DAV: 25 -0.756840976817E+03 -0.13692E-03 -0.16072E-04 3132 0.259E-02 0.110E-01
DAV: 26 -0.756840960596E+03 0.16221E-04 -0.14893E-04 2556 0.143E-02 0.143E-02
DAV: 27 -0.756840972804E+03 -0.12208E-04 -0.51825E-05 2016 0.103E-02 0.418E-02
DAV: 28 -0.756840965440E+03 0.73645E-05 -0.17103E-05 1728 0.524E-03
3080 T= 543. E= -.74918826E+03 F= -.75684097E+03 E0= -.75683316E+03 EK= 0.76527E+01 SP= 0.00E+00 SK= 0.00E+00
3081 T= 587. E= -.75298977E+03 F= -.76125401E+03 E0= -.76125401E+03 EK= 0.82642E+01 SP= 0.00E+00 SK= 0.00E+00
3082 T= 651. E= -.75312281E+03 F= -.76229845E+03 E0= -.76229845E+03 EK= 0.91756E+01 SP= 0.00E+00 SK= 0.00E+00
3083 T= 766. E= -.75430868E+03 F= -.76510323E+03 E0= -.76510323E+03 EK= 0.10795E+02 SP= 0.00E+00 SK= 0.00E+00
3084 T= 693. E= -.75689788E+03 F= -.76666644E+03 E0= -.76666644E+03 EK= 0.97686E+01 SP= 0.00E+00 SK= 0.00E+00
3085 T= 550. E= -.75450207E+03 F= -.76224689E+03 E0= -.76224689E+03 EK= 0.77448E+01 SP= 0.00E+00 SK= 0.00E+00
3086 T= 818. E= -.75404686E+03 F= -.76556796E+03 E0= -.76556796E+03 EK= 0.11521E+02 SP= 0.00E+00 SK= 0.00E+00
3087 T= 672. E= -.75470315E+03 F= -.76417152E+03 E0= -.76417152E+03 EK= 0.94684E+01 SP= 0.00E+00 SK= 0.00E+00
3088 T= 660. E= -.75553540E+03 F= -.76483607E+03 E0= -.76483607E+03 EK= 0.93007E+01 SP= 0.00E+00 SK= 0.00E+00
3089 T= 649. E= -.75662125E+03 F= -.76576206E+03 E0= -.76576206E+03 EK= 0.91408E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.734686541077E+03 0.22154E+02 -0.68817E+03 2592 0.171E+02
DAV: 2 -0.765040572487E+03 -0.30354E+02 -0.30333E+02 2880 0.311E+01
DAV: 3 -0.765408202970E+03 -0.36763E+00 -0.36752E+00 3204 0.352E+00
DAV: 4 -0.765416376429E+03 -0.81735E-02 -0.81722E-02 3024 0.494E-01 0.176E+01
DAV: 5 -0.761743094432E+03 0.36733E+01 -0.48871E+01 2880 0.960E+00 0.158E+01
DAV: 6 -0.760664758648E+03 0.10783E+01 -0.68170E+01 2916 0.492E+00 0.148E+01
DAV: 7 -0.760125775665E+03 0.53898E+00 -0.40871E+01 3276 0.374E+00 0.907E+00
DAV: 8 -0.758819295713E+03 0.13065E+01 -0.22672E+00 3276 0.353E+00 0.560E+00
DAV: 9 -0.759015950738E+03 -0.19666E+00 -0.10173E+01 2880 0.228E+00 0.109E+01
DAV: 10 -0.758144056400E+03 0.87189E+00 -0.27596E+00 2880 0.128E+00 0.293E+00
DAV: 11 -0.758064266272E+03 0.79790E-01 -0.27005E-01 3096 0.900E-01 0.361E+00
DAV: 12 -0.758227719161E+03 -0.16345E+00 -0.23579E+00 3024 0.677E-01 0.365E+00
DAV: 13 -0.758070387793E+03 0.15733E+00 -0.18423E-01 2952 0.456E-01 0.277E+00
DAV: 14 -0.758095750469E+03 -0.25363E-01 -0.65783E-01 3204 0.558E-01 0.516E+00
DAV: 15 -0.758028258826E+03 0.67492E-01 -0.31381E-01 3132 0.289E-01 0.122E+00
DAV: 16 -0.758035408477E+03 -0.71497E-02 -0.11755E-01 2952 0.189E-01 0.938E-01
DAV: 17 -0.758036058889E+03 -0.65041E-03 -0.57612E-03 2988 0.103E-01 0.107E+00
DAV: 18 -0.758031904369E+03 0.41545E-02 -0.23941E-02 3348 0.104E-01 0.161E-01
DAV: 19 -0.758032899834E+03 -0.99547E-03 -0.10371E-03 3024 0.650E-02 0.340E-01
DAV: 20 -0.758032530148E+03 0.36969E-03 -0.57239E-04 3132 0.450E-02 0.108E-01
DAV: 21 -0.758032596273E+03 -0.66126E-04 -0.23006E-04 3204 0.297E-02 0.979E-02
DAV: 22 -0.758032594080E+03 0.21937E-05 -0.56380E-05 2880 0.212E-02
3090 T= 864. E= -.74586450E+03 F= -.75803259E+03 E0= -.75802713E+03 EK= 0.12168E+02 SP= 0.00E+00 SK= 0.00E+00
3091 T= 2350. E= -.73200322E+03 F= -.76511452E+03 E0= -.76511452E+03 EK= 0.33111E+02 SP= 0.00E+00 SK= 0.00E+00
3092 T= 1911. E= -.73922608E+03 F= -.76614564E+03 E0= -.76614564E+03 EK= 0.26920E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.759337938122E+03 -0.13053E+01 -0.17719E+03 2988 0.828E+01
DAV: 2 -0.767492958198E+03 -0.81550E+01 -0.81334E+01 2880 0.151E+01
DAV: 3 -0.767597227281E+03 -0.10427E+00 -0.10426E+00 3312 0.170E+00
DAV: 4 -0.767598699516E+03 -0.14722E-02 -0.14722E-02 3024 0.204E-01 0.129E+01
DAV: 5 -0.767128845934E+03 0.46985E+00 -0.38298E+01 2988 0.779E+00 0.103E+01
DAV: 6 -0.764409693306E+03 0.27192E+01 -0.50064E+00 3564 0.571E+00 0.650E+00
DAV: 7 -0.767757663252E+03 -0.33480E+01 -0.53034E+01 3276 0.508E+00 0.141E+01
DAV: 8 -0.764581319380E+03 0.31763E+01 -0.17977E+00 2880 0.266E+00 0.108E+01
DAV: 9 -0.764302361590E+03 0.27896E+00 -0.16457E+01 3348 0.238E+00 0.451E+00
DAV: 10 -0.764118401392E+03 0.18396E+00 -0.30561E-01 3096 0.126E+00 0.343E+00
DAV: 11 -0.763942615012E+03 0.17579E+00 -0.29886E-01 3492 0.795E-01 0.331E+00
DAV: 12 -0.763889670303E+03 0.52945E-01 -0.45718E-01 3528 0.744E-01 0.326E+00
DAV: 13 -0.764141615296E+03 -0.25194E+00 -0.48354E+00 3456 0.896E-01 0.106E+01
DAV: 14 -0.763795814278E+03 0.34580E+00 -0.25343E+00 3096 0.655E-01 0.158E+00
DAV: 15 -0.763806461622E+03 -0.10647E-01 -0.75567E-02 3276 0.431E-01 0.545E-01
DAV: 16 -0.763815708577E+03 -0.92470E-02 -0.72184E-02 3312 0.274E-01 0.125E+00
DAV: 17 -0.763818181009E+03 -0.24724E-02 -0.25158E-02 3384 0.228E-01 0.214E+00
DAV: 18 -0.763809614183E+03 0.85668E-02 -0.15215E-01 3456 0.231E-01 0.114E+00
DAV: 19 -0.763809023364E+03 0.59082E-03 -0.91548E-03 2952 0.115E-01 0.729E-01
DAV: 20 -0.763807859847E+03 0.11635E-02 -0.35766E-03 3060 0.532E-02 0.259E-01
DAV: 21 -0.763808006937E+03 -0.14709E-03 -0.32381E-03 3312 0.474E-02 0.124E-01
DAV: 22 -0.763808169681E+03 -0.16274E-03 -0.13796E-03 3132 0.425E-02 0.177E-01
DAV: 23 -0.763808098248E+03 0.71433E-04 -0.25460E-04 2916 0.181E-02 0.105E-01
DAV: 24 -0.763808071210E+03 0.27038E-04 -0.71724E-05 2016 0.132E-02 0.137E-02
DAV: 25 -0.763808080874E+03 -0.96644E-05 -0.35181E-05 1980 0.870E-03
3093 T= 1509. E= -.74255037E+03 F= -.76380808E+03 E0= -.76379998E+03 EK= 0.21258E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.760566046533E+03 0.32420E+01 -0.29695E+02 2880 0.348E+01 0.636E+00
DAV: 2 -0.763392703012E+03 -0.28267E+01 -0.35785E+01 3168 0.665E+00 0.130E+01
DAV: 3 -0.761676124731E+03 0.17166E+01 -0.10613E+01 3024 0.178E+00 0.493E+00
DAV: 4 -0.761399050791E+03 0.27707E+00 -0.48418E-01 3168 0.138E+00 0.242E+00
DAV: 5 -0.761586767978E+03 -0.18772E+00 -0.25752E+00 3276 0.155E+00 0.775E+00
DAV: 6 -0.761306566663E+03 0.28020E+00 -0.17569E+00 3240 0.800E-01 0.167E+00
DAV: 7 -0.761355816039E+03 -0.49249E-01 -0.51812E-01 3492 0.685E-01 0.230E+00
DAV: 8 -0.761333974365E+03 0.21842E-01 -0.26597E-01 3744 0.492E-01 0.135E+00
DAV: 9 -0.761339449939E+03 -0.54756E-02 -0.26432E-01 3132 0.272E-01 0.123E+00
DAV: 10 -0.761332574756E+03 0.68752E-02 -0.54894E-02 3348 0.259E-01 0.433E-01
DAV: 11 -0.761334263093E+03 -0.16883E-02 -0.20488E-02 3096 0.172E-01 0.676E-01
DAV: 12 -0.761335505351E+03 -0.12423E-02 -0.33055E-02 3312 0.135E-01 0.987E-01
DAV: 13 -0.761332593212E+03 0.29121E-02 -0.11088E-02 3096 0.907E-02 0.140E-01
DAV: 14 -0.761332926255E+03 -0.33304E-03 -0.49105E-04 3168 0.464E-02 0.715E-02
DAV: 15 -0.761332956140E+03 -0.29885E-04 -0.28295E-04 3168 0.354E-02 0.480E-02
DAV: 16 -0.761332952790E+03 0.33502E-05 -0.11122E-04 2952 0.230E-02 0.262E-02
DAV: 17 -0.761332949813E+03 0.29766E-05 -0.35351E-05 2160 0.161E-02
3094 T= 1512. E= -.74002662E+03 F= -.76133295E+03 E0= -.76133976E+03 EK= 0.21306E+02 SP= 0.00E+00 SK= 0.00E+00
3095 T= 1882. E= -.73759590E+03 F= -.76410537E+03 E0= -.76410537E+03 EK= 0.26509E+02 SP= 0.00E+00 SK= 0.00E+00
3096 T= 1696. E= -.74146188E+03 F= -.76535486E+03 E0= -.76535486E+03 EK= 0.23893E+02 SP= 0.00E+00 SK= 0.00E+00
3097 T= 1512. E= -.73911493E+03 F= -.76042143E+03 E0= -.76042143E+03 EK= 0.21306E+02 SP= 0.00E+00 SK= 0.00E+00
3098 T= 1699. E= -.73708949E+03 F= -.76102897E+03 E0= -.76102897E+03 EK= 0.23939E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746036657299E+03 0.15296E+02 -0.34698E+03 3060 0.120E+02
DAV: 2 -0.759854205133E+03 -0.13818E+02 -0.13797E+02 2880 0.207E+01
DAV: 3 -0.760022326465E+03 -0.16812E+00 -0.16810E+00 3204 0.233E+00
DAV: 4 -0.760026017351E+03 -0.36909E-02 -0.36907E-02 3024 0.324E-01 0.149E+01
DAV: 5 -0.755804987554E+03 0.42210E+01 -0.14699E+01 3564 0.884E+00 0.878E+00
DAV: 6 -0.756425698521E+03 -0.62071E+00 -0.18867E+01 3312 0.628E+00 0.144E+01
DAV: 7 -0.755067792133E+03 0.13579E+01 -0.28258E+01 2916 0.351E+00 0.589E+00
DAV: 8 -0.754538761216E+03 0.52903E+00 -0.11960E+00 3204 0.221E+00 0.457E+00
DAV: 9 -0.754703840053E+03 -0.16508E+00 -0.60199E+00 2952 0.157E+00 0.995E+00
DAV: 10 -0.754253508498E+03 0.45033E+00 -0.68730E+00 3096 0.120E+00 0.540E+00
DAV: 11 -0.754301276328E+03 -0.47768E-01 -0.24821E+00 3636 0.122E+00 0.370E+00
DAV: 12 -0.754209491818E+03 0.91785E-01 -0.49852E-01 3168 0.705E-01 0.258E+00
DAV: 13 -0.754165721928E+03 0.43770E-01 -0.36287E-01 3276 0.477E-01 0.174E+00
DAV: 14 -0.754162884305E+03 0.28376E-02 -0.15680E-02 3060 0.266E-01 0.157E+00
DAV: 15 -0.754156045951E+03 0.68384E-02 -0.23308E-02 2988 0.239E-01 0.947E-01
DAV: 16 -0.754160657296E+03 -0.46113E-02 -0.51516E-02 3240 0.197E-01 0.130E+00
DAV: 17 -0.754155791973E+03 0.48653E-02 -0.13563E-02 3132 0.106E-01 0.604E-01
DAV: 18 -0.754155861730E+03 -0.69756E-04 -0.34174E-03 3096 0.613E-02 0.324E-01
DAV: 19 -0.754156118417E+03 -0.25669E-03 -0.91318E-04 2916 0.486E-02 0.211E-01
DAV: 20 -0.754156129206E+03 -0.10789E-04 -0.15587E-03 3312 0.535E-02 0.197E-01
DAV: 21 -0.754156078497E+03 0.50709E-04 -0.24509E-04 3096 0.289E-02 0.128E-01
DAV: 22 -0.754156040039E+03 0.38458E-04 -0.17525E-04 2376 0.154E-02 0.918E-02
DAV: 23 -0.754156027104E+03 0.12935E-04 -0.12533E-04 2304 0.133E-02 0.517E-02
DAV: 24 -0.754156029666E+03 -0.25613E-05 -0.31967E-05 1872 0.763E-03
3099 T= 1461. E= -.73357810E+03 F= -.75415603E+03 E0= -.75416271E+03 EK= 0.20578E+02 SP= 0.00E+00 SK= 0.00E+00
3100 T= 2210. E= -.72671337E+03 F= -.75784845E+03 E0= -.75784845E+03 EK= 0.31135E+02 SP= 0.00E+00 SK= 0.00E+00
3101 T= 2654. E= -.72129874E+03 F= -.75868693E+03 E0= -.75868693E+03 EK= 0.37388E+02 SP= 0.00E+00 SK= 0.00E+00
3102 T= 2243. E= -.72687745E+03 F= -.75848238E+03 E0= -.75848238E+03 EK= 0.31605E+02 SP= 0.00E+00 SK= 0.00E+00
3103 T= 1935. E= -.73210724E+03 F= -.75937469E+03 E0= -.75937469E+03 EK= 0.27267E+02 SP= 0.00E+00 SK= 0.00E+00
3104 T= 1606. E= -.73387708E+03 F= -.75650284E+03 E0= -.75650284E+03 EK= 0.22626E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742861793230E+03 0.11294E+02 -0.42497E+03 3024 0.134E+02
DAV: 2 -0.761809015093E+03 -0.18947E+02 -0.18907E+02 3024 0.246E+01
DAV: 3 -0.762022641267E+03 -0.21363E+00 -0.21360E+00 3060 0.276E+00
DAV: 4 -0.762028336825E+03 -0.56956E-02 -0.56950E-02 3132 0.403E-01 0.163E+01
DAV: 5 -0.756327330291E+03 0.57010E+01 -0.18242E+01 3636 0.118E+01 0.187E+01
DAV: 6 -0.756778546565E+03 -0.45122E+00 -0.10308E+02 3168 0.576E+00 0.105E+01
DAV: 7 -0.755762365562E+03 0.10162E+01 -0.10406E+01 2880 0.447E+00 0.180E+01
DAV: 8 -0.755227332906E+03 0.53503E+00 -0.43123E+01 3348 0.253E+00 0.702E+00
DAV: 9 -0.754431189339E+03 0.79614E+00 -0.87692E-01 3456 0.363E+00 0.526E+00
DAV: 10 -0.754234456061E+03 0.19673E+00 -0.23365E+00 2880 0.149E+00 0.480E+00
DAV: 11 -0.753876699055E+03 0.35776E+00 -0.28552E-01 3672 0.125E+00 0.447E+00
DAV: 12 -0.753744430826E+03 0.13227E+00 -0.30190E-01 3060 0.712E-01 0.408E+00
DAV: 13 -0.753771336222E+03 -0.26905E-01 -0.30163E+00 3276 0.104E+00 0.898E+00
DAV: 14 -0.753564816635E+03 0.20652E+00 -0.55319E-01 2880 0.525E-01 0.458E+00
DAV: 15 -0.753552734072E+03 0.12083E-01 -0.60911E-02 2988 0.233E-01 0.353E+00
DAV: 16 -0.753565574987E+03 -0.12841E-01 -0.21926E-01 3276 0.406E-01 0.617E+00
DAV: 17 -0.753449543114E+03 0.11603E+00 -0.21528E+00 3312 0.812E-01 0.311E+00
DAV: 18 -0.753393457890E+03 0.56085E-01 -0.16614E-01 3096 0.517E-01 0.127E+00
DAV: 19 -0.753387109253E+03 0.63486E-02 -0.14284E-01 3024 0.341E-01 0.144E+00
DAV: 20 -0.753382391333E+03 0.47179E-02 -0.67077E-03 2880 0.150E-01 0.104E+00
DAV: 21 -0.753386714453E+03 -0.43231E-02 -0.15020E-02 3096 0.104E-01 0.180E+00
DAV: 22 -0.753387623193E+03 -0.90874E-03 -0.22597E-01 3384 0.250E-01 0.165E+00
DAV: 23 -0.753371855046E+03 0.15768E-01 -0.80789E-02 3060 0.263E-01 0.282E-01
DAV: 24 -0.753376728297E+03 -0.48733E-02 -0.52924E-03 3060 0.111E-01 0.516E-01
DAV: 25 -0.753375862110E+03 0.86619E-03 -0.54967E-03 3168 0.547E-02 0.262E-01
DAV: 26 -0.753375973617E+03 -0.11151E-03 -0.26558E-03 3384 0.564E-02 0.191E-01
DAV: 27 -0.753376072093E+03 -0.98476E-04 -0.25568E-03 3168 0.337E-02 0.232E-01
DAV: 28 -0.753375906293E+03 0.16580E-03 -0.87127E-04 2988 0.269E-02 0.666E-02
DAV: 29 -0.753375947921E+03 -0.41629E-04 -0.38532E-05 2412 0.123E-02 0.597E-02
DAV: 30 -0.753375938493E+03 0.94287E-05 -0.13087E-04 1980 0.780E-03 0.257E-02
DAV: 31 -0.753375941654E+03 -0.31612E-05 -0.25272E-05 1728 0.553E-03
3105 T= 1525. E= -.73188381E+03 F= -.75337594E+03 E0= -.75336463E+03 EK= 0.21492E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754336726272E+03 -0.96079E+00 -0.29885E+02 2736 0.327E+01 0.685E+00
DAV: 2 -0.756666561156E+03 -0.23298E+01 -0.34043E+01 3168 0.685E+00 0.197E+01
DAV: 3 -0.754991906014E+03 0.16747E+01 -0.42518E+01 3024 0.257E+00 0.126E+01
DAV: 4 -0.754647812359E+03 0.34409E+00 -0.15433E+01 2988 0.145E+00 0.537E+00
DAV: 5 -0.754507478689E+03 0.14033E+00 -0.23245E+00 2880 0.152E+00 0.680E+00
DAV: 6 -0.754356455176E+03 0.15102E+00 -0.35365E+00 3276 0.983E-01 0.398E+00
DAV: 7 -0.754222858161E+03 0.13360E+00 -0.26564E-01 3060 0.942E-01 0.239E+00
DAV: 8 -0.754186659920E+03 0.36198E-01 -0.10442E-01 3060 0.621E-01 0.295E+00
DAV: 9 -0.754146981063E+03 0.39679E-01 -0.25115E-01 3168 0.533E-01 0.180E+00
DAV: 10 -0.754141757877E+03 0.52232E-02 -0.19538E-02 3132 0.312E-01 0.119E+00
DAV: 11 -0.754145517476E+03 -0.37596E-02 -0.18037E-02 3168 0.241E-01 0.134E+00
DAV: 12 -0.754136991590E+03 0.85259E-02 -0.17603E-02 3168 0.219E-01 0.777E-01
DAV: 13 -0.754138178674E+03 -0.11871E-02 -0.10641E-02 3204 0.194E-01 0.253E-01
DAV: 14 -0.754139638826E+03 -0.14602E-02 -0.26719E-03 2988 0.127E-01 0.235E-01
DAV: 15 -0.754139400355E+03 0.23847E-03 -0.94061E-04 3168 0.561E-02 0.143E-01
DAV: 16 -0.754139346366E+03 0.53989E-04 -0.49744E-04 3168 0.393E-02 0.762E-02
DAV: 17 -0.754139346920E+03 -0.55335E-06 -0.19520E-04 3168 0.292E-02 0.541E-02
DAV: 18 -0.754139343760E+03 0.31602E-05 -0.44243E-05 2664 0.159E-02
3106 T= 1397. E= -.73444999E+03 F= -.75413934E+03 E0= -.75413605E+03 EK= 0.19689E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755226559282E+03 -0.10872E+01 -0.30617E+02 2700 0.331E+01 0.732E+00
DAV: 2 -0.756297368122E+03 -0.10708E+01 -0.23583E+01 3060 0.622E+00 0.116E+01
DAV: 3 -0.756126798575E+03 0.17057E+00 -0.28916E+01 2988 0.290E+00 0.579E+00
DAV: 4 -0.755650288520E+03 0.47651E+00 -0.14744E+00 3168 0.191E+00 0.574E+00
DAV: 5 -0.755530547562E+03 0.11974E+00 -0.27551E+00 3096 0.915E-01 0.371E+00
DAV: 6 -0.755625976793E+03 -0.95429E-01 -0.38314E+00 3564 0.173E+00 0.101E+01
DAV: 7 -0.755288589094E+03 0.33739E+00 -0.52873E+00 3024 0.947E-01 0.246E+00
DAV: 8 -0.755338945155E+03 -0.50356E-01 -0.43647E-01 2880 0.549E-01 0.462E+00
DAV: 9 -0.755273452558E+03 0.65493E-01 -0.50940E-01 3168 0.413E-01 0.211E+00
DAV: 10 -0.755290902504E+03 -0.17450E-01 -0.29060E-01 3096 0.405E-01 0.220E+00
DAV: 11 -0.755272319306E+03 0.18583E-01 -0.96374E-02 2988 0.266E-01 0.105E+00
DAV: 12 -0.755270750870E+03 0.15684E-02 -0.14663E-02 3096 0.149E-01 0.417E-01
DAV: 13 -0.755271608475E+03 -0.85761E-03 -0.35030E-03 3240 0.112E-01 0.240E-01
DAV: 14 -0.755271747846E+03 -0.13937E-03 -0.29061E-03 3168 0.793E-02 0.188E-01
DAV: 15 -0.755271658745E+03 0.89101E-04 -0.78720E-04 3024 0.400E-02 0.703E-02
DAV: 16 -0.755271643174E+03 0.15571E-04 -0.14171E-04 2988 0.205E-02 0.240E-02
DAV: 17 -0.755271646851E+03 -0.36765E-05 -0.63207E-05 2448 0.166E-02
3107 T= 1412. E= -.73537911E+03 F= -.75527165E+03 E0= -.75526583E+03 EK= 0.19893E+02 SP= 0.00E+00 SK= 0.00E+00
3108 T= 1298. E= -.73983322E+03 F= -.75812809E+03 E0= -.75812809E+03 EK= 0.18295E+02 SP= 0.00E+00 SK= 0.00E+00
3109 T= 1180. E= -.74270844E+03 F= -.75933647E+03 E0= -.75933647E+03 EK= 0.16628E+02 SP= 0.00E+00 SK= 0.00E+00
3110 T= 1099. E= -.74247379E+03 F= -.75796349E+03 E0= -.75796349E+03 EK= 0.15490E+02 SP= 0.00E+00 SK= 0.00E+00
3111 T= 1178. E= -.74103188E+03 F= -.75762227E+03 E0= -.75762227E+03 EK= 0.16590E+02 SP= 0.00E+00 SK= 0.00E+00
3112 T= 1042. E= -.74304002E+03 F= -.75771454E+03 E0= -.75771454E+03 EK= 0.14675E+02 SP= 0.00E+00 SK= 0.00E+00
3113 T= 989. E= -.74417237E+03 F= -.75810997E+03 E0= -.75810997E+03 EK= 0.13938E+02 SP= 0.00E+00 SK= 0.00E+00
3114 T= 969. E= -.74542630E+03 F= -.75908325E+03 E0= -.75908325E+03 EK= 0.13657E+02 SP= 0.00E+00 SK= 0.00E+00
3115 T= 960. E= -.74636756E+03 F= -.75989089E+03 E0= -.75989089E+03 EK= 0.13523E+02 SP= 0.00E+00 SK= 0.00E+00
3116 T= 955. E= -.74755405E+03 F= -.76101039E+03 E0= -.76101039E+03 EK= 0.13456E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724910538418E+03 0.30361E+02 -0.85697E+03 2880 0.190E+02
DAV: 2 -0.766338194482E+03 -0.41428E+02 -0.41390E+02 2844 0.367E+01
DAV: 3 -0.766863421538E+03 -0.52523E+00 -0.52507E+00 3276 0.433E+00
DAV: 4 -0.766873005491E+03 -0.95840E-02 -0.95831E-02 3024 0.558E-01 0.193E+01
DAV: 5 -0.760186016528E+03 0.66870E+01 -0.21047E+01 3024 0.879E+00 0.180E+01
DAV: 6 -0.760547923867E+03 -0.36191E+00 -0.98836E+01 3312 0.543E+00 0.109E+01
DAV: 7 -0.759456483183E+03 0.10914E+01 -0.34020E+00 3168 0.470E+00 0.864E+00
DAV: 8 -0.759385460394E+03 0.71023E-01 -0.33263E+00 2880 0.249E+00 0.634E+00
DAV: 9 -0.758825462856E+03 0.56000E+00 -0.72007E-01 3060 0.230E+00 0.435E+00
DAV: 10 -0.758377040114E+03 0.44842E+00 -0.37384E-01 3024 0.177E+00 0.321E+00
DAV: 11 -0.758095425639E+03 0.28161E+00 -0.14363E-01 3024 0.122E+00 0.264E+00
DAV: 12 -0.757902027541E+03 0.19340E+00 -0.37792E-01 3384 0.113E+00 0.225E+00
DAV: 13 -0.757860086231E+03 0.41941E-01 -0.83564E-02 2916 0.648E-01 0.279E+00
DAV: 14 -0.757831437118E+03 0.28649E-01 -0.77934E-02 3240 0.431E-01 0.139E+00
DAV: 15 -0.757874395432E+03 -0.42958E-01 -0.64605E-01 3240 0.911E-01 0.590E+00
DAV: 16 -0.757780273999E+03 0.94121E-01 -0.15478E-01 3060 0.334E-01 0.362E+00
DAV: 17 -0.757766087720E+03 0.14186E-01 -0.24502E-01 3060 0.320E-01 0.171E+00
DAV: 18 -0.757790239481E+03 -0.24152E-01 -0.43718E-02 2916 0.356E-01 0.849E-01
DAV: 19 -0.757787098152E+03 0.31413E-02 -0.35701E-02 3132 0.156E-01 0.719E-01
DAV: 20 -0.757788513499E+03 -0.14153E-02 -0.86444E-03 3168 0.164E-01 0.113E+00
DAV: 21 -0.757783630682E+03 0.48828E-02 -0.49645E-03 2880 0.993E-02 0.483E-01
DAV: 22 -0.757785584602E+03 -0.19539E-02 -0.60968E-03 3168 0.826E-02 0.595E-01
DAV: 23 -0.757784425737E+03 0.11589E-02 -0.15289E-03 2916 0.412E-02 0.214E-01
DAV: 24 -0.757785085865E+03 -0.66013E-03 -0.65411E-04 2916 0.363E-02 0.136E-01
DAV: 25 -0.757785119364E+03 -0.33499E-04 -0.88610E-05 3168 0.139E-02 0.585E-02
DAV: 26 -0.757785172591E+03 -0.53226E-04 -0.48062E-05 2196 0.119E-02 0.248E-02
DAV: 27 -0.757785177278E+03 -0.46868E-05 -0.59051E-06 2016 0.492E-03
3117 T= 866. E= -.74558157E+03 F= -.75778518E+03 E0= -.75779221E+03 EK= 0.12204E+02 SP= 0.00E+00 SK= 0.00E+00
3118 T= 1245. E= -.74066826E+03 F= -.75820257E+03 E0= -.75820257E+03 EK= 0.17534E+02 SP= 0.00E+00 SK= 0.00E+00
3119 T= 1355. E= -.73954649E+03 F= -.75864422E+03 E0= -.75864422E+03 EK= 0.19098E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753520256528E+03 0.42649E+01 -0.16641E+03 2736 0.820E+01
DAV: 2 -0.761154431364E+03 -0.76342E+01 -0.76024E+01 2880 0.157E+01
DAV: 3 -0.761249248615E+03 -0.94817E-01 -0.94785E-01 3168 0.171E+00
DAV: 4 -0.761251460521E+03 -0.22119E-02 -0.22118E-02 3024 0.253E-01 0.177E+01
DAV: 5 -0.767851317045E+03 -0.65999E+01 -0.27446E+02 3708 0.118E+01 0.256E+01
DAV: 6 -0.764177071986E+03 0.36742E+01 -0.14635E+02 3276 0.721E+00 0.163E+01
DAV: 7 -0.758908054420E+03 0.52690E+01 -0.86007E+00 3096 0.770E+00 0.100E+01
DAV: 8 -0.759215458939E+03 -0.30740E+00 -0.35056E+01 2916 0.745E+00 0.222E+01
DAV: 9 -0.758628411098E+03 0.58705E+00 -0.72472E+01 2880 0.448E+00 0.155E+01
DAV: 10 -0.757287995366E+03 0.13404E+01 -0.43180E+01 3276 0.384E+00 0.551E+00
DAV: 11 -0.757157885752E+03 0.13011E+00 -0.77529E-01 3060 0.143E+00 0.555E+00
DAV: 12 -0.757060112455E+03 0.97773E-01 -0.24878E-01 3240 0.989E-01 0.541E+00
DAV: 13 -0.756855446838E+03 0.20467E+00 -0.47036E-01 3456 0.838E-01 0.514E+00
DAV: 14 -0.756620647485E+03 0.23480E+00 -0.11571E-01 3240 0.683E-01 0.454E+00
DAV: 15 -0.756752745334E+03 -0.13210E+00 -0.54740E+00 3816 0.125E+00 0.986E+00
DAV: 16 -0.756712381616E+03 0.40364E-01 -0.57578E-02 2880 0.564E-01 0.982E+00
DAV: 17 -0.756677211159E+03 0.35170E-01 -0.16317E-03 3168 0.901E-02 0.980E+00
DAV: 18 -0.756776489229E+03 -0.99278E-01 -0.62297E-03 3564 0.184E-01 0.995E+00
DAV: 19 -0.756474210660E+03 0.30228E+00 -0.77468E-02 4140 0.476E-01 0.804E+00
DAV: 20 -0.756432975559E+03 0.41235E-01 -0.27986E-02 3168 0.212E-01 0.688E+00
DAV: 21 -0.756367218271E+03 0.65757E-01 -0.30397E-02 3240 0.301E-01 0.541E+00
DAV: 22 -0.756311383678E+03 0.55835E-01 -0.35560E-01 3780 0.925E-01 0.626E+00
DAV: 23 -0.756231908655E+03 0.79475E-01 -0.37012E-01 3024 0.407E-01 0.218E+00
DAV: 24 -0.756236857864E+03 -0.49492E-02 -0.14505E-02 3096 0.255E-01 0.188E+00
DAV: 25 -0.756206838583E+03 0.30019E-01 -0.29823E-02 3420 0.289E-01 0.176E+00
DAV: 26 -0.756173615694E+03 0.33223E-01 -0.27447E-02 3312 0.290E-01 0.141E+00
DAV: 27 -0.756174823363E+03 -0.12077E-02 -0.25287E-03 2880 0.925E-02 0.141E+00
DAV: 28 -0.756174831906E+03 -0.85426E-05 -0.48464E-04 3204 0.201E-02 0.144E+00
DAV: 29 -0.756174407957E+03 0.42395E-03 -0.26560E-04 2880 0.191E-02 0.141E+00
DAV: 30 -0.756154300895E+03 0.20107E-01 -0.48102E-02 3672 0.259E-01 0.118E+00
DAV: 31 -0.756153038029E+03 0.12629E-02 -0.22140E-03 2880 0.898E-02 0.112E+00
DAV: 32 -0.756151059596E+03 0.19784E-02 -0.15616E-03 3276 0.308E-02 0.877E-01
DAV: 33 -0.756151489207E+03 -0.42961E-03 -0.59016E-02 3600 0.243E-01 0.128E+00
DAV: 34 -0.756150142937E+03 0.13463E-02 -0.25155E-03 2880 0.103E-01 0.116E+00
DAV: 35 -0.756150638461E+03 -0.49552E-03 -0.37276E-04 3168 0.205E-02 0.127E+00
DAV: 36 -0.756148808521E+03 0.18299E-02 -0.27712E-03 2880 0.596E-02 0.120E+00
DAV: 37 -0.756152767436E+03 -0.39589E-02 -0.11490E-02 3168 0.759E-02 0.183E+00
DAV: 38 -0.756146229247E+03 0.65382E-02 -0.71611E-03 2916 0.754E-02 0.124E+00
DAV: 39 -0.756146874416E+03 -0.64517E-03 -0.50893E-04 2880 0.378E-02 0.113E+00
DAV: 40 -0.756145208892E+03 0.16655E-02 -0.40302E-03 3060 0.477E-02 0.667E-01
DAV: 41 -0.756145222244E+03 -0.13353E-04 -0.35516E-03 2880 0.572E-02 0.360E-01
DAV: 42 -0.756145758223E+03 -0.53598E-03 -0.51069E-04 2880 0.378E-02 0.352E-01
DAV: 43 -0.756145693057E+03 0.65165E-04 -0.53058E-04 2880 0.249E-02 0.239E-01
DAV: 44 -0.756145718765E+03 -0.25708E-04 -0.97212E-05 3132 0.137E-02 0.190E-01
DAV: 45 -0.756145682553E+03 0.36212E-04 -0.23904E-04 2160 0.104E-02 0.827E-02
DAV: 46 -0.756145711245E+03 -0.28691E-04 -0.54696E-05 1908 0.826E-03 0.342E-02
DAV: 47 -0.756145721834E+03 -0.10590E-04 -0.16090E-05 1728 0.501E-03 0.745E-03
DAV: 48 -0.756145727121E+03 -0.52874E-05 -0.46667E-06 1728 0.396E-03
3120 T= 1167. E= -.73970265E+03 F= -.75614573E+03 E0= -.75612054E+03 EK= 0.16443E+02 SP= 0.00E+00 SK= 0.00E+00
3121 T= 1125. E= -.74202595E+03 F= -.75787632E+03 E0= -.75787632E+03 EK= 0.15850E+02 SP= 0.00E+00 SK= 0.00E+00
3122 T= 1057. E= -.74418380E+03 F= -.75908253E+03 E0= -.75908253E+03 EK= 0.14899E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754297467490E+03 0.18483E+01 -0.17520E+03 2628 0.846E+01
DAV: 2 -0.760049096335E+03 -0.57516E+01 -0.57460E+01 2952 0.137E+01
DAV: 3 -0.760112560945E+03 -0.63465E-01 -0.63454E-01 3096 0.147E+00
DAV: 4 -0.760114408000E+03 -0.18471E-02 -0.18469E-02 3096 0.223E-01 0.113E+01
DAV: 5 -0.756989778487E+03 0.31246E+01 -0.70017E+00 3276 0.658E+00 0.616E+00
DAV: 6 -0.756673059783E+03 0.31672E+00 -0.44187E+00 2880 0.338E+00 0.403E+00
DAV: 7 -0.757211712377E+03 -0.53865E+00 -0.10651E+01 3132 0.283E+00 0.121E+01
DAV: 8 -0.756666007447E+03 0.54570E+00 -0.45289E+00 2952 0.112E+00 0.114E+01
DAV: 9 -0.756556000615E+03 0.11001E+00 -0.14813E+01 3384 0.127E+00 0.665E+00
DAV: 10 -0.756526599359E+03 0.29401E-01 -0.29179E-01 3168 0.887E-01 0.274E+00
DAV: 11 -0.756526228437E+03 0.37092E-03 -0.52942E-02 2880 0.521E-01 0.196E+00
DAV: 12 -0.756478447389E+03 0.47781E-01 -0.24259E-02 3204 0.442E-01 0.162E+00
DAV: 13 -0.756424769841E+03 0.53678E-01 -0.27787E-02 3384 0.460E-01 0.152E+00
DAV: 14 -0.756388283484E+03 0.36486E-01 -0.15668E-02 3132 0.265E-01 0.171E+00
DAV: 15 -0.756365605479E+03 0.22678E-01 -0.16670E-02 3060 0.156E-01 0.121E+00
DAV: 16 -0.756362419478E+03 0.31860E-02 -0.21377E-03 3096 0.871E-02 0.104E+00
DAV: 17 -0.756392213248E+03 -0.29794E-01 -0.76412E-02 3240 0.189E-01 0.183E+00
DAV: 18 -0.756381248917E+03 0.10964E-01 -0.10003E-02 2880 0.183E-01 0.217E+00
DAV: 19 -0.756360586590E+03 0.20662E-01 -0.11433E-02 3132 0.200E-01 0.187E+00
DAV: 20 -0.756348664758E+03 0.11922E-01 -0.40003E-02 3348 0.180E-01 0.980E-01
DAV: 21 -0.756351646115E+03 -0.29814E-02 -0.11702E-03 2880 0.701E-02 0.910E-01
DAV: 22 -0.756352663510E+03 -0.10174E-02 -0.57452E-04 2880 0.174E-02 0.956E-01
DAV: 23 -0.756354324049E+03 -0.16605E-02 -0.26048E-03 3204 0.413E-02 0.120E+00
DAV: 24 -0.756352451201E+03 0.18728E-02 -0.23453E-03 3024 0.259E-02 0.941E-01
DAV: 25 -0.756353999022E+03 -0.15478E-02 -0.55930E-02 3312 0.137E-01 0.815E-01
DAV: 26 -0.756353702671E+03 0.29635E-03 -0.16422E-02 2916 0.912E-02 0.219E-01
DAV: 27 -0.756354303032E+03 -0.60036E-03 -0.20023E-03 2880 0.524E-02 0.254E-01
DAV: 28 -0.756354051632E+03 0.25140E-03 -0.12229E-03 3492 0.356E-02 0.169E-01
DAV: 29 -0.756353948047E+03 0.10358E-03 -0.15027E-04 2880 0.230E-02 0.101E-01
DAV: 30 -0.756353979421E+03 -0.31374E-04 -0.43183E-05 2160 0.806E-03 0.452E-02
DAV: 31 -0.756354021618E+03 -0.42197E-04 -0.51997E-05 2592 0.149E-02 0.562E-02
DAV: 32 -0.756354020776E+03 0.84181E-06 -0.26318E-05 2016 0.636E-03
3123 T= 968. E= -.74271913E+03 F= -.75635402E+03 E0= -.75635260E+03 EK= 0.13635E+02 SP= 0.00E+00 SK= 0.00E+00
3124 T= 989. E= -.74582748E+03 F= -.75975723E+03 E0= -.75975723E+03 EK= 0.13930E+02 SP= 0.00E+00 SK= 0.00E+00
3125 T= 784. E= -.74707314E+03 F= -.75811784E+03 E0= -.75811784E+03 EK= 0.11045E+02 SP= 0.00E+00 SK= 0.00E+00
3126 T= 927. E= -.74859875E+03 F= -.76166227E+03 E0= -.76166227E+03 EK= 0.13064E+02 SP= 0.00E+00 SK= 0.00E+00
3127 T= 891. E= -.74998563E+03 F= -.76253268E+03 E0= -.76253268E+03 EK= 0.12547E+02 SP= 0.00E+00 SK= 0.00E+00
3128 T= 857. E= -.74918747E+03 F= -.76126311E+03 E0= -.76126311E+03 EK= 0.12076E+02 SP= 0.00E+00 SK= 0.00E+00
3129 T= 911. E= -.74849648E+03 F= -.76133015E+03 E0= -.76133015E+03 EK= 0.12834E+02 SP= 0.00E+00 SK= 0.00E+00
3130 T= 723. E= -.74936291E+03 F= -.75955273E+03 E0= -.75955273E+03 EK= 0.10190E+02 SP= 0.00E+00 SK= 0.00E+00
3131 T= 668. E= -.75026233E+03 F= -.75967382E+03 E0= -.75967382E+03 EK= 0.94115E+01 SP= 0.00E+00 SK= 0.00E+00
3132 T= 659. E= -.75007741E+03 F= -.75936715E+03 E0= -.75936715E+03 EK= 0.92897E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733820060331E+03 0.22534E+02 -0.77969E+03 2592 0.182E+02
DAV: 2 -0.767075006952E+03 -0.33255E+02 -0.33219E+02 3096 0.330E+01
DAV: 3 -0.767443938100E+03 -0.36893E+00 -0.36883E+00 3060 0.362E+00
DAV: 4 -0.767453877181E+03 -0.99391E-02 -0.99372E-02 3168 0.533E-01 0.207E+01
DAV: 5 -0.764983766421E+03 0.24701E+01 -0.15164E+02 3312 0.114E+01 0.159E+01
DAV: 6 -0.759718102863E+03 0.52657E+01 -0.12929E+01 3240 0.819E+00 0.899E+00
DAV: 7 -0.759893048085E+03 -0.17495E+00 -0.19178E+01 2952 0.705E+00 0.140E+01
DAV: 8 -0.759136444363E+03 0.75660E+00 -0.53792E+01 3420 0.486E+00 0.410E+00
DAV: 9 -0.759051983559E+03 0.84461E-01 -0.81508E-01 2952 0.160E+00 0.395E+00
DAV: 10 -0.758969888529E+03 0.82095E-01 -0.13269E-01 3132 0.725E-01 0.358E+00
DAV: 11 -0.758854202797E+03 0.11569E+00 -0.68691E-02 3168 0.476E-01 0.341E+00
DAV: 12 -0.758590214372E+03 0.26399E+00 -0.20906E-01 3564 0.981E-01 0.327E+00
DAV: 13 -0.758509855420E+03 0.80359E-01 -0.20516E-01 2880 0.482E-01 0.223E+00
DAV: 14 -0.758468521873E+03 0.41334E-01 -0.54825E-02 3312 0.257E-01 0.190E+00
DAV: 15 -0.758397456924E+03 0.71065E-01 -0.35378E-02 3312 0.451E-01 0.251E+00
DAV: 16 -0.758299450719E+03 0.98006E-01 -0.59960E-02 3204 0.551E-01 0.158E+00
DAV: 17 -0.758231195855E+03 0.68255E-01 -0.13089E-01 3276 0.563E-01 0.851E-01
DAV: 18 -0.758232357026E+03 -0.11612E-02 -0.17463E-02 2880 0.194E-01 0.101E+00
DAV: 19 -0.758231834385E+03 0.52264E-03 -0.32616E-02 3456 0.115E-01 0.879E-01
DAV: 20 -0.758230776878E+03 0.10575E-02 -0.21062E-02 3204 0.773E-02 0.773E-01
DAV: 21 -0.758269924820E+03 -0.39148E-01 -0.41365E-01 3708 0.351E-01 0.181E+00
DAV: 22 -0.758244447473E+03 0.25477E-01 -0.14849E-02 3096 0.206E-01 0.182E+00
DAV: 23 -0.758228809768E+03 0.15638E-01 -0.38265E-02 3276 0.146E-01 0.889E-01
DAV: 24 -0.758232204889E+03 -0.33951E-02 -0.16272E-03 2880 0.542E-02 0.102E+00
DAV: 25 -0.758230886323E+03 0.13186E-02 -0.79259E-04 3384 0.296E-02 0.869E-01
DAV: 26 -0.758228698005E+03 0.21883E-02 -0.19566E-02 3492 0.819E-02 0.306E-01
DAV: 27 -0.758229447571E+03 -0.74957E-03 -0.52971E-04 2880 0.402E-02 0.317E-01
DAV: 28 -0.758229485048E+03 -0.37477E-04 -0.24911E-05 2448 0.748E-03 0.320E-01
DAV: 29 -0.758229492189E+03 -0.71407E-05 -0.73036E-03 3168 0.372E-02 0.317E-01
DAV: 30 -0.758229692761E+03 -0.20057E-03 -0.72902E-03 3816 0.712E-02 0.344E-01
DAV: 31 -0.758229254155E+03 0.43861E-03 -0.17930E-03 3168 0.290E-02 0.651E-02
DAV: 32 -0.758229336543E+03 -0.82388E-04 -0.77994E-05 2268 0.114E-02 0.109E-01
DAV: 33 -0.758229304773E+03 0.31770E-04 -0.87330E-05 2124 0.758E-03 0.467E-02
DAV: 34 -0.758229309549E+03 -0.47764E-05 -0.30174E-05 1980 0.536E-03
3133 T= 715. E= -.74815176E+03 F= -.75822931E+03 E0= -.75823587E+03 EK= 0.10078E+02 SP= 0.00E+00 SK= 0.00E+00
3134 T= 714. E= -.74957522E+03 F= -.75963747E+03 E0= -.75963747E+03 EK= 0.10062E+02 SP= 0.00E+00 SK= 0.00E+00
3135 T= 719. E= -.75036166E+03 F= -.76049418E+03 E0= -.76049418E+03 EK= 0.10133E+02 SP= 0.00E+00 SK= 0.00E+00
3136 T= 729. E= -.75191235E+03 F= -.76218928E+03 E0= -.76218928E+03 EK= 0.10277E+02 SP= 0.00E+00 SK= 0.00E+00
3137 T= 738. E= -.75138731E+03 F= -.76178614E+03 E0= -.76178614E+03 EK= 0.10399E+02 SP= 0.00E+00 SK= 0.00E+00
3138 T= 809. E= -.75022299E+03 F= -.76161644E+03 E0= -.76161644E+03 EK= 0.11393E+02 SP= 0.00E+00 SK= 0.00E+00
3139 T= 730. E= -.75067412E+03 F= -.76096312E+03 E0= -.76096312E+03 EK= 0.10289E+02 SP= 0.00E+00 SK= 0.00E+00
3140 T= 701. E= -.75090619E+03 F= -.76078696E+03 E0= -.76078696E+03 EK= 0.98808E+01 SP= 0.00E+00 SK= 0.00E+00
3141 T= 646. E= -.75135740E+03 F= -.76046458E+03 E0= -.76046458E+03 EK= 0.91072E+01 SP= 0.00E+00 SK= 0.00E+00
3142 T= 606. E= -.75190428E+03 F= -.76044951E+03 E0= -.76044951E+03 EK= 0.85452E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.730826679209E+03 0.27403E+02 -0.79285E+03 2592 0.183E+02
DAV: 2 -0.766111542697E+03 -0.35285E+02 -0.35187E+02 3024 0.341E+01
DAV: 3 -0.766529564507E+03 -0.41802E+00 -0.41790E+00 2880 0.386E+00
DAV: 4 -0.766540678030E+03 -0.11114E-01 -0.11112E-01 3240 0.572E-01 0.176E+01
DAV: 5 -0.761043523858E+03 0.54972E+01 -0.27850E+01 3852 0.976E+00 0.157E+01
DAV: 6 -0.761087313943E+03 -0.43790E-01 -0.74374E+01 3492 0.559E+00 0.985E+00
DAV: 7 -0.759873706350E+03 0.12136E+01 -0.32358E+00 3204 0.402E+00 0.625E+00
DAV: 8 -0.759798386285E+03 0.75320E-01 -0.56838E+00 2880 0.272E+00 0.540E+00
DAV: 9 -0.759279921330E+03 0.51846E+00 -0.60627E-01 3168 0.170E+00 0.405E+00
DAV: 10 -0.758993360659E+03 0.28656E+00 -0.15799E+00 2988 0.149E+00 0.491E+00
DAV: 11 -0.758890340831E+03 0.10302E+00 -0.30255E-01 2952 0.581E-01 0.207E+00
DAV: 12 -0.758935015698E+03 -0.44675E-01 -0.53753E-01 3240 0.513E-01 0.679E+00
DAV: 13 -0.759004304979E+03 -0.69289E-01 -0.26897E+00 3168 0.908E-01 0.916E+00
DAV: 14 -0.758746047660E+03 0.25826E+00 -0.22201E+00 3168 0.620E-01 0.304E+00
DAV: 15 -0.758826359333E+03 -0.80312E-01 -0.87929E-01 3168 0.417E-01 0.563E+00
DAV: 16 -0.758759182260E+03 0.67177E-01 -0.11967E+00 3168 0.384E-01 0.176E+00
DAV: 17 -0.758764903189E+03 -0.57209E-02 -0.13493E-01 3168 0.315E-01 0.552E-01
DAV: 18 -0.758763738097E+03 0.11651E-02 -0.57220E-03 2880 0.108E-01 0.515E-01
DAV: 19 -0.758765969240E+03 -0.22311E-02 -0.12567E-02 3456 0.104E-01 0.871E-01
DAV: 20 -0.758762772486E+03 0.31968E-02 -0.12075E-02 3276 0.118E-01 0.240E-01
DAV: 21 -0.758763471614E+03 -0.69913E-03 -0.48305E-03 3060 0.711E-02 0.369E-01
DAV: 22 -0.758763150685E+03 0.32093E-03 -0.12055E-03 2952 0.382E-02 0.123E-01
DAV: 23 -0.758763204270E+03 -0.53585E-04 -0.91534E-04 2988 0.215E-02 0.128E-01
DAV: 24 -0.758763170126E+03 0.34143E-04 -0.19844E-04 2628 0.155E-02 0.278E-02
DAV: 25 -0.758763179237E+03 -0.91112E-05 -0.49710E-05 2196 0.782E-03
3143 T= 610. E= -.75017395E+03 F= -.75876318E+03 E0= -.75876113E+03 EK= 0.85892E+01 SP= 0.00E+00 SK= 0.00E+00
3144 T= 663. E= -.75178035E+03 F= -.76111469E+03 E0= -.76111469E+03 EK= 0.93343E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.759586056931E+03 -0.82289E+00 -0.63717E+02 2592 0.511E+01
DAV: 2 -0.761129126698E+03 -0.15431E+01 -0.15425E+01 2880 0.721E+00
DAV: 3 -0.761147995576E+03 -0.18869E-01 -0.18868E-01 3312 0.770E-01
DAV: 4 -0.761148307343E+03 -0.31177E-03 -0.31176E-03 3024 0.989E-02 0.586E+00
DAV: 5 -0.761331301350E+03 -0.18299E+00 -0.96298E+00 2952 0.268E+00 0.127E+01
DAV: 6 -0.760836774548E+03 0.49453E+00 -0.13734E+01 3024 0.149E+00 0.468E+00
DAV: 7 -0.761168023740E+03 -0.33125E+00 -0.67307E+00 3132 0.166E+00 0.120E+01
DAV: 8 -0.760790680207E+03 0.37734E+00 -0.15476E+01 3096 0.174E+00 0.365E+00
DAV: 9 -0.760776089817E+03 0.14590E-01 -0.12065E-01 3168 0.786E-01 0.309E+00
DAV: 10 -0.760724512619E+03 0.51577E-01 -0.30064E-02 3276 0.356E-01 0.311E+00
DAV: 11 -0.760625261219E+03 0.99251E-01 -0.35984E-02 3060 0.379E-01 0.272E+00
DAV: 12 -0.760568777762E+03 0.56483E-01 -0.25055E-02 3132 0.275E-01 0.260E+00
DAV: 13 -0.760547339258E+03 0.21439E-01 -0.98259E-03 3060 0.129E-01 0.237E+00
DAV: 14 -0.760552390865E+03 -0.50516E-02 -0.82622E-03 3420 0.859E-02 0.266E+00
DAV: 15 -0.760537958933E+03 0.14432E-01 -0.17905E-03 3168 0.819E-02 0.267E+00
DAV: 16 -0.760508069136E+03 0.29890E-01 -0.15019E-02 3528 0.156E-01 0.219E+00
DAV: 17 -0.760516332116E+03 -0.82630E-02 -0.60808E-03 3096 0.748E-02 0.226E+00
DAV: 18 -0.760509039695E+03 0.72924E-02 -0.48832E-03 3060 0.110E-01 0.226E+00
DAV: 19 -0.760526639538E+03 -0.17600E-01 -0.41643E-01 3132 0.363E-01 0.371E+00
DAV: 20 -0.760709043267E+03 -0.18240E+00 -0.11877E+00 3204 0.560E-01 0.101E+01
DAV: 21 -0.760652422810E+03 0.56620E-01 -0.22299E-02 2880 0.311E-01 0.954E+00
DAV: 22 -0.760573978693E+03 0.78444E-01 -0.44385E-02 3096 0.128E-01 0.783E+00
DAV: 23 -0.760473948134E+03 0.10003E+00 -0.26272E-01 3420 0.243E-01 0.328E+00
DAV: 24 -0.760479806205E+03 -0.58581E-02 -0.14281E-01 3024 0.242E-01 0.148E+00
DAV: 25 -0.760494536430E+03 -0.14730E-01 -0.13828E-01 3276 0.338E-01 0.160E+00
DAV: 26 -0.760492619088E+03 0.19173E-02 -0.71452E-03 2880 0.173E-01 0.155E+00
DAV: 27 -0.760487968874E+03 0.46502E-02 -0.15796E-03 3312 0.496E-02 0.134E+00
DAV: 28 -0.760487580449E+03 0.38843E-03 -0.10096E-03 3024 0.422E-02 0.124E+00
DAV: 29 -0.760487467854E+03 0.11259E-03 -0.54762E-04 3240 0.300E-02 0.117E+00
DAV: 30 -0.760485290490E+03 0.21774E-02 -0.13599E-03 3132 0.376E-02 0.919E-01
DAV: 31 -0.760484254848E+03 0.10356E-02 -0.24641E-03 3312 0.510E-02 0.700E-01
DAV: 32 -0.760482843286E+03 0.14116E-02 -0.26895E-03 3168 0.416E-02 0.409E-01
DAV: 33 -0.760482848859E+03 -0.55733E-05 -0.32096E-04 2952 0.223E-02 0.339E-01
DAV: 34 -0.760482605082E+03 0.24378E-03 -0.57188E-04 2628 0.188E-02 0.164E-01
DAV: 35 -0.760482654427E+03 -0.49345E-04 -0.49521E-04 2880 0.201E-02 0.302E-02
DAV: 36 -0.760482735072E+03 -0.80645E-04 -0.24226E-05 2160 0.110E-02 0.387E-02
DAV: 37 -0.760482744747E+03 -0.96748E-05 -0.14132E-05 1728 0.415E-03
3145 T= 715. E= -.75040257E+03 F= -.76048274E+03 E0= -.76047843E+03 EK= 0.10080E+02 SP= 0.00E+00 SK= 0.00E+00
3146 T= 746. E= -.75145426E+03 F= -.76196873E+03 E0= -.76196873E+03 EK= 0.10514E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.760568204900E+03 -0.85470E-01 -0.72862E+02 2592 0.555E+01
DAV: 2 -0.762383944709E+03 -0.18157E+01 -0.18154E+01 3060 0.787E+00
DAV: 3 -0.762404447077E+03 -0.20502E-01 -0.20502E-01 3132 0.816E-01
DAV: 4 -0.762405152769E+03 -0.70569E-03 -0.70567E-03 3132 0.131E-01 0.628E+00
DAV: 5 -0.762684428110E+03 -0.27928E+00 -0.13121E+01 3024 0.304E+00 0.135E+01
DAV: 6 -0.761705181205E+03 0.97925E+00 -0.20928E+01 3348 0.191E+00 0.370E+00
DAV: 7 -0.761801415169E+03 -0.96234E-01 -0.17513E+00 2952 0.158E+00 0.331E+00
DAV: 8 -0.761648756823E+03 0.15266E+00 -0.64613E-01 3168 0.112E+00 0.219E+00
DAV: 9 -0.761638488688E+03 0.10268E-01 -0.26322E-01 3024 0.527E-01 0.222E+00
DAV: 10 -0.761598536317E+03 0.39952E-01 -0.39690E-02 3276 0.290E-01 0.162E+00
DAV: 11 -0.761567727399E+03 0.30809E-01 -0.45538E-02 3312 0.371E-01 0.127E+00
DAV: 12 -0.761562070272E+03 0.56571E-02 -0.20456E-02 2916 0.171E-01 0.129E+00
DAV: 13 -0.761547268464E+03 0.14802E-01 -0.59178E-02 3204 0.181E-01 0.135E+00
DAV: 14 -0.761526979091E+03 0.20289E-01 -0.32365E-02 3384 0.196E-01 0.128E+00
DAV: 15 -0.761505963174E+03 0.21016E-01 -0.10797E-02 3096 0.180E-01 0.111E+00
DAV: 16 -0.761499810677E+03 0.61525E-02 -0.83813E-03 3024 0.928E-02 0.785E-01
DAV: 17 -0.761521185120E+03 -0.21374E-01 -0.51270E-02 3888 0.188E-01 0.133E+00
DAV: 18 -0.761518307777E+03 0.28773E-02 -0.11666E-02 2880 0.127E-01 0.171E+00
DAV: 19 -0.761524747777E+03 -0.64400E-02 -0.38988E-03 3024 0.795E-02 0.169E+00
DAV: 20 -0.761517438110E+03 0.73097E-02 -0.14998E-03 3672 0.139E-01 0.186E+00
DAV: 21 -0.761505175013E+03 0.12263E-01 -0.65261E-03 3276 0.119E-01 0.174E+00
DAV: 22 -0.761497136197E+03 0.80388E-02 -0.99520E-03 3024 0.830E-02 0.143E+00
DAV: 23 -0.761496179972E+03 0.95623E-03 -0.27460E-04 2880 0.308E-02 0.139E+00
DAV: 24 -0.761495589956E+03 0.59002E-03 -0.21474E-04 2520 0.101E-02 0.134E+00
DAV: 25 -0.761497327210E+03 -0.17373E-02 -0.45140E-03 2700 0.373E-02 0.146E+00
DAV: 26 -0.761497043276E+03 0.28393E-03 -0.24586E-03 2952 0.367E-02 0.143E+00
DAV: 27 -0.761492620792E+03 0.44225E-02 -0.59084E-03 2952 0.612E-02 0.956E-01
DAV: 28 -0.761492731552E+03 -0.11076E-03 -0.14015E-02 2988 0.783E-02 0.391E-01
DAV: 29 -0.761493598118E+03 -0.86657E-03 -0.47746E-04 2880 0.401E-02 0.309E-01
DAV: 30 -0.761493964730E+03 -0.36661E-03 -0.12199E-02 3960 0.785E-02 0.428E-01
DAV: 31 -0.761493362545E+03 0.60218E-03 -0.34442E-03 2952 0.401E-02 0.121E-01
DAV: 32 -0.761493345075E+03 0.17470E-04 -0.29364E-04 2880 0.151E-02 0.399E-02
DAV: 33 -0.761493376652E+03 -0.31577E-04 -0.29673E-05 2160 0.738E-03 0.416E-02
DAV: 34 -0.761493392781E+03 -0.16128E-04 -0.65824E-05 2304 0.807E-03 0.591E-02
DAV: 35 -0.761493375065E+03 0.17716E-04 -0.13262E-05 1872 0.425E-03 0.433E-02
DAV: 36 -0.761493374028E+03 0.10364E-05 -0.48106E-06 1800 0.195E-03
3147 T= 754. E= -.75087177E+03 F= -.76149337E+03 E0= -.76149978E+03 EK= 0.10622E+02 SP= 0.00E+00 SK= 0.00E+00
3148 T= 735. E= -.75168300E+03 F= -.76203226E+03 E0= -.76203226E+03 EK= 0.10349E+02 SP= 0.00E+00 SK= 0.00E+00
3149 T= 725. E= -.75251237E+03 F= -.76273226E+03 E0= -.76273226E+03 EK= 0.10220E+02 SP= 0.00E+00 SK= 0.00E+00
3150 T= 690. E= -.75354400E+03 F= -.76326802E+03 E0= -.76326802E+03 EK= 0.97240E+01 SP= 0.00E+00 SK= 0.00E+00
3151 T= 658. E= -.75430514E+03 F= -.76357907E+03 E0= -.76357907E+03 EK= 0.92739E+01 SP= 0.00E+00 SK= 0.00E+00
3152 T= 693. E= -.75495632E+03 F= -.76471615E+03 E0= -.76471615E+03 EK= 0.97598E+01 SP= 0.00E+00 SK= 0.00E+00
3153 T= 648. E= -.75540691E+03 F= -.76453461E+03 E0= -.76453461E+03 EK= 0.91277E+01 SP= 0.00E+00 SK= 0.00E+00
3154 T= 624. E= -.75596151E+03 F= -.76475824E+03 E0= -.76475824E+03 EK= 0.87967E+01 SP= 0.00E+00 SK= 0.00E+00
3155 T= 609. E= -.75658452E+03 F= -.76516206E+03 E0= -.76516206E+03 EK= 0.85775E+01 SP= 0.00E+00 SK= 0.00E+00
3156 T= 582. E= -.75698127E+03 F= -.76518168E+03 E0= -.76518168E+03 EK= 0.82004E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.741480876220E+03 0.20012E+02 -0.72504E+03 2592 0.175E+02
DAV: 2 -0.770059802892E+03 -0.28579E+02 -0.28560E+02 3060 0.306E+01
DAV: 3 -0.770369099073E+03 -0.30930E+00 -0.30924E+00 3132 0.329E+00
DAV: 4 -0.770377413228E+03 -0.83142E-02 -0.83131E-02 3096 0.491E-01 0.153E+01
DAV: 5 -0.766088625855E+03 0.42888E+01 -0.82108E+00 2880 0.627E+00 0.785E+00
DAV: 6 -0.765256870888E+03 0.83175E+00 -0.43612E+00 3024 0.476E+00 0.303E+00
DAV: 7 -0.765271459544E+03 -0.14589E-01 -0.80302E-01 3168 0.204E+00 0.204E+00
DAV: 8 -0.765262808992E+03 0.86506E-02 -0.84582E-02 3168 0.681E-01 0.103E+00
DAV: 9 -0.765254738606E+03 0.80704E-02 -0.15782E-02 3240 0.455E-01 0.408E-01
DAV: 10 -0.765251444417E+03 0.32942E-02 -0.93795E-03 3240 0.365E-01 0.142E-01
DAV: 11 -0.765251089464E+03 0.35495E-03 -0.72404E-03 3168 0.239E-01 0.131E-01
DAV: 12 -0.765250938626E+03 0.15084E-03 -0.92055E-04 3168 0.715E-02 0.101E-01
DAV: 13 -0.765250667407E+03 0.27122E-03 -0.29406E-04 3168 0.622E-02 0.490E-02
DAV: 14 -0.765250479416E+03 0.18799E-03 -0.53511E-04 3312 0.103E-01 0.345E-02
DAV: 15 -0.765250497708E+03 -0.18292E-04 -0.35979E-04 3168 0.425E-02 0.208E-02
DAV: 16 -0.765250493066E+03 0.46424E-05 -0.29877E-05 2556 0.139E-02
3157 T= 550. E= -.75750064E+03 F= -.76525049E+03 E0= -.76525893E+03 EK= 0.77498E+01 SP= 0.00E+00 SK= 0.00E+00
3158 T= 560. E= -.75768342E+03 F= -.76557057E+03 E0= -.76557057E+03 EK= 0.78872E+01 SP= 0.00E+00 SK= 0.00E+00
3159 T= 611. E= -.75722720E+03 F= -.76583858E+03 E0= -.76583858E+03 EK= 0.86114E+01 SP= 0.00E+00 SK= 0.00E+00
3160 T= 544. E= -.75757540E+03 F= -.76523925E+03 E0= -.76523925E+03 EK= 0.76638E+01 SP= 0.00E+00 SK= 0.00E+00
3161 T= 552. E= -.75790387E+03 F= -.76567991E+03 E0= -.76567991E+03 EK= 0.77760E+01 SP= 0.00E+00 SK= 0.00E+00
3162 T= 576. E= -.75828059E+03 F= -.76639819E+03 E0= -.76639819E+03 EK= 0.81176E+01 SP= 0.00E+00 SK= 0.00E+00
3163 T= 512. E= -.75816907E+03 F= -.76538663E+03 E0= -.76538663E+03 EK= 0.72176E+01 SP= 0.00E+00 SK= 0.00E+00
3164 T= 540. E= -.75817537E+03 F= -.76577985E+03 E0= -.76577985E+03 EK= 0.76045E+01 SP= 0.00E+00 SK= 0.00E+00
3165 T= 549. E= -.75781012E+03 F= -.76554539E+03 E0= -.76554539E+03 EK= 0.77353E+01 SP= 0.00E+00 SK= 0.00E+00
3166 T= 590. E= -.75740738E+03 F= -.76571883E+03 E0= -.76571883E+03 EK= 0.83115E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747437633915E+03 0.17813E+02 -0.62753E+03 2592 0.163E+02
DAV: 2 -0.770694850410E+03 -0.23257E+02 -0.23245E+02 3096 0.276E+01
DAV: 3 -0.770955127772E+03 -0.26028E+00 -0.26023E+00 3096 0.305E+00
DAV: 4 -0.770962458741E+03 -0.73310E-02 -0.73302E-02 3168 0.456E-01 0.149E+01
DAV: 5 -0.766946786899E+03 0.40157E+01 -0.47803E+00 3132 0.583E+00 0.810E+00
DAV: 6 -0.766251878145E+03 0.69491E+00 -0.98709E+00 2880 0.596E+00 0.361E+00
DAV: 7 -0.766160978212E+03 0.90900E-01 -0.15979E+00 2880 0.231E+00 0.251E+00
DAV: 8 -0.766131025838E+03 0.29952E-01 -0.18882E-01 3168 0.816E-01 0.144E+00
DAV: 9 -0.766124171228E+03 0.68546E-02 -0.23230E-02 3168 0.456E-01 0.657E-01
DAV: 10 -0.766118316265E+03 0.58550E-02 -0.29181E-02 3024 0.415E-01 0.187E-01
DAV: 11 -0.766118258274E+03 0.57991E-04 -0.85030E-03 3168 0.205E-01 0.161E-01
DAV: 12 -0.766118031648E+03 0.22663E-03 -0.54505E-04 3168 0.628E-02 0.115E-01
DAV: 13 -0.766116991011E+03 0.10406E-02 -0.15086E-03 3168 0.102E-01 0.161E-01
DAV: 14 -0.766116534364E+03 0.45665E-03 -0.41645E-04 3024 0.385E-02 0.206E-01
DAV: 15 -0.766117366276E+03 -0.83191E-03 -0.74087E-04 3060 0.494E-02 0.110E-01
DAV: 16 -0.766117716496E+03 -0.35022E-03 -0.45372E-04 3132 0.564E-02 0.816E-02
DAV: 17 -0.766117890106E+03 -0.17361E-03 -0.24685E-04 2988 0.456E-02 0.621E-02
DAV: 18 -0.766118023019E+03 -0.13291E-03 -0.96578E-05 2700 0.234E-02 0.608E-02
DAV: 19 -0.766118193845E+03 -0.17083E-03 -0.13346E-04 2808 0.327E-02 0.640E-02
DAV: 20 -0.766118313519E+03 -0.11967E-03 -0.85272E-05 2916 0.242E-02 0.693E-02
DAV: 21 -0.766118314435E+03 -0.91667E-06 -0.16697E-05 2196 0.774E-03
3167 T= 628. E= -.75727374E+03 F= -.76611831E+03 E0= -.76612730E+03 EK= 0.88446E+01 SP= 0.00E+00 SK= 0.00E+00
3168 T= 613. E= -.75752582E+03 F= -.76616772E+03 E0= -.76616772E+03 EK= 0.86419E+01 SP= 0.00E+00 SK= 0.00E+00
3169 T= 659. E= -.75759134E+03 F= -.76687399E+03 E0= -.76687399E+03 EK= 0.92826E+01 SP= 0.00E+00 SK= 0.00E+00
3170 T= 627. E= -.75793574E+03 F= -.76677192E+03 E0= -.76677192E+03 EK= 0.88362E+01 SP= 0.00E+00 SK= 0.00E+00
3171 T= 616. E= -.75831986E+03 F= -.76699211E+03 E0= -.76699211E+03 EK= 0.86723E+01 SP= 0.00E+00 SK= 0.00E+00
3172 T= 633. E= -.75829589E+03 F= -.76720998E+03 E0= -.76720998E+03 EK= 0.89141E+01 SP= 0.00E+00 SK= 0.00E+00
3173 T= 606. E= -.75805995E+03 F= -.76659706E+03 E0= -.76659706E+03 EK= 0.85371E+01 SP= 0.00E+00 SK= 0.00E+00
3174 T= 595. E= -.75818600E+03 F= -.76656630E+03 E0= -.76656630E+03 EK= 0.83803E+01 SP= 0.00E+00 SK= 0.00E+00
3175 T= 606. E= -.75795502E+03 F= -.76649633E+03 E0= -.76649633E+03 EK= 0.85413E+01 SP= 0.00E+00 SK= 0.00E+00
3176 T= 685. E= -.75763085E+03 F= -.76728157E+03 E0= -.76728157E+03 EK= 0.96507E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739070547219E+03 0.27048E+02 -0.82274E+03 2592 0.187E+02
DAV: 2 -0.773281612841E+03 -0.34211E+02 -0.34188E+02 3024 0.332E+01
DAV: 3 -0.773677188814E+03 -0.39558E+00 -0.39549E+00 3096 0.379E+00
DAV: 4 -0.773687985932E+03 -0.10797E-01 -0.10796E-01 3096 0.559E-01 0.159E+01
DAV: 5 -0.768501402816E+03 0.51866E+01 -0.61254E+00 3096 0.648E+00 0.846E+00
DAV: 6 -0.767246321838E+03 0.12551E+01 -0.69044E+00 3168 0.663E+00 0.244E+00
DAV: 7 -0.767305376480E+03 -0.59055E-01 -0.15383E+00 3168 0.294E+00 0.230E+00
DAV: 8 -0.767305862301E+03 -0.48582E-03 -0.27083E-01 2952 0.730E-01 0.167E+00
DAV: 9 -0.767292489548E+03 0.13373E-01 -0.32015E-01 2916 0.506E-01 0.144E+00
DAV: 10 -0.767265840872E+03 0.26649E-01 -0.45559E-02 3024 0.516E-01 0.693E-01
DAV: 11 -0.767263156370E+03 0.26845E-02 -0.60911E-02 3168 0.445E-01 0.699E-01
DAV: 12 -0.767262688115E+03 0.46826E-03 -0.49617E-02 3024 0.207E-01 0.399E-01
DAV: 13 -0.767261782322E+03 0.90579E-03 -0.53592E-03 3384 0.135E-01 0.127E-01
DAV: 14 -0.767262001431E+03 -0.21911E-03 -0.25551E-03 3168 0.132E-01 0.359E-01
DAV: 15 -0.767261111065E+03 0.89037E-03 -0.69182E-03 3420 0.121E-01 0.107E-01
DAV: 16 -0.767261339808E+03 -0.22874E-03 -0.65992E-04 2916 0.595E-02 0.126E-01
DAV: 17 -0.767261259488E+03 0.80319E-04 -0.95686E-05 3132 0.215E-02 0.710E-02
DAV: 18 -0.767261241060E+03 0.18428E-04 -0.41382E-05 2520 0.196E-02 0.229E-02
DAV: 19 -0.767261248342E+03 -0.72821E-05 -0.18680E-05 2160 0.117E-02
3177 T= 638. E= -.75826621E+03 F= -.76726125E+03 E0= -.76727409E+03 EK= 0.89950E+01 SP= 0.00E+00 SK= 0.00E+00
3178 T= 636. E= -.75834786E+03 F= -.76730527E+03 E0= -.76730527E+03 EK= 0.89574E+01 SP= 0.00E+00 SK= 0.00E+00
3179 T= 628. E= -.75770268E+03 F= -.76655117E+03 E0= -.76655117E+03 EK= 0.88485E+01 SP= 0.00E+00 SK= 0.00E+00
3180 T= 618. E= -.75749201E+03 F= -.76620225E+03 E0= -.76620225E+03 EK= 0.87102E+01 SP= 0.00E+00 SK= 0.00E+00
3181 T= 621. E= -.75785600E+03 F= -.76661156E+03 E0= -.76661156E+03 EK= 0.87556E+01 SP= 0.00E+00 SK= 0.00E+00
3182 T= 596. E= -.75791834E+03 F= -.76630976E+03 E0= -.76630976E+03 EK= 0.83914E+01 SP= 0.00E+00 SK= 0.00E+00
3183 T= 612. E= -.75750133E+03 F= -.76611881E+03 E0= -.76611881E+03 EK= 0.86175E+01 SP= 0.00E+00 SK= 0.00E+00
3184 T= 572. E= -.75729604E+03 F= -.76536126E+03 E0= -.76536126E+03 EK= 0.80652E+01 SP= 0.00E+00 SK= 0.00E+00
3185 T= 606. E= -.75730972E+03 F= -.76584197E+03 E0= -.76584197E+03 EK= 0.85323E+01 SP= 0.00E+00 SK= 0.00E+00
3186 T= 661. E= -.75703233E+03 F= -.76634207E+03 E0= -.76634207E+03 EK= 0.93097E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.741424929822E+03 0.25836E+02 -0.72957E+03 2592 0.177E+02
DAV: 2 -0.770756434836E+03 -0.29332E+02 -0.29318E+02 3024 0.307E+01
DAV: 3 -0.771097095048E+03 -0.34066E+00 -0.34061E+00 3132 0.346E+00
DAV: 4 -0.771106393503E+03 -0.92985E-02 -0.92974E-02 3060 0.512E-01 0.149E+01
DAV: 5 -0.766692340036E+03 0.44141E+01 -0.49991E+00 3132 0.597E+00 0.786E+00
DAV: 6 -0.765689771016E+03 0.10026E+01 -0.65906E+00 3168 0.601E+00 0.258E+00
DAV: 7 -0.765733988987E+03 -0.44218E-01 -0.19702E+00 2880 0.235E+00 0.243E+00
DAV: 8 -0.765718055575E+03 0.15933E-01 -0.12169E-01 3168 0.722E-01 0.159E+00
DAV: 9 -0.765714517444E+03 0.35381E-02 -0.42923E-02 2880 0.453E-01 0.736E-01
DAV: 10 -0.765708359649E+03 0.61578E-02 -0.20383E-02 3456 0.450E-01 0.278E-01
DAV: 11 -0.765707985940E+03 0.37371E-03 -0.15087E-02 2880 0.277E-01 0.206E-01
DAV: 12 -0.765707739487E+03 0.24645E-03 -0.16362E-03 3168 0.101E-01 0.116E-01
DAV: 13 -0.765707597776E+03 0.14171E-03 -0.55779E-04 3096 0.538E-02 0.777E-02
DAV: 14 -0.765707445729E+03 0.15205E-03 -0.45719E-04 3276 0.758E-02 0.373E-02
DAV: 15 -0.765707432606E+03 0.13123E-04 -0.29646E-04 3168 0.485E-02 0.297E-02
DAV: 16 -0.765707429647E+03 0.29589E-05 -0.63745E-05 2880 0.164E-02
3187 T= 671. E= -.75625941E+03 F= -.76570743E+03 E0= -.76571575E+03 EK= 0.94480E+01 SP= 0.00E+00 SK= 0.00E+00
3188 T= 809. E= -.75395960E+03 F= -.76536164E+03 E0= -.76536164E+03 EK= 0.11402E+02 SP= 0.00E+00 SK= 0.00E+00
3189 T= 782. E= -.75389109E+03 F= -.76491313E+03 E0= -.76491313E+03 EK= 0.11022E+02 SP= 0.00E+00 SK= 0.00E+00
3190 T= 658. E= -.75478759E+03 F= -.76405152E+03 E0= -.76405152E+03 EK= 0.92639E+01 SP= 0.00E+00 SK= 0.00E+00
3191 T= 694. E= -.75508128E+03 F= -.76486094E+03 E0= -.76486094E+03 EK= 0.97797E+01 SP= 0.00E+00 SK= 0.00E+00
3192 T= 721. E= -.75581304E+03 F= -.76597704E+03 E0= -.76597704E+03 EK= 0.10164E+02 SP= 0.00E+00 SK= 0.00E+00
3193 T= 781. E= -.75558006E+03 F= -.76658693E+03 E0= -.76658693E+03 EK= 0.11007E+02 SP= 0.00E+00 SK= 0.00E+00
3194 T= 869. E= -.75228111E+03 F= -.76453124E+03 E0= -.76453124E+03 EK= 0.12250E+02 SP= 0.00E+00 SK= 0.00E+00
3195 T= 1096. E= -.74998945E+03 F= -.76542757E+03 E0= -.76542757E+03 EK= 0.15438E+02 SP= 0.00E+00 SK= 0.00E+00
3196 T= 974. E= -.75173346E+03 F= -.76545547E+03 E0= -.76545547E+03 EK= 0.13722E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739429856341E+03 0.26278E+02 -0.80652E+03 2592 0.185E+02
DAV: 2 -0.773869772198E+03 -0.34440E+02 -0.34412E+02 3024 0.335E+01
DAV: 3 -0.774264092056E+03 -0.39432E+00 -0.39422E+00 3060 0.376E+00
DAV: 4 -0.774274574797E+03 -0.10483E-01 -0.10481E-01 3168 0.554E-01 0.167E+01
DAV: 5 -0.767592938770E+03 0.66816E+01 -0.82575E+00 3816 0.905E+00 0.884E+00
DAV: 6 -0.766276980025E+03 0.13160E+01 -0.10123E+01 3096 0.717E+00 0.634E+00
DAV: 7 -0.766300360843E+03 -0.23381E-01 -0.52660E+00 3024 0.290E+00 0.386E+00
DAV: 8 -0.766204285769E+03 0.96075E-01 -0.57321E-01 2880 0.145E+00 0.186E+00
DAV: 9 -0.766189074399E+03 0.15211E-01 -0.72829E-01 3348 0.114E+00 0.135E+00
DAV: 10 -0.766166324962E+03 0.22749E-01 -0.68586E-02 3024 0.502E-01 0.121E+00
DAV: 11 -0.766162239103E+03 0.40859E-02 -0.32639E-01 3276 0.492E-01 0.111E+00
DAV: 12 -0.766143745104E+03 0.18494E-01 -0.28753E-03 3132 0.312E-01 0.646E-01
DAV: 13 -0.766144697628E+03 -0.95252E-03 -0.80382E-02 3420 0.200E-01 0.788E-01
DAV: 14 -0.766142809775E+03 0.18879E-02 -0.68258E-02 3168 0.157E-01 0.589E-01
DAV: 15 -0.766141416424E+03 0.13934E-02 -0.27138E-03 3024 0.113E-01 0.718E-02
DAV: 16 -0.766141668328E+03 -0.25190E-03 -0.51219E-04 3348 0.794E-02 0.740E-02
DAV: 17 -0.766141694797E+03 -0.26470E-04 -0.29419E-04 3204 0.454E-02 0.901E-02
DAV: 18 -0.766141636134E+03 0.58664E-04 -0.10289E-04 2952 0.214E-02 0.206E-02
DAV: 19 -0.766141651126E+03 -0.14992E-04 -0.19955E-05 2124 0.106E-02 0.117E-02
DAV: 20 -0.766141651665E+03 -0.53934E-06 -0.38940E-06 1728 0.484E-03
3197 T= 969. E= -.75249476E+03 F= -.76614165E+03 E0= -.76615855E+03 EK= 0.13647E+02 SP= 0.00E+00 SK= 0.00E+00
3198 T= 862. E= -.75443913E+03 F= -.76658627E+03 E0= -.76658627E+03 EK= 0.12147E+02 SP= 0.00E+00 SK= 0.00E+00
3199 T= 841. E= -.75536439E+03 F= -.76721754E+03 E0= -.76721754E+03 EK= 0.11853E+02 SP= 0.00E+00 SK= 0.00E+00
3200 T= 749. E= -.75622613E+03 F= -.76677967E+03 E0= -.76677967E+03 EK= 0.10554E+02 SP= 0.00E+00 SK= 0.00E+00
3201 T= 628. E= -.75657345E+03 F= -.76542511E+03 E0= -.76542511E+03 EK= 0.88517E+01 SP= 0.00E+00 SK= 0.00E+00
3202 T= 634. E= -.75680229E+03 F= -.76573752E+03 E0= -.76573752E+03 EK= 0.89352E+01 SP= 0.00E+00 SK= 0.00E+00
3203 T= 655. E= -.75715117E+03 F= -.76638015E+03 E0= -.76638015E+03 EK= 0.92290E+01 SP= 0.00E+00 SK= 0.00E+00
3204 T= 687. E= -.75747977E+03 F= -.76716189E+03 E0= -.76716189E+03 EK= 0.96821E+01 SP= 0.00E+00 SK= 0.00E+00
3205 T= 700. E= -.75733154E+03 F= -.76719612E+03 E0= -.76719612E+03 EK= 0.98646E+01 SP= 0.00E+00 SK= 0.00E+00
3206 T= 732. E= -.75788945E+03 F= -.76819845E+03 E0= -.76819845E+03 EK= 0.10309E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.741365858806E+03 0.24776E+02 -0.80883E+03 2592 0.186E+02
DAV: 2 -0.774947072947E+03 -0.33581E+02 -0.33564E+02 2880 0.330E+01
DAV: 3 -0.775358406662E+03 -0.41133E+00 -0.41118E+00 3168 0.382E+00
DAV: 4 -0.775368633561E+03 -0.10227E-01 -0.10225E-01 3024 0.548E-01 0.167E+01
DAV: 5 -0.769295313571E+03 0.60733E+01 -0.69432E+00 3384 0.799E+00 0.893E+00
DAV: 6 -0.767988832645E+03 0.13065E+01 -0.75511E+00 3168 0.648E+00 0.298E+00
DAV: 7 -0.768045241687E+03 -0.56409E-01 -0.12915E+00 3132 0.259E+00 0.223E+00
DAV: 8 -0.768036825293E+03 0.84164E-02 -0.14640E-01 3060 0.772E-01 0.129E+00
DAV: 9 -0.768030826903E+03 0.59984E-02 -0.71834E-02 3672 0.630E-01 0.716E-01
DAV: 10 -0.768023733525E+03 0.70934E-02 -0.21414E-02 3204 0.455E-01 0.244E-01
DAV: 11 -0.768022433449E+03 0.13001E-02 -0.95015E-03 3168 0.295E-01 0.149E-01
DAV: 12 -0.768022302685E+03 0.13076E-03 -0.27741E-03 3168 0.128E-01 0.108E-01
DAV: 13 -0.768021910808E+03 0.39188E-03 -0.47519E-04 3168 0.796E-02 0.556E-02
DAV: 14 -0.768021577583E+03 0.33323E-03 -0.68173E-04 3456 0.129E-01 0.258E-02
DAV: 15 -0.768021559219E+03 0.18364E-04 -0.48292E-04 3168 0.627E-02 0.202E-02
DAV: 16 -0.768021554717E+03 0.45017E-05 -0.94293E-05 3024 0.222E-02
3207 T= 672. E= -.75854921E+03 F= -.76802155E+03 E0= -.76803055E+03 EK= 0.94723E+01 SP= 0.00E+00 SK= 0.00E+00
3208 T= 658. E= -.75841226E+03 F= -.76768758E+03 E0= -.76768758E+03 EK= 0.92753E+01 SP= 0.00E+00 SK= 0.00E+00
3209 T= 660. E= -.75848346E+03 F= -.76778310E+03 E0= -.76778310E+03 EK= 0.92996E+01 SP= 0.00E+00 SK= 0.00E+00
3210 T= 589. E= -.75750943E+03 F= -.76580434E+03 E0= -.76580434E+03 EK= 0.82949E+01 SP= 0.00E+00 SK= 0.00E+00
3211 T= 798. E= -.75645489E+03 F= -.76769286E+03 E0= -.76769286E+03 EK= 0.11238E+02 SP= 0.00E+00 SK= 0.00E+00
3212 T= 777. E= -.75771268E+03 F= -.76865429E+03 E0= -.76865429E+03 EK= 0.10942E+02 SP= 0.00E+00 SK= 0.00E+00
3213 T= 606. E= -.75924804E+03 F= -.76778061E+03 E0= -.76778061E+03 EK= 0.85326E+01 SP= 0.00E+00 SK= 0.00E+00
3214 T= 650. E= -.75981542E+03 F= -.76896683E+03 E0= -.76896683E+03 EK= 0.91514E+01 SP= 0.00E+00 SK= 0.00E+00
3215 T= 560. E= -.75986530E+03 F= -.76775501E+03 E0= -.76775501E+03 EK= 0.78897E+01 SP= 0.00E+00 SK= 0.00E+00
3216 T= 589. E= -.75963782E+03 F= -.76794234E+03 E0= -.76794234E+03 EK= 0.83045E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753902341586E+03 0.14119E+02 -0.55719E+03 2592 0.156E+02
DAV: 2 -0.773574775976E+03 -0.19672E+02 -0.19663E+02 3024 0.257E+01
DAV: 3 -0.773786922487E+03 -0.21215E+00 -0.21211E+00 3096 0.276E+00
DAV: 4 -0.773792848345E+03 -0.59259E-02 -0.59252E-02 3168 0.412E-01 0.141E+01
DAV: 5 -0.770162413660E+03 0.36304E+01 -0.43135E+00 3132 0.569E+00 0.754E+00
DAV: 6 -0.769426720395E+03 0.73569E+00 -0.61335E+00 3168 0.561E+00 0.257E+00
DAV: 7 -0.769422344643E+03 0.43758E-02 -0.11930E+00 3024 0.223E+00 0.226E+00
DAV: 8 -0.769406854215E+03 0.15490E-01 -0.12855E-01 3024 0.697E-01 0.143E+00
DAV: 9 -0.769409015047E+03 -0.21608E-02 -0.20292E-01 3240 0.597E-01 0.706E-01
DAV: 10 -0.769402394000E+03 0.66210E-02 -0.19771E-02 3276 0.463E-01 0.264E-01
DAV: 11 -0.769401934958E+03 0.45904E-03 -0.15759E-02 3204 0.330E-01 0.204E-01
DAV: 12 -0.769401735969E+03 0.19899E-03 -0.31277E-03 2880 0.130E-01 0.128E-01
DAV: 13 -0.769401475219E+03 0.26075E-03 -0.73092E-04 3168 0.650E-02 0.747E-02
DAV: 14 -0.769401230049E+03 0.24517E-03 -0.55993E-04 3276 0.103E-01 0.390E-02
DAV: 15 -0.769401197858E+03 0.32192E-04 -0.41402E-04 3456 0.667E-02 0.339E-02
DAV: 16 -0.769401191368E+03 0.64899E-05 -0.14783E-04 2880 0.273E-02 0.232E-02
DAV: 17 -0.769401183960E+03 0.74079E-05 -0.13358E-05 2160 0.871E-03
3217 T= 697. E= -.75958293E+03 F= -.76940118E+03 E0= -.76940947E+03 EK= 0.98183E+01 SP= 0.00E+00 SK= 0.00E+00
3218 T= 632. E= -.75847347E+03 F= -.76738185E+03 E0= -.76738185E+03 EK= 0.89084E+01 SP= 0.00E+00 SK= 0.00E+00
3219 T= 746. E= -.75796846E+03 F= -.76848095E+03 E0= -.76848095E+03 EK= 0.10512E+02 SP= 0.00E+00 SK= 0.00E+00
3220 T= 629. E= -.75774224E+03 F= -.76661009E+03 E0= -.76661009E+03 EK= 0.88679E+01 SP= 0.00E+00 SK= 0.00E+00
3221 T= 644. E= -.75805883E+03 F= -.76713734E+03 E0= -.76713734E+03 EK= 0.90785E+01 SP= 0.00E+00 SK= 0.00E+00
3222 T= 717. E= -.75861178E+03 F= -.76871522E+03 E0= -.76871522E+03 EK= 0.10103E+02 SP= 0.00E+00 SK= 0.00E+00
3223 T= 610. E= -.75956024E+03 F= -.76815124E+03 E0= -.76815124E+03 EK= 0.85910E+01 SP= 0.00E+00 SK= 0.00E+00
3224 T= 625. E= -.76024557E+03 F= -.76905148E+03 E0= -.76905148E+03 EK= 0.88059E+01 SP= 0.00E+00 SK= 0.00E+00
3225 T= 579. E= -.75993579E+03 F= -.76809066E+03 E0= -.76809066E+03 EK= 0.81549E+01 SP= 0.00E+00 SK= 0.00E+00
3226 T= 604. E= -.75978625E+03 F= -.76829705E+03 E0= -.76829705E+03 EK= 0.85108E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747048437348E+03 0.22353E+02 -0.66595E+03 2592 0.169E+02
DAV: 2 -0.773488539460E+03 -0.26440E+02 -0.26426E+02 3168 0.294E+01
DAV: 3 -0.773771657646E+03 -0.28312E+00 -0.28306E+00 3096 0.316E+00
DAV: 4 -0.773779197749E+03 -0.75401E-02 -0.75391E-02 3168 0.469E-01 0.162E+01
DAV: 5 -0.768846194540E+03 0.49330E+01 -0.58574E+00 3132 0.653E+00 0.838E+00
DAV: 6 -0.767872516037E+03 0.97368E+00 -0.71106E+00 3168 0.601E+00 0.273E+00
DAV: 7 -0.767878779903E+03 -0.62639E-02 -0.12672E+00 2952 0.241E+00 0.239E+00
DAV: 8 -0.767870414820E+03 0.83651E-02 -0.14103E-01 3168 0.799E-01 0.148E+00
DAV: 9 -0.767884384579E+03 -0.13970E-01 -0.26313E-01 2988 0.541E-01 0.200E+00
DAV: 10 -0.767863880754E+03 0.20504E-01 -0.37186E-01 3096 0.368E-01 0.657E-01
DAV: 11 -0.767861982642E+03 0.18981E-02 -0.17511E-02 3168 0.421E-01 0.366E-01
DAV: 12 -0.767861007573E+03 0.97507E-03 -0.11489E-02 3168 0.239E-01 0.260E-01
DAV: 13 -0.767860608282E+03 0.39929E-03 -0.10449E-03 3168 0.719E-02 0.168E-01
DAV: 14 -0.767860404805E+03 0.20348E-03 -0.18780E-03 3168 0.496E-02 0.163E-01
DAV: 15 -0.767860294636E+03 0.11017E-03 -0.22787E-04 2880 0.332E-02 0.547E-02
DAV: 16 -0.767860215950E+03 0.78685E-04 -0.31472E-04 3024 0.484E-02 0.710E-02
DAV: 17 -0.767860184982E+03 0.30969E-04 -0.15269E-04 3024 0.270E-02 0.219E-02
DAV: 18 -0.767860173727E+03 0.11255E-04 -0.39132E-05 2160 0.139E-02 0.225E-02
DAV: 19 -0.767860171047E+03 0.26794E-05 -0.26929E-05 2016 0.101E-02
3227 T= 580. E= -.75969257E+03 F= -.76786017E+03 E0= -.76787646E+03 EK= 0.81676E+01 SP= 0.00E+00 SK= 0.00E+00
3228 T= 660. E= -.75935574E+03 F= -.76865805E+03 E0= -.76865805E+03 EK= 0.93023E+01 SP= 0.00E+00 SK= 0.00E+00
3229 T= 651. E= -.75841443E+03 F= -.76759053E+03 E0= -.76759053E+03 EK= 0.91761E+01 SP= 0.00E+00 SK= 0.00E+00
3230 T= 720. E= -.75732858E+03 F= -.76746622E+03 E0= -.76746622E+03 EK= 0.10138E+02 SP= 0.00E+00 SK= 0.00E+00
3231 T= 737. E= -.75769308E+03 F= -.76808007E+03 E0= -.76808007E+03 EK= 0.10387E+02 SP= 0.00E+00 SK= 0.00E+00
3232 T= 683. E= -.75766727E+03 F= -.76729279E+03 E0= -.76729279E+03 EK= 0.96255E+01 SP= 0.00E+00 SK= 0.00E+00
3233 T= 747. E= -.75819847E+03 F= -.76872063E+03 E0= -.76872063E+03 EK= 0.10522E+02 SP= 0.00E+00 SK= 0.00E+00
3234 T= 726. E= -.75854956E+03 F= -.76877384E+03 E0= -.76877384E+03 EK= 0.10224E+02 SP= 0.00E+00 SK= 0.00E+00
3235 T= 684. E= -.75876531E+03 F= -.76840551E+03 E0= -.76840551E+03 EK= 0.96402E+01 SP= 0.00E+00 SK= 0.00E+00
3236 T= 717. E= -.75902587E+03 F= -.76912127E+03 E0= -.76912127E+03 EK= 0.10095E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.736098052734E+03 0.31762E+02 -0.86865E+03 2592 0.193E+02
DAV: 2 -0.774291974645E+03 -0.38194E+02 -0.38152E+02 3096 0.349E+01
DAV: 3 -0.774695149568E+03 -0.40317E+00 -0.40308E+00 3060 0.388E+00
DAV: 4 -0.774704768172E+03 -0.96186E-02 -0.96177E-02 3276 0.535E-01 0.164E+01
DAV: 5 -0.769477117279E+03 0.52277E+01 -0.81616E+00 3060 0.675E+00 0.867E+00
DAV: 6 -0.768318220630E+03 0.11589E+01 -0.74793E+00 2952 0.625E+00 0.305E+00
DAV: 7 -0.768356888505E+03 -0.38668E-01 -0.15349E+00 2988 0.246E+00 0.248E+00
DAV: 8 -0.768345604292E+03 0.11284E-01 -0.11733E-01 3168 0.738E-01 0.160E+00
DAV: 9 -0.768342367210E+03 0.32371E-02 -0.32565E-02 2880 0.461E-01 0.794E-01
DAV: 10 -0.768340414015E+03 0.19532E-02 -0.91202E-02 2916 0.423E-01 0.120E+00
DAV: 11 -0.768337461584E+03 0.29524E-02 -0.25835E-01 2988 0.256E-01 0.335E-01
DAV: 12 -0.768338064964E+03 -0.60338E-03 -0.34380E-03 3168 0.134E-01 0.348E-01
DAV: 13 -0.768335807297E+03 0.22577E-02 -0.12901E-03 3168 0.940E-02 0.340E-01
DAV: 14 -0.768334226280E+03 0.15810E-02 -0.45904E-03 3348 0.845E-02 0.620E-02
DAV: 15 -0.768334378719E+03 -0.15244E-03 -0.33288E-04 3168 0.429E-02 0.349E-02
DAV: 16 -0.768334429908E+03 -0.51189E-04 -0.50888E-04 3312 0.379E-02 0.121E-01
DAV: 17 -0.768334413208E+03 0.16700E-04 -0.15940E-03 2988 0.287E-02 0.107E-01
DAV: 18 -0.768334346329E+03 0.66880E-04 -0.25271E-04 2520 0.184E-02 0.313E-02
DAV: 19 -0.768334350208E+03 -0.38791E-05 -0.44286E-05 2268 0.938E-03
3237 T= 646. E= -.75923206E+03 F= -.76833435E+03 E0= -.76834868E+03 EK= 0.91023E+01 SP= 0.00E+00 SK= 0.00E+00
3238 T= 619. E= -.75980109E+03 F= -.76852833E+03 E0= -.76852833E+03 EK= 0.87272E+01 SP= 0.00E+00 SK= 0.00E+00
3239 T= 672. E= -.75989633E+03 F= -.76935933E+03 E0= -.76935933E+03 EK= 0.94630E+01 SP= 0.00E+00 SK= 0.00E+00
3240 T= 712. E= -.76011850E+03 F= -.77014399E+03 E0= -.77014399E+03 EK= 0.10025E+02 SP= 0.00E+00 SK= 0.00E+00
3241 T= 654. E= -.75890376E+03 F= -.76812499E+03 E0= -.76812499E+03 EK= 0.92212E+01 SP= 0.00E+00 SK= 0.00E+00
3242 T= 744. E= -.75873520E+03 F= -.76921274E+03 E0= -.76921274E+03 EK= 0.10478E+02 SP= 0.00E+00 SK= 0.00E+00
3243 T= 626. E= -.75898737E+03 F= -.76780305E+03 E0= -.76780305E+03 EK= 0.88157E+01 SP= 0.00E+00 SK= 0.00E+00
3244 T= 669. E= -.75902736E+03 F= -.76844937E+03 E0= -.76844937E+03 EK= 0.94220E+01 SP= 0.00E+00 SK= 0.00E+00
3245 T= 729. E= -.75883735E+03 F= -.76910412E+03 E0= -.76910412E+03 EK= 0.10267E+02 SP= 0.00E+00 SK= 0.00E+00
3246 T= 806. E= -.75974898E+03 F= -.77110021E+03 E0= -.77110021E+03 EK= 0.11351E+02 SP= 0.00E+00 SK= 0.00E+00
3247 T= 718. E= -.75612356E+03 F= -.76624495E+03 E0= -.76624495E+03 EK= 0.10121E+02 SP= 0.00E+00 SK= 0.00E+00
3248 T= 1204. E= -.75161152E+03 F= -.76856860E+03 E0= -.76856860E+03 EK= 0.16957E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.730615288385E+03 0.37719E+02 -0.93229E+03 2592 0.200E+02
DAV: 2 -0.774013846698E+03 -0.43399E+02 -0.43353E+02 2988 0.378E+01
DAV: 3 -0.774505499351E+03 -0.49165E+00 -0.49132E+00 3060 0.421E+00
DAV: 4 -0.774517703761E+03 -0.12204E-01 -0.12202E-01 3096 0.615E-01 0.165E+01
DAV: 5 -0.768342186871E+03 0.61755E+01 -0.88511E+00 3960 0.864E+00 0.892E+00
DAV: 6 -0.766843161811E+03 0.14990E+01 -0.76075E+00 3168 0.709E+00 0.311E+00
DAV: 7 -0.766947167777E+03 -0.10401E+00 -0.22922E+00 3132 0.298E+00 0.266E+00
DAV: 8 -0.766898340742E+03 0.48827E-01 -0.35803E-01 3096 0.891E-01 0.172E+00
DAV: 9 -0.766895359490E+03 0.29813E-02 -0.33953E-01 3024 0.599E-01 0.175E+00
DAV: 10 -0.766884463893E+03 0.10896E-01 -0.80042E-01 3312 0.722E-01 0.627E-01
DAV: 11 -0.766878543915E+03 0.59200E-02 -0.23104E-02 3204 0.459E-01 0.467E-01
DAV: 12 -0.766871085197E+03 0.74587E-02 -0.17799E-02 3276 0.407E-01 0.446E-01
DAV: 13 -0.766864492066E+03 0.65931E-02 -0.62092E-03 3096 0.231E-01 0.427E-01
DAV: 14 -0.766862096809E+03 0.23953E-02 -0.20437E-02 3384 0.185E-01 0.352E-01
DAV: 15 -0.766861162783E+03 0.93403E-03 -0.31346E-03 3132 0.149E-01 0.117E-01
DAV: 16 -0.766861061424E+03 0.10136E-03 -0.99756E-04 3420 0.149E-01 0.214E-01
DAV: 17 -0.766860740539E+03 0.32088E-03 -0.14758E-03 3168 0.759E-02 0.497E-02
DAV: 18 -0.766860916221E+03 -0.17568E-03 -0.18828E-04 2880 0.282E-02 0.109E-01
DAV: 19 -0.766860819949E+03 0.96272E-04 -0.53430E-05 2772 0.204E-02 0.544E-02
DAV: 20 -0.766860809663E+03 0.10286E-04 -0.11932E-04 2988 0.252E-02 0.296E-02
DAV: 21 -0.766860813608E+03 -0.39447E-05 -0.31692E-05 2268 0.149E-02
3249 T= 991. E= -.75289917E+03 F= -.76686081E+03 E0= -.76687386E+03 EK= 0.13962E+02 SP= 0.00E+00 SK= 0.00E+00
3250 T= 1050. E= -.74905159E+03 F= -.76384256E+03 E0= -.76384256E+03 EK= 0.14791E+02 SP= 0.00E+00 SK= 0.00E+00
3251 T= 1358. E= -.74463007E+03 F= -.76376361E+03 E0= -.76376361E+03 EK= 0.19134E+02 SP= 0.00E+00 SK= 0.00E+00
3252 T= 1254. E= -.74602928E+03 F= -.76369410E+03 E0= -.76369410E+03 EK= 0.17665E+02 SP= 0.00E+00 SK= 0.00E+00
3253 T= 1258. E= -.74780047E+03 F= -.76553116E+03 E0= -.76553116E+03 EK= 0.17731E+02 SP= 0.00E+00 SK= 0.00E+00
3254 T= 1237. E= -.74894541E+03 F= -.76637541E+03 E0= -.76637541E+03 EK= 0.17430E+02 SP= 0.00E+00 SK= 0.00E+00
3255 T= 1060. E= -.74717253E+03 F= -.76210706E+03 E0= -.76210706E+03 EK= 0.14935E+02 SP= 0.00E+00 SK= 0.00E+00
3256 T= 1351. E= -.74443837E+03 F= -.76347659E+03 E0= -.76347659E+03 EK= 0.19038E+02 SP= 0.00E+00 SK= 0.00E+00
3257 T= 1091. E= -.74681381E+03 F= -.76218458E+03 E0= -.76218458E+03 EK= 0.15371E+02 SP= 0.00E+00 SK= 0.00E+00
3258 T= 975. E= -.74859681E+03 F= -.76233904E+03 E0= -.76233904E+03 EK= 0.13742E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.735040272492E+03 0.31821E+02 -0.81586E+03 2808 0.187E+02
DAV: 2 -0.772392973594E+03 -0.37353E+02 -0.37262E+02 2988 0.348E+01
DAV: 3 -0.772852736030E+03 -0.45976E+00 -0.45966E+00 3168 0.399E+00
DAV: 4 -0.772860977140E+03 -0.82411E-02 -0.82402E-02 3132 0.507E-01 0.171E+01
DAV: 5 -0.764699391288E+03 0.81616E+01 -0.87479E+00 3816 0.111E+01 0.923E+00
DAV: 6 -0.762283240195E+03 0.24162E+01 -0.11041E+01 3168 0.107E+01 0.386E+00
DAV: 7 -0.762486584943E+03 -0.20334E+00 -0.61253E+00 3024 0.460E+00 0.105E+01
DAV: 8 -0.762226192666E+03 0.26039E+00 -0.37060E+00 2916 0.125E+00 0.365E+00
DAV: 9 -0.762140136935E+03 0.86056E-01 -0.29842E-01 3168 0.988E-01 0.305E+00
DAV: 10 -0.762147785139E+03 -0.76482E-02 -0.79241E-01 3168 0.117E+00 0.349E+00
DAV: 11 -0.762080728866E+03 0.67056E-01 -0.12873E-01 3168 0.103E+00 0.317E+00
DAV: 12 -0.762034050111E+03 0.46679E-01 -0.14203E-01 2880 0.606E-01 0.120E+00
DAV: 13 -0.762016022919E+03 0.18027E-01 -0.54796E-02 3060 0.553E-01 0.491E-01
DAV: 14 -0.762019052068E+03 -0.30291E-02 -0.40904E-02 3708 0.457E-01 0.700E-01
DAV: 15 -0.762013933830E+03 0.51182E-02 -0.23189E-02 3204 0.288E-01 0.464E-01
DAV: 16 -0.762012874785E+03 0.10590E-02 -0.16787E-02 3168 0.167E-01 0.311E-01
DAV: 17 -0.762011671018E+03 0.12038E-02 -0.37274E-03 3168 0.126E-01 0.120E-01
DAV: 18 -0.762011752916E+03 -0.81898E-04 -0.24665E-03 2952 0.801E-02 0.232E-01
DAV: 19 -0.762011264081E+03 0.48884E-03 -0.26620E-03 3204 0.805E-02 0.385E-02
DAV: 20 -0.762011396822E+03 -0.13274E-03 -0.37822E-04 3168 0.382E-02 0.561E-02
DAV: 21 -0.762011384158E+03 0.12664E-04 -0.92939E-05 2304 0.137E-02 0.357E-02
DAV: 22 -0.762011381829E+03 0.23288E-05 -0.11937E-04 2484 0.193E-02 0.308E-02
DAV: 23 -0.762011377287E+03 0.45420E-05 -0.87643E-05 2124 0.104E-02
3259 T= 906. E= -.74924185E+03 F= -.76201138E+03 E0= -.76202222E+03 EK= 0.12770E+02 SP= 0.00E+00 SK= 0.00E+00
3260 T= 909. E= -.75037083E+03 F= -.76317124E+03 E0= -.76317124E+03 EK= 0.12800E+02 SP= 0.00E+00 SK= 0.00E+00
3261 T= 819. E= -.75130683E+03 F= -.76284986E+03 E0= -.76284986E+03 EK= 0.11543E+02 SP= 0.00E+00 SK= 0.00E+00
3262 T= 834. E= -.75168029E+03 F= -.76343015E+03 E0= -.76343015E+03 EK= 0.11750E+02 SP= 0.00E+00 SK= 0.00E+00
3263 T= 893. E= -.75173757E+03 F= -.76432642E+03 E0= -.76432642E+03 EK= 0.12589E+02 SP= 0.00E+00 SK= 0.00E+00
3264 T= 778. E= -.75265419E+03 F= -.76361475E+03 E0= -.76361475E+03 EK= 0.10961E+02 SP= 0.00E+00 SK= 0.00E+00
3265 T= 720. E= -.75309380E+03 F= -.76323144E+03 E0= -.76323144E+03 EK= 0.10138E+02 SP= 0.00E+00 SK= 0.00E+00
3266 T= 748. E= -.75321432E+03 F= -.76375109E+03 E0= -.76375109E+03 EK= 0.10537E+02 SP= 0.00E+00 SK= 0.00E+00
3267 T= 812. E= -.75384685E+03 F= -.76528996E+03 E0= -.76528996E+03 EK= 0.11443E+02 SP= 0.00E+00 SK= 0.00E+00
3268 T= 824. E= -.75376021E+03 F= -.76536956E+03 E0= -.76536956E+03 EK= 0.11609E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.731842914426E+03 0.30168E+02 -0.88912E+03 2592 0.194E+02
DAV: 2 -0.772339173298E+03 -0.40496E+02 -0.40460E+02 3096 0.363E+01
DAV: 3 -0.772798921840E+03 -0.45975E+00 -0.45961E+00 3024 0.409E+00
DAV: 4 -0.772810523787E+03 -0.11602E-01 -0.11601E-01 3240 0.590E-01 0.175E+01
DAV: 5 -0.766003563905E+03 0.68070E+01 -0.82476E+00 3564 0.898E+00 0.930E+00
DAV: 6 -0.764483379974E+03 0.15202E+01 -0.83199E+00 3168 0.757E+00 0.342E+00
DAV: 7 -0.764498826341E+03 -0.15446E-01 -0.18621E+00 3096 0.311E+00 0.257E+00
DAV: 8 -0.764456135822E+03 0.42691E-01 -0.18691E-01 3168 0.932E-01 0.154E+00
DAV: 9 -0.764446684004E+03 0.94518E-02 -0.34952E-01 2988 0.909E-01 0.150E+00
DAV: 10 -0.764419548714E+03 0.27135E-01 -0.21758E-01 3132 0.529E-01 0.141E+00
DAV: 11 -0.764413203690E+03 0.63450E-02 -0.21679E-01 2880 0.261E-01 0.788E-01
DAV: 12 -0.764407318415E+03 0.58853E-02 -0.66296E-02 3312 0.443E-01 0.577E-01
DAV: 13 -0.764405529894E+03 0.17885E-02 -0.13480E-02 3132 0.243E-01 0.170E-01
DAV: 14 -0.764405860113E+03 -0.33022E-03 -0.52409E-03 3456 0.137E-01 0.363E-01
DAV: 15 -0.764404985595E+03 0.87452E-03 -0.44552E-03 2916 0.928E-02 0.103E-01
DAV: 16 -0.764405145719E+03 -0.16012E-03 -0.79956E-04 3204 0.726E-02 0.107E-01
DAV: 17 -0.764405107272E+03 0.38447E-04 -0.10108E-03 3132 0.389E-02 0.597E-02
DAV: 18 -0.764405117116E+03 -0.98447E-05 -0.18212E-04 2664 0.150E-02 0.278E-02
DAV: 19 -0.764405116353E+03 0.76368E-06 -0.54843E-05 2160 0.121E-02
3269 T= 844. E= -.75251329E+03 F= -.76440512E+03 E0= -.76442425E+03 EK= 0.11892E+02 SP= 0.00E+00 SK= 0.00E+00
3270 T= 790. E= -.75334209E+03 F= -.76447442E+03 E0= -.76447442E+03 EK= 0.11132E+02 SP= 0.00E+00 SK= 0.00E+00
3271 T= 701. E= -.75390454E+03 F= -.76377867E+03 E0= -.76377867E+03 EK= 0.98741E+01 SP= 0.00E+00 SK= 0.00E+00
3272 T= 660. E= -.75425194E+03 F= -.76355685E+03 E0= -.76355685E+03 EK= 0.93049E+01 SP= 0.00E+00 SK= 0.00E+00
3273 T= 669. E= -.75484570E+03 F= -.76426787E+03 E0= -.76426787E+03 EK= 0.94222E+01 SP= 0.00E+00 SK= 0.00E+00
3274 T= 723. E= -.75542313E+03 F= -.76560532E+03 E0= -.76560532E+03 EK= 0.10182E+02 SP= 0.00E+00 SK= 0.00E+00
3275 T= 700. E= -.75594329E+03 F= -.76580988E+03 E0= -.76580988E+03 EK= 0.98666E+01 SP= 0.00E+00 SK= 0.00E+00
3276 T= 748. E= -.75644050E+03 F= -.76698315E+03 E0= -.76698315E+03 EK= 0.10543E+02 SP= 0.00E+00 SK= 0.00E+00
3277 T= 720. E= -.75623999E+03 F= -.76638346E+03 E0= -.76638346E+03 EK= 0.10143E+02 SP= 0.00E+00 SK= 0.00E+00
3278 T= 628. E= -.75679255E+03 F= -.76564387E+03 E0= -.76564387E+03 EK= 0.88513E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.734995731138E+03 0.29409E+02 -0.78513E+03 2808 0.182E+02
DAV: 2 -0.770578841368E+03 -0.35583E+02 -0.35561E+02 3060 0.335E+01
DAV: 3 -0.770999538573E+03 -0.42070E+00 -0.42063E+00 3096 0.385E+00
DAV: 4 -0.771011331500E+03 -0.11793E-01 -0.11792E-01 3204 0.562E-01 0.161E+01
DAV: 5 -0.765985395622E+03 0.50259E+01 -0.71474E+00 3024 0.687E+00 0.855E+00
DAV: 6 -0.764820432695E+03 0.11650E+01 -0.62937E+00 3168 0.634E+00 0.320E+00
DAV: 7 -0.764896799714E+03 -0.76367E-01 -0.27023E+00 3024 0.270E+00 0.253E+00
DAV: 8 -0.764860163022E+03 0.36637E-01 -0.19115E-01 3060 0.884E-01 0.154E+00
DAV: 9 -0.764839145784E+03 0.21017E-01 -0.11315E-01 3024 0.713E-01 0.103E+00
DAV: 10 -0.764844619545E+03 -0.54738E-02 -0.32397E-01 3420 0.565E-01 0.129E+00
DAV: 11 -0.764823699820E+03 0.20920E-01 -0.30365E-02 3024 0.262E-01 0.446E-01
DAV: 12 -0.764823834888E+03 -0.13507E-03 -0.33649E-02 2880 0.278E-01 0.386E-01
DAV: 13 -0.764825942060E+03 -0.21072E-02 -0.67731E-02 3132 0.210E-01 0.725E-01
DAV: 14 -0.764822164295E+03 0.37778E-02 -0.23090E-02 3312 0.160E-01 0.245E-01
DAV: 15 -0.764822033821E+03 0.13047E-03 -0.80601E-03 3564 0.109E-01 0.938E-02
DAV: 16 -0.764822117411E+03 -0.83589E-04 -0.58561E-04 3024 0.535E-02 0.129E-01
DAV: 17 -0.764822013563E+03 0.10385E-03 -0.13084E-04 3276 0.456E-02 0.984E-02
DAV: 18 -0.764821950169E+03 0.63394E-04 -0.44253E-04 3276 0.354E-02 0.166E-02
DAV: 19 -0.764821970948E+03 -0.20779E-04 -0.60688E-05 2916 0.160E-02 0.173E-02
DAV: 20 -0.764821970186E+03 0.76264E-06 -0.30737E-06 1728 0.386E-03
3279 T= 601. E= -.75635836E+03 F= -.76482197E+03 E0= -.76483832E+03 EK= 0.84636E+01 SP= 0.00E+00 SK= 0.00E+00
3280 T= 654. E= -.75673208E+03 F= -.76594253E+03 E0= -.76594253E+03 EK= 0.92105E+01 SP= 0.00E+00 SK= 0.00E+00
3281 T= 683. E= -.75597485E+03 F= -.76559435E+03 E0= -.76559435E+03 EK= 0.96195E+01 SP= 0.00E+00 SK= 0.00E+00
3282 T= 781. E= -.75574325E+03 F= -.76674416E+03 E0= -.76674416E+03 EK= 0.11001E+02 SP= 0.00E+00 SK= 0.00E+00
3283 T= 687. E= -.75605656E+03 F= -.76573180E+03 E0= -.76573180E+03 EK= 0.96752E+01 SP= 0.00E+00 SK= 0.00E+00
3284 T= 629. E= -.75626779E+03 F= -.76512874E+03 E0= -.76512874E+03 EK= 0.88609E+01 SP= 0.00E+00 SK= 0.00E+00
3285 T= 623. E= -.75632081E+03 F= -.76509186E+03 E0= -.76509186E+03 EK= 0.87710E+01 SP= 0.00E+00 SK= 0.00E+00
3286 T= 631. E= -.75654787E+03 F= -.76544300E+03 E0= -.76544300E+03 EK= 0.88951E+01 SP= 0.00E+00 SK= 0.00E+00
3287 T= 620. E= -.75730227E+03 F= -.76604055E+03 E0= -.76604055E+03 EK= 0.87383E+01 SP= 0.00E+00 SK= 0.00E+00
3288 T= 619. E= -.75771903E+03 F= -.76644191E+03 E0= -.76644191E+03 EK= 0.87229E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.743312159731E+03 0.21510E+02 -0.70265E+03 2592 0.172E+02
DAV: 2 -0.772361209268E+03 -0.29049E+02 -0.29022E+02 3168 0.306E+01
DAV: 3 -0.772695125794E+03 -0.33392E+00 -0.33385E+00 3132 0.347E+00
DAV: 4 -0.772703930270E+03 -0.88045E-02 -0.88038E-02 3312 0.500E-01 0.162E+01
DAV: 5 -0.767811776758E+03 0.48922E+01 -0.59388E+00 3204 0.617E+00 0.854E+00
DAV: 6 -0.766693079610E+03 0.11187E+01 -0.62886E+00 3168 0.601E+00 0.250E+00
DAV: 7 -0.766751091659E+03 -0.58012E-01 -0.11840E+00 3096 0.246E+00 0.212E+00
DAV: 8 -0.766737245521E+03 0.13846E-01 -0.91943E-02 3168 0.682E-01 0.129E+00
DAV: 9 -0.766754827247E+03 -0.17582E-01 -0.44152E-01 3096 0.585E-01 0.117E+00
DAV: 10 -0.766729679615E+03 0.25148E-01 -0.28674E-02 3024 0.282E-01 0.837E-01
DAV: 11 -0.766731549119E+03 -0.18695E-02 -0.19902E-01 3456 0.341E-01 0.503E-01
DAV: 12 -0.766725488977E+03 0.60601E-02 -0.15773E-03 3060 0.255E-01 0.187E-01
DAV: 13 -0.766725464059E+03 0.24918E-04 -0.43795E-03 3168 0.160E-01 0.173E-01
DAV: 14 -0.766725441383E+03 0.22675E-04 -0.16363E-03 3204 0.809E-02 0.137E-01
DAV: 15 -0.766725349384E+03 0.91999E-04 -0.99690E-04 3276 0.528E-02 0.119E-01
DAV: 16 -0.766725242435E+03 0.10695E-03 -0.65910E-04 3312 0.612E-02 0.679E-02
DAV: 17 -0.766725211393E+03 0.31042E-04 -0.15605E-04 3240 0.325E-02 0.135E-02
DAV: 18 -0.766725217513E+03 -0.61195E-05 -0.45128E-05 3024 0.153E-02
3289 T= 616. E= -.75803915E+03 F= -.76672522E+03 E0= -.76673778E+03 EK= 0.86861E+01 SP= 0.00E+00 SK= 0.00E+00
3290 T= 585. E= -.75760107E+03 F= -.76584284E+03 E0= -.76584284E+03 EK= 0.82418E+01 SP= 0.00E+00 SK= 0.00E+00
3291 T= 594. E= -.75780844E+03 F= -.76617644E+03 E0= -.76617644E+03 EK= 0.83680E+01 SP= 0.00E+00 SK= 0.00E+00
3292 T= 562. E= -.75782247E+03 F= -.76573471E+03 E0= -.76573471E+03 EK= 0.79122E+01 SP= 0.00E+00 SK= 0.00E+00
3293 T= 566. E= -.75817450E+03 F= -.76614712E+03 E0= -.76614712E+03 EK= 0.79726E+01 SP= 0.00E+00 SK= 0.00E+00
3294 T= 606. E= -.75792168E+03 F= -.76645686E+03 E0= -.76645686E+03 EK= 0.85352E+01 SP= 0.00E+00 SK= 0.00E+00
3295 T= 620. E= -.75794935E+03 F= -.76668042E+03 E0= -.76668042E+03 EK= 0.87311E+01 SP= 0.00E+00 SK= 0.00E+00
3296 T= 653. E= -.75889471E+03 F= -.76809638E+03 E0= -.76809638E+03 EK= 0.92017E+01 SP= 0.00E+00 SK= 0.00E+00
3297 T= 654. E= -.75861790E+03 F= -.76783111E+03 E0= -.76783111E+03 EK= 0.92132E+01 SP= 0.00E+00 SK= 0.00E+00
3298 T= 673. E= -.75840340E+03 F= -.76788434E+03 E0= -.76788434E+03 EK= 0.94809E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739680476348E+03 0.27045E+02 -0.79282E+03 2664 0.184E+02
DAV: 2 -0.772359769566E+03 -0.32679E+02 -0.32658E+02 2952 0.328E+01
DAV: 3 -0.772737143208E+03 -0.37737E+00 -0.37728E+00 3204 0.370E+00
DAV: 4 -0.772745108567E+03 -0.79654E-02 -0.79642E-02 3096 0.501E-01 0.156E+01
DAV: 5 -0.767848687528E+03 0.48964E+01 -0.68310E+00 3024 0.642E+00 0.808E+00
DAV: 6 -0.766677040291E+03 0.11716E+01 -0.62163E+00 3168 0.575E+00 0.271E+00
DAV: 7 -0.766724237720E+03 -0.47197E-01 -0.12161E+00 2880 0.227E+00 0.231E+00
DAV: 8 -0.766720445925E+03 0.37918E-02 -0.39590E-01 3096 0.767E-01 0.157E+00
DAV: 9 -0.766725592841E+03 -0.51469E-02 -0.39200E-01 3204 0.706E-01 0.102E+00
DAV: 10 -0.766707637679E+03 0.17955E-01 -0.32809E-02 3096 0.421E-01 0.622E-01
DAV: 11 -0.766704357233E+03 0.32804E-02 -0.42933E-02 3492 0.285E-01 0.294E-01
DAV: 12 -0.766704695645E+03 -0.33841E-03 -0.18612E-02 3168 0.158E-01 0.289E-01
DAV: 13 -0.766703885882E+03 0.80976E-03 -0.86275E-03 3168 0.904E-02 0.156E-01
DAV: 14 -0.766703329631E+03 0.55625E-03 -0.13737E-03 3456 0.817E-02 0.925E-02
DAV: 15 -0.766703155476E+03 0.17416E-03 -0.28273E-04 3096 0.353E-02 0.933E-02
DAV: 16 -0.766703179073E+03 -0.23597E-04 -0.18491E-05 2160 0.838E-03 0.936E-02
DAV: 17 -0.766703757218E+03 -0.57814E-03 -0.56820E-04 3564 0.814E-02 0.883E-02
DAV: 18 -0.766704991706E+03 -0.12345E-02 -0.49537E-03 3708 0.273E-01 0.119E-01
DAV: 19 -0.766705348161E+03 -0.35646E-03 -0.16431E-03 2880 0.628E-02 0.117E-01
DAV: 20 -0.766705427204E+03 -0.79042E-04 -0.32112E-05 2880 0.145E-02 0.120E-01
DAV: 21 -0.766705449581E+03 -0.22377E-04 -0.46993E-05 2736 0.140E-02 0.123E-01
DAV: 22 -0.766705722782E+03 -0.27320E-03 -0.23519E-03 2916 0.903E-02 0.266E-01
DAV: 23 -0.766706011129E+03 -0.28835E-03 -0.18662E-03 3168 0.876E-02 0.350E-01
DAV: 24 -0.766705379029E+03 0.63210E-03 -0.64114E-04 2880 0.491E-02 0.260E-01
DAV: 25 -0.766705141279E+03 0.23775E-03 -0.14303E-04 3132 0.295E-02 0.232E-01
DAV: 26 -0.766705031807E+03 0.10947E-03 -0.36729E-05 2592 0.286E-02 0.239E-01
DAV: 27 -0.766705054719E+03 -0.22913E-04 -0.35327E-05 2952 0.142E-02 0.252E-01
DAV: 28 -0.766705108507E+03 -0.53787E-04 -0.58058E-06 1872 0.596E-03 0.256E-01
DAV: 29 -0.766705178012E+03 -0.69505E-04 -0.78845E-06 1980 0.845E-03 0.262E-01
DAV: 30 -0.766705217696E+03 -0.39684E-04 -0.54175E-06 1908 0.592E-03 0.267E-01
DAV: 31 -0.766705247409E+03 -0.29713E-04 -0.25421E-06 1728 0.378E-03 0.271E-01
DAV: 32 -0.766705294652E+03 -0.47243E-04 -0.34808E-06 2016 0.619E-03 0.274E-01
DAV: 33 -0.766705299123E+03 -0.44704E-05 -0.18233E-06 1728 0.264E-03
3299 T= 599. E= -.75827085E+03 F= -.76670530E+03 E0= -.76671962E+03 EK= 0.84345E+01 SP= 0.00E+00 SK= 0.00E+00
3300 T= 571. E= -.75954990E+03 F= -.76759042E+03 E0= -.76759042E+03 EK= 0.80405E+01 SP= 0.00E+00 SK= 0.00E+00
3301 T= 569. E= -.75999527E+03 F= -.76801218E+03 E0= -.76801218E+03 EK= 0.80169E+01 SP= 0.00E+00 SK= 0.00E+00
3302 T= 578. E= -.76071930E+03 F= -.76886466E+03 E0= -.76886466E+03 EK= 0.81454E+01 SP= 0.00E+00 SK= 0.00E+00
3303 T= 535. E= -.76158234E+03 F= -.76912621E+03 E0= -.76912621E+03 EK= 0.75439E+01 SP= 0.00E+00 SK= 0.00E+00
3304 T= 554. E= -.76149860E+03 F= -.76930943E+03 E0= -.76930943E+03 EK= 0.78108E+01 SP= 0.00E+00 SK= 0.00E+00
3305 T= 566. E= -.76115098E+03 F= -.76912608E+03 E0= -.76912608E+03 EK= 0.79751E+01 SP= 0.00E+00 SK= 0.00E+00
3306 T= 547. E= -.76129086E+03 F= -.76899947E+03 E0= -.76899947E+03 EK= 0.77086E+01 SP= 0.00E+00 SK= 0.00E+00
3307 T= 588. E= -.76102680E+03 F= -.76930854E+03 E0= -.76930854E+03 EK= 0.82817E+01 SP= 0.00E+00 SK= 0.00E+00
3308 T= 607. E= -.76100005E+03 F= -.76954773E+03 E0= -.76954773E+03 EK= 0.85477E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742499284653E+03 0.24206E+02 -0.72139E+03 2592 0.174E+02
DAV: 2 -0.774567898964E+03 -0.32069E+02 -0.32043E+02 3240 0.320E+01
DAV: 3 -0.774937034164E+03 -0.36914E+00 -0.36907E+00 3132 0.369E+00
DAV: 4 -0.774946427463E+03 -0.93933E-02 -0.93923E-02 3204 0.521E-01 0.161E+01
DAV: 5 -0.770286138495E+03 0.46603E+01 -0.57163E+00 3060 0.640E+00 0.855E+00
DAV: 6 -0.769196894300E+03 0.10892E+01 -0.55523E+00 3168 0.568E+00 0.253E+00
DAV: 7 -0.769275317556E+03 -0.78423E-01 -0.10826E+00 3132 0.246E+00 0.182E+00
DAV: 8 -0.769271574364E+03 0.37432E-02 -0.92472E-02 2952 0.678E-01 0.103E+00
DAV: 9 -0.769264075794E+03 0.74986E-02 -0.36698E-02 3168 0.504E-01 0.591E-01
DAV: 10 -0.769263106038E+03 0.96976E-03 -0.24791E-02 3348 0.338E-01 0.417E-01
DAV: 11 -0.769258706878E+03 0.43992E-02 -0.10759E-02 3348 0.291E-01 0.244E-01
DAV: 12 -0.769256971303E+03 0.17356E-02 -0.45309E-03 3168 0.156E-01 0.258E-01
DAV: 13 -0.769256772402E+03 0.19890E-03 -0.41972E-04 3024 0.404E-02 0.256E-01
DAV: 14 -0.769256765289E+03 0.71121E-05 -0.49623E-06 2160 0.450E-03
3309 T= 592. E= -.76091849E+03 F= -.76925677E+03 E0= -.76927741E+03 EK= 0.83383E+01 SP= 0.00E+00 SK= 0.00E+00
3310 T= 580. E= -.76130615E+03 F= -.76947748E+03 E0= -.76947748E+03 EK= 0.81713E+01 SP= 0.00E+00 SK= 0.00E+00
3311 T= 519. E= -.76187806E+03 F= -.76919076E+03 E0= -.76919076E+03 EK= 0.73127E+01 SP= 0.00E+00 SK= 0.00E+00
3312 T= 500. E= -.76200859E+03 F= -.76905656E+03 E0= -.76905656E+03 EK= 0.70480E+01 SP= 0.00E+00 SK= 0.00E+00
3313 T= 505. E= -.76198962E+03 F= -.76910360E+03 E0= -.76910360E+03 EK= 0.71140E+01 SP= 0.00E+00 SK= 0.00E+00
3314 T= 570. E= -.76201599E+03 F= -.77004571E+03 E0= -.77004571E+03 EK= 0.80297E+01 SP= 0.00E+00 SK= 0.00E+00
3315 T= 585. E= -.76121032E+03 F= -.76945148E+03 E0= -.76945148E+03 EK= 0.82412E+01 SP= 0.00E+00 SK= 0.00E+00
3316 T= 600. E= -.76140239E+03 F= -.76985220E+03 E0= -.76985220E+03 EK= 0.84498E+01 SP= 0.00E+00 SK= 0.00E+00
3317 T= 557. E= -.76143342E+03 F= -.76927755E+03 E0= -.76927755E+03 EK= 0.78441E+01 SP= 0.00E+00 SK= 0.00E+00
3318 T= 516. E= -.76161311E+03 F= -.76888230E+03 E0= -.76888230E+03 EK= 0.72692E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742899583571E+03 0.26357E+02 -0.73534E+03 2592 0.176E+02
DAV: 2 -0.773391720308E+03 -0.30492E+02 -0.30475E+02 2988 0.314E+01
DAV: 3 -0.773748196122E+03 -0.35648E+00 -0.35640E+00 3096 0.358E+00
DAV: 4 -0.773757427563E+03 -0.92314E-02 -0.92302E-02 3096 0.523E-01 0.159E+01
DAV: 5 -0.769018143728E+03 0.47393E+01 -0.58858E+00 3024 0.684E+00 0.828E+00
DAV: 6 -0.767971031106E+03 0.10471E+01 -0.65001E+00 3024 0.619E+00 0.255E+00
DAV: 7 -0.768007502865E+03 -0.36472E-01 -0.12008E+00 3168 0.271E+00 0.212E+00
DAV: 8 -0.768002010664E+03 0.54922E-02 -0.13429E-01 3168 0.794E-01 0.106E+00
DAV: 9 -0.767992450817E+03 0.95598E-02 -0.26990E-02 3168 0.450E-01 0.490E-01
DAV: 10 -0.767987923165E+03 0.45277E-02 -0.11630E-02 3384 0.479E-01 0.179E-01
DAV: 11 -0.767988055733E+03 -0.13257E-03 -0.11253E-02 3132 0.255E-01 0.154E-01
DAV: 12 -0.767987831039E+03 0.22469E-03 -0.96553E-04 3168 0.740E-02 0.111E-01
DAV: 13 -0.767987506729E+03 0.32431E-03 -0.56997E-04 3168 0.822E-02 0.421E-02
DAV: 14 -0.767987373405E+03 0.13332E-03 -0.50568E-04 3204 0.102E-01 0.533E-02
DAV: 15 -0.767987366219E+03 0.71860E-05 -0.34440E-04 3060 0.442E-02 0.217E-02
DAV: 16 -0.767987366660E+03 -0.44159E-06 -0.52377E-05 3132 0.155E-02
3319 T= 517. E= -.76070674E+03 F= -.76798737E+03 E0= -.76799128E+03 EK= 0.72806E+01 SP= 0.00E+00 SK= 0.00E+00
3320 T= 540. E= -.76070971E+03 F= -.76831285E+03 E0= -.76831285E+03 EK= 0.76031E+01 SP= 0.00E+00 SK= 0.00E+00
3321 T= 532. E= -.76120625E+03 F= -.76869712E+03 E0= -.76869712E+03 EK= 0.74909E+01 SP= 0.00E+00 SK= 0.00E+00
3322 T= 502. E= -.76127278E+03 F= -.76834488E+03 E0= -.76834488E+03 EK= 0.70721E+01 SP= 0.00E+00 SK= 0.00E+00
3323 T= 505. E= -.76138544E+03 F= -.76850499E+03 E0= -.76850499E+03 EK= 0.71196E+01 SP= 0.00E+00 SK= 0.00E+00
3324 T= 545. E= -.76107620E+03 F= -.76874822E+03 E0= -.76874822E+03 EK= 0.76720E+01 SP= 0.00E+00 SK= 0.00E+00
3325 T= 547. E= -.76116658E+03 F= -.76887685E+03 E0= -.76887685E+03 EK= 0.77103E+01 SP= 0.00E+00 SK= 0.00E+00
3326 T= 556. E= -.76135786E+03 F= -.76919859E+03 E0= -.76919859E+03 EK= 0.78407E+01 SP= 0.00E+00 SK= 0.00E+00
3327 T= 537. E= -.76126027E+03 F= -.76882862E+03 E0= -.76882862E+03 EK= 0.75684E+01 SP= 0.00E+00 SK= 0.00E+00
3328 T= 548. E= -.76113473E+03 F= -.76886229E+03 E0= -.76886229E+03 EK= 0.77276E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749103983048E+03 0.18883E+02 -0.64639E+03 2592 0.166E+02
DAV: 2 -0.773532093997E+03 -0.24428E+02 -0.24416E+02 3168 0.285E+01
DAV: 3 -0.773797054103E+03 -0.26496E+00 -0.26491E+00 3168 0.309E+00
DAV: 4 -0.773804185479E+03 -0.71314E-02 -0.71304E-02 3168 0.458E-01 0.155E+01
DAV: 5 -0.769187211833E+03 0.46170E+01 -0.60027E+00 3060 0.668E+00 0.808E+00
DAV: 6 -0.768198280557E+03 0.98893E+00 -0.60089E+00 3168 0.614E+00 0.254E+00
DAV: 7 -0.768243438988E+03 -0.45158E-01 -0.12230E+00 3168 0.268E+00 0.222E+00
DAV: 8 -0.768235685149E+03 0.77538E-02 -0.11429E-01 3132 0.755E-01 0.114E+00
DAV: 9 -0.768223768903E+03 0.11916E-01 -0.35673E-02 3168 0.480E-01 0.471E-01
DAV: 10 -0.768220080643E+03 0.36883E-02 -0.10151E-02 3420 0.455E-01 0.219E-01
DAV: 11 -0.768220079808E+03 0.83471E-06 -0.12673E-02 3168 0.292E-01 0.177E-01
DAV: 12 -0.768219838252E+03 0.24156E-03 -0.14829E-03 3168 0.896E-02 0.115E-01
DAV: 13 -0.768219582928E+03 0.25532E-03 -0.35042E-04 3168 0.688E-02 0.533E-02
DAV: 14 -0.768219383655E+03 0.19927E-03 -0.59900E-04 3204 0.128E-01 0.534E-02
DAV: 15 -0.768219394617E+03 -0.10962E-04 -0.41230E-04 3132 0.437E-02 0.284E-02
DAV: 16 -0.768219388324E+03 0.62934E-05 -0.64328E-05 3168 0.200E-02
3329 T= 535. E= -.76067888E+03 F= -.76821939E+03 E0= -.76822331E+03 EK= 0.75405E+01 SP= 0.00E+00 SK= 0.00E+00
3330 T= 507. E= -.76149393E+03 F= -.76863461E+03 E0= -.76863461E+03 EK= 0.71407E+01 SP= 0.00E+00 SK= 0.00E+00
3331 T= 557. E= -.76117164E+03 F= -.76902150E+03 E0= -.76902150E+03 EK= 0.78499E+01 SP= 0.00E+00 SK= 0.00E+00
3332 T= 543. E= -.76125426E+03 F= -.76889932E+03 E0= -.76889932E+03 EK= 0.76451E+01 SP= 0.00E+00 SK= 0.00E+00
3333 T= 559. E= -.76133266E+03 F= -.76920885E+03 E0= -.76920885E+03 EK= 0.78762E+01 SP= 0.00E+00 SK= 0.00E+00
3334 T= 579. E= -.76136691E+03 F= -.76952679E+03 E0= -.76952679E+03 EK= 0.81599E+01 SP= 0.00E+00 SK= 0.00E+00
3335 T= 584. E= -.76161935E+03 F= -.76985039E+03 E0= -.76985039E+03 EK= 0.82310E+01 SP= 0.00E+00 SK= 0.00E+00
3336 T= 614. E= -.76159881E+03 F= -.77025303E+03 E0= -.77025303E+03 EK= 0.86542E+01 SP= 0.00E+00 SK= 0.00E+00
3337 T= 621. E= -.76171525E+03 F= -.77046668E+03 E0= -.77046668E+03 EK= 0.87514E+01 SP= 0.00E+00 SK= 0.00E+00
3338 T= 581. E= -.76243749E+03 F= -.77062759E+03 E0= -.77062759E+03 EK= 0.81901E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746988841035E+03 0.21231E+02 -0.69637E+03 2592 0.172E+02
DAV: 2 -0.774703957111E+03 -0.27715E+02 -0.27699E+02 3096 0.300E+01
DAV: 3 -0.775005601178E+03 -0.30164E+00 -0.30159E+00 3168 0.330E+00
DAV: 4 -0.775013376363E+03 -0.77752E-02 -0.77743E-02 3132 0.485E-01 0.155E+01
DAV: 5 -0.770479624578E+03 0.45338E+01 -0.57867E+00 3096 0.635E+00 0.805E+00
DAV: 6 -0.769503141223E+03 0.97648E+00 -0.61702E+00 3168 0.587E+00 0.244E+00
DAV: 7 -0.769534553595E+03 -0.31412E-01 -0.11252E+00 3168 0.256E+00 0.203E+00
DAV: 8 -0.769532773713E+03 0.17799E-02 -0.11637E-01 3168 0.768E-01 0.902E-01
DAV: 9 -0.769520712054E+03 0.12062E-01 -0.33973E-02 3168 0.495E-01 0.330E-01
DAV: 10 -0.769518771643E+03 0.19404E-02 -0.10550E-02 3456 0.367E-01 0.163E-01
DAV: 11 -0.769518876266E+03 -0.10462E-03 -0.63634E-03 3168 0.190E-01 0.143E-01
DAV: 12 -0.769518603776E+03 0.27249E-03 -0.77493E-04 3168 0.613E-02 0.815E-02
DAV: 13 -0.769518261754E+03 0.34202E-03 -0.87771E-04 3168 0.118E-01 0.484E-02
DAV: 14 -0.769518186378E+03 0.75376E-04 -0.40188E-04 3456 0.752E-02 0.419E-02
DAV: 15 -0.769518184435E+03 0.19431E-05 -0.34490E-04 3096 0.443E-02 0.165E-02
DAV: 16 -0.769518178981E+03 0.54545E-05 -0.20246E-05 2412 0.124E-02
3339 T= 564. E= -.76156797E+03 F= -.76951818E+03 E0= -.76952265E+03 EK= 0.79502E+01 SP= 0.00E+00 SK= 0.00E+00
3340 T= 565. E= -.76157747E+03 F= -.76953997E+03 E0= -.76953997E+03 EK= 0.79625E+01 SP= 0.00E+00 SK= 0.00E+00
3341 T= 575. E= -.76127705E+03 F= -.76938011E+03 E0= -.76938011E+03 EK= 0.81031E+01 SP= 0.00E+00 SK= 0.00E+00
3342 T= 607. E= -.76089559E+03 F= -.76945044E+03 E0= -.76945044E+03 EK= 0.85548E+01 SP= 0.00E+00 SK= 0.00E+00
3343 T= 643. E= -.76120884E+03 F= -.77027260E+03 E0= -.77027260E+03 EK= 0.90638E+01 SP= 0.00E+00 SK= 0.00E+00
3344 T= 635. E= -.76117931E+03 F= -.77011963E+03 E0= -.77011963E+03 EK= 0.89403E+01 SP= 0.00E+00 SK= 0.00E+00
3345 T= 678. E= -.76073632E+03 F= -.77029260E+03 E0= -.77029260E+03 EK= 0.95563E+01 SP= 0.00E+00 SK= 0.00E+00
3346 T= 636. E= -.76093724E+03 F= -.76990098E+03 E0= -.76990098E+03 EK= 0.89637E+01 SP= 0.00E+00 SK= 0.00E+00
3347 T= 570. E= -.76130941E+03 F= -.76933640E+03 E0= -.76933640E+03 EK= 0.80270E+01 SP= 0.00E+00 SK= 0.00E+00
3348 T= 545. E= -.76177731E+03 F= -.76945034E+03 E0= -.76945034E+03 EK= 0.76730E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745004623020E+03 0.24514E+02 -0.74878E+03 2592 0.178E+02
DAV: 2 -0.775386186111E+03 -0.30382E+02 -0.30359E+02 3204 0.315E+01
DAV: 3 -0.775696532244E+03 -0.31035E+00 -0.31027E+00 3132 0.337E+00
DAV: 4 -0.775704486568E+03 -0.79543E-02 -0.79531E-02 3204 0.486E-01 0.163E+01
DAV: 5 -0.770059626638E+03 0.56449E+01 -0.63454E+00 3096 0.725E+00 0.867E+00
DAV: 6 -0.768746264661E+03 0.13134E+01 -0.79451E+00 3168 0.738E+00 0.254E+00
DAV: 7 -0.768831165508E+03 -0.84901E-01 -0.16691E+00 3168 0.291E+00 0.228E+00
DAV: 8 -0.768819089598E+03 0.12076E-01 -0.11389E-01 3132 0.735E-01 0.140E+00
DAV: 9 -0.768808897537E+03 0.10192E-01 -0.60968E-02 3168 0.557E-01 0.630E-01
DAV: 10 -0.768802301823E+03 0.65957E-02 -0.16237E-02 3456 0.469E-01 0.394E-01
DAV: 11 -0.768794142565E+03 0.81593E-02 -0.13579E-02 2880 0.255E-01 0.548E-01
DAV: 12 -0.768803306610E+03 -0.91640E-02 -0.16375E-02 3312 0.250E-01 0.213E-01
DAV: 13 -0.768804464594E+03 -0.11580E-02 -0.39988E-03 3024 0.130E-01 0.165E-01
DAV: 14 -0.768805016239E+03 -0.55164E-03 -0.11910E-03 3132 0.959E-02 0.133E-01
DAV: 15 -0.768806137865E+03 -0.11216E-02 -0.15727E-03 3528 0.126E-01 0.154E-01
DAV: 16 -0.768808002604E+03 -0.18647E-02 -0.20031E-03 3528 0.134E-01 0.223E-01
DAV: 17 -0.768806536765E+03 0.14658E-02 -0.12742E-03 3168 0.921E-02 0.187E-01
DAV: 18 -0.768805783605E+03 0.75316E-03 -0.65598E-04 3348 0.659E-02 0.150E-01
DAV: 19 -0.768804199952E+03 0.15837E-02 -0.27701E-03 3888 0.171E-01 0.115E-01
DAV: 20 -0.768801595755E+03 0.26042E-02 -0.31791E-03 3492 0.156E-01 0.354E-01
DAV: 21 -0.768803588417E+03 -0.19927E-02 -0.16899E-03 3096 0.104E-01 0.131E-01
DAV: 22 -0.768804180224E+03 -0.59181E-03 -0.49497E-04 3312 0.534E-02 0.101E-01
DAV: 23 -0.768804577467E+03 -0.39724E-03 -0.26040E-04 3600 0.500E-02 0.900E-02
DAV: 24 -0.768805303292E+03 -0.72582E-03 -0.66175E-04 3852 0.852E-02 0.106E-01
DAV: 25 -0.768805950225E+03 -0.64693E-03 -0.56613E-04 3132 0.680E-02 0.133E-01
DAV: 26 -0.768806211193E+03 -0.26097E-03 -0.18008E-04 3060 0.311E-02 0.150E-01
DAV: 27 -0.768806203576E+03 0.76167E-05 -0.77425E-06 2160 0.469E-03
3349 T= 516. E= -.76154160E+03 F= -.76880620E+03 E0= -.76881020E+03 EK= 0.72646E+01 SP= 0.00E+00 SK= 0.00E+00
3350 T= 536. E= -.76122581E+03 F= -.76878134E+03 E0= -.76878134E+03 EK= 0.75555E+01 SP= 0.00E+00 SK= 0.00E+00
3351 T= 610. E= -.76029872E+03 F= -.76889106E+03 E0= -.76889106E+03 EK= 0.85923E+01 SP= 0.00E+00 SK= 0.00E+00
3352 T= 555. E= -.76052157E+03 F= -.76833712E+03 E0= -.76833712E+03 EK= 0.78156E+01 SP= 0.00E+00 SK= 0.00E+00
3353 T= 527. E= -.76077022E+03 F= -.76818950E+03 E0= -.76818950E+03 EK= 0.74193E+01 SP= 0.00E+00 SK= 0.00E+00
3354 T= 531. E= -.76053691E+03 F= -.76801457E+03 E0= -.76801457E+03 EK= 0.74777E+01 SP= 0.00E+00 SK= 0.00E+00
3355 T= 587. E= -.76088585E+03 F= -.76915132E+03 E0= -.76915132E+03 EK= 0.82655E+01 SP= 0.00E+00 SK= 0.00E+00
3356 T= 584. E= -.76065669E+03 F= -.76888593E+03 E0= -.76888593E+03 EK= 0.82292E+01 SP= 0.00E+00 SK= 0.00E+00
3357 T= 640. E= -.76131215E+03 F= -.77032824E+03 E0= -.77032824E+03 EK= 0.90161E+01 SP= 0.00E+00 SK= 0.00E+00
3358 T= 627. E= -.75860312E+03 F= -.76743581E+03 E0= -.76743581E+03 EK= 0.88327E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752806181183E+03 0.16000E+02 -0.57166E+03 2736 0.157E+02
DAV: 2 -0.773824243537E+03 -0.21018E+02 -0.21006E+02 2916 0.263E+01
DAV: 3 -0.774065445355E+03 -0.24120E+00 -0.24115E+00 3132 0.294E+00
DAV: 4 -0.774071871689E+03 -0.64263E-02 -0.64256E-02 3060 0.431E-01 0.143E+01
DAV: 5 -0.769910948682E+03 0.41609E+01 -0.50525E+00 3060 0.625E+00 0.749E+00
DAV: 6 -0.768999721795E+03 0.91123E+00 -0.56081E+00 3168 0.611E+00 0.233E+00
DAV: 7 -0.769056741540E+03 -0.57020E-01 -0.12914E+00 3168 0.268E+00 0.213E+00
DAV: 8 -0.769059144410E+03 -0.24029E-02 -0.27784E-01 2988 0.760E-01 0.165E+00
DAV: 9 -0.769049309533E+03 0.98349E-02 -0.42399E-01 3276 0.466E-01 0.111E+00
DAV: 10 -0.769040637825E+03 0.86717E-02 -0.30247E-02 3132 0.432E-01 0.525E-01
DAV: 11 -0.769035626904E+03 0.50109E-02 -0.10338E-02 3384 0.391E-01 0.436E-01
DAV: 12 -0.769029743875E+03 0.58830E-02 -0.10246E-02 2952 0.259E-01 0.345E-01
DAV: 13 -0.769028290529E+03 0.14533E-02 -0.44288E-03 3060 0.981E-02 0.144E-01
DAV: 14 -0.769027858970E+03 0.43156E-03 -0.10499E-03 3168 0.803E-02 0.558E-02
DAV: 15 -0.769027967865E+03 -0.10890E-03 -0.31340E-03 3312 0.120E-01 0.174E-01
DAV: 16 -0.769027697788E+03 0.27008E-03 -0.40185E-03 2988 0.650E-02 0.508E-02
DAV: 17 -0.769027733921E+03 -0.36133E-04 -0.11876E-04 3096 0.248E-02 0.691E-02
DAV: 18 -0.769027686393E+03 0.47528E-04 -0.10487E-04 2304 0.136E-02 0.288E-02
DAV: 19 -0.769027680393E+03 0.60007E-05 -0.57318E-05 1980 0.104E-02
3359 T= 982. E= -.75518650E+03 F= -.76902768E+03 E0= -.76903965E+03 EK= 0.13841E+02 SP= 0.00E+00 SK= 0.00E+00
3360 T= 881. E= -.75806266E+03 F= -.77047139E+03 E0= -.77047139E+03 EK= 0.12409E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.768100173847E+03 0.92751E+00 -0.65840E+02 2592 0.529E+01
DAV: 2 -0.770465423651E+03 -0.23652E+01 -0.23631E+01 2916 0.867E+00
DAV: 3 -0.770491748499E+03 -0.26325E-01 -0.26322E-01 3060 0.931E-01
DAV: 4 -0.770492489797E+03 -0.74130E-03 -0.74127E-03 3060 0.140E-01 0.787E+00
DAV: 5 -0.769037832315E+03 0.14547E+01 -0.30103E+00 3816 0.524E+00 0.416E+00
DAV: 6 -0.768785476241E+03 0.25236E+00 -0.15742E+00 3132 0.320E+00 0.207E+00
DAV: 7 -0.768770770967E+03 0.14705E-01 -0.34804E-01 3024 0.135E+00 0.119E+00
DAV: 8 -0.768767749914E+03 0.30211E-02 -0.34921E-01 3024 0.686E-01 0.816E-01
DAV: 9 -0.768749230534E+03 0.18519E-01 -0.54872E-02 3456 0.513E-01 0.337E-01
DAV: 10 -0.768746903506E+03 0.23270E-02 -0.80291E-03 3168 0.266E-01 0.150E-01
DAV: 11 -0.768745942621E+03 0.96088E-03 -0.29312E-03 3204 0.215E-01 0.713E-02
DAV: 12 -0.768745863468E+03 0.79153E-04 -0.20348E-03 3204 0.123E-01 0.779E-02
DAV: 13 -0.768745763395E+03 0.10007E-03 -0.22294E-04 3168 0.392E-02 0.506E-02
DAV: 14 -0.768745703848E+03 0.59546E-04 -0.48183E-04 3204 0.539E-02 0.642E-02
DAV: 15 -0.768745690397E+03 0.13452E-04 -0.92001E-04 3168 0.321E-02 0.550E-02
DAV: 16 -0.768745669319E+03 0.21077E-04 -0.21565E-04 2808 0.133E-02 0.938E-03
DAV: 17 -0.768745671096E+03 -0.17771E-05 -0.11714E-05 1872 0.581E-03
3361 T= 761. E= -.75802094E+03 F= -.76874567E+03 E0= -.76875573E+03 EK= 0.10725E+02 SP= 0.00E+00 SK= 0.00E+00
3362 T= 578. E= -.75922167E+03 F= -.76736467E+03 E0= -.76736467E+03 EK= 0.81430E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.766709097067E+03 0.20366E+01 -0.58959E+02 2700 0.504E+01
DAV: 2 -0.768329067528E+03 -0.16200E+01 -0.16196E+01 3024 0.752E+00
DAV: 3 -0.768346124335E+03 -0.17057E-01 -0.17056E-01 3060 0.767E-01
DAV: 4 -0.768346663782E+03 -0.53945E-03 -0.53943E-03 3204 0.122E-01 0.665E+00
DAV: 5 -0.767642877649E+03 0.70379E+00 -0.14485E+00 3024 0.297E+00 0.344E+00
DAV: 6 -0.767547854298E+03 0.95023E-01 -0.88135E-01 2988 0.205E+00 0.156E+00
DAV: 7 -0.767543261013E+03 0.45933E-02 -0.45612E-01 3060 0.945E-01 0.944E-01
DAV: 8 -0.767538813784E+03 0.44472E-02 -0.23897E-02 3240 0.343E-01 0.591E-01
DAV: 9 -0.767535343774E+03 0.34700E-02 -0.71808E-02 3096 0.336E-01 0.620E-01
DAV: 10 -0.767532432650E+03 0.29111E-02 -0.44439E-02 3060 0.188E-01 0.196E-01
DAV: 11 -0.767532090856E+03 0.34179E-03 -0.65782E-03 3132 0.111E-01 0.144E-01
DAV: 12 -0.767531880044E+03 0.21081E-03 -0.17451E-03 3096 0.710E-02 0.422E-02
DAV: 13 -0.767531862905E+03 0.17139E-04 -0.17113E-04 3168 0.403E-02 0.418E-02
DAV: 14 -0.767531817596E+03 0.45309E-04 -0.27344E-04 3348 0.441E-02 0.239E-02
DAV: 15 -0.767531807305E+03 0.10290E-04 -0.70999E-05 3024 0.248E-02 0.905E-03
DAV: 16 -0.767531807141E+03 0.16490E-06 -0.20928E-05 1872 0.119E-02
3363 T= 566. E= -.75955210E+03 F= -.76753181E+03 E0= -.76754020E+03 EK= 0.79797E+01 SP= 0.00E+00 SK= 0.00E+00
3364 T= 670. E= -.76021398E+03 F= -.76965432E+03 E0= -.76965432E+03 EK= 0.94403E+01 SP= 0.00E+00 SK= 0.00E+00
3365 T= 744. E= -.76071093E+03 F= -.77119609E+03 E0= -.77119609E+03 EK= 0.10485E+02 SP= 0.00E+00 SK= 0.00E+00
3366 T= 676. E= -.75974352E+03 F= -.76927082E+03 E0= -.76927082E+03 EK= 0.95273E+01 SP= 0.00E+00 SK= 0.00E+00
3367 T= 705. E= -.76001867E+03 F= -.76994546E+03 E0= -.76994546E+03 EK= 0.99268E+01 SP= 0.00E+00 SK= 0.00E+00
3368 T= 599. E= -.75956327E+03 F= -.76800839E+03 E0= -.76800839E+03 EK= 0.84451E+01 SP= 0.00E+00 SK= 0.00E+00
3369 T= 605. E= -.76052964E+03 F= -.76905099E+03 E0= -.76905099E+03 EK= 0.85213E+01 SP= 0.00E+00 SK= 0.00E+00
3370 T= 583. E= -.76058168E+03 F= -.76879682E+03 E0= -.76879682E+03 EK= 0.82151E+01 SP= 0.00E+00 SK= 0.00E+00
3371 T= 594. E= -.76006423E+03 F= -.76843234E+03 E0= -.76843234E+03 EK= 0.83681E+01 SP= 0.00E+00 SK= 0.00E+00
3372 T= 757. E= -.75820634E+03 F= -.76887334E+03 E0= -.76887334E+03 EK= 0.10667E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.737898244365E+03 0.29634E+02 -0.80064E+03 2880 0.184E+02
DAV: 2 -0.773087349710E+03 -0.35189E+02 -0.35176E+02 2880 0.334E+01
DAV: 3 -0.773525874917E+03 -0.43853E+00 -0.43845E+00 3168 0.393E+00
DAV: 4 -0.773536005306E+03 -0.10130E-01 -0.10129E-01 3024 0.552E-01 0.156E+01
DAV: 5 -0.768769049058E+03 0.47670E+01 -0.57548E+00 3024 0.646E+00 0.827E+00
DAV: 6 -0.767690499075E+03 0.10785E+01 -0.61079E+00 3168 0.586E+00 0.246E+00
DAV: 7 -0.767736326472E+03 -0.45827E-01 -0.11459E+00 3168 0.252E+00 0.200E+00
DAV: 8 -0.767732095562E+03 0.42309E-02 -0.92739E-02 3168 0.665E-01 0.108E+00
DAV: 9 -0.767724750537E+03 0.73450E-02 -0.28312E-02 3168 0.453E-01 0.488E-01
DAV: 10 -0.767722199375E+03 0.25512E-02 -0.92874E-03 3348 0.358E-01 0.184E-01
DAV: 11 -0.767722037906E+03 0.16147E-03 -0.78394E-03 3168 0.221E-01 0.130E-01
DAV: 12 -0.767721900381E+03 0.13753E-03 -0.77822E-04 3168 0.714E-02 0.831E-02
DAV: 13 -0.767721719402E+03 0.18098E-03 -0.30709E-04 3312 0.694E-02 0.338E-02
DAV: 14 -0.767721637591E+03 0.81811E-04 -0.26323E-04 3276 0.728E-02 0.287E-02
DAV: 15 -0.767721644606E+03 -0.70153E-05 -0.18890E-04 3060 0.309E-02 0.151E-02
DAV: 16 -0.767721643148E+03 0.14588E-05 -0.16425E-05 2160 0.965E-03
3373 T= 759. E= -.75703214E+03 F= -.76772164E+03 E0= -.76772552E+03 EK= 0.10690E+02 SP= 0.00E+00 SK= 0.00E+00
3374 T= 770. E= -.75856495E+03 F= -.76941271E+03 E0= -.76941271E+03 EK= 0.10848E+02 SP= 0.00E+00 SK= 0.00E+00
3375 T= 872. E= -.75735375E+03 F= -.76963288E+03 E0= -.76963288E+03 EK= 0.12279E+02 SP= 0.00E+00 SK= 0.00E+00
3376 T= 966. E= -.75602811E+03 F= -.76963862E+03 E0= -.76963862E+03 EK= 0.13611E+02 SP= 0.00E+00 SK= 0.00E+00
3377 T= 809. E= -.75591754E+03 F= -.76732055E+03 E0= -.76732055E+03 EK= 0.11403E+02 SP= 0.00E+00 SK= 0.00E+00
3378 T= 802. E= -.75692848E+03 F= -.76822789E+03 E0= -.76822789E+03 EK= 0.11299E+02 SP= 0.00E+00 SK= 0.00E+00
3379 T= 786. E= -.75661423E+03 F= -.76768894E+03 E0= -.76768894E+03 EK= 0.11075E+02 SP= 0.00E+00 SK= 0.00E+00
3380 T= 831. E= -.75796182E+03 F= -.76967381E+03 E0= -.76967381E+03 EK= 0.11712E+02 SP= 0.00E+00 SK= 0.00E+00
3381 T= 753. E= -.75721802E+03 F= -.76782629E+03 E0= -.76782629E+03 EK= 0.10608E+02 SP= 0.00E+00 SK= 0.00E+00
3382 T= 840. E= -.75550992E+03 F= -.76735187E+03 E0= -.76735187E+03 EK= 0.11842E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.737574307717E+03 0.30147E+02 -0.79981E+03 2592 0.185E+02
DAV: 2 -0.773197061206E+03 -0.35623E+02 -0.35579E+02 3024 0.342E+01
DAV: 3 -0.773585825171E+03 -0.38876E+00 -0.38864E+00 3024 0.380E+00
DAV: 4 -0.773595647535E+03 -0.98224E-02 -0.98214E-02 3276 0.545E-01 0.167E+01
DAV: 5 -0.767312937821E+03 0.62827E+01 -0.77758E+00 3708 0.864E+00 0.892E+00
DAV: 6 -0.765882016186E+03 0.14309E+01 -0.72547E+00 3132 0.715E+00 0.297E+00
DAV: 7 -0.765942005323E+03 -0.59989E-01 -0.15769E+00 3168 0.291E+00 0.227E+00
DAV: 8 -0.765917887195E+03 0.24118E-01 -0.11912E-01 3168 0.775E-01 0.138E+00
DAV: 9 -0.765902127886E+03 0.15759E-01 -0.54527E-02 3420 0.684E-01 0.615E-01
DAV: 10 -0.765894482527E+03 0.76454E-02 -0.16832E-02 3204 0.554E-01 0.257E-01
DAV: 11 -0.765893918703E+03 0.56382E-03 -0.18350E-02 3168 0.364E-01 0.160E-01
DAV: 12 -0.765893546592E+03 0.37211E-03 -0.21898E-03 3168 0.126E-01 0.115E-01
DAV: 13 -0.765893249545E+03 0.29705E-03 -0.48792E-04 3312 0.828E-02 0.529E-02
DAV: 14 -0.765893019838E+03 0.22971E-03 -0.51868E-04 3420 0.117E-01 0.332E-02
DAV: 15 -0.765893029179E+03 -0.93412E-05 -0.40727E-04 3132 0.437E-02 0.221E-02
DAV: 16 -0.765893017915E+03 0.11264E-04 -0.46505E-05 3168 0.193E-02 0.180E-02
DAV: 17 -0.765892999307E+03 0.18608E-04 -0.24116E-05 2088 0.165E-02 0.139E-02
DAV: 18 -0.765892985443E+03 0.13864E-04 -0.26619E-05 2808 0.126E-02 0.143E-02
DAV: 19 -0.765892993780E+03 -0.83375E-05 -0.82290E-06 2016 0.598E-03
3383 T= 829. E= -.75421117E+03 F= -.76589299E+03 E0= -.76590045E+03 EK= 0.11682E+02 SP= 0.00E+00 SK= 0.00E+00
3384 T= 1168. E= -.74759971E+03 F= -.76406145E+03 E0= -.76406145E+03 EK= 0.16462E+02 SP= 0.00E+00 SK= 0.00E+00
3385 T= 1074. E= -.74894999E+03 F= -.76408572E+03 E0= -.76408572E+03 EK= 0.15136E+02 SP= 0.00E+00 SK= 0.00E+00
3386 T= 993. E= -.74314409E+03 F= -.75713899E+03 E0= -.75713899E+03 EK= 0.13995E+02 SP= 0.00E+00 SK= 0.00E+00
3387 T= 1782. E= -.73830771E+03 F= -.76341096E+03 E0= -.76341096E+03 EK= 0.25103E+02 SP= 0.00E+00 SK= 0.00E+00
3388 T= 1392. E= -.73597905E+03 F= -.75559110E+03 E0= -.75559110E+03 EK= 0.19612E+02 SP= 0.00E+00 SK= 0.00E+00
3389 T= 1896. E= -.73617451E+03 F= -.76288720E+03 E0= -.76288720E+03 EK= 0.26713E+02 SP= 0.00E+00 SK= 0.00E+00
3390 T= 1705. E= -.73931401E+03 F= -.76333055E+03 E0= -.76333055E+03 EK= 0.24017E+02 SP= 0.00E+00 SK= 0.00E+00
3391 T= 1560. E= -.74014707E+03 F= -.76213222E+03 E0= -.76213222E+03 EK= 0.21985E+02 SP= 0.00E+00 SK= 0.00E+00
3392 T= 1396. E= -.74161613E+03 F= -.76128495E+03 E0= -.76128495E+03 EK= 0.19669E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.732087317496E+03 0.33806E+02 -0.77923E+03 2880 0.183E+02
DAV: 2 -0.767758777217E+03 -0.35671E+02 -0.35529E+02 2736 0.341E+01
DAV: 3 -0.768228713156E+03 -0.46994E+00 -0.46937E+00 3168 0.402E+00
DAV: 4 -0.768239900552E+03 -0.11187E-01 -0.11186E-01 2988 0.579E-01 0.190E+01
DAV: 5 -0.760939881030E+03 0.73000E+01 -0.42201E+01 3816 0.117E+01 0.132E+01
DAV: 6 -0.760067411729E+03 0.87247E+00 -0.41644E+01 3132 0.612E+00 0.906E+00
DAV: 7 -0.758788986380E+03 0.12784E+01 -0.10405E+01 3204 0.449E+00 0.947E+00
DAV: 8 -0.758410623659E+03 0.37836E+00 -0.18356E+01 3564 0.298E+00 0.461E+00
DAV: 9 -0.758449229095E+03 -0.38605E-01 -0.41121E+00 3024 0.204E+00 0.544E+00
DAV: 10 -0.758420249578E+03 0.28980E-01 -0.62379E+00 3240 0.151E+00 0.362E+00
DAV: 11 -0.758279073414E+03 0.14118E+00 -0.21737E-01 2880 0.799E-01 0.261E+00
DAV: 12 -0.758203501993E+03 0.75571E-01 -0.26400E-01 3132 0.656E-01 0.922E-01
DAV: 13 -0.758216122863E+03 -0.12621E-01 -0.15058E-01 2988 0.441E-01 0.164E+00
DAV: 14 -0.758203287232E+03 0.12836E-01 -0.29761E-01 3348 0.321E-01 0.989E-01
DAV: 15 -0.758199153592E+03 0.41336E-02 -0.82679E-02 3168 0.175E-01 0.303E-01
DAV: 16 -0.758199892741E+03 -0.73915E-03 -0.26402E-02 2988 0.111E-01 0.422E-01
DAV: 17 -0.758198917319E+03 0.97542E-03 -0.14750E-02 3240 0.846E-02 0.156E-01
DAV: 18 -0.758198991701E+03 -0.74383E-04 -0.21979E-03 3024 0.511E-02 0.167E-01
DAV: 19 -0.758198841536E+03 0.15017E-03 -0.81445E-04 3168 0.275E-02 0.781E-02
DAV: 20 -0.758198829897E+03 0.11639E-04 -0.58243E-05 2808 0.120E-02 0.543E-02
DAV: 21 -0.758198815725E+03 0.14172E-04 -0.28979E-04 2016 0.110E-02 0.206E-02
DAV: 22 -0.758198816021E+03 -0.29551E-06 -0.30211E-05 1872 0.713E-03
3393 T= 1306. E= -.73979558E+03 F= -.75819882E+03 E0= -.75820063E+03 EK= 0.18403E+02 SP= 0.00E+00 SK= 0.00E+00
3394 T= 1192. E= -.74361388E+03 F= -.76040471E+03 E0= -.76040471E+03 EK= 0.16791E+02 SP= 0.00E+00 SK= 0.00E+00
3395 T= 1182. E= -.74221544E+03 F= -.75886778E+03 E0= -.75886778E+03 EK= 0.16652E+02 SP= 0.00E+00 SK= 0.00E+00
3396 T= 1502. E= -.73915030E+03 F= -.76031623E+03 E0= -.76031623E+03 EK= 0.21166E+02 SP= 0.00E+00 SK= 0.00E+00
3397 T= 1422. E= -.74119487E+03 F= -.76123421E+03 E0= -.76123421E+03 EK= 0.20039E+02 SP= 0.00E+00 SK= 0.00E+00
3398 T= 1240. E= -.74423508E+03 F= -.76170713E+03 E0= -.76170713E+03 EK= 0.17472E+02 SP= 0.00E+00 SK= 0.00E+00
3399 T= 1155. E= -.74550123E+03 F= -.76178114E+03 E0= -.76178114E+03 EK= 0.16280E+02 SP= 0.00E+00 SK= 0.00E+00
3400 T= 1044. E= -.74682943E+03 F= -.76153929E+03 E0= -.76153929E+03 EK= 0.14710E+02 SP= 0.00E+00 SK= 0.00E+00
3401 T= 816. E= -.74759520E+03 F= -.75909781E+03 E0= -.75909781E+03 EK= 0.11503E+02 SP= 0.00E+00 SK= 0.00E+00
3402 T= 817. E= -.74878715E+03 F= -.76030310E+03 E0= -.76030310E+03 EK= 0.11516E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724632531079E+03 0.33566E+02 -0.87422E+03 2592 0.190E+02
DAV: 2 -0.768307066407E+03 -0.43675E+02 -0.43576E+02 2880 0.372E+01
DAV: 3 -0.768903451111E+03 -0.59638E+00 -0.59611E+00 3168 0.451E+00
DAV: 4 -0.768916572542E+03 -0.13121E-01 -0.13119E-01 3024 0.625E-01 0.191E+01
DAV: 5 -0.763738132299E+03 0.51784E+01 -0.88321E+01 3636 0.120E+01 0.146E+01
DAV: 6 -0.760822148591E+03 0.29160E+01 -0.41049E+01 3636 0.669E+00 0.892E+00
DAV: 7 -0.760628277576E+03 0.19387E+00 -0.21468E+01 2952 0.438E+00 0.899E+00
DAV: 8 -0.759051630862E+03 0.15766E+01 -0.56504E+00 2916 0.268E+00 0.553E+00
DAV: 9 -0.759225261846E+03 -0.17363E+00 -0.11185E+01 3492 0.320E+00 0.691E+00
DAV: 10 -0.759055031549E+03 0.17023E+00 -0.10453E+01 3384 0.211E+00 0.494E+00
DAV: 11 -0.758978719729E+03 0.76312E-01 -0.52108E+00 3060 0.146E+00 0.503E+00
DAV: 12 -0.758764615171E+03 0.21410E+00 -0.16978E-01 3024 0.764E-01 0.268E+00
DAV: 13 -0.758865078894E+03 -0.10046E+00 -0.19438E+00 3528 0.101E+00 0.575E+00
DAV: 14 -0.758717021321E+03 0.14806E+00 -0.64256E-01 3024 0.641E-01 0.289E+00
DAV: 15 -0.758686498703E+03 0.30523E-01 -0.53118E-01 3276 0.549E-01 0.104E+00
DAV: 16 -0.758689817054E+03 -0.33184E-02 -0.69575E-02 3024 0.305E-01 0.640E-01
DAV: 17 -0.758688886270E+03 0.93078E-03 -0.45478E-02 3240 0.184E-01 0.719E-01
DAV: 18 -0.758693350261E+03 -0.44640E-02 -0.11652E-01 3276 0.184E-01 0.120E+00
DAV: 19 -0.758687580133E+03 0.57701E-02 -0.71778E-02 3060 0.125E-01 0.491E-01
DAV: 20 -0.758687289365E+03 0.29077E-03 -0.15083E-02 3312 0.975E-02 0.364E-01
DAV: 21 -0.758686820843E+03 0.46852E-03 -0.36538E-03 2952 0.466E-02 0.105E-01
DAV: 22 -0.758686916409E+03 -0.95567E-04 -0.84567E-04 3132 0.269E-02 0.159E-01
DAV: 23 -0.758686842534E+03 0.73876E-04 -0.11542E-03 2556 0.238E-02 0.111E-01
DAV: 24 -0.758686816712E+03 0.25821E-04 -0.36959E-04 1908 0.113E-02 0.574E-02
DAV: 25 -0.758686807327E+03 0.93853E-05 -0.23543E-05 1872 0.551E-03
3403 T= 767. E= -.74787403E+03 F= -.75868681E+03 E0= -.75863724E+03 EK= 0.10813E+02 SP= 0.00E+00 SK= 0.00E+00
3404 T= 842. E= -.74893062E+03 F= -.76079121E+03 E0= -.76079121E+03 EK= 0.11861E+02 SP= 0.00E+00 SK= 0.00E+00
3405 T= 779. E= -.74959015E+03 F= -.76055954E+03 E0= -.76055954E+03 EK= 0.10969E+02 SP= 0.00E+00 SK= 0.00E+00
3406 T= 805. E= -.74975949E+03 F= -.76109981E+03 E0= -.76109981E+03 EK= 0.11340E+02 SP= 0.00E+00 SK= 0.00E+00
3407 T= 887. E= -.75024287E+03 F= -.76273647E+03 E0= -.76273647E+03 EK= 0.12494E+02 SP= 0.00E+00 SK= 0.00E+00
3408 T= 914. E= -.75119422E+03 F= -.76407235E+03 E0= -.76407235E+03 EK= 0.12878E+02 SP= 0.00E+00 SK= 0.00E+00
3409 T= 784. E= -.75339708E+03 F= -.76443645E+03 E0= -.76443645E+03 EK= 0.11039E+02 SP= 0.00E+00 SK= 0.00E+00
3410 T= 725. E= -.75460833E+03 F= -.76482812E+03 E0= -.76482812E+03 EK= 0.10220E+02 SP= 0.00E+00 SK= 0.00E+00
3411 T= 645. E= -.75519622E+03 F= -.76427906E+03 E0= -.76427906E+03 EK= 0.90828E+01 SP= 0.00E+00 SK= 0.00E+00
3412 T= 584. E= -.75548224E+03 F= -.76370370E+03 E0= -.76370370E+03 EK= 0.82215E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733946370452E+03 0.24740E+02 -0.83992E+03 2592 0.188E+02
DAV: 2 -0.771275444979E+03 -0.37329E+02 -0.37275E+02 3024 0.348E+01
DAV: 3 -0.771699072921E+03 -0.42363E+00 -0.42219E+00 3132 0.387E+00
DAV: 4 -0.771708104312E+03 -0.90314E-02 -0.90301E-02 3096 0.526E-01 0.176E+01
DAV: 5 -0.766716335818E+03 0.49918E+01 -0.24316E+01 3204 0.786E+00 0.123E+01
DAV: 6 -0.766363451821E+03 0.35288E+00 -0.46439E+01 3060 0.551E+00 0.861E+00
DAV: 7 -0.765056071378E+03 0.13074E+01 -0.23544E+00 3132 0.362E+00 0.487E+00
DAV: 8 -0.764784889129E+03 0.27118E+00 -0.88187E-01 2880 0.208E+00 0.519E+00
DAV: 9 -0.764473992147E+03 0.31090E+00 -0.40343E+00 3060 0.180E+00 0.572E+00
DAV: 10 -0.764317150027E+03 0.15684E+00 -0.15148E+00 2880 0.751E-01 0.112E+00
DAV: 11 -0.764320394450E+03 -0.32444E-02 -0.83180E-02 3168 0.476E-01 0.742E-01
DAV: 12 -0.764372585098E+03 -0.52191E-01 -0.49744E-01 3024 0.387E-01 0.377E+00
DAV: 13 -0.764323686594E+03 0.48899E-01 -0.11260E+00 2880 0.339E-01 0.157E+00
DAV: 14 -0.764317114936E+03 0.65717E-02 -0.37422E-02 2880 0.200E-01 0.465E-01
DAV: 15 -0.764317470059E+03 -0.35512E-03 -0.27638E-03 3168 0.890E-02 0.492E-01
DAV: 16 -0.764317107768E+03 0.36229E-03 -0.21898E-03 3636 0.672E-02 0.409E-01
DAV: 17 -0.764316702419E+03 0.40535E-03 -0.16493E-03 3168 0.530E-02 0.286E-01
DAV: 18 -0.764316379041E+03 0.32338E-03 -0.10410E-03 3024 0.317E-02 0.713E-02
DAV: 19 -0.764316414350E+03 -0.35309E-04 -0.10649E-04 2772 0.153E-02 0.282E-02
DAV: 20 -0.764316422078E+03 -0.77283E-05 -0.20314E-05 2124 0.975E-03
3413 T= 636. E= -.75535354E+03 F= -.76431642E+03 E0= -.76428327E+03 EK= 0.89629E+01 SP= 0.00E+00 SK= 0.00E+00
3414 T= 681. E= -.75569260E+03 F= -.76528489E+03 E0= -.76528489E+03 EK= 0.95923E+01 SP= 0.00E+00 SK= 0.00E+00
3415 T= 693. E= -.75571459E+03 F= -.76547718E+03 E0= -.76547718E+03 EK= 0.97626E+01 SP= 0.00E+00 SK= 0.00E+00
3416 T= 714. E= -.75571212E+03 F= -.76577898E+03 E0= -.76577898E+03 EK= 0.10067E+02 SP= 0.00E+00 SK= 0.00E+00
3417 T= 752. E= -.75593933E+03 F= -.76653781E+03 E0= -.76653781E+03 EK= 0.10598E+02 SP= 0.00E+00 SK= 0.00E+00
3418 T= 787. E= -.75581779E+03 F= -.76690433E+03 E0= -.76690433E+03 EK= 0.11087E+02 SP= 0.00E+00 SK= 0.00E+00
3419 T= 787. E= -.75642718E+03 F= -.76750903E+03 E0= -.76750903E+03 EK= 0.11082E+02 SP= 0.00E+00 SK= 0.00E+00
3420 T= 765. E= -.75710590E+03 F= -.76787818E+03 E0= -.76787818E+03 EK= 0.10772E+02 SP= 0.00E+00 SK= 0.00E+00
3421 T= 796. E= -.75733915E+03 F= -.76855604E+03 E0= -.76855604E+03 EK= 0.11217E+02 SP= 0.00E+00 SK= 0.00E+00
3422 T= 739. E= -.75705045E+03 F= -.76745904E+03 E0= -.76745904E+03 EK= 0.10409E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723581246119E+03 0.40735E+02 -0.10184E+04 2592 0.206E+02
DAV: 2 -0.774108989608E+03 -0.50528E+02 -0.50471E+02 3168 0.402E+01
DAV: 3 -0.774619365465E+03 -0.51038E+00 -0.51027E+00 3060 0.437E+00
DAV: 4 -0.774629249582E+03 -0.98841E-02 -0.98826E-02 3204 0.573E-01 0.175E+01
DAV: 5 -0.767686803876E+03 0.69424E+01 -0.83240E+00 3204 0.871E+00 0.908E+00
DAV: 6 -0.766004990998E+03 0.16818E+01 -0.93884E+00 3096 0.854E+00 0.303E+00
DAV: 7 -0.766045407250E+03 -0.40416E-01 -0.21835E+00 3060 0.349E+00 0.256E+00
DAV: 8 -0.766010547293E+03 0.34860E-01 -0.19059E-01 3168 0.100E+00 0.136E+00
DAV: 9 -0.765973907803E+03 0.36639E-01 -0.69027E-02 3168 0.775E-01 0.523E-01
DAV: 10 -0.765964312338E+03 0.95955E-02 -0.35488E-02 3456 0.768E-01 0.546E-01
DAV: 11 -0.765962255111E+03 0.20572E-02 -0.26825E-02 2988 0.304E-01 0.248E-01
DAV: 12 -0.765961072132E+03 0.11830E-02 -0.25759E-03 3312 0.205E-01 0.153E-01
DAV: 13 -0.765960504241E+03 0.56789E-03 -0.17686E-03 3420 0.176E-01 0.913E-02
DAV: 14 -0.765960354144E+03 0.15010E-03 -0.95545E-04 3204 0.936E-02 0.467E-02
DAV: 15 -0.765960344495E+03 0.96489E-05 -0.25811E-04 2916 0.397E-02 0.199E-02
DAV: 16 -0.765960343100E+03 0.13950E-05 -0.39496E-05 3168 0.178E-02
3423 T= 759. E= -.75527313E+03 F= -.76596034E+03 E0= -.76596783E+03 EK= 0.10687E+02 SP= 0.00E+00 SK= 0.00E+00
3424 T= 697. E= -.75809646E+03 F= -.76791417E+03 E0= -.76791417E+03 EK= 0.98177E+01 SP= 0.00E+00 SK= 0.00E+00
3425 T= 699. E= -.75891989E+03 F= -.76876174E+03 E0= -.76876174E+03 EK= 0.98418E+01 SP= 0.00E+00 SK= 0.00E+00
3426 T= 686. E= -.75957264E+03 F= -.76923521E+03 E0= -.76923521E+03 EK= 0.96626E+01 SP= 0.00E+00 SK= 0.00E+00
3427 T= 662. E= -.75992400E+03 F= -.76924711E+03 E0= -.76924711E+03 EK= 0.93231E+01 SP= 0.00E+00 SK= 0.00E+00
3428 T= 650. E= -.75969193E+03 F= -.76885604E+03 E0= -.76885604E+03 EK= 0.91641E+01 SP= 0.00E+00 SK= 0.00E+00
3429 T= 634. E= -.75977100E+03 F= -.76869972E+03 E0= -.76869972E+03 EK= 0.89287E+01 SP= 0.00E+00 SK= 0.00E+00
3430 T= 628. E= -.76022111E+03 F= -.76906938E+03 E0= -.76906938E+03 EK= 0.88483E+01 SP= 0.00E+00 SK= 0.00E+00
3431 T= 542. E= -.76007451E+03 F= -.76770766E+03 E0= -.76770766E+03 EK= 0.76332E+01 SP= 0.00E+00 SK= 0.00E+00
3432 T= 615. E= -.75962262E+03 F= -.76829097E+03 E0= -.76829097E+03 EK= 0.86683E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742403653678E+03 0.23557E+02 -0.70038E+03 2592 0.173E+02
DAV: 2 -0.770785107410E+03 -0.28381E+02 -0.28356E+02 3024 0.303E+01
DAV: 3 -0.771113537715E+03 -0.32843E+00 -0.32837E+00 3168 0.348E+00
DAV: 4 -0.771120752704E+03 -0.72150E-02 -0.72141E-02 3204 0.466E-01 0.154E+01
DAV: 5 -0.766674210782E+03 0.44465E+01 -0.56970E+00 3024 0.600E+00 0.808E+00
DAV: 6 -0.765767453311E+03 0.90676E+00 -0.52463E+00 3168 0.546E+00 0.254E+00
DAV: 7 -0.765813995892E+03 -0.46543E-01 -0.10333E+00 3168 0.244E+00 0.201E+00
DAV: 8 -0.765810355205E+03 0.36407E-02 -0.93582E-02 3168 0.762E-01 0.985E-01
DAV: 9 -0.765803662894E+03 0.66923E-02 -0.33458E-02 3132 0.458E-01 0.332E-01
DAV: 10 -0.765802629249E+03 0.10336E-02 -0.84437E-03 3456 0.329E-01 0.179E-01
DAV: 11 -0.765802785503E+03 -0.15625E-03 -0.58903E-03 3168 0.179E-01 0.135E-01
DAV: 12 -0.765802621705E+03 0.16380E-03 -0.55456E-04 3168 0.544E-02 0.812E-02
DAV: 13 -0.765802461676E+03 0.16003E-03 -0.47947E-04 3204 0.795E-02 0.309E-02
DAV: 14 -0.765802410656E+03 0.51020E-04 -0.21923E-04 3456 0.638E-02 0.336E-02
DAV: 15 -0.765802413021E+03 -0.23644E-05 -0.17838E-04 3024 0.301E-02 0.123E-02
DAV: 16 -0.765802412362E+03 0.65849E-06 -0.10472E-05 2088 0.726E-03
3433 T= 576. E= -.75768963E+03 F= -.76580241E+03 E0= -.76580633E+03 EK= 0.81128E+01 SP= 0.00E+00 SK= 0.00E+00
3434 T= 607. E= -.75968977E+03 F= -.76824531E+03 E0= -.76824531E+03 EK= 0.85555E+01 SP= 0.00E+00 SK= 0.00E+00
3435 T= 664. E= -.75961787E+03 F= -.76897849E+03 E0= -.76897849E+03 EK= 0.93606E+01 SP= 0.00E+00 SK= 0.00E+00
3436 T= 607. E= -.75937645E+03 F= -.76793161E+03 E0= -.76793161E+03 EK= 0.85552E+01 SP= 0.00E+00 SK= 0.00E+00
3437 T= 654. E= -.75944453E+03 F= -.76865933E+03 E0= -.76865933E+03 EK= 0.92148E+01 SP= 0.00E+00 SK= 0.00E+00
3438 T= 609. E= -.75987453E+03 F= -.76845914E+03 E0= -.76845914E+03 EK= 0.85846E+01 SP= 0.00E+00 SK= 0.00E+00
3439 T= 629. E= -.75989288E+03 F= -.76875466E+03 E0= -.76875466E+03 EK= 0.88618E+01 SP= 0.00E+00 SK= 0.00E+00
3440 T= 708. E= -.76039365E+03 F= -.77036559E+03 E0= -.77036559E+03 EK= 0.99719E+01 SP= 0.00E+00 SK= 0.00E+00
3441 T= 647. E= -.76137224E+03 F= -.77048372E+03 E0= -.77048372E+03 EK= 0.91115E+01 SP= 0.00E+00 SK= 0.00E+00
3442 T= 576. E= -.76221660E+03 F= -.77032745E+03 E0= -.77032745E+03 EK= 0.81109E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.736973266976E+03 0.28829E+02 -0.82345E+03 2592 0.186E+02
DAV: 2 -0.773785518092E+03 -0.36812E+02 -0.36783E+02 2952 0.337E+01
DAV: 3 -0.774253176789E+03 -0.46766E+00 -0.46752E+00 3168 0.402E+00
DAV: 4 -0.774265386539E+03 -0.12210E-01 -0.12208E-01 3168 0.570E-01 0.148E+01
DAV: 5 -0.769760221533E+03 0.45052E+01 -0.61585E+00 3024 0.636E+00 0.765E+00
DAV: 6 -0.768816790314E+03 0.94343E+00 -0.58114E+00 3168 0.556E+00 0.245E+00
DAV: 7 -0.768871668032E+03 -0.54878E-01 -0.10294E+00 3168 0.232E+00 0.204E+00
DAV: 8 -0.768869749135E+03 0.19189E-02 -0.90907E-02 3060 0.656E-01 0.106E+00
DAV: 9 -0.768864897863E+03 0.48513E-02 -0.25955E-02 3168 0.387E-01 0.442E-01
DAV: 10 -0.768864390430E+03 0.50743E-03 -0.10296E-02 3276 0.275E-01 0.177E-01
DAV: 11 -0.768864387788E+03 0.26423E-05 -0.52857E-03 2988 0.156E-01 0.105E-01
DAV: 12 -0.768864346561E+03 0.41227E-04 -0.45772E-04 3168 0.464E-02 0.677E-02
DAV: 13 -0.768864327067E+03 0.19494E-04 -0.28460E-04 3312 0.505E-02 0.303E-02
DAV: 14 -0.768864314038E+03 0.13029E-04 -0.12792E-04 3420 0.380E-02 0.182E-02
DAV: 15 -0.768864311416E+03 0.26222E-05 -0.65483E-05 3024 0.213E-02
3443 T= 582. E= -.76067045E+03 F= -.76886431E+03 E0= -.76887296E+03 EK= 0.81939E+01 SP= 0.00E+00 SK= 0.00E+00
3444 T= 584. E= -.76217413E+03 F= -.77039822E+03 E0= -.77039822E+03 EK= 0.82241E+01 SP= 0.00E+00 SK= 0.00E+00
3445 T= 635. E= -.76188008E+03 F= -.77082664E+03 E0= -.77082664E+03 EK= 0.89466E+01 SP= 0.00E+00 SK= 0.00E+00
3446 T= 624. E= -.76189426E+03 F= -.77067979E+03 E0= -.77067979E+03 EK= 0.87855E+01 SP= 0.00E+00 SK= 0.00E+00
3447 T= 616. E= -.76190829E+03 F= -.77058174E+03 E0= -.77058174E+03 EK= 0.86735E+01 SP= 0.00E+00 SK= 0.00E+00
3448 T= 547. E= -.76196947E+03 F= -.76968124E+03 E0= -.76968124E+03 EK= 0.77118E+01 SP= 0.00E+00 SK= 0.00E+00
3449 T= 556. E= -.76205344E+03 F= -.76989167E+03 E0= -.76989167E+03 EK= 0.78382E+01 SP= 0.00E+00 SK= 0.00E+00
3450 T= 558. E= -.76238642E+03 F= -.77025527E+03 E0= -.77025527E+03 EK= 0.78688E+01 SP= 0.00E+00 SK= 0.00E+00
3451 T= 533. E= -.76305061E+03 F= -.77055336E+03 E0= -.77055336E+03 EK= 0.75027E+01 SP= 0.00E+00 SK= 0.00E+00
3452 T= 534. E= -.76306698E+03 F= -.77059380E+03 E0= -.77059380E+03 EK= 0.75268E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742121878206E+03 0.26742E+02 -0.75817E+03 2592 0.180E+02
DAV: 2 -0.772551109144E+03 -0.30429E+02 -0.30412E+02 3168 0.315E+01
DAV: 3 -0.772888720691E+03 -0.33761E+00 -0.33755E+00 3024 0.348E+00
DAV: 4 -0.772898351389E+03 -0.96307E-02 -0.96297E-02 3240 0.517E-01 0.150E+01
DAV: 5 -0.768548655222E+03 0.43497E+01 -0.55118E+00 3060 0.634E+00 0.777E+00
DAV: 6 -0.767676836528E+03 0.87182E+00 -0.57204E+00 3168 0.575E+00 0.238E+00
DAV: 7 -0.767739225958E+03 -0.62389E-01 -0.11107E+00 3168 0.256E+00 0.195E+00
DAV: 8 -0.767734589478E+03 0.46365E-02 -0.98555E-02 3096 0.736E-01 0.101E+00
DAV: 9 -0.767725102765E+03 0.94867E-02 -0.32231E-02 3168 0.465E-01 0.385E-01
DAV: 10 -0.767723046964E+03 0.20558E-02 -0.89434E-03 3348 0.359E-01 0.196E-01
DAV: 11 -0.767723064320E+03 -0.17356E-04 -0.82630E-03 3168 0.224E-01 0.130E-01
DAV: 12 -0.767722847890E+03 0.21643E-03 -0.10163E-03 3168 0.770E-02 0.693E-02
DAV: 13 -0.767722681375E+03 0.16651E-03 -0.39046E-04 3276 0.792E-02 0.312E-02
DAV: 14 -0.767722600625E+03 0.80751E-04 -0.23133E-04 3384 0.779E-02 0.258E-02
DAV: 15 -0.767722611627E+03 -0.11002E-04 -0.20354E-04 3024 0.302E-02 0.135E-02
DAV: 16 -0.767722610933E+03 0.69330E-06 -0.89233E-06 1944 0.730E-03
3453 T= 508. E= -.76057006E+03 F= -.76772261E+03 E0= -.76773290E+03 EK= 0.71525E+01 SP= 0.00E+00 SK= 0.00E+00
3454 T= 522. E= -.76273213E+03 F= -.77008889E+03 E0= -.77008889E+03 EK= 0.73568E+01 SP= 0.00E+00 SK= 0.00E+00
3455 T= 538. E= -.76287454E+03 F= -.77045575E+03 E0= -.77045575E+03 EK= 0.75812E+01 SP= 0.00E+00 SK= 0.00E+00
3456 T= 549. E= -.76198301E+03 F= -.76972184E+03 E0= -.76972184E+03 EK= 0.77388E+01 SP= 0.00E+00 SK= 0.00E+00
3457 T= 621. E= -.76111282E+03 F= -.76985927E+03 E0= -.76985927E+03 EK= 0.87465E+01 SP= 0.00E+00 SK= 0.00E+00
3458 T= 552. E= -.76117811E+03 F= -.76895969E+03 E0= -.76895969E+03 EK= 0.77816E+01 SP= 0.00E+00 SK= 0.00E+00
3459 T= 534. E= -.76187823E+03 F= -.76939697E+03 E0= -.76939697E+03 EK= 0.75187E+01 SP= 0.00E+00 SK= 0.00E+00
3460 T= 568. E= -.76247669E+03 F= -.77047244E+03 E0= -.77047244E+03 EK= 0.79958E+01 SP= 0.00E+00 SK= 0.00E+00
3461 T= 587. E= -.75886016E+03 F= -.76712624E+03 E0= -.76712624E+03 EK= 0.82661E+01 SP= 0.00E+00 SK= 0.00E+00
3462 T= 958. E= -.75546989E+03 F= -.76896978E+03 E0= -.76896978E+03 EK= 0.13500E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745336648018E+03 0.22386E+02 -0.66139E+03 2736 0.169E+02
DAV: 2 -0.771069864735E+03 -0.25733E+02 -0.25719E+02 3060 0.290E+01
DAV: 3 -0.771353088910E+03 -0.28322E+00 -0.28319E+00 2952 0.317E+00
DAV: 4 -0.771361071056E+03 -0.79821E-02 -0.79814E-02 3168 0.482E-01 0.148E+01
DAV: 5 -0.766747132790E+03 0.46139E+01 -0.62420E+00 3564 0.737E+00 0.776E+00
DAV: 6 -0.765709858608E+03 0.10373E+01 -0.56286E+00 3168 0.618E+00 0.259E+00
DAV: 7 -0.765746229930E+03 -0.36371E-01 -0.12859E+00 2880 0.263E+00 0.201E+00
DAV: 8 -0.765729580383E+03 0.16650E-01 -0.10612E-01 3312 0.728E-01 0.116E+00
DAV: 9 -0.765716795952E+03 0.12784E-01 -0.39666E-02 3168 0.487E-01 0.472E-01
DAV: 10 -0.765711471425E+03 0.53245E-02 -0.11280E-02 3420 0.445E-01 0.179E-01
DAV: 11 -0.765711246453E+03 0.22497E-03 -0.10748E-02 3168 0.271E-01 0.131E-01
DAV: 12 -0.765710923471E+03 0.32298E-03 -0.12066E-03 3060 0.890E-02 0.787E-02
DAV: 13 -0.765710682130E+03 0.24134E-03 -0.57620E-04 3240 0.896E-02 0.350E-02
DAV: 14 -0.765710615190E+03 0.66940E-04 -0.32913E-04 3456 0.706E-02 0.286E-02
DAV: 15 -0.765710619724E+03 -0.45344E-05 -0.22113E-04 3024 0.343E-02 0.168E-02
DAV: 16 -0.765710619909E+03 -0.18430E-06 -0.14272E-05 1980 0.801E-03
3463 T= 776. E= -.75477575E+03 F= -.76571062E+03 E0= -.76571468E+03 EK= 0.10935E+02 SP= 0.00E+00 SK= 0.00E+00
3464 T= 636. E= -.75746710E+03 F= -.76643062E+03 E0= -.76643062E+03 EK= 0.89635E+01 SP= 0.00E+00 SK= 0.00E+00
3465 T= 670. E= -.75782261E+03 F= -.76725937E+03 E0= -.76725937E+03 EK= 0.94368E+01 SP= 0.00E+00 SK= 0.00E+00
3466 T= 789. E= -.75792608E+03 F= -.76903577E+03 E0= -.76903577E+03 EK= 0.11110E+02 SP= 0.00E+00 SK= 0.00E+00
3467 T= 775. E= -.75837289E+03 F= -.76929877E+03 E0= -.76929877E+03 EK= 0.10926E+02 SP= 0.00E+00 SK= 0.00E+00
3468 T= 711. E= -.75893444E+03 F= -.76894970E+03 E0= -.76894970E+03 EK= 0.10015E+02 SP= 0.00E+00 SK= 0.00E+00
3469 T= 613. E= -.75962173E+03 F= -.76825350E+03 E0= -.76825350E+03 EK= 0.86318E+01 SP= 0.00E+00 SK= 0.00E+00
3470 T= 581. E= -.75995064E+03 F= -.76813740E+03 E0= -.76813740E+03 EK= 0.81868E+01 SP= 0.00E+00 SK= 0.00E+00
3471 T= 547. E= -.75998061E+03 F= -.76768255E+03 E0= -.76768255E+03 EK= 0.77019E+01 SP= 0.00E+00 SK= 0.00E+00
3472 T= 563. E= -.75984687E+03 F= -.76778464E+03 E0= -.76778464E+03 EK= 0.79378E+01 SP= 0.00E+00 SK= 0.00E+00
3473 T= 576. E= -.75968834E+03 F= -.76780246E+03 E0= -.76780246E+03 EK= 0.81141E+01 SP= 0.00E+00 SK= 0.00E+00
3474 T= 614. E= -.75956883E+03 F= -.76822103E+03 E0= -.76822103E+03 EK= 0.86522E+01 SP= 0.00E+00 SK= 0.00E+00
3475 T= 671. E= -.75955778E+03 F= -.76900502E+03 E0= -.76900502E+03 EK= 0.94472E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.721100977820E+03 0.44610E+02 -0.10283E+04 2736 0.209E+02
DAV: 2 -0.772602114287E+03 -0.51501E+02 -0.51442E+02 2880 0.405E+01
DAV: 3 -0.773307372411E+03 -0.70526E+00 -0.70496E+00 3168 0.496E+00
DAV: 4 -0.773325100863E+03 -0.17728E-01 -0.17726E-01 3096 0.705E-01 0.167E+01
DAV: 5 -0.767199783588E+03 0.61253E+01 -0.81259E+00 3420 0.838E+00 0.869E+00
DAV: 6 -0.765894257914E+03 0.13055E+01 -0.71918E+00 3060 0.672E+00 0.301E+00
DAV: 7 -0.765922147644E+03 -0.27890E-01 -0.14190E+00 3168 0.287E+00 0.200E+00
DAV: 8 -0.765907126408E+03 0.15021E-01 -0.14629E-01 3132 0.907E-01 0.916E-01
DAV: 9 -0.765897512114E+03 0.96143E-02 -0.30334E-02 3168 0.495E-01 0.411E-01
DAV: 10 -0.765893654647E+03 0.38575E-02 -0.11104E-02 3348 0.407E-01 0.149E-01
DAV: 11 -0.765893529015E+03 0.12563E-03 -0.78025E-03 3168 0.227E-01 0.131E-01
DAV: 12 -0.765893325277E+03 0.20374E-03 -0.74564E-04 3168 0.699E-02 0.925E-02
DAV: 13 -0.765893048674E+03 0.27660E-03 -0.53404E-04 3204 0.891E-02 0.269E-02
DAV: 14 -0.765892988802E+03 0.59872E-04 -0.39544E-04 3420 0.721E-02 0.363E-02
DAV: 15 -0.765892991976E+03 -0.31745E-05 -0.20279E-04 3024 0.317E-02 0.164E-02
DAV: 16 -0.765892990297E+03 0.16799E-05 -0.14915E-05 2088 0.906E-03
3476 T= 717. E= -.75578779E+03 F= -.76589299E+03 E0= -.76590159E+03 EK= 0.10105E+02 SP= 0.00E+00 SK= 0.00E+00
3477 T= 773. E= -.75934461E+03 F= -.77024199E+03 E0= -.77024199E+03 EK= 0.10897E+02 SP= 0.00E+00 SK= 0.00E+00
3478 T= 690. E= -.75900967E+03 F= -.76872793E+03 E0= -.76872793E+03 EK= 0.97183E+01 SP= 0.00E+00 SK= 0.00E+00
3479 T= 839. E= -.75793825E+03 F= -.76975874E+03 E0= -.76975874E+03 EK= 0.11820E+02 SP= 0.00E+00 SK= 0.00E+00
3480 T= 728. E= -.75810297E+03 F= -.76835669E+03 E0= -.76835669E+03 EK= 0.10254E+02 SP= 0.00E+00 SK= 0.00E+00
3481 T= 711. E= -.75828069E+03 F= -.76829287E+03 E0= -.76829287E+03 EK= 0.10012E+02 SP= 0.00E+00 SK= 0.00E+00
3482 T= 702. E= -.75891116E+03 F= -.76880594E+03 E0= -.76880594E+03 EK= 0.98948E+01 SP= 0.00E+00 SK= 0.00E+00
3483 T= 694. E= -.75919645E+03 F= -.76896927E+03 E0= -.76896927E+03 EK= 0.97728E+01 SP= 0.00E+00 SK= 0.00E+00
3484 T= 719. E= -.75924331E+03 F= -.76937050E+03 E0= -.76937050E+03 EK= 0.10127E+02 SP= 0.00E+00 SK= 0.00E+00
3485 T= 752. E= -.75891932E+03 F= -.76951894E+03 E0= -.76951894E+03 EK= 0.10600E+02 SP= 0.00E+00 SK= 0.00E+00
3486 T= 755. E= -.75901490E+03 F= -.76964601E+03 E0= -.76964601E+03 EK= 0.10631E+02 SP= 0.00E+00 SK= 0.00E+00
3487 T= 673. E= -.75941947E+03 F= -.76889724E+03 E0= -.76889724E+03 EK= 0.94778E+01 SP= 0.00E+00 SK= 0.00E+00
3488 T= 603. E= -.75968483E+03 F= -.76817496E+03 E0= -.76817496E+03 EK= 0.84901E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.714267157639E+03 0.51626E+02 -0.11523E+04 2592 0.223E+02
DAV: 2 -0.772855309014E+03 -0.58588E+02 -0.58520E+02 3132 0.439E+01
DAV: 3 -0.773557347743E+03 -0.70204E+00 -0.70179E+00 3024 0.507E+00
DAV: 4 -0.773574289088E+03 -0.16941E-01 -0.16938E-01 3168 0.725E-01 0.173E+01
DAV: 5 -0.766930823975E+03 0.66435E+01 -0.87031E+00 3060 0.843E+00 0.888E+00
DAV: 6 -0.765548376212E+03 0.13824E+01 -0.75084E+00 3132 0.666E+00 0.333E+00
DAV: 7 -0.765580018789E+03 -0.31643E-01 -0.14591E+00 3168 0.288E+00 0.217E+00
DAV: 8 -0.765574231870E+03 0.57869E-02 -0.15868E-01 3132 0.932E-01 0.111E+00
DAV: 9 -0.765562601712E+03 0.11630E-01 -0.60193E-02 3276 0.704E-01 0.543E-01
DAV: 10 -0.765556243453E+03 0.63583E-02 -0.24145E-02 3456 0.496E-01 0.215E-01
DAV: 11 -0.765555491533E+03 0.75192E-03 -0.15386E-02 3168 0.298E-01 0.175E-01
DAV: 12 -0.765555316389E+03 0.17514E-03 -0.23859E-03 3024 0.994E-02 0.142E-01
DAV: 13 -0.765554929202E+03 0.38719E-03 -0.43049E-04 3312 0.681E-02 0.796E-02
DAV: 14 -0.765554597366E+03 0.33184E-03 -0.10479E-03 3240 0.142E-01 0.584E-02
DAV: 15 -0.765554608120E+03 -0.10754E-04 -0.57206E-04 3132 0.541E-02 0.318E-02
DAV: 16 -0.765554604252E+03 0.38678E-05 -0.72476E-05 3132 0.198E-02
3489 T= 579. E= -.75739725E+03 F= -.76555460E+03 E0= -.76556267E+03 EK= 0.81574E+01 SP= 0.00E+00 SK= 0.00E+00
3490 T= 663. E= -.75949938E+03 F= -.76884565E+03 E0= -.76884565E+03 EK= 0.93463E+01 SP= 0.00E+00 SK= 0.00E+00
3491 T= 674. E= -.75924806E+03 F= -.76874207E+03 E0= -.76874207E+03 EK= 0.94940E+01 SP= 0.00E+00 SK= 0.00E+00
3492 T= 771. E= -.75881876E+03 F= -.76967509E+03 E0= -.76967509E+03 EK= 0.10856E+02 SP= 0.00E+00 SK= 0.00E+00
3493 T= 661. E= -.75942505E+03 F= -.76874394E+03 E0= -.76874394E+03 EK= 0.93189E+01 SP= 0.00E+00 SK= 0.00E+00
3494 T= 595. E= -.75966935E+03 F= -.76805492E+03 E0= -.76805492E+03 EK= 0.83856E+01 SP= 0.00E+00 SK= 0.00E+00
3495 T= 602. E= -.75977378E+03 F= -.76825114E+03 E0= -.76825114E+03 EK= 0.84774E+01 SP= 0.00E+00 SK= 0.00E+00
3496 T= 627. E= -.76003683E+03 F= -.76887288E+03 E0= -.76887288E+03 EK= 0.88360E+01 SP= 0.00E+00 SK= 0.00E+00
3497 T= 652. E= -.76042465E+03 F= -.76960668E+03 E0= -.76960668E+03 EK= 0.91820E+01 SP= 0.00E+00 SK= 0.00E+00
3498 T= 614. E= -.75920878E+03 F= -.76785935E+03 E0= -.76785935E+03 EK= 0.86506E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.736882396128E+03 0.28672E+02 -0.83224E+03 2592 0.189E+02
DAV: 2 -0.773845582304E+03 -0.36963E+02 -0.36934E+02 3024 0.348E+01
DAV: 3 -0.774277547999E+03 -0.43197E+00 -0.43186E+00 3060 0.398E+00
DAV: 4 -0.774288768674E+03 -0.11221E-01 -0.11219E-01 3204 0.580E-01 0.158E+01
DAV: 5 -0.768946608361E+03 0.53422E+01 -0.69589E+00 3204 0.729E+00 0.820E+00
DAV: 6 -0.767906285939E+03 0.10403E+01 -0.70342E+00 3168 0.633E+00 0.273E+00
DAV: 7 -0.767932672486E+03 -0.26387E-01 -0.12419E+00 3132 0.264E+00 0.221E+00
DAV: 8 -0.767929473588E+03 0.31989E-02 -0.13141E-01 3240 0.851E-01 0.987E-01
DAV: 9 -0.767919580153E+03 0.98934E-02 -0.28997E-02 3168 0.453E-01 0.419E-01
DAV: 10 -0.767917219720E+03 0.23604E-02 -0.94328E-03 3348 0.347E-01 0.158E-01
DAV: 11 -0.767917318780E+03 -0.99060E-04 -0.64188E-03 3168 0.189E-01 0.139E-01
DAV: 12 -0.767917161758E+03 0.15702E-03 -0.51016E-04 3168 0.506E-02 0.974E-02
DAV: 13 -0.767916910693E+03 0.25107E-03 -0.66394E-04 3168 0.945E-02 0.418E-02
DAV: 14 -0.767916869743E+03 0.40949E-04 -0.28869E-04 3384 0.611E-02 0.426E-02
DAV: 15 -0.767916862955E+03 0.67885E-05 -0.20401E-04 3060 0.356E-02 0.125E-02
DAV: 16 -0.767916863484E+03 -0.52906E-06 -0.18396E-05 2052 0.941E-03
3499 T= 863. E= -.75575550E+03 F= -.76791686E+03 E0= -.76792374E+03 EK= 0.12161E+02 SP= 0.00E+00 SK= 0.00E+00
3500 T= 786. E= -.75751088E+03 F= -.76858654E+03 E0= -.76858654E+03 EK= 0.11076E+02 SP= 0.00E+00 SK= 0.00E+00
3501 T= 758. E= -.75848142E+03 F= -.76916388E+03 E0= -.76916388E+03 EK= 0.10682E+02 SP= 0.00E+00 SK= 0.00E+00
3502 T= 635. E= -.75919484E+03 F= -.76814564E+03 E0= -.76814564E+03 EK= 0.89508E+01 SP= 0.00E+00 SK= 0.00E+00
3503 T= 602. E= -.75916555E+03 F= -.76765352E+03 E0= -.76765352E+03 EK= 0.84880E+01 SP= 0.00E+00 SK= 0.00E+00
3504 T= 666. E= -.75904622E+03 F= -.76843338E+03 E0= -.76843338E+03 EK= 0.93872E+01 SP= 0.00E+00 SK= 0.00E+00
3505 T= 654. E= -.75880267E+03 F= -.76801028E+03 E0= -.76801028E+03 EK= 0.92076E+01 SP= 0.00E+00 SK= 0.00E+00
3506 T= 657. E= -.75890904E+03 F= -.76816409E+03 E0= -.76816409E+03 EK= 0.92551E+01 SP= 0.00E+00 SK= 0.00E+00
3507 T= 657. E= -.75936753E+03 F= -.76862075E+03 E0= -.76862075E+03 EK= 0.92532E+01 SP= 0.00E+00 SK= 0.00E+00
3508 T= 640. E= -.75988756E+03 F= -.76890769E+03 E0= -.76890769E+03 EK= 0.90201E+01 SP= 0.00E+00 SK= 0.00E+00
3509 T= 645. E= -.76028607E+03 F= -.76937708E+03 E0= -.76937708E+03 EK= 0.90910E+01 SP= 0.00E+00 SK= 0.00E+00
3510 T= 669. E= -.76096281E+03 F= -.77038624E+03 E0= -.77038624E+03 EK= 0.94234E+01 SP= 0.00E+00 SK= 0.00E+00
3511 T= 618. E= -.76142429E+03 F= -.77012968E+03 E0= -.77012968E+03 EK= 0.87054E+01 SP= 0.00E+00 SK= 0.00E+00
3512 T= 591. E= -.76166803E+03 F= -.76999500E+03 E0= -.76999500E+03 EK= 0.83270E+01 SP= 0.00E+00 SK= 0.00E+00
3513 T= 633. E= -.76159781E+03 F= -.77051137E+03 E0= -.77051137E+03 EK= 0.89136E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.718359232319E+03 0.49558E+02 -0.11398E+04 2592 0.221E+02
DAV: 2 -0.775802686986E+03 -0.57443E+02 -0.57383E+02 3168 0.438E+01
DAV: 3 -0.776480796357E+03 -0.67811E+00 -0.67794E+00 3132 0.500E+00
DAV: 4 -0.776496537768E+03 -0.15741E-01 -0.15739E-01 3204 0.706E-01 0.171E+01
DAV: 5 -0.770203183995E+03 0.62934E+01 -0.82174E+00 3096 0.859E+00 0.862E+00
DAV: 6 -0.769136585005E+03 0.10666E+01 -0.83205E+00 3168 0.709E+00 0.323E+00
DAV: 7 -0.769157546676E+03 -0.20962E-01 -0.14402E+00 3060 0.302E+00 0.235E+00
DAV: 8 -0.769155510167E+03 0.20365E-02 -0.19519E-01 3168 0.109E+00 0.932E-01
DAV: 9 -0.769146687937E+03 0.88222E-02 -0.27205E-02 3168 0.489E-01 0.406E-01
DAV: 10 -0.769144096196E+03 0.25917E-02 -0.11062E-02 3240 0.432E-01 0.153E-01
DAV: 11 -0.769144551797E+03 -0.45560E-03 -0.83356E-03 3060 0.205E-01 0.163E-01
DAV: 12 -0.769144422751E+03 0.12905E-03 -0.35916E-04 3168 0.401E-02 0.132E-01
DAV: 13 -0.769144068393E+03 0.35436E-03 -0.97990E-04 3168 0.941E-02 0.578E-02
DAV: 14 -0.769144003542E+03 0.64851E-04 -0.40451E-04 3276 0.835E-02 0.703E-02
DAV: 15 -0.769143959283E+03 0.44259E-04 -0.36174E-04 3168 0.535E-02 0.269E-02
DAV: 16 -0.769143961277E+03 -0.19938E-05 -0.60813E-05 2844 0.163E-02
3514 T= 656. E= -.75990695E+03 F= -.76914396E+03 E0= -.76914787E+03 EK= 0.92370E+01 SP= 0.00E+00 SK= 0.00E+00
3515 T= 644. E= -.76195393E+03 F= -.77102330E+03 E0= -.77102330E+03 EK= 0.90694E+01 SP= 0.00E+00 SK= 0.00E+00
3516 T= 627. E= -.76245701E+03 F= -.77129462E+03 E0= -.77129462E+03 EK= 0.88376E+01 SP= 0.00E+00 SK= 0.00E+00
3517 T= 609. E= -.76256339E+03 F= -.77115037E+03 E0= -.77115037E+03 EK= 0.85870E+01 SP= 0.00E+00 SK= 0.00E+00
3518 T= 599. E= -.76248945E+03 F= -.77093055E+03 E0= -.77093055E+03 EK= 0.84411E+01 SP= 0.00E+00 SK= 0.00E+00
3519 T= 592. E= -.76299950E+03 F= -.77133857E+03 E0= -.77133857E+03 EK= 0.83391E+01 SP= 0.00E+00 SK= 0.00E+00
3520 T= 587. E= -.76367340E+03 F= -.77194845E+03 E0= -.77194845E+03 EK= 0.82750E+01 SP= 0.00E+00 SK= 0.00E+00
3521 T= 598. E= -.76377537E+03 F= -.77220353E+03 E0= -.77220353E+03 EK= 0.84282E+01 SP= 0.00E+00 SK= 0.00E+00
3522 T= 622. E= -.76383007E+03 F= -.77259810E+03 E0= -.77259810E+03 EK= 0.87680E+01 SP= 0.00E+00 SK= 0.00E+00
3523 T= 635. E= -.76389382E+03 F= -.77284436E+03 E0= -.77284436E+03 EK= 0.89505E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.740303488667E+03 0.28840E+02 -0.87061E+03 2592 0.194E+02
DAV: 2 -0.777123459700E+03 -0.36820E+02 -0.36802E+02 3168 0.347E+01
DAV: 3 -0.777520137831E+03 -0.39668E+00 -0.39661E+00 3168 0.377E+00
DAV: 4 -0.777530162709E+03 -0.10025E-01 -0.10023E-01 3168 0.555E-01 0.153E+01
DAV: 5 -0.772606678581E+03 0.49235E+01 -0.58182E+00 3204 0.673E+00 0.800E+00
DAV: 6 -0.771510910559E+03 0.10958E+01 -0.67640E+00 3168 0.630E+00 0.238E+00
DAV: 7 -0.771562985635E+03 -0.52075E-01 -0.12817E+00 3168 0.274E+00 0.219E+00
DAV: 8 -0.771559960889E+03 0.30247E-02 -0.10865E-01 3132 0.728E-01 0.119E+00
DAV: 9 -0.771550062729E+03 0.98982E-02 -0.37189E-02 3168 0.465E-01 0.535E-01
DAV: 10 -0.771546572149E+03 0.34906E-02 -0.12584E-02 3456 0.459E-01 0.238E-01
DAV: 11 -0.771546634910E+03 -0.62761E-04 -0.13701E-02 3168 0.286E-01 0.160E-01
DAV: 12 -0.771546376373E+03 0.25854E-03 -0.15983E-03 3132 0.928E-02 0.890E-02
DAV: 13 -0.771546187066E+03 0.18931E-03 -0.48840E-04 3168 0.755E-02 0.399E-02
DAV: 14 -0.771546059002E+03 0.12806E-03 -0.25406E-04 3312 0.986E-02 0.260E-02
DAV: 15 -0.771546059081E+03 -0.78464E-07 -0.29901E-04 3168 0.483E-02 0.162E-02
DAV: 16 -0.771546062273E+03 -0.31925E-05 -0.49094E-05 2916 0.142E-02
3524 T= 608. E= -.76297924E+03 F= -.77154606E+03 E0= -.77155365E+03 EK= 0.85668E+01 SP= 0.00E+00 SK= 0.00E+00
3525 T= 592. E= -.76434578E+03 F= -.77268764E+03 E0= -.77268764E+03 EK= 0.83419E+01 SP= 0.00E+00 SK= 0.00E+00
3526 T= 566. E= -.76453057E+03 F= -.77250472E+03 E0= -.77250472E+03 EK= 0.79741E+01 SP= 0.00E+00 SK= 0.00E+00
3527 T= 533. E= -.76478840E+03 F= -.77229182E+03 E0= -.77229182E+03 EK= 0.75034E+01 SP= 0.00E+00 SK= 0.00E+00
3528 T= 560. E= -.76452887E+03 F= -.77241777E+03 E0= -.77241777E+03 EK= 0.78889E+01 SP= 0.00E+00 SK= 0.00E+00
3529 T= 590. E= -.76435847E+03 F= -.77267552E+03 E0= -.77267552E+03 EK= 0.83170E+01 SP= 0.00E+00 SK= 0.00E+00
3530 T= 607. E= -.76470971E+03 F= -.77326034E+03 E0= -.77326034E+03 EK= 0.85506E+01 SP= 0.00E+00 SK= 0.00E+00
3531 T= 555. E= -.76517488E+03 F= -.77300002E+03 E0= -.77300002E+03 EK= 0.78251E+01 SP= 0.00E+00 SK= 0.00E+00
3532 T= 536. E= -.76535032E+03 F= -.77290358E+03 E0= -.77290358E+03 EK= 0.75533E+01 SP= 0.00E+00 SK= 0.00E+00
3533 T= 539. E= -.76538474E+03 F= -.77297283E+03 E0= -.77297283E+03 EK= 0.75881E+01 SP= 0.00E+00 SK= 0.00E+00
3534 T= 513. E= -.76530579E+03 F= -.77253425E+03 E0= -.77253425E+03 EK= 0.72285E+01 SP= 0.00E+00 SK= 0.00E+00
3535 T= 528. E= -.76538814E+03 F= -.77283235E+03 E0= -.77283235E+03 EK= 0.74442E+01 SP= 0.00E+00 SK= 0.00E+00
3536 T= 528. E= -.76531404E+03 F= -.77275898E+03 E0= -.77275898E+03 EK= 0.74449E+01 SP= 0.00E+00 SK= 0.00E+00
3537 T= 520. E= -.76539120E+03 F= -.77271573E+03 E0= -.77271573E+03 EK= 0.73245E+01 SP= 0.00E+00 SK= 0.00E+00
3538 T= 499. E= -.76556355E+03 F= -.77259403E+03 E0= -.77259403E+03 EK= 0.70305E+01 SP= 0.00E+00 SK= 0.00E+00
3539 T= 509. E= -.76569543E+03 F= -.77286112E+03 E0= -.77286112E+03 EK= 0.71657E+01 SP= 0.00E+00 SK= 0.00E+00
3540 T= 486. E= -.76609592E+03 F= -.77294206E+03 E0= -.77294206E+03 EK= 0.68461E+01 SP= 0.00E+00 SK= 0.00E+00
3541 T= 436. E= -.76653814E+03 F= -.77268775E+03 E0= -.77268775E+03 EK= 0.61496E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.700338464469E+03 0.71208E+02 -0.14145E+04 2592 0.246E+02
DAV: 2 -0.778852177459E+03 -0.78514E+02 -0.78410E+02 2880 0.508E+01
DAV: 3 -0.779944956941E+03 -0.10928E+01 -0.10923E+01 3168 0.634E+00
DAV: 4 -0.779969280640E+03 -0.24324E-01 -0.24319E-01 3024 0.878E-01 0.171E+01
DAV: 5 -0.773334301868E+03 0.66350E+01 -0.78265E+00 3276 0.793E+00 0.900E+00
DAV: 6 -0.771854984661E+03 0.14793E+01 -0.87977E+00 3168 0.718E+00 0.283E+00
DAV: 7 -0.771929682736E+03 -0.74698E-01 -0.16393E+00 3132 0.305E+00 0.215E+00
DAV: 8 -0.771920882210E+03 0.88005E-02 -0.16523E-01 3168 0.979E-01 0.104E+00
DAV: 9 -0.771910906676E+03 0.99755E-02 -0.33904E-02 3168 0.493E-01 0.388E-01
DAV: 10 -0.771908172137E+03 0.27345E-02 -0.11193E-02 3348 0.411E-01 0.166E-01
DAV: 11 -0.771908357587E+03 -0.18545E-03 -0.84659E-03 3168 0.221E-01 0.151E-01
DAV: 12 -0.771908131243E+03 0.22634E-03 -0.70507E-04 3168 0.591E-02 0.104E-01
DAV: 13 -0.771907808971E+03 0.32227E-03 -0.93168E-04 3168 0.938E-02 0.447E-02
DAV: 14 -0.771907734481E+03 0.74490E-04 -0.29684E-04 3384 0.748E-02 0.539E-02
DAV: 15 -0.771907717659E+03 0.16822E-04 -0.32729E-04 3168 0.463E-02 0.146E-02
DAV: 16 -0.771907719277E+03 -0.16180E-05 -0.27223E-05 2052 0.113E-02
3542 T= 453. E= -.76552861E+03 F= -.77190772E+03 E0= -.77191337E+03 EK= 0.63791E+01 SP= 0.00E+00 SK= 0.00E+00
3543 T= 477. E= -.76626227E+03 F= -.77298410E+03 E0= -.77298410E+03 EK= 0.67218E+01 SP= 0.00E+00 SK= 0.00E+00
3544 T= 504. E= -.76636214E+03 F= -.77347019E+03 E0= -.77347019E+03 EK= 0.71080E+01 SP= 0.00E+00 SK= 0.00E+00
3545 T= 532. E= -.76625597E+03 F= -.77374731E+03 E0= -.77374731E+03 EK= 0.74913E+01 SP= 0.00E+00 SK= 0.00E+00
3546 T= 545. E= -.76607777E+03 F= -.77375276E+03 E0= -.77375276E+03 EK= 0.76750E+01 SP= 0.00E+00 SK= 0.00E+00
3547 T= 549. E= -.76582247E+03 F= -.77355551E+03 E0= -.77355551E+03 EK= 0.77330E+01 SP= 0.00E+00 SK= 0.00E+00
3548 T= 550. E= -.76552516E+03 F= -.77327686E+03 E0= -.77327686E+03 EK= 0.77517E+01 SP= 0.00E+00 SK= 0.00E+00
3549 T= 560. E= -.76513630E+03 F= -.77302186E+03 E0= -.77302186E+03 EK= 0.78856E+01 SP= 0.00E+00 SK= 0.00E+00
3550 T= 554. E= -.76510495E+03 F= -.77290626E+03 E0= -.77290626E+03 EK= 0.78013E+01 SP= 0.00E+00 SK= 0.00E+00
3551 T= 542. E= -.76520983E+03 F= -.77284525E+03 E0= -.77284525E+03 EK= 0.76354E+01 SP= 0.00E+00 SK= 0.00E+00
3552 T= 548. E= -.76501686E+03 F= -.77273999E+03 E0= -.77273999E+03 EK= 0.77231E+01 SP= 0.00E+00 SK= 0.00E+00
3553 T= 588. E= -.76462094E+03 F= -.77290723E+03 E0= -.77290723E+03 EK= 0.82863E+01 SP= 0.00E+00 SK= 0.00E+00
3554 T= 609. E= -.76456580E+03 F= -.77314027E+03 E0= -.77314027E+03 EK= 0.85745E+01 SP= 0.00E+00 SK= 0.00E+00
3555 T= 609. E= -.76482355E+03 F= -.77339950E+03 E0= -.77339950E+03 EK= 0.85759E+01 SP= 0.00E+00 SK= 0.00E+00
3556 T= 605. E= -.76467500E+03 F= -.77319521E+03 E0= -.77319521E+03 EK= 0.85202E+01 SP= 0.00E+00 SK= 0.00E+00
3557 T= 602. E= -.76440844E+03 F= -.77288603E+03 E0= -.77288603E+03 EK= 0.84776E+01 SP= 0.00E+00 SK= 0.00E+00
3558 T= 551. E= -.76458510E+03 F= -.77234199E+03 E0= -.77234199E+03 EK= 0.77569E+01 SP= 0.00E+00 SK= 0.00E+00
3559 T= 503. E= -.76473580E+03 F= -.77182908E+03 E0= -.77182908E+03 EK= 0.70933E+01 SP= 0.00E+00 SK= 0.00E+00
3560 T= 520. E= -.76466339E+03 F= -.77199452E+03 E0= -.77199452E+03 EK= 0.73311E+01 SP= 0.00E+00 SK= 0.00E+00
3561 T= 534. E= -.76497103E+03 F= -.77249831E+03 E0= -.77249831E+03 EK= 0.75273E+01 SP= 0.00E+00 SK= 0.00E+00
3562 T= 546. E= -.76553906E+03 F= -.77322534E+03 E0= -.77322534E+03 EK= 0.76863E+01 SP= 0.00E+00 SK= 0.00E+00
3563 T= 560. E= -.76537098E+03 F= -.77326349E+03 E0= -.77326349E+03 EK= 0.78925E+01 SP= 0.00E+00 SK= 0.00E+00
3564 T= 579. E= -.76566946E+03 F= -.77382297E+03 E0= -.77382297E+03 EK= 0.81535E+01 SP= 0.00E+00 SK= 0.00E+00
3565 T= 560. E= -.76587188E+03 F= -.77376841E+03 E0= -.77376841E+03 EK= 0.78965E+01 SP= 0.00E+00 SK= 0.00E+00
3566 T= 528. E= -.76609679E+03 F= -.77353225E+03 E0= -.77353225E+03 EK= 0.74355E+01 SP= 0.00E+00 SK= 0.00E+00
3567 T= 520. E= -.76595598E+03 F= -.77327561E+03 E0= -.77327561E+03 EK= 0.73196E+01 SP= 0.00E+00 SK= 0.00E+00
3568 T= 537. E= -.76553961E+03 F= -.77310637E+03 E0= -.77310637E+03 EK= 0.75668E+01 SP= 0.00E+00 SK= 0.00E+00
3569 T= 557. E= -.76499702E+03 F= -.77283922E+03 E0= -.77283922E+03 EK= 0.78422E+01 SP= 0.00E+00 SK= 0.00E+00
3570 T= 578. E= -.76485583E+03 F= -.77299859E+03 E0= -.77299859E+03 EK= 0.81428E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.667878022523E+03 0.10403E+03 -0.16960E+04 2592 0.267E+02
DAV: 2 -0.780729402634E+03 -0.11285E+03 -0.11243E+03 3024 0.597E+01
DAV: 3 -0.782396023403E+03 -0.16666E+01 -0.16660E+01 3168 0.786E+00
DAV: 4 -0.782431068863E+03 -0.35045E-01 -0.35041E-01 3132 0.105E+00 0.195E+01
DAV: 5 -0.774183398239E+03 0.82477E+01 -0.11855E+01 3096 0.938E+00 0.998E+00
DAV: 6 -0.772584609062E+03 0.15988E+01 -0.90741E+00 3168 0.711E+00 0.376E+00
DAV: 7 -0.772630802992E+03 -0.46194E-01 -0.17651E+00 3168 0.327E+00 0.232E+00
DAV: 8 -0.772624805441E+03 0.59976E-02 -0.23566E-01 3096 0.110E+00 0.112E+00
DAV: 9 -0.772618483901E+03 0.63215E-02 -0.76119E-02 3168 0.548E-01 0.543E-01
DAV: 10 -0.772613769781E+03 0.47141E-02 -0.19360E-02 3204 0.414E-01 0.183E-01
DAV: 11 -0.772613274937E+03 0.49484E-03 -0.89384E-03 3168 0.270E-01 0.135E-01
DAV: 12 -0.772613169340E+03 0.10560E-03 -0.14509E-03 3168 0.870E-02 0.116E-01
DAV: 13 -0.772612821153E+03 0.34819E-03 -0.36066E-04 3168 0.746E-02 0.447E-02
DAV: 14 -0.772612647296E+03 0.17386E-03 -0.49802E-04 3384 0.951E-02 0.424E-02
DAV: 15 -0.772612643036E+03 0.42605E-05 -0.34142E-04 3168 0.512E-02 0.168E-02
DAV: 16 -0.772612644908E+03 -0.18721E-05 -0.51707E-05 2880 0.145E-02
3571 T= 608. E= -.76403935E+03 F= -.77261264E+03 E0= -.77262124E+03 EK= 0.85733E+01 SP= 0.00E+00 SK= 0.00E+00
3572 T= 573. E= -.76442701E+03 F= -.77250486E+03 E0= -.77250486E+03 EK= 0.80779E+01 SP= 0.00E+00 SK= 0.00E+00
3573 T= 575. E= -.76451509E+03 F= -.77261362E+03 E0= -.77261362E+03 EK= 0.80985E+01 SP= 0.00E+00 SK= 0.00E+00
3574 T= 543. E= -.76460440E+03 F= -.77224825E+03 E0= -.77224825E+03 EK= 0.76439E+01 SP= 0.00E+00 SK= 0.00E+00
3575 T= 549. E= -.76455320E+03 F= -.77229106E+03 E0= -.77229106E+03 EK= 0.77379E+01 SP= 0.00E+00 SK= 0.00E+00
3576 T= 587. E= -.76446879E+03 F= -.77274506E+03 E0= -.77274506E+03 EK= 0.82763E+01 SP= 0.00E+00 SK= 0.00E+00
3577 T= 575. E= -.76511790E+03 F= -.77321699E+03 E0= -.77321699E+03 EK= 0.80991E+01 SP= 0.00E+00 SK= 0.00E+00
3578 T= 559. E= -.76507445E+03 F= -.77295339E+03 E0= -.77295339E+03 EK= 0.78789E+01 SP= 0.00E+00 SK= 0.00E+00
3579 T= 607. E= -.76504351E+03 F= -.77359279E+03 E0= -.77359279E+03 EK= 0.85493E+01 SP= 0.00E+00 SK= 0.00E+00
3580 T= 605. E= -.76479841E+03 F= -.77332722E+03 E0= -.77332722E+03 EK= 0.85288E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751329806198E+03 0.21283E+02 -0.65967E+03 2592 0.168E+02
DAV: 2 -0.776568639166E+03 -0.25239E+02 -0.25227E+02 3168 0.289E+01
DAV: 3 -0.776835975478E+03 -0.26734E+00 -0.26730E+00 3168 0.310E+00
DAV: 4 -0.776842716417E+03 -0.67409E-02 -0.67402E-02 3168 0.456E-01 0.148E+01
DAV: 5 -0.772937366202E+03 0.39054E+01 -0.50972E+00 3060 0.601E+00 0.773E+00
DAV: 6 -0.772096930316E+03 0.84044E+00 -0.52143E+00 3168 0.543E+00 0.232E+00
DAV: 7 -0.772146542170E+03 -0.49612E-01 -0.97756E-01 3168 0.240E+00 0.191E+00
DAV: 8 -0.772145409834E+03 0.11323E-02 -0.94721E-02 3168 0.724E-01 0.941E-01
DAV: 9 -0.772139230683E+03 0.61792E-02 -0.24747E-02 3168 0.411E-01 0.376E-01
DAV: 10 -0.772138153080E+03 0.10776E-02 -0.85789E-03 3348 0.347E-01 0.179E-01
DAV: 11 -0.772138325595E+03 -0.17252E-03 -0.58946E-03 3132 0.173E-01 0.136E-01
DAV: 12 -0.772138219031E+03 0.10656E-03 -0.39031E-04 3168 0.448E-02 0.939E-02
DAV: 13 -0.772138039433E+03 0.17960E-03 -0.48883E-04 3168 0.785E-02 0.358E-02
DAV: 14 -0.772137988364E+03 0.51069E-04 -0.22609E-04 3420 0.662E-02 0.381E-02
DAV: 15 -0.772137975275E+03 0.13089E-04 -0.18833E-04 3168 0.407E-02 0.132E-02
DAV: 16 -0.772137976980E+03 -0.17046E-05 -0.27769E-05 2196 0.115E-02
3581 T= 608. E= -.76357565E+03 F= -.77213798E+03 E0= -.77214186E+03 EK= 0.85623E+01 SP= 0.00E+00 SK= 0.00E+00
3582 T= 594. E= -.76452968E+03 F= -.77290525E+03 E0= -.77290525E+03 EK= 0.83756E+01 SP= 0.00E+00 SK= 0.00E+00
3583 T= 575. E= -.76463560E+03 F= -.77273287E+03 E0= -.77273287E+03 EK= 0.80973E+01 SP= 0.00E+00 SK= 0.00E+00
3584 T= 559. E= -.76480274E+03 F= -.77268532E+03 E0= -.77268532E+03 EK= 0.78826E+01 SP= 0.00E+00 SK= 0.00E+00
3585 T= 556. E= -.76495882E+03 F= -.77278771E+03 E0= -.77278771E+03 EK= 0.78289E+01 SP= 0.00E+00 SK= 0.00E+00
3586 T= 573. E= -.76480324E+03 F= -.77287934E+03 E0= -.77287934E+03 EK= 0.80761E+01 SP= 0.00E+00 SK= 0.00E+00
3587 T= 614. E= -.76513599E+03 F= -.77378838E+03 E0= -.77378838E+03 EK= 0.86524E+01 SP= 0.00E+00 SK= 0.00E+00
3588 T= 585. E= -.76549621E+03 F= -.77373205E+03 E0= -.77373205E+03 EK= 0.82358E+01 SP= 0.00E+00 SK= 0.00E+00
3589 T= 594. E= -.76520096E+03 F= -.77357561E+03 E0= -.77357561E+03 EK= 0.83746E+01 SP= 0.00E+00 SK= 0.00E+00
3590 T= 596. E= -.76486764E+03 F= -.77325979E+03 E0= -.77325979E+03 EK= 0.83922E+01 SP= 0.00E+00 SK= 0.00E+00
3591 T= 577. E= -.76495796E+03 F= -.77308692E+03 E0= -.77308692E+03 EK= 0.81290E+01 SP= 0.00E+00 SK= 0.00E+00
3592 T= 570. E= -.76506001E+03 F= -.77308504E+03 E0= -.77308504E+03 EK= 0.80250E+01 SP= 0.00E+00 SK= 0.00E+00
3593 T= 607. E= -.76465074E+03 F= -.77320764E+03 E0= -.77320764E+03 EK= 0.85569E+01 SP= 0.00E+00 SK= 0.00E+00
3594 T= 639. E= -.76430925E+03 F= -.77330845E+03 E0= -.77330845E+03 EK= 0.89992E+01 SP= 0.00E+00 SK= 0.00E+00
3595 T= 608. E= -.76443791E+03 F= -.77300528E+03 E0= -.77300528E+03 EK= 0.85674E+01 SP= 0.00E+00 SK= 0.00E+00
3596 T= 563. E= -.76473253E+03 F= -.77266452E+03 E0= -.77266452E+03 EK= 0.79320E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.702365720334E+03 0.69772E+02 -0.13672E+04 2592 0.241E+02
DAV: 2 -0.778141483735E+03 -0.75776E+02 -0.75704E+02 3168 0.493E+01
DAV: 3 -0.778927318101E+03 -0.78583E+00 -0.78569E+00 3132 0.547E+00
DAV: 4 -0.778942018081E+03 -0.14700E-01 -0.14698E-01 3132 0.705E-01 0.174E+01
DAV: 5 -0.772015757362E+03 0.69263E+01 -0.84655E+00 3060 0.783E+00 0.897E+00
DAV: 6 -0.770513175222E+03 0.15026E+01 -0.88177E+00 3168 0.682E+00 0.287E+00
DAV: 7 -0.770586532751E+03 -0.73358E-01 -0.15973E+00 3168 0.312E+00 0.213E+00
DAV: 8 -0.770588939211E+03 -0.24065E-02 -0.17248E-01 3096 0.102E+00 0.996E-01
DAV: 9 -0.770582781853E+03 0.61574E-02 -0.34810E-02 3168 0.468E-01 0.360E-01
DAV: 10 -0.770582054342E+03 0.72751E-03 -0.11960E-02 3276 0.354E-01 0.183E-01
DAV: 11 -0.770582353329E+03 -0.29899E-03 -0.68627E-03 3096 0.183E-01 0.138E-01
DAV: 12 -0.770582258558E+03 0.94772E-04 -0.60507E-04 3168 0.536E-02 0.855E-02
DAV: 13 -0.770582203375E+03 0.55183E-04 -0.72947E-04 3168 0.691E-02 0.389E-02
DAV: 14 -0.770582174701E+03 0.28675E-04 -0.12465E-04 3456 0.485E-02 0.301E-02
DAV: 15 -0.770582172634E+03 0.20665E-05 -0.10680E-04 3168 0.232E-02 0.130E-02
DAV: 16 -0.770582172079E+03 0.55513E-06 -0.60912E-06 1728 0.570E-03
3597 T= 559. E= -.76269928E+03 F= -.77058217E+03 E0= -.77058611E+03 EK= 0.78829E+01 SP= 0.00E+00 SK= 0.00E+00
3598 T= 561. E= -.76414144E+03 F= -.77204545E+03 E0= -.77204545E+03 EK= 0.79040E+01 SP= 0.00E+00 SK= 0.00E+00
3599 T= 559. E= -.76442590E+03 F= -.77230513E+03 E0= -.77230513E+03 EK= 0.78792E+01 SP= 0.00E+00 SK= 0.00E+00
3600 T= 552. E= -.76487743E+03 F= -.77265146E+03 E0= -.77265146E+03 EK= 0.77740E+01 SP= 0.00E+00 SK= 0.00E+00
3601 T= 582. E= -.76495646E+03 F= -.77315709E+03 E0= -.77315709E+03 EK= 0.82006E+01 SP= 0.00E+00 SK= 0.00E+00
3602 T= 589. E= -.76513412E+03 F= -.77343958E+03 E0= -.77343958E+03 EK= 0.83055E+01 SP= 0.00E+00 SK= 0.00E+00
3603 T= 611. E= -.76505537E+03 F= -.77365782E+03 E0= -.77365782E+03 EK= 0.86024E+01 SP= 0.00E+00 SK= 0.00E+00
3604 T= 579. E= -.76538774E+03 F= -.77354264E+03 E0= -.77354264E+03 EK= 0.81549E+01 SP= 0.00E+00 SK= 0.00E+00
3605 T= 536. E= -.76575104E+03 F= -.77330442E+03 E0= -.77330442E+03 EK= 0.75534E+01 SP= 0.00E+00 SK= 0.00E+00
3606 T= 544. E= -.76593584E+03 F= -.77360208E+03 E0= -.77360208E+03 EK= 0.76662E+01 SP= 0.00E+00 SK= 0.00E+00
3607 T= 541. E= -.76585681E+03 F= -.77347604E+03 E0= -.77347604E+03 EK= 0.76192E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.744715016087E+03 0.25867E+02 -0.78557E+03 2592 0.185E+02
DAV: 2 -0.777065311926E+03 -0.32350E+02 -0.32334E+02 3096 0.327E+01
DAV: 3 -0.777416526509E+03 -0.35121E+00 -0.35115E+00 3168 0.360E+00
DAV: 4 -0.777425750086E+03 -0.92236E-02 -0.92224E-02 3132 0.529E-01 0.159E+01
DAV: 5 -0.772578469601E+03 0.48473E+01 -0.54779E+00 3168 0.636E+00 0.839E+00
DAV: 6 -0.771454563245E+03 0.11239E+01 -0.65312E+00 3168 0.605E+00 0.234E+00
DAV: 7 -0.771515200119E+03 -0.60637E-01 -0.11700E+00 3168 0.252E+00 0.201E+00
DAV: 8 -0.771513502808E+03 0.16973E-02 -0.93787E-02 3168 0.685E-01 0.105E+00
DAV: 9 -0.771507879041E+03 0.56238E-02 -0.27668E-02 3168 0.397E-01 0.446E-01
DAV: 10 -0.771506054970E+03 0.18241E-02 -0.11208E-02 3600 0.382E-01 0.205E-01
DAV: 11 -0.771506269257E+03 -0.21429E-03 -0.76719E-03 3168 0.194E-01 0.131E-01
DAV: 12 -0.771506179872E+03 0.89385E-04 -0.66968E-04 3168 0.574E-02 0.777E-02
DAV: 13 -0.771506121983E+03 0.57889E-04 -0.34374E-04 3168 0.527E-02 0.348E-02
DAV: 14 -0.771506093267E+03 0.28716E-04 -0.12054E-04 3456 0.521E-02 0.211E-02
DAV: 15 -0.771506090306E+03 0.29609E-05 -0.10162E-04 3168 0.273E-02 0.140E-02
DAV: 16 -0.771506090425E+03 -0.11903E-06 -0.13969E-05 1944 0.796E-03
3608 T= 532. E= -.76401058E+03 F= -.77150609E+03 E0= -.77151017E+03 EK= 0.74955E+01 SP= 0.00E+00 SK= 0.00E+00
3609 T= 547. E= -.76586084E+03 F= -.77356918E+03 E0= -.77356918E+03 EK= 0.77083E+01 SP= 0.00E+00 SK= 0.00E+00
3610 T= 554. E= -.76627090E+03 F= -.77407634E+03 E0= -.77407634E+03 EK= 0.78054E+01 SP= 0.00E+00 SK= 0.00E+00
3611 T= 528. E= -.76694992E+03 F= -.77439028E+03 E0= -.77439028E+03 EK= 0.74404E+01 SP= 0.00E+00 SK= 0.00E+00
3612 T= 506. E= -.76713600E+03 F= -.77426497E+03 E0= -.77426497E+03 EK= 0.71290E+01 SP= 0.00E+00 SK= 0.00E+00
3613 T= 502. E= -.76716739E+03 F= -.77424003E+03 E0= -.77424003E+03 EK= 0.70726E+01 SP= 0.00E+00 SK= 0.00E+00
3614 T= 545. E= -.76705142E+03 F= -.77472374E+03 E0= -.77472374E+03 EK= 0.76723E+01 SP= 0.00E+00 SK= 0.00E+00
3615 T= 550. E= -.76692844E+03 F= -.77467825E+03 E0= -.77467825E+03 EK= 0.77498E+01 SP= 0.00E+00 SK= 0.00E+00
3616 T= 534. E= -.76662583E+03 F= -.77414738E+03 E0= -.77414738E+03 EK= 0.75215E+01 SP= 0.00E+00 SK= 0.00E+00
3617 T= 538. E= -.76658520E+03 F= -.77416704E+03 E0= -.77416704E+03 EK= 0.75818E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753649140750E+03 0.17857E+02 -0.62744E+03 2592 0.164E+02
DAV: 2 -0.777239833644E+03 -0.23591E+02 -0.23579E+02 3168 0.282E+01
DAV: 3 -0.777487968534E+03 -0.24813E+00 -0.24810E+00 3168 0.299E+00
DAV: 4 -0.777494325106E+03 -0.63566E-02 -0.63558E-02 3168 0.444E-01 0.138E+01
DAV: 5 -0.773623278760E+03 0.38710E+01 -0.46146E+00 3096 0.614E+00 0.724E+00
DAV: 6 -0.772733812797E+03 0.88947E+00 -0.53189E+00 3168 0.576E+00 0.214E+00
DAV: 7 -0.772777913283E+03 -0.44100E-01 -0.10170E+00 3168 0.242E+00 0.182E+00
DAV: 8 -0.772774132213E+03 0.37811E-02 -0.89774E-02 3168 0.657E-01 0.980E-01
DAV: 9 -0.772768308804E+03 0.58234E-02 -0.24233E-02 3168 0.371E-01 0.471E-01
DAV: 10 -0.772766108936E+03 0.21999E-02 -0.71371E-03 3240 0.333E-01 0.175E-01
DAV: 11 -0.772766084994E+03 0.23941E-04 -0.77244E-03 3168 0.220E-01 0.107E-01
DAV: 12 -0.772766011920E+03 0.73074E-04 -0.93274E-04 3168 0.720E-02 0.687E-02
DAV: 13 -0.772765934527E+03 0.77393E-04 -0.16982E-04 3168 0.419E-02 0.339E-02
DAV: 14 -0.772765877509E+03 0.57018E-04 -0.17264E-04 3168 0.620E-02 0.254E-02
DAV: 15 -0.772765879325E+03 -0.18159E-05 -0.12726E-04 3168 0.263E-02 0.132E-02
DAV: 16 -0.772765878696E+03 0.62888E-06 -0.16570E-05 1908 0.948E-03
3618 T= 526. E= -.76535236E+03 F= -.77276588E+03 E0= -.77276990E+03 EK= 0.74135E+01 SP= 0.00E+00 SK= 0.00E+00
3619 T= 530. E= -.76644535E+03 F= -.77391767E+03 E0= -.77391767E+03 EK= 0.74723E+01 SP= 0.00E+00 SK= 0.00E+00
3620 T= 523. E= -.76705127E+03 F= -.77442228E+03 E0= -.77442228E+03 EK= 0.73710E+01 SP= 0.00E+00 SK= 0.00E+00
3621 T= 522. E= -.76628228E+03 F= -.77364389E+03 E0= -.77364389E+03 EK= 0.73616E+01 SP= 0.00E+00 SK= 0.00E+00
3622 T= 570. E= -.76598647E+03 F= -.77402233E+03 E0= -.77402233E+03 EK= 0.80359E+01 SP= 0.00E+00 SK= 0.00E+00
3623 T= 507. E= -.76571518E+03 F= -.77286515E+03 E0= -.77286515E+03 EK= 0.71500E+01 SP= 0.00E+00 SK= 0.00E+00
3624 T= 494. E= -.76579522E+03 F= -.77275435E+03 E0= -.77275435E+03 EK= 0.69591E+01 SP= 0.00E+00 SK= 0.00E+00
3625 T= 490. E= -.76587257E+03 F= -.77277290E+03 E0= -.77277290E+03 EK= 0.69003E+01 SP= 0.00E+00 SK= 0.00E+00
3626 T= 553. E= -.76591463E+03 F= -.77371163E+03 E0= -.77371163E+03 EK= 0.77970E+01 SP= 0.00E+00 SK= 0.00E+00
3627 T= 577. E= -.76580023E+03 F= -.77393499E+03 E0= -.77393499E+03 EK= 0.81348E+01 SP= 0.00E+00 SK= 0.00E+00
3628 T= 583. E= -.76581120E+03 F= -.77402861E+03 E0= -.77402861E+03 EK= 0.82174E+01 SP= 0.00E+00 SK= 0.00E+00
3629 T= 555. E= -.76598544E+03 F= -.77380431E+03 E0= -.77380431E+03 EK= 0.78189E+01 SP= 0.00E+00 SK= 0.00E+00
3630 T= 532. E= -.76604569E+03 F= -.77353812E+03 E0= -.77353812E+03 EK= 0.74924E+01 SP= 0.00E+00 SK= 0.00E+00
3631 T= 549. E= -.76585623E+03 F= -.77358987E+03 E0= -.77358987E+03 EK= 0.77336E+01 SP= 0.00E+00 SK= 0.00E+00
3632 T= 572. E= -.76562972E+03 F= -.77368369E+03 E0= -.77368369E+03 EK= 0.80540E+01 SP= 0.00E+00 SK= 0.00E+00
3633 T= 603. E= -.76526020E+03 F= -.77375045E+03 E0= -.77375045E+03 EK= 0.84903E+01 SP= 0.00E+00 SK= 0.00E+00
3634 T= 606. E= -.76520486E+03 F= -.77374520E+03 E0= -.77374520E+03 EK= 0.85403E+01 SP= 0.00E+00 SK= 0.00E+00
3635 T= 589. E= -.76513930E+03 F= -.77343523E+03 E0= -.77343523E+03 EK= 0.82959E+01 SP= 0.00E+00 SK= 0.00E+00
3636 T= 564. E= -.76474559E+03 F= -.77269136E+03 E0= -.77269136E+03 EK= 0.79458E+01 SP= 0.00E+00 SK= 0.00E+00
3637 T= 547. E= -.76472870E+03 F= -.77243448E+03 E0= -.77243448E+03 EK= 0.77058E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.703070893462E+03 0.69695E+02 -0.13979E+04 2592 0.244E+02
DAV: 2 -0.778208728975E+03 -0.75138E+02 -0.75072E+02 3024 0.495E+01
DAV: 3 -0.779118317049E+03 -0.90959E+00 -0.90938E+00 3168 0.583E+00
DAV: 4 -0.779139185783E+03 -0.20869E-01 -0.20866E-01 3024 0.818E-01 0.178E+01
DAV: 5 -0.772431155700E+03 0.67080E+01 -0.81251E+00 3168 0.756E+00 0.935E+00
DAV: 6 -0.770956864577E+03 0.14743E+01 -0.85261E+00 3096 0.673E+00 0.286E+00
DAV: 7 -0.771035872305E+03 -0.79008E-01 -0.14967E+00 3168 0.293E+00 0.217E+00
DAV: 8 -0.771039237592E+03 -0.33653E-02 -0.13692E-01 3168 0.842E-01 0.106E+00
DAV: 9 -0.771035186381E+03 0.40512E-02 -0.27353E-02 3168 0.432E-01 0.407E-01
DAV: 10 -0.771034696636E+03 0.48975E-03 -0.84070E-03 3276 0.300E-01 0.162E-01
DAV: 11 -0.771034817629E+03 -0.12099E-03 -0.48589E-03 3168 0.160E-01 0.109E-01
DAV: 12 -0.771034751158E+03 0.66471E-04 -0.42893E-04 3168 0.491E-02 0.615E-02
DAV: 13 -0.771034697573E+03 0.53585E-04 -0.33263E-04 3168 0.624E-02 0.257E-02
DAV: 14 -0.771034672895E+03 0.24677E-04 -0.11502E-04 3456 0.443E-02 0.207E-02
DAV: 15 -0.771034673105E+03 -0.20943E-06 -0.87484E-05 3168 0.224E-02
3638 T= 552. E= -.76326134E+03 F= -.77103467E+03 E0= -.77103900E+03 EK= 0.77733E+01 SP= 0.00E+00 SK= 0.00E+00
3639 T= 579. E= -.76460717E+03 F= -.77276340E+03 E0= -.77276340E+03 EK= 0.81562E+01 SP= 0.00E+00 SK= 0.00E+00
3640 T= 631. E= -.76471326E+03 F= -.77360279E+03 E0= -.77360279E+03 EK= 0.88895E+01 SP= 0.00E+00 SK= 0.00E+00
3641 T= 646. E= -.76474947E+03 F= -.77384599E+03 E0= -.77384599E+03 EK= 0.90965E+01 SP= 0.00E+00 SK= 0.00E+00
3642 T= 634. E= -.76458771E+03 F= -.77352642E+03 E0= -.77352642E+03 EK= 0.89387E+01 SP= 0.00E+00 SK= 0.00E+00
3643 T= 595. E= -.76472316E+03 F= -.77310717E+03 E0= -.77310717E+03 EK= 0.83840E+01 SP= 0.00E+00 SK= 0.00E+00
3644 T= 532. E= -.76520909E+03 F= -.77270589E+03 E0= -.77270589E+03 EK= 0.74968E+01 SP= 0.00E+00 SK= 0.00E+00
3645 T= 507. E= -.76527606E+03 F= -.77242070E+03 E0= -.77242070E+03 EK= 0.71446E+01 SP= 0.00E+00 SK= 0.00E+00
3646 T= 498. E= -.76545192E+03 F= -.77247295E+03 E0= -.77247295E+03 EK= 0.70210E+01 SP= 0.00E+00 SK= 0.00E+00
3647 T= 497. E= -.76550860E+03 F= -.77250434E+03 E0= -.77250434E+03 EK= 0.69957E+01 SP= 0.00E+00 SK= 0.00E+00
3648 T= 497. E= -.76555474E+03 F= -.77255180E+03 E0= -.77255180E+03 EK= 0.69971E+01 SP= 0.00E+00 SK= 0.00E+00
3649 T= 495. E= -.76569849E+03 F= -.77267155E+03 E0= -.77267155E+03 EK= 0.69731E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745622167549E+03 0.25413E+02 -0.72362E+03 2592 0.176E+02
DAV: 2 -0.775697619291E+03 -0.30075E+02 -0.30057E+02 3168 0.313E+01
DAV: 3 -0.776037432539E+03 -0.33981E+00 -0.33974E+00 3168 0.352E+00
DAV: 4 -0.776046349858E+03 -0.89173E-02 -0.89159E-02 3168 0.513E-01 0.145E+01
DAV: 5 -0.771906040465E+03 0.41403E+01 -0.49308E+00 3132 0.596E+00 0.767E+00
DAV: 6 -0.770934708779E+03 0.97133E+00 -0.56559E+00 3168 0.573E+00 0.225E+00
DAV: 7 -0.770987770629E+03 -0.53062E-01 -0.10796E+00 3168 0.245E+00 0.192E+00
DAV: 8 -0.770984025279E+03 0.37454E-02 -0.95285E-02 3168 0.720E-01 0.100E+00
DAV: 9 -0.770977934985E+03 0.60903E-02 -0.30004E-02 3168 0.415E-01 0.405E-01
DAV: 10 -0.770977036457E+03 0.89853E-03 -0.84248E-03 3276 0.313E-01 0.185E-01
DAV: 11 -0.770977180230E+03 -0.14377E-03 -0.64205E-03 3132 0.187E-01 0.124E-01
DAV: 12 -0.770977074732E+03 0.10550E-03 -0.69764E-04 3168 0.616E-02 0.695E-02
DAV: 13 -0.770977029240E+03 0.45492E-04 -0.27773E-04 3168 0.480E-02 0.308E-02
DAV: 14 -0.770976996403E+03 0.32837E-04 -0.11572E-04 3312 0.529E-02 0.204E-02
DAV: 15 -0.770976995650E+03 0.75303E-06 -0.90226E-05 3168 0.228E-02
3650 T= 495. E= -.76400394E+03 F= -.77097700E+03 E0= -.77098086E+03 EK= 0.69731E+01 SP= 0.00E+00 SK= 0.00E+00
3651 T= 514. E= -.76568134E+03 F= -.77291927E+03 E0= -.77291927E+03 EK= 0.72379E+01 SP= 0.00E+00 SK= 0.00E+00
3652 T= 517. E= -.76571901E+03 F= -.77300308E+03 E0= -.77300308E+03 EK= 0.72841E+01 SP= 0.00E+00 SK= 0.00E+00
3653 T= 542. E= -.76599869E+03 F= -.77364078E+03 E0= -.77364078E+03 EK= 0.76421E+01 SP= 0.00E+00 SK= 0.00E+00
3654 T= 526. E= -.76629330E+03 F= -.77369991E+03 E0= -.77369991E+03 EK= 0.74066E+01 SP= 0.00E+00 SK= 0.00E+00
3655 T= 546. E= -.76621629E+03 F= -.77391433E+03 E0= -.77391433E+03 EK= 0.76980E+01 SP= 0.00E+00 SK= 0.00E+00
3656 T= 589. E= -.76559424E+03 F= -.77388915E+03 E0= -.77388915E+03 EK= 0.82949E+01 SP= 0.00E+00 SK= 0.00E+00
3657 T= 598. E= -.76570558E+03 F= -.77413793E+03 E0= -.77413793E+03 EK= 0.84324E+01 SP= 0.00E+00 SK= 0.00E+00
3658 T= 584. E= -.76599772E+03 F= -.77422459E+03 E0= -.77422459E+03 EK= 0.82269E+01 SP= 0.00E+00 SK= 0.00E+00
3659 T= 608. E= -.76558666E+03 F= -.77414734E+03 E0= -.77414734E+03 EK= 0.85607E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748214805502E+03 0.22762E+02 -0.75640E+03 2592 0.180E+02
DAV: 2 -0.777994394960E+03 -0.29780E+02 -0.29766E+02 3096 0.314E+01
DAV: 3 -0.778309779471E+03 -0.31538E+00 -0.31534E+00 3132 0.335E+00
DAV: 4 -0.778317815832E+03 -0.80364E-02 -0.80354E-02 3168 0.493E-01 0.154E+01
DAV: 5 -0.774050484012E+03 0.42673E+01 -0.55500E+00 3096 0.607E+00 0.801E+00
DAV: 6 -0.773139441009E+03 0.91104E+00 -0.54213E+00 3168 0.552E+00 0.239E+00
DAV: 7 -0.773195747255E+03 -0.56306E-01 -0.10208E+00 3168 0.237E+00 0.193E+00
DAV: 8 -0.773193464476E+03 0.22828E-02 -0.79612E-02 3132 0.643E-01 0.997E-01
DAV: 9 -0.773187833056E+03 0.56314E-02 -0.25697E-02 3168 0.391E-01 0.356E-01
DAV: 10 -0.773186505638E+03 0.13274E-02 -0.69455E-03 3456 0.314E-01 0.173E-01
DAV: 11 -0.773186633250E+03 -0.12761E-03 -0.61538E-03 3168 0.186E-01 0.120E-01
DAV: 12 -0.773186501265E+03 0.13199E-03 -0.58461E-04 3168 0.571E-02 0.710E-02
DAV: 13 -0.773186389799E+03 0.11147E-03 -0.26349E-04 3168 0.586E-02 0.254E-02
DAV: 14 -0.773186343638E+03 0.46161E-04 -0.19111E-04 3384 0.595E-02 0.283E-02
DAV: 15 -0.773186345313E+03 -0.16749E-05 -0.14404E-04 3168 0.281E-02 0.127E-02
DAV: 16 -0.773186345262E+03 0.50990E-07 -0.11226E-05 1836 0.726E-03
3660 T= 614. E= -.76453751E+03 F= -.77318635E+03 E0= -.77319038E+03 EK= 0.86488E+01 SP= 0.00E+00 SK= 0.00E+00
3661 T= 592. E= -.76558528E+03 F= -.77392998E+03 E0= -.77392998E+03 EK= 0.83447E+01 SP= 0.00E+00 SK= 0.00E+00
3662 T= 588. E= -.76551098E+03 F= -.77379419E+03 E0= -.77379419E+03 EK= 0.82832E+01 SP= 0.00E+00 SK= 0.00E+00
3663 T= 554. E= -.76562344E+03 F= -.77342900E+03 E0= -.77342900E+03 EK= 0.78056E+01 SP= 0.00E+00 SK= 0.00E+00
3664 T= 547. E= -.76558408E+03 F= -.77329064E+03 E0= -.77329064E+03 EK= 0.77066E+01 SP= 0.00E+00 SK= 0.00E+00
3665 T= 535. E= -.76552561E+03 F= -.77306786E+03 E0= -.77306786E+03 EK= 0.75423E+01 SP= 0.00E+00 SK= 0.00E+00
3666 T= 534. E= -.76544710E+03 F= -.77296880E+03 E0= -.77296880E+03 EK= 0.75217E+01 SP= 0.00E+00 SK= 0.00E+00
3667 T= 558. E= -.76548905E+03 F= -.77335446E+03 E0= -.77335446E+03 EK= 0.78654E+01 SP= 0.00E+00 SK= 0.00E+00
3668 T= 536. E= -.76559115E+03 F= -.77314904E+03 E0= -.77314904E+03 EK= 0.75579E+01 SP= 0.00E+00 SK= 0.00E+00
3669 T= 535. E= -.76540499E+03 F= -.77293863E+03 E0= -.77293863E+03 EK= 0.75336E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750968969115E+03 0.22217E+02 -0.66363E+03 2592 0.168E+02
DAV: 2 -0.776373588097E+03 -0.25405E+02 -0.25393E+02 3132 0.290E+01
DAV: 3 -0.776641478768E+03 -0.26789E+00 -0.26785E+00 3132 0.310E+00
DAV: 4 -0.776648446908E+03 -0.69681E-02 -0.69673E-02 3168 0.458E-01 0.139E+01
DAV: 5 -0.772790825567E+03 0.38576E+01 -0.48064E+00 3168 0.607E+00 0.725E+00
DAV: 6 -0.771946195316E+03 0.84463E+00 -0.52611E+00 3168 0.557E+00 0.223E+00
DAV: 7 -0.771978517255E+03 -0.32322E-01 -0.94598E-01 3168 0.229E+00 0.188E+00
DAV: 8 -0.771974694830E+03 0.38224E-02 -0.85053E-02 3132 0.641E-01 0.927E-01
DAV: 9 -0.771967923314E+03 0.67715E-02 -0.21751E-02 3168 0.367E-01 0.379E-01
DAV: 10 -0.771966113029E+03 0.18103E-02 -0.76571E-03 3456 0.310E-01 0.138E-01
DAV: 11 -0.771966171801E+03 -0.58772E-04 -0.52114E-03 3168 0.176E-01 0.111E-01
DAV: 12 -0.771966041393E+03 0.13041E-03 -0.63198E-04 3168 0.624E-02 0.614E-02
DAV: 13 -0.771965933462E+03 0.10793E-03 -0.31927E-04 3168 0.635E-02 0.256E-02
DAV: 14 -0.771965895468E+03 0.37994E-04 -0.16202E-04 3420 0.538E-02 0.238E-02
DAV: 15 -0.771965900764E+03 -0.52958E-05 -0.12785E-04 3060 0.245E-02 0.130E-02
DAV: 16 -0.771965900114E+03 0.65019E-06 -0.62918E-06 1728 0.549E-03
3670 T= 580. E= -.76378832E+03 F= -.77196590E+03 E0= -.77196980E+03 EK= 0.81776E+01 SP= 0.00E+00 SK= 0.00E+00
3671 T= 555. E= -.76443874E+03 F= -.77226535E+03 E0= -.77226535E+03 EK= 0.78266E+01 SP= 0.00E+00 SK= 0.00E+00
3672 T= 615. E= -.76414963E+03 F= -.77281486E+03 E0= -.77281486E+03 EK= 0.86652E+01 SP= 0.00E+00 SK= 0.00E+00
3673 T= 587. E= -.76350272E+03 F= -.77177104E+03 E0= -.77177104E+03 EK= 0.82683E+01 SP= 0.00E+00 SK= 0.00E+00
3674 T= 581. E= -.76395258E+03 F= -.77214132E+03 E0= -.77214132E+03 EK= 0.81887E+01 SP= 0.00E+00 SK= 0.00E+00
3675 T= 561. E= -.76466815E+03 F= -.77257556E+03 E0= -.77257556E+03 EK= 0.79074E+01 SP= 0.00E+00 SK= 0.00E+00
3676 T= 575. E= -.76462713E+03 F= -.77272900E+03 E0= -.77272900E+03 EK= 0.81019E+01 SP= 0.00E+00 SK= 0.00E+00
3677 T= 651. E= -.76466531E+03 F= -.77383177E+03 E0= -.77383177E+03 EK= 0.91665E+01 SP= 0.00E+00 SK= 0.00E+00
3678 T= 621. E= -.76369377E+03 F= -.77244332E+03 E0= -.77244332E+03 EK= 0.87495E+01 SP= 0.00E+00 SK= 0.00E+00
3679 T= 650. E= -.76312258E+03 F= -.77227741E+03 E0= -.77227741E+03 EK= 0.91548E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.743754761425E+03 0.28211E+02 -0.76486E+03 2592 0.181E+02
DAV: 2 -0.775534405341E+03 -0.31780E+02 -0.31754E+02 3024 0.322E+01
DAV: 3 -0.775892754812E+03 -0.35835E+00 -0.35826E+00 3024 0.366E+00
DAV: 4 -0.775902470591E+03 -0.97158E-02 -0.97147E-02 3276 0.529E-01 0.149E+01
DAV: 5 -0.771287517259E+03 0.46150E+01 -0.58475E+00 3024 0.629E+00 0.776E+00
DAV: 6 -0.770262465076E+03 0.10251E+01 -0.60560E+00 3168 0.598E+00 0.232E+00
DAV: 7 -0.770331107641E+03 -0.68643E-01 -0.11582E+00 3168 0.236E+00 0.205E+00
DAV: 8 -0.770323856721E+03 0.72509E-02 -0.73764E-02 3096 0.605E-01 0.114E+00
DAV: 9 -0.770316154332E+03 0.77024E-02 -0.33959E-02 3168 0.445E-01 0.426E-01
DAV: 10 -0.770314290134E+03 0.18642E-02 -0.75400E-03 3384 0.323E-01 0.192E-01
DAV: 11 -0.770314180066E+03 0.11007E-03 -0.83626E-03 3168 0.239E-01 0.127E-01
DAV: 12 -0.770313992953E+03 0.18711E-03 -0.15467E-03 3168 0.108E-01 0.638E-02
DAV: 13 -0.770313915873E+03 0.77080E-04 -0.22455E-04 3240 0.506E-02 0.359E-02
DAV: 14 -0.770313822137E+03 0.93736E-04 -0.22579E-04 3528 0.778E-02 0.182E-02
DAV: 15 -0.770313831156E+03 -0.90194E-05 -0.16651E-04 3096 0.269E-02 0.143E-02
DAV: 16 -0.770313830178E+03 0.97838E-06 -0.88845E-06 2016 0.825E-03
3680 T= 627. E= -.76148462E+03 F= -.77031383E+03 E0= -.77031879E+03 EK= 0.88292E+01 SP= 0.00E+00 SK= 0.00E+00
3681 T= 646. E= -.76361894E+03 F= -.77271550E+03 E0= -.77271550E+03 EK= 0.90966E+01 SP= 0.00E+00 SK= 0.00E+00
3682 T= 636. E= -.76304872E+03 F= -.77201171E+03 E0= -.77201171E+03 EK= 0.89630E+01 SP= 0.00E+00 SK= 0.00E+00
3683 T= 733. E= -.76031383E+03 F= -.77064842E+03 E0= -.77064842E+03 EK= 0.10335E+02 SP= 0.00E+00 SK= 0.00E+00
3684 T= 898. E= -.75806909E+03 F= -.77071862E+03 E0= -.77071862E+03 EK= 0.12650E+02 SP= 0.00E+00 SK= 0.00E+00
3685 T= 716. E= -.75885001E+03 F= -.76893808E+03 E0= -.76893808E+03 EK= 0.10088E+02 SP= 0.00E+00 SK= 0.00E+00
3686 T= 681. E= -.75911573E+03 F= -.76871192E+03 E0= -.76871192E+03 EK= 0.95962E+01 SP= 0.00E+00 SK= 0.00E+00
3687 T= 635. E= -.75808899E+03 F= -.76703218E+03 E0= -.76703218E+03 EK= 0.89432E+01 SP= 0.00E+00 SK= 0.00E+00
3688 T= 826. E= -.75715263E+03 F= -.76879519E+03 E0= -.76879519E+03 EK= 0.11643E+02 SP= 0.00E+00 SK= 0.00E+00
3689 T= 831. E= -.75778244E+03 F= -.76949334E+03 E0= -.76949334E+03 EK= 0.11711E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745571631876E+03 0.24742E+02 -0.71566E+03 2592 0.175E+02
DAV: 2 -0.774909727415E+03 -0.29338E+02 -0.29316E+02 3024 0.311E+01
DAV: 3 -0.775226720003E+03 -0.31699E+00 -0.31693E+00 3060 0.342E+00
DAV: 4 -0.775235141604E+03 -0.84216E-02 -0.84204E-02 3168 0.504E-01 0.155E+01
DAV: 5 -0.769832713050E+03 0.54024E+01 -0.80962E+00 3492 0.876E+00 0.806E+00
DAV: 6 -0.768811212446E+03 0.10215E+01 -0.53184E+00 3168 0.595E+00 0.324E+00
DAV: 7 -0.768807004972E+03 0.42075E-02 -0.11555E+00 3132 0.259E+00 0.201E+00
DAV: 8 -0.768790268351E+03 0.16737E-01 -0.12751E-01 3168 0.820E-01 0.102E+00
DAV: 9 -0.768782201939E+03 0.80664E-02 -0.36122E-02 3024 0.468E-01 0.421E-01
DAV: 10 -0.768779336448E+03 0.28655E-02 -0.13225E-02 3420 0.351E-01 0.165E-01
DAV: 11 -0.768778828415E+03 0.50803E-03 -0.51579E-03 3276 0.231E-01 0.104E-01
DAV: 12 -0.768778836667E+03 -0.82520E-05 -0.13608E-03 3168 0.894E-02 0.857E-02
DAV: 13 -0.768778707715E+03 0.12895E-03 -0.28556E-04 3276 0.498E-02 0.360E-02
DAV: 14 -0.768778634439E+03 0.73275E-04 -0.21922E-04 3168 0.636E-02 0.223E-02
DAV: 15 -0.768778639433E+03 -0.49933E-05 -0.14840E-04 3132 0.279E-02 0.127E-02
DAV: 16 -0.768778637979E+03 0.14537E-05 -0.10975E-05 2052 0.869E-03
3690 T= 867. E= -.75655694E+03 F= -.76877864E+03 E0= -.76878505E+03 EK= 0.12222E+02 SP= 0.00E+00 SK= 0.00E+00
3691 T= 903. E= -.75565126E+03 F= -.76837759E+03 E0= -.76837759E+03 EK= 0.12726E+02 SP= 0.00E+00 SK= 0.00E+00
3692 T= 1146. E= -.75225850E+03 F= -.76840970E+03 E0= -.76840970E+03 EK= 0.16151E+02 SP= 0.00E+00 SK= 0.00E+00
3693 T= 934. E= -.75424203E+03 F= -.76739894E+03 E0= -.76739894E+03 EK= 0.13157E+02 SP= 0.00E+00 SK= 0.00E+00
3694 T= 834. E= -.75480785E+03 F= -.76656480E+03 E0= -.76656480E+03 EK= 0.11757E+02 SP= 0.00E+00 SK= 0.00E+00
3695 T= 754. E= -.75572600E+03 F= -.76635103E+03 E0= -.76635103E+03 EK= 0.10625E+02 SP= 0.00E+00 SK= 0.00E+00
3696 T= 696. E= -.75609910E+03 F= -.76589959E+03 E0= -.76589959E+03 EK= 0.98005E+01 SP= 0.00E+00 SK= 0.00E+00
3697 T= 661. E= -.75649900E+03 F= -.76580927E+03 E0= -.76580927E+03 EK= 0.93103E+01 SP= 0.00E+00 SK= 0.00E+00
3698 T= 710. E= -.75706272E+03 F= -.76706448E+03 E0= -.76706448E+03 EK= 0.10002E+02 SP= 0.00E+00 SK= 0.00E+00
3699 T= 731. E= -.75750196E+03 F= -.76780127E+03 E0= -.76780127E+03 EK= 0.10299E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.736563595672E+03 0.32215E+02 -0.81002E+03 2592 0.186E+02
DAV: 2 -0.772529192389E+03 -0.35966E+02 -0.35929E+02 3060 0.344E+01
DAV: 3 -0.772951351973E+03 -0.42216E+00 -0.42208E+00 3096 0.394E+00
DAV: 4 -0.772962311662E+03 -0.10960E-01 -0.10958E-01 3168 0.575E-01 0.162E+01
DAV: 5 -0.767524362097E+03 0.54379E+01 -0.78075E+00 3996 0.833E+00 0.858E+00
DAV: 6 -0.766365765377E+03 0.11586E+01 -0.55855E+00 3168 0.613E+00 0.318E+00
DAV: 7 -0.766385054252E+03 -0.19289E-01 -0.13372E+00 3132 0.287E+00 0.206E+00
DAV: 8 -0.766357179567E+03 0.27875E-01 -0.12704E-01 3168 0.865E-01 0.120E+00
DAV: 9 -0.766336721557E+03 0.20458E-01 -0.39174E-02 3168 0.611E-01 0.458E-01
DAV: 10 -0.766329414043E+03 0.73075E-02 -0.14539E-02 3312 0.532E-01 0.194E-01
DAV: 11 -0.766328053326E+03 0.13607E-02 -0.14452E-02 3168 0.398E-01 0.156E-01
DAV: 12 -0.766328110994E+03 -0.57667E-04 -0.37946E-03 3060 0.133E-01 0.154E-01
DAV: 13 -0.766327745099E+03 0.36590E-03 -0.49345E-04 3168 0.601E-02 0.803E-02
DAV: 14 -0.766327425740E+03 0.31936E-03 -0.77699E-04 3276 0.127E-01 0.316E-02
DAV: 15 -0.766327434693E+03 -0.89525E-05 -0.41953E-04 3168 0.507E-02 0.181E-02
DAV: 16 -0.766327438616E+03 -0.39233E-05 -0.87168E-05 3024 0.206E-02
3700 T= 700. E= -.75645837E+03 F= -.76632744E+03 E0= -.76633618E+03 EK= 0.98691E+01 SP= 0.00E+00 SK= 0.00E+00
3701 T= 737. E= -.75867124E+03 F= -.76905330E+03 E0= -.76905330E+03 EK= 0.10382E+02 SP= 0.00E+00 SK= 0.00E+00
3702 T= 716. E= -.75871315E+03 F= -.76880281E+03 E0= -.76880281E+03 EK= 0.10090E+02 SP= 0.00E+00 SK= 0.00E+00
3703 T= 733. E= -.75850816E+03 F= -.76883806E+03 E0= -.76883806E+03 EK= 0.10330E+02 SP= 0.00E+00 SK= 0.00E+00
3704 T= 696. E= -.75882743E+03 F= -.76863047E+03 E0= -.76863047E+03 EK= 0.98030E+01 SP= 0.00E+00 SK= 0.00E+00
3705 T= 715. E= -.75899562E+03 F= -.76906717E+03 E0= -.76906717E+03 EK= 0.10072E+02 SP= 0.00E+00 SK= 0.00E+00
3706 T= 808. E= -.75919115E+03 F= -.77057990E+03 E0= -.77057990E+03 EK= 0.11389E+02 SP= 0.00E+00 SK= 0.00E+00
3707 T= 785. E= -.75745656E+03 F= -.76852055E+03 E0= -.76852055E+03 EK= 0.11064E+02 SP= 0.00E+00 SK= 0.00E+00
3708 T= 947. E= -.75578593E+03 F= -.76913403E+03 E0= -.76913403E+03 EK= 0.13348E+02 SP= 0.00E+00 SK= 0.00E+00
3709 T= 778. E= -.75687305E+03 F= -.76783344E+03 E0= -.76783344E+03 EK= 0.10960E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.730443912167E+03 0.35884E+02 -0.88520E+03 2592 0.194E+02
DAV: 2 -0.772635860154E+03 -0.42192E+02 -0.42138E+02 3060 0.371E+01
DAV: 3 -0.773083235964E+03 -0.44738E+00 -0.44716E+00 3024 0.404E+00
DAV: 4 -0.773092603180E+03 -0.93672E-02 -0.93661E-02 3168 0.554E-01 0.181E+01
DAV: 5 -0.765899048711E+03 0.71936E+01 -0.97285E+00 2880 0.825E+00 0.944E+00
DAV: 6 -0.764239915826E+03 0.16591E+01 -0.79035E+00 3096 0.695E+00 0.335E+00
DAV: 7 -0.764286528639E+03 -0.46613E-01 -0.17565E+00 3168 0.317E+00 0.253E+00
DAV: 8 -0.764277777545E+03 0.87511E-02 -0.35640E-01 2880 0.945E-01 0.178E+00
DAV: 9 -0.764276025255E+03 0.17523E-02 -0.81159E-01 3024 0.712E-01 0.111E+00
DAV: 10 -0.764256379524E+03 0.19646E-01 -0.63367E-02 2916 0.654E-01 0.417E-01
DAV: 11 -0.764251997547E+03 0.43820E-02 -0.17897E-02 3276 0.376E-01 0.313E-01
DAV: 12 -0.764247520514E+03 0.44770E-02 -0.68813E-03 2880 0.193E-01 0.395E-01
DAV: 13 -0.764245259700E+03 0.22608E-02 -0.15744E-03 3024 0.663E-02 0.382E-01
DAV: 14 -0.764242145988E+03 0.31137E-02 -0.58873E-03 3204 0.825E-02 0.180E-01
DAV: 15 -0.764244841874E+03 -0.26959E-02 -0.49792E-02 3024 0.209E-01 0.656E-01
DAV: 16 -0.764241965926E+03 0.28759E-02 -0.75621E-02 3096 0.154E-01 0.260E-01
DAV: 17 -0.764242159821E+03 -0.19390E-03 -0.26793E-02 3060 0.112E-01 0.333E-01
DAV: 18 -0.764241195695E+03 0.96413E-03 -0.77979E-03 3024 0.583E-02 0.280E-02
DAV: 19 -0.764241265478E+03 -0.69784E-04 -0.34068E-04 2916 0.275E-02 0.462E-02
DAV: 20 -0.764241252092E+03 0.13386E-04 -0.34743E-04 2448 0.189E-02 0.246E-02
DAV: 21 -0.764241247565E+03 0.45276E-05 -0.38648E-05 1908 0.913E-03
3710 T= 699. E= -.75439692E+03 F= -.76424125E+03 E0= -.76425363E+03 EK= 0.98443E+01 SP= 0.00E+00 SK= 0.00E+00
3711 T= 771. E= -.75650046E+03 F= -.76736052E+03 E0= -.76736052E+03 EK= 0.10860E+02 SP= 0.00E+00 SK= 0.00E+00
3712 T= 755. E= -.75707613E+03 F= -.76770970E+03 E0= -.76770970E+03 EK= 0.10634E+02 SP= 0.00E+00 SK= 0.00E+00
3713 T= 689. E= -.75770415E+03 F= -.76740641E+03 E0= -.76740641E+03 EK= 0.97023E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.761799827407E+03 0.24414E+01 -0.22609E+03 2880 0.986E+01
DAV: 2 -0.768725316549E+03 -0.69255E+01 -0.69241E+01 3060 0.154E+01
DAV: 3 -0.768800784381E+03 -0.75468E-01 -0.75466E-01 3276 0.164E+00
DAV: 4 -0.768801893178E+03 -0.11088E-02 -0.11088E-02 3132 0.197E-01 0.104E+01
DAV: 5 -0.766216385730E+03 0.25855E+01 -0.37051E+00 3384 0.553E+00 0.568E+00
DAV: 6 -0.765605396809E+03 0.61099E+00 -0.36661E+00 3240 0.524E+00 0.206E+00
DAV: 7 -0.765634109715E+03 -0.28713E-01 -0.76398E-01 3024 0.183E+00 0.190E+00
DAV: 8 -0.765619556118E+03 0.14554E-01 -0.59191E-02 3132 0.518E-01 0.119E+00
DAV: 9 -0.765611378435E+03 0.81777E-02 -0.20011E-02 3168 0.435E-01 0.509E-01
DAV: 10 -0.765607520664E+03 0.38578E-02 -0.12231E-02 3168 0.392E-01 0.170E-01
DAV: 11 -0.765607528269E+03 -0.76053E-05 -0.97846E-03 3168 0.287E-01 0.134E-01
DAV: 12 -0.765607357178E+03 0.17109E-03 -0.18432E-03 3312 0.107E-01 0.912E-02
DAV: 13 -0.765607297065E+03 0.60113E-04 -0.20668E-04 3168 0.363E-02 0.597E-02
DAV: 14 -0.765607174265E+03 0.12280E-03 -0.30618E-04 3168 0.906E-02 0.249E-02
DAV: 15 -0.765607178907E+03 -0.46420E-05 -0.19234E-04 3168 0.320E-02 0.138E-02
DAV: 16 -0.765607179336E+03 -0.42900E-06 -0.29217E-05 2700 0.125E-02
3714 T= 658. E= -.75633141E+03 F= -.76560718E+03 E0= -.76561510E+03 EK= 0.92758E+01 SP= 0.00E+00 SK= 0.00E+00
3715 T= 626. E= -.75785307E+03 F= -.76667717E+03 E0= -.76667717E+03 EK= 0.88241E+01 SP= 0.00E+00 SK= 0.00E+00
3716 T= 664. E= -.75757555E+03 F= -.76692739E+03 E0= -.76692739E+03 EK= 0.93518E+01 SP= 0.00E+00 SK= 0.00E+00
3717 T= 675. E= -.75766859E+03 F= -.76718034E+03 E0= -.76718034E+03 EK= 0.95118E+01 SP= 0.00E+00 SK= 0.00E+00
3718 T= 676. E= -.75792604E+03 F= -.76744650E+03 E0= -.76744650E+03 EK= 0.95205E+01 SP= 0.00E+00 SK= 0.00E+00
3719 T= 687. E= -.75798691E+03 F= -.76767198E+03 E0= -.76767198E+03 EK= 0.96851E+01 SP= 0.00E+00 SK= 0.00E+00
3720 T= 664. E= -.75841972E+03 F= -.76777566E+03 E0= -.76777566E+03 EK= 0.93559E+01 SP= 0.00E+00 SK= 0.00E+00
3721 T= 627. E= -.75923055E+03 F= -.76806378E+03 E0= -.76806378E+03 EK= 0.88332E+01 SP= 0.00E+00 SK= 0.00E+00
3722 T= 602. E= -.75956563E+03 F= -.76804945E+03 E0= -.76804945E+03 EK= 0.84838E+01 SP= 0.00E+00 SK= 0.00E+00
3723 T= 651. E= -.75962010E+03 F= -.76879006E+03 E0= -.76879006E+03 EK= 0.91700E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733898134247E+03 0.31709E+02 -0.90588E+03 2592 0.195E+02
DAV: 2 -0.773664409855E+03 -0.39766E+02 -0.39735E+02 3024 0.361E+01
DAV: 3 -0.774118473773E+03 -0.45406E+00 -0.45398E+00 3096 0.409E+00
DAV: 4 -0.774130514537E+03 -0.12041E-01 -0.12039E-01 3168 0.595E-01 0.160E+01
DAV: 5 -0.768204007627E+03 0.59265E+01 -0.72691E+00 3060 0.771E+00 0.821E+00
DAV: 6 -0.766867237234E+03 0.13368E+01 -0.72303E+00 3024 0.656E+00 0.278E+00
DAV: 7 -0.766906785355E+03 -0.39548E-01 -0.13065E+00 3132 0.268E+00 0.216E+00
DAV: 8 -0.766900167407E+03 0.66179E-02 -0.13121E-01 3168 0.781E-01 0.110E+00
DAV: 9 -0.766894877213E+03 0.52902E-02 -0.37612E-02 3024 0.514E-01 0.500E-01
DAV: 10 -0.766891856880E+03 0.30203E-02 -0.35222E-02 3384 0.443E-01 0.381E-01
DAV: 11 -0.766891528947E+03 0.32793E-03 -0.34859E-02 3024 0.194E-01 0.174E-01
DAV: 12 -0.766891098860E+03 0.43009E-03 -0.20297E-03 3024 0.791E-02 0.948E-02
DAV: 13 -0.766891028826E+03 0.70034E-04 -0.34033E-03 3276 0.122E-01 0.121E-01
DAV: 14 -0.766890877414E+03 0.15141E-03 -0.12340E-03 3024 0.557E-02 0.385E-02
DAV: 15 -0.766890879404E+03 -0.19902E-05 -0.15040E-04 2880 0.239E-02 0.165E-02
DAV: 16 -0.766890878449E+03 0.95483E-06 -0.19604E-05 2232 0.125E-02
3724 T= 551. E= -.75913351E+03 F= -.76689088E+03 E0= -.76690498E+03 EK= 0.77574E+01 SP= 0.00E+00 SK= 0.00E+00
3725 T= 559. E= -.76110282E+03 F= -.76897535E+03 E0= -.76897535E+03 EK= 0.78725E+01 SP= 0.00E+00 SK= 0.00E+00
3726 T= 602. E= -.76075658E+03 F= -.76924031E+03 E0= -.76924031E+03 EK= 0.84837E+01 SP= 0.00E+00 SK= 0.00E+00
3727 T= 588. E= -.76078811E+03 F= -.76907968E+03 E0= -.76907968E+03 EK= 0.82916E+01 SP= 0.00E+00 SK= 0.00E+00
3728 T= 653. E= -.76078256E+03 F= -.76997615E+03 E0= -.76997615E+03 EK= 0.91936E+01 SP= 0.00E+00 SK= 0.00E+00
3729 T= 653. E= -.76083889E+03 F= -.77003935E+03 E0= -.77003935E+03 EK= 0.92005E+01 SP= 0.00E+00 SK= 0.00E+00
3730 T= 640. E= -.76080082E+03 F= -.76981149E+03 E0= -.76981149E+03 EK= 0.90107E+01 SP= 0.00E+00 SK= 0.00E+00
3731 T= 594. E= -.76123272E+03 F= -.76960506E+03 E0= -.76960506E+03 EK= 0.83723E+01 SP= 0.00E+00 SK= 0.00E+00
3732 T= 579. E= -.76145757E+03 F= -.76961282E+03 E0= -.76961282E+03 EK= 0.81553E+01 SP= 0.00E+00 SK= 0.00E+00
3733 T= 583. E= -.76109846E+03 F= -.76930778E+03 E0= -.76930778E+03 EK= 0.82093E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.737058622775E+03 0.29832E+02 -0.81728E+03 2592 0.187E+02
DAV: 2 -0.772544658945E+03 -0.35486E+02 -0.35456E+02 3024 0.346E+01
DAV: 3 -0.772955708347E+03 -0.41105E+00 -0.41097E+00 3060 0.387E+00
DAV: 4 -0.772965983292E+03 -0.10275E-01 -0.10273E-01 3132 0.569E-01 0.160E+01
DAV: 5 -0.768259222282E+03 0.47068E+01 -0.62971E+00 3024 0.631E+00 0.832E+00
DAV: 6 -0.767254301568E+03 0.10049E+01 -0.52120E+00 3168 0.536E+00 0.260E+00
DAV: 7 -0.767300656103E+03 -0.46355E-01 -0.96006E-01 3168 0.226E+00 0.198E+00
DAV: 8 -0.767296601531E+03 0.40546E-02 -0.83236E-02 3024 0.624E-01 0.105E+00
DAV: 9 -0.767291538636E+03 0.50629E-02 -0.27259E-02 3168 0.434E-01 0.435E-01
DAV: 10 -0.767289684071E+03 0.18546E-02 -0.72613E-03 3384 0.304E-01 0.161E-01
DAV: 11 -0.767289668558E+03 0.15512E-04 -0.61952E-03 3168 0.192E-01 0.107E-01
DAV: 12 -0.767289579396E+03 0.89163E-04 -0.57927E-04 3168 0.628E-02 0.626E-02
DAV: 13 -0.767289473241E+03 0.10616E-03 -0.26963E-04 3168 0.584E-02 0.249E-02
DAV: 14 -0.767289425302E+03 0.47939E-04 -0.17656E-04 3456 0.575E-02 0.220E-02
DAV: 15 -0.767289424734E+03 0.56776E-06 -0.12918E-04 3168 0.291E-02 0.117E-02
DAV: 16 -0.767289424058E+03 0.67663E-06 -0.11960E-05 1944 0.733E-03
3734 T= 639. E= -.75829041E+03 F= -.76728942E+03 E0= -.76729388E+03 EK= 0.89990E+01 SP= 0.00E+00 SK= 0.00E+00
3735 T= 620. E= -.76102073E+03 F= -.76974933E+03 E0= -.76974933E+03 EK= 0.87286E+01 SP= 0.00E+00 SK= 0.00E+00
3736 T= 619. E= -.76100646E+03 F= -.76972116E+03 E0= -.76972116E+03 EK= 0.87147E+01 SP= 0.00E+00 SK= 0.00E+00
3737 T= 634. E= -.76092957E+03 F= -.76986689E+03 E0= -.76986689E+03 EK= 0.89373E+01 SP= 0.00E+00 SK= 0.00E+00
3738 T= 616. E= -.76098772E+03 F= -.76966985E+03 E0= -.76966985E+03 EK= 0.86821E+01 SP= 0.00E+00 SK= 0.00E+00
3739 T= 582. E= -.76149706E+03 F= -.76970288E+03 E0= -.76970288E+03 EK= 0.82058E+01 SP= 0.00E+00 SK= 0.00E+00
3740 T= 553. E= -.76170334E+03 F= -.76949695E+03 E0= -.76949695E+03 EK= 0.77936E+01 SP= 0.00E+00 SK= 0.00E+00
3741 T= 526. E= -.76184083E+03 F= -.76925504E+03 E0= -.76925504E+03 EK= 0.74142E+01 SP= 0.00E+00 SK= 0.00E+00
3742 T= 521. E= -.76179992E+03 F= -.76913723E+03 E0= -.76913723E+03 EK= 0.73373E+01 SP= 0.00E+00 SK= 0.00E+00
3743 T= 544. E= -.76164441E+03 F= -.76931380E+03 E0= -.76931380E+03 EK= 0.76694E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.742013747505E+03 0.25276E+02 -0.71565E+03 2592 0.174E+02
DAV: 2 -0.771958309094E+03 -0.29945E+02 -0.29927E+02 2988 0.313E+01
DAV: 3 -0.772317119250E+03 -0.35881E+00 -0.35875E+00 3096 0.356E+00
DAV: 4 -0.772326540925E+03 -0.94217E-02 -0.94209E-02 3168 0.517E-01 0.147E+01
DAV: 5 -0.767968135059E+03 0.43584E+01 -0.54079E+00 3024 0.638E+00 0.776E+00
DAV: 6 -0.767013164901E+03 0.95497E+00 -0.56635E+00 3204 0.554E+00 0.244E+00
DAV: 7 -0.767048339624E+03 -0.35175E-01 -0.10189E+00 3024 0.245E+00 0.182E+00
DAV: 8 -0.767045691629E+03 0.26480E-02 -0.10364E-01 3132 0.789E-01 0.850E-01
DAV: 9 -0.767040746480E+03 0.49451E-02 -0.27603E-02 3132 0.396E-01 0.339E-01
DAV: 10 -0.767039789170E+03 0.95731E-03 -0.84383E-03 3456 0.299E-01 0.148E-01
DAV: 11 -0.767039876572E+03 -0.87402E-04 -0.43668E-03 3132 0.149E-01 0.106E-01
DAV: 12 -0.767039777938E+03 0.98635E-04 -0.42323E-04 3168 0.481E-02 0.649E-02
DAV: 13 -0.767039600539E+03 0.17740E-03 -0.64131E-04 3168 0.734E-02 0.369E-02
DAV: 14 -0.767039485259E+03 0.11528E-03 -0.43562E-04 3168 0.523E-02 0.354E-02
DAV: 15 -0.767039412672E+03 0.72587E-04 -0.26489E-04 2952 0.337E-02 0.272E-02
DAV: 16 -0.767039306304E+03 0.10637E-03 -0.70666E-04 3060 0.407E-02 0.178E-02
DAV: 17 -0.767039294850E+03 0.11455E-04 -0.38556E-04 2916 0.342E-02 0.194E-02
DAV: 18 -0.767039321718E+03 -0.26869E-04 -0.98588E-04 3168 0.342E-02 0.190E-02
DAV: 19 -0.767039288634E+03 0.33084E-04 -0.35299E-04 2592 0.254E-02 0.457E-03
DAV: 20 -0.767039289311E+03 -0.67684E-06 -0.11124E-05 1908 0.554E-03
3744 T= 566. E= -.75907093E+03 F= -.76703929E+03 E0= -.76704706E+03 EK= 0.79684E+01 SP= 0.00E+00 SK= 0.00E+00
3745 T= 564. E= -.76164010E+03 F= -.76958261E+03 E0= -.76958261E+03 EK= 0.79425E+01 SP= 0.00E+00 SK= 0.00E+00
3746 T= 585. E= -.76178283E+03 F= -.77002947E+03 E0= -.77002947E+03 EK= 0.82466E+01 SP= 0.00E+00 SK= 0.00E+00
3747 T= 603. E= -.76142382E+03 F= -.76992493E+03 E0= -.76992493E+03 EK= 0.85011E+01 SP= 0.00E+00 SK= 0.00E+00
3748 T= 609. E= -.76153891E+03 F= -.77011726E+03 E0= -.77011726E+03 EK= 0.85783E+01 SP= 0.00E+00 SK= 0.00E+00
3749 T= 565. E= -.76196585E+03 F= -.76992131E+03 E0= -.76992131E+03 EK= 0.79555E+01 SP= 0.00E+00 SK= 0.00E+00
3750 T= 541. E= -.76193964E+03 F= -.76956219E+03 E0= -.76956219E+03 EK= 0.76226E+01 SP= 0.00E+00 SK= 0.00E+00
3751 T= 605. E= -.76150459E+03 F= -.77002364E+03 E0= -.77002364E+03 EK= 0.85190E+01 SP= 0.00E+00 SK= 0.00E+00
3752 T= 629. E= -.76170942E+03 F= -.77057793E+03 E0= -.77057793E+03 EK= 0.88685E+01 SP= 0.00E+00 SK= 0.00E+00
3753 T= 594. E= -.76212060E+03 F= -.77049405E+03 E0= -.77049405E+03 EK= 0.83735E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.743284267169E+03 0.23755E+02 -0.72151E+03 2592 0.175E+02
DAV: 2 -0.773713218554E+03 -0.30429E+02 -0.30411E+02 3096 0.312E+01
DAV: 3 -0.774045365205E+03 -0.33215E+00 -0.33209E+00 3132 0.343E+00
DAV: 4 -0.774054107250E+03 -0.87420E-02 -0.87410E-02 3132 0.501E-01 0.151E+01
DAV: 5 -0.769285012900E+03 0.47691E+01 -0.55089E+00 3060 0.636E+00 0.802E+00
DAV: 6 -0.768163933064E+03 0.11211E+01 -0.74557E+00 3168 0.637E+00 0.239E+00
DAV: 7 -0.768231125687E+03 -0.67193E-01 -0.14276E+00 2880 0.256E+00 0.219E+00
DAV: 8 -0.768220473822E+03 0.10652E-01 -0.10143E-01 3168 0.645E-01 0.142E+00
DAV: 9 -0.768214326065E+03 0.61478E-02 -0.48401E-02 3168 0.562E-01 0.664E-01
DAV: 10 -0.768209133607E+03 0.51925E-02 -0.17264E-02 3276 0.444E-01 0.271E-01
DAV: 11 -0.768208934290E+03 0.19932E-03 -0.13999E-02 3168 0.285E-01 0.140E-01
DAV: 12 -0.768208797482E+03 0.13681E-03 -0.14618E-03 3168 0.102E-01 0.718E-02
DAV: 13 -0.768208692538E+03 0.10494E-03 -0.35422E-04 3312 0.669E-02 0.399E-02
DAV: 14 -0.768208601939E+03 0.90598E-04 -0.25351E-04 3744 0.805E-02 0.193E-02
DAV: 15 -0.768208612199E+03 -0.10260E-04 -0.24393E-04 3168 0.364E-02 0.197E-02
DAV: 16 -0.768208610695E+03 0.15043E-05 -0.16130E-05 2052 0.833E-03
3754 T= 571. E= -.76015703E+03 F= -.76820861E+03 E0= -.76821249E+03 EK= 0.80516E+01 SP= 0.00E+00 SK= 0.00E+00
3755 T= 573. E= -.76147739E+03 F= -.76954928E+03 E0= -.76954928E+03 EK= 0.80719E+01 SP= 0.00E+00 SK= 0.00E+00
3756 T= 606. E= -.76065060E+03 F= -.76919554E+03 E0= -.76919554E+03 EK= 0.85449E+01 SP= 0.00E+00 SK= 0.00E+00
3757 T= 658. E= -.76114230E+03 F= -.77040982E+03 E0= -.77040982E+03 EK= 0.92675E+01 SP= 0.00E+00 SK= 0.00E+00
3758 T= 657. E= -.75876501E+03 F= -.76802289E+03 E0= -.76802289E+03 EK= 0.92579E+01 SP= 0.00E+00 SK= 0.00E+00
3759 T= 865. E= -.75724887E+03 F= -.76943422E+03 E0= -.76943422E+03 EK= 0.12185E+02 SP= 0.00E+00 SK= 0.00E+00
3760 T= 683. E= -.75828806E+03 F= -.76791241E+03 E0= -.76791241E+03 EK= 0.96243E+01 SP= 0.00E+00 SK= 0.00E+00
3761 T= 652. E= -.75888483E+03 F= -.76806927E+03 E0= -.76806927E+03 EK= 0.91844E+01 SP= 0.00E+00 SK= 0.00E+00
3762 T= 609. E= -.75970144E+03 F= -.76828011E+03 E0= -.76828011E+03 EK= 0.85787E+01 SP= 0.00E+00 SK= 0.00E+00
3763 T= 618. E= -.76027298E+03 F= -.76898155E+03 E0= -.76898155E+03 EK= 0.87086E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.743512588551E+03 0.24696E+02 -0.72223E+03 2700 0.176E+02
DAV: 2 -0.773420101206E+03 -0.29908E+02 -0.29883E+02 2952 0.312E+01
DAV: 3 -0.773764281722E+03 -0.34418E+00 -0.34411E+00 3132 0.354E+00
DAV: 4 -0.773773402605E+03 -0.91209E-02 -0.91198E-02 3096 0.512E-01 0.158E+01
DAV: 5 -0.768542662421E+03 0.52307E+01 -0.66142E+00 3600 0.727E+00 0.851E+00
DAV: 6 -0.768222914590E+03 0.31975E+00 -0.15681E+01 3276 0.663E+00 0.136E+01
DAV: 7 -0.767386673350E+03 0.83624E+00 -0.11523E+01 2880 0.264E+00 0.362E+00
DAV: 8 -0.767380989321E+03 0.56840E-02 -0.41261E-01 2952 0.151E+00 0.199E+00
DAV: 9 -0.767352197660E+03 0.28792E-01 -0.99647E-02 3312 0.118E+00 0.117E+00
DAV: 10 -0.767336078330E+03 0.16119E-01 -0.58728E-02 3276 0.738E-01 0.502E-01
DAV: 11 -0.767332801923E+03 0.32764E-02 -0.16339E-02 3168 0.377E-01 0.269E-01
DAV: 12 -0.767332004184E+03 0.79774E-03 -0.37754E-03 3168 0.165E-01 0.170E-01
DAV: 13 -0.767331367749E+03 0.63643E-03 -0.63152E-04 3168 0.117E-01 0.659E-02
DAV: 14 -0.767330963464E+03 0.40428E-03 -0.85315E-04 3492 0.164E-01 0.590E-02
DAV: 15 -0.767330980005E+03 -0.16541E-04 -0.86687E-04 3168 0.726E-02 0.331E-02
DAV: 16 -0.767330974081E+03 0.59245E-05 -0.80975E-05 3168 0.221E-02
3764 T= 617. E= -.75863437E+03 F= -.76733097E+03 E0= -.76734032E+03 EK= 0.86966E+01 SP= 0.00E+00 SK= 0.00E+00
3765 T= 602. E= -.76014978E+03 F= -.76863172E+03 E0= -.76863172E+03 EK= 0.84819E+01 SP= 0.00E+00 SK= 0.00E+00
3766 T= 599. E= -.76097526E+03 F= -.76941560E+03 E0= -.76941560E+03 EK= 0.84403E+01 SP= 0.00E+00 SK= 0.00E+00
3767 T= 611. E= -.76112315E+03 F= -.76973136E+03 E0= -.76973136E+03 EK= 0.86082E+01 SP= 0.00E+00 SK= 0.00E+00
3768 T= 630. E= -.76103562E+03 F= -.76990825E+03 E0= -.76990825E+03 EK= 0.88726E+01 SP= 0.00E+00 SK= 0.00E+00
3769 T= 637. E= -.76115569E+03 F= -.77012430E+03 E0= -.77012430E+03 EK= 0.89686E+01 SP= 0.00E+00 SK= 0.00E+00
3770 T= 692. E= -.76141396E+03 F= -.77115726E+03 E0= -.77115726E+03 EK= 0.97433E+01 SP= 0.00E+00 SK= 0.00E+00
3771 T= 736. E= -.76001145E+03 F= -.77038054E+03 E0= -.77038054E+03 EK= 0.10369E+02 SP= 0.00E+00 SK= 0.00E+00
3772 T= 761. E= -.75887659E+03 F= -.76960148E+03 E0= -.76960148E+03 EK= 0.10725E+02 SP= 0.00E+00 SK= 0.00E+00
3773 T= 730. E= -.75895275E+03 F= -.76924015E+03 E0= -.76924015E+03 EK= 0.10287E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739492845045E+03 0.27838E+02 -0.81725E+03 2592 0.186E+02
DAV: 2 -0.774295256436E+03 -0.34802E+02 -0.34767E+02 3132 0.337E+01
DAV: 3 -0.774674200203E+03 -0.37894E+00 -0.37884E+00 3096 0.372E+00
DAV: 4 -0.774682982556E+03 -0.87824E-02 -0.87810E-02 3168 0.524E-01 0.159E+01
DAV: 5 -0.769369673192E+03 0.53133E+01 -0.79733E+00 3024 0.751E+00 0.808E+00
DAV: 6 -0.768299805590E+03 0.10699E+01 -0.59877E+00 3168 0.581E+00 0.282E+00
DAV: 7 -0.768345775869E+03 -0.45970E-01 -0.10168E+00 3168 0.235E+00 0.214E+00
DAV: 8 -0.768350522901E+03 -0.47470E-02 -0.10762E-01 3168 0.679E-01 0.113E+00
DAV: 9 -0.768348878911E+03 0.16440E-02 -0.32339E-02 3240 0.461E-01 0.569E-01
DAV: 10 -0.768347227968E+03 0.16509E-02 -0.43009E-02 3024 0.293E-01 0.292E-01
DAV: 11 -0.768345903410E+03 0.13246E-02 -0.88638E-03 3024 0.168E-01 0.136E-01
DAV: 12 -0.768345872953E+03 0.30457E-04 -0.24921E-03 3168 0.945E-02 0.814E-02
DAV: 13 -0.768345848103E+03 0.24850E-04 -0.11633E-03 3204 0.605E-02 0.538E-02
DAV: 14 -0.768345790136E+03 0.57967E-04 -0.57140E-04 3312 0.562E-02 0.204E-02
DAV: 15 -0.768345790094E+03 0.42244E-07 -0.10270E-04 3168 0.229E-02 0.133E-02
DAV: 16 -0.768345787069E+03 0.30255E-05 -0.16383E-05 2016 0.988E-03
3774 T= 665. E= -.75897587E+03 F= -.76834579E+03 E0= -.76835441E+03 EK= 0.93699E+01 SP= 0.00E+00 SK= 0.00E+00
3775 T= 745. E= -.76042102E+03 F= -.77091356E+03 E0= -.77091356E+03 EK= 0.10493E+02 SP= 0.00E+00 SK= 0.00E+00
3776 T= 626. E= -.75535532E+03 F= -.76417918E+03 E0= -.76417918E+03 EK= 0.88239E+01 SP= 0.00E+00 SK= 0.00E+00
3777 T= 877. E= -.75590525E+03 F= -.76826417E+03 E0= -.76826417E+03 EK= 0.12359E+02 SP= 0.00E+00 SK= 0.00E+00
3778 T= 1071. E= -.75127449E+03 F= -.76635773E+03 E0= -.76635773E+03 EK= 0.15083E+02 SP= 0.00E+00 SK= 0.00E+00
3779 T= 936. E= -.75370330E+03 F= -.76688493E+03 E0= -.76688493E+03 EK= 0.13182E+02 SP= 0.00E+00 SK= 0.00E+00
3780 T= 1076. E= -.74994317E+03 F= -.76510075E+03 E0= -.76510075E+03 EK= 0.15158E+02 SP= 0.00E+00 SK= 0.00E+00
3781 T= 1714. E= -.74314712E+03 F= -.76729433E+03 E0= -.76729433E+03 EK= 0.24147E+02 SP= 0.00E+00 SK= 0.00E+00
3782 T= 1617. E= -.74640002E+03 F= -.76917872E+03 E0= -.76917872E+03 EK= 0.22779E+02 SP= 0.00E+00 SK= 0.00E+00
3783 T= 1498. E= -.74750815E+03 F= -.76861575E+03 E0= -.76861575E+03 EK= 0.21108E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739186561846E+03 0.29159E+02 -0.72586E+03 2592 0.176E+02
DAV: 2 -0.770491848062E+03 -0.31305E+02 -0.31268E+02 3132 0.319E+01
DAV: 3 -0.770839829060E+03 -0.34798E+00 -0.34787E+00 3096 0.361E+00
DAV: 4 -0.770848873875E+03 -0.90448E-02 -0.90430E-02 3168 0.516E-01 0.166E+01
DAV: 5 -0.764096563831E+03 0.67523E+01 -0.29929E+01 3204 0.919E+00 0.940E+00
DAV: 6 -0.763026022330E+03 0.10705E+01 -0.14044E+01 3024 0.570E+00 0.576E+00
DAV: 7 -0.762339267632E+03 0.68675E+00 -0.31646E+00 3096 0.373E+00 0.302E+00
DAV: 8 -0.762335522604E+03 0.37450E-02 -0.13863E+00 3168 0.209E+00 0.211E+00
DAV: 9 -0.762332313579E+03 0.32090E-02 -0.12273E+00 3024 0.111E+00 0.179E+00
DAV: 10 -0.762300018452E+03 0.32295E-01 -0.69757E-01 3024 0.835E-01 0.765E-01
DAV: 11 -0.762291325159E+03 0.86933E-02 -0.55246E-02 3024 0.423E-01 0.412E-01
DAV: 12 -0.762290774771E+03 0.55039E-03 -0.46591E-02 3132 0.281E-01 0.311E-01
DAV: 13 -0.762289735426E+03 0.10393E-02 -0.12945E-02 3096 0.139E-01 0.107E-01
DAV: 14 -0.762289842170E+03 -0.10674E-03 -0.27559E-03 3060 0.720E-02 0.118E-01
DAV: 15 -0.762289656399E+03 0.18577E-03 -0.25059E-03 3456 0.701E-02 0.419E-02
DAV: 16 -0.762289641659E+03 0.14740E-04 -0.28588E-04 3312 0.387E-02 0.158E-02
DAV: 17 -0.762289644836E+03 -0.31772E-05 -0.69184E-05 3060 0.166E-02
3784 T= 1486. E= -.74135234E+03 F= -.76228964E+03 E0= -.76227985E+03 EK= 0.20937E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.762758756211E+03 -0.46911E+00 -0.31375E+02 2844 0.319E+01 0.936E+00
DAV: 2 -0.764237350485E+03 -0.14786E+01 -0.44060E+01 2988 0.838E+00 0.785E+00
DAV: 3 -0.762322046944E+03 0.19153E+01 -0.27085E+00 3024 0.399E+00 0.544E+00
DAV: 4 -0.763899386670E+03 -0.15773E+01 -0.30992E+01 2952 0.472E+00 0.838E+00
DAV: 5 -0.762523116895E+03 0.13763E+01 -0.16547E+00 3024 0.243E+00 0.621E+00
DAV: 6 -0.762083803492E+03 0.43931E+00 -0.57441E+00 3204 0.235E+00 0.347E+00
DAV: 7 -0.762220538121E+03 -0.13673E+00 -0.52373E+00 2952 0.137E+00 0.505E+00
DAV: 8 -0.761993210211E+03 0.22733E+00 -0.20959E+00 2952 0.934E-01 0.120E+00
DAV: 9 -0.761993485916E+03 -0.27570E-03 -0.49741E-02 3024 0.366E-01 0.286E-01
DAV: 10 -0.761993152626E+03 0.33329E-03 -0.98134E-03 3024 0.217E-01 0.158E-01
DAV: 11 -0.761994698591E+03 -0.15460E-02 -0.13314E-02 3024 0.109E-01 0.564E-01
DAV: 12 -0.761992867160E+03 0.18314E-02 -0.15947E-02 3168 0.115E-01 0.136E-01
DAV: 13 -0.761992959128E+03 -0.91968E-04 -0.25431E-03 3024 0.522E-02 0.127E-01
DAV: 14 -0.761992878733E+03 0.80395E-04 -0.30428E-04 2988 0.229E-02 0.613E-02
DAV: 15 -0.761992868957E+03 0.97763E-05 -0.30768E-05 2160 0.111E-02
3785 T= 1301. E= -.74366272E+03 F= -.76199287E+03 E0= -.76197752E+03 EK= 0.18330E+02 SP= 0.00E+00 SK= 0.00E+00
3786 T= 1111. E= -.74964445E+03 F= -.76529575E+03 E0= -.76529575E+03 EK= 0.15651E+02 SP= 0.00E+00 SK= 0.00E+00
3787 T= 1259. E= -.74802661E+03 F= -.76576265E+03 E0= -.76576265E+03 EK= 0.17736E+02 SP= 0.00E+00 SK= 0.00E+00
3788 T= 1626. E= -.74396051E+03 F= -.76687065E+03 E0= -.76687065E+03 EK= 0.22910E+02 SP= 0.00E+00 SK= 0.00E+00
3789 T= 1487. E= -.74592053E+03 F= -.76686687E+03 E0= -.76686687E+03 EK= 0.20946E+02 SP= 0.00E+00 SK= 0.00E+00
3790 T= 1351. E= -.74839450E+03 F= -.76742611E+03 E0= -.76742611E+03 EK= 0.19032E+02 SP= 0.00E+00 SK= 0.00E+00
3791 T= 1216. E= -.75163553E+03 F= -.76876561E+03 E0= -.76876561E+03 EK= 0.17130E+02 SP= 0.00E+00 SK= 0.00E+00
3792 T= 1056. E= -.75335240E+03 F= -.76823327E+03 E0= -.76823327E+03 EK= 0.14881E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.744819436611E+03 0.17173E+02 -0.60470E+03 2808 0.159E+02
DAV: 2 -0.768583009066E+03 -0.23764E+02 -0.23732E+02 3024 0.282E+01
DAV: 3 -0.768854499810E+03 -0.27149E+00 -0.27141E+00 3096 0.311E+00
DAV: 4 -0.768860752885E+03 -0.62531E-02 -0.62521E-02 3132 0.436E-01 0.167E+01
DAV: 5 -0.764161955073E+03 0.46988E+01 -0.14873E+01 3528 0.808E+00 0.988E+00
DAV: 6 -0.764140247380E+03 0.21708E-01 -0.29161E+01 3636 0.586E+00 0.802E+00
DAV: 7 -0.763011038956E+03 0.11292E+01 -0.57313E+00 3132 0.351E+00 0.399E+00
DAV: 8 -0.762768733134E+03 0.24231E+00 -0.14784E+00 3024 0.198E+00 0.218E+00
DAV: 9 -0.762768603655E+03 0.12948E-03 -0.68743E-01 2988 0.110E+00 0.158E+00
DAV: 10 -0.762780016290E+03 -0.11413E-01 -0.93193E-01 3636 0.865E-01 0.177E+00
DAV: 11 -0.762756342844E+03 0.23673E-01 -0.76695E-01 3168 0.608E-01 0.111E+00
DAV: 12 -0.762743816131E+03 0.12527E-01 -0.10998E-01 3024 0.260E-01 0.183E-01
DAV: 13 -0.762743389652E+03 0.42648E-03 -0.60341E-03 3168 0.167E-01 0.141E-01
DAV: 14 -0.762743181056E+03 0.20860E-03 -0.30165E-03 3420 0.113E-01 0.802E-02
DAV: 15 -0.762743112679E+03 0.68377E-04 -0.19872E-03 3168 0.765E-02 0.106E-01
DAV: 16 -0.762742981329E+03 0.13135E-03 -0.11164E-03 3204 0.622E-02 0.194E-02
DAV: 17 -0.762742988940E+03 -0.76109E-05 -0.11092E-04 3168 0.250E-02 0.194E-02
DAV: 18 -0.762742986108E+03 0.28322E-05 -0.11526E-05 1872 0.680E-03
3793 T= 927. E= -.74967559E+03 F= -.76274299E+03 E0= -.76275689E+03 EK= 0.13067E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.765315438767E+03 -0.25724E+01 -0.32373E+02 2628 0.341E+01 0.786E+00
DAV: 2 -0.765904313473E+03 -0.58887E+00 -0.26854E+01 2988 0.680E+00 0.805E+00
DAV: 3 -0.765003628863E+03 0.90068E+00 -0.12734E+01 3060 0.287E+00 0.473E+00
DAV: 4 -0.764644607362E+03 0.35902E+00 -0.18552E+00 3024 0.152E+00 0.219E+00
DAV: 5 -0.764681834971E+03 -0.37228E-01 -0.14053E+00 2880 0.889E-01 0.285E+00
DAV: 6 -0.764644360376E+03 0.37475E-01 -0.16296E+00 3708 0.812E-01 0.253E+00
DAV: 7 -0.764610402331E+03 0.33958E-01 -0.58429E-01 3384 0.376E-01 0.682E-01
DAV: 8 -0.764619856413E+03 -0.94541E-02 -0.23620E-01 3204 0.243E-01 0.139E+00
DAV: 9 -0.764607786851E+03 0.12070E-01 -0.12340E-01 3132 0.172E-01 0.108E-01
DAV: 10 -0.764608426881E+03 -0.64003E-03 -0.83986E-04 2880 0.670E-02 0.116E-01
DAV: 11 -0.764608696038E+03 -0.26916E-03 -0.94948E-04 3168 0.253E-02 0.234E-01
DAV: 12 -0.764608374249E+03 0.32179E-03 -0.11921E-03 2916 0.226E-02 0.865E-02
DAV: 13 -0.764608345308E+03 0.28941E-04 -0.32613E-04 3060 0.211E-02 0.146E-02
DAV: 14 -0.764608350177E+03 -0.48693E-05 -0.20432E-05 1944 0.103E-02
3794 T= 1033. E= -.75005558E+03 F= -.76460835E+03 E0= -.76459104E+03 EK= 0.14553E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.765878150846E+03 -0.12698E+01 -0.29588E+02 2592 0.319E+01 0.674E+00
DAV: 2 -0.767182781993E+03 -0.13046E+01 -0.26529E+01 2880 0.548E+00 0.898E+00
DAV: 3 -0.765918067205E+03 0.12647E+01 -0.11140E+01 2952 0.254E+00 0.452E+00
DAV: 4 -0.765701677963E+03 0.21639E+00 -0.13871E+00 3060 0.130E+00 0.326E+00
DAV: 5 -0.765805761276E+03 -0.10408E+00 -0.21208E+00 2916 0.975E-01 0.381E+00
DAV: 6 -0.765647268020E+03 0.15849E+00 -0.10432E-01 3096 0.633E-01 0.776E-01
DAV: 7 -0.765656047933E+03 -0.87799E-02 -0.86495E-02 3060 0.328E-01 0.144E+00
DAV: 8 -0.765648177357E+03 0.78706E-02 -0.65962E-02 3168 0.204E-01 0.487E-01
DAV: 9 -0.765654827971E+03 -0.66506E-02 -0.51810E-02 2988 0.147E-01 0.131E+00
DAV: 10 -0.765646778500E+03 0.80495E-02 -0.37830E-02 3168 0.119E-01 0.153E-01
DAV: 11 -0.765647307650E+03 -0.52915E-03 -0.35602E-04 2952 0.475E-02 0.150E-01
DAV: 12 -0.765647363238E+03 -0.55588E-04 -0.12802E-04 3132 0.227E-02 0.186E-01
DAV: 13 -0.765647192859E+03 0.17038E-03 -0.24842E-04 2304 0.163E-02 0.402E-02
DAV: 14 -0.765647197794E+03 -0.49357E-05 -0.32466E-05 2808 0.152E-02
3795 T= 1025. E= -.75120506E+03 F= -.76564720E+03 E0= -.76561778E+03 EK= 0.14442E+02 SP= 0.00E+00 SK= 0.00E+00
3796 T= 940. E= -.75560493E+03 F= -.76884538E+03 E0= -.76884538E+03 EK= 0.13240E+02 SP= 0.00E+00 SK= 0.00E+00
3797 T= 820. E= -.75670794E+03 F= -.76825529E+03 E0= -.76825529E+03 EK= 0.11547E+02 SP= 0.00E+00 SK= 0.00E+00
3798 T= 760. E= -.75817718E+03 F= -.76888850E+03 E0= -.76888850E+03 EK= 0.10711E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.760718129985E+03 0.49291E+01 -0.27663E+03 2592 0.106E+02
DAV: 2 -0.769644553230E+03 -0.89264E+01 -0.89045E+01 2880 0.170E+01
DAV: 3 -0.769760225935E+03 -0.11567E+00 -0.11566E+00 3132 0.186E+00
DAV: 4 -0.769762596601E+03 -0.23707E-02 -0.23705E-02 3024 0.265E-01 0.130E+01
DAV: 5 -0.766289402724E+03 0.34732E+01 -0.50844E+00 3240 0.521E+00 0.698E+00
DAV: 6 -0.766111428764E+03 0.17797E+00 -0.59355E+00 2916 0.351E+00 0.431E+00
DAV: 7 -0.765670246099E+03 0.44118E+00 -0.13232E+00 2880 0.231E+00 0.166E+00
DAV: 8 -0.765757452146E+03 -0.87206E-01 -0.11648E+00 3096 0.121E+00 0.402E+00
DAV: 9 -0.765736831499E+03 0.20621E-01 -0.25115E+00 3384 0.809E-01 0.210E+00
DAV: 10 -0.765680764565E+03 0.56067E-01 -0.46410E-01 2952 0.530E-01 0.122E+00
DAV: 11 -0.765680932829E+03 -0.16826E-03 -0.21710E-01 2880 0.337E-01 0.103E+00
DAV: 12 -0.765670415195E+03 0.10518E-01 -0.34762E-02 3312 0.266E-01 0.225E-01
DAV: 13 -0.765670986363E+03 -0.57117E-03 -0.27477E-03 3024 0.106E-01 0.276E-01
DAV: 14 -0.765670284239E+03 0.70212E-03 -0.27192E-03 3060 0.483E-02 0.591E-02
DAV: 15 -0.765670219630E+03 0.64608E-04 -0.52491E-04 3168 0.737E-02 0.311E-02
DAV: 16 -0.765670243440E+03 -0.23810E-04 -0.31697E-04 3276 0.341E-02 0.600E-02
DAV: 17 -0.765670238226E+03 0.52145E-05 -0.50800E-05 2952 0.168E-02
3799 T= 723. E= -.75548132E+03 F= -.76567024E+03 E0= -.76566679E+03 EK= 0.10189E+02 SP= 0.00E+00 SK= 0.00E+00
3800 T= 804. E= -.75644926E+03 F= -.76778366E+03 E0= -.76778366E+03 EK= 0.11334E+02 SP= 0.00E+00 SK= 0.00E+00
3801 T= 657. E= -.75626282E+03 F= -.76552384E+03 E0= -.76552384E+03 EK= 0.92610E+01 SP= 0.00E+00 SK= 0.00E+00
3802 T= 839. E= -.75614185E+03 F= -.76796423E+03 E0= -.76796423E+03 EK= 0.11822E+02 SP= 0.00E+00 SK= 0.00E+00
3803 T= 700. E= -.75626421E+03 F= -.76612236E+03 E0= -.76612236E+03 EK= 0.98582E+01 SP= 0.00E+00 SK= 0.00E+00
3804 T= 692. E= -.75756625E+03 F= -.76731773E+03 E0= -.76731773E+03 EK= 0.97515E+01 SP= 0.00E+00 SK= 0.00E+00
3805 T= 622. E= -.75847339E+03 F= -.76723402E+03 E0= -.76723402E+03 EK= 0.87606E+01 SP= 0.00E+00 SK= 0.00E+00
3806 T= 648. E= -.75916821E+03 F= -.76829171E+03 E0= -.76829171E+03 EK= 0.91235E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755525272763E+03 0.10145E+02 -0.52300E+03 2664 0.148E+02
DAV: 2 -0.774335407044E+03 -0.18810E+02 -0.18793E+02 3024 0.251E+01
DAV: 3 -0.774527441790E+03 -0.19203E+00 -0.19200E+00 3060 0.265E+00
DAV: 4 -0.774532361141E+03 -0.49194E-02 -0.49187E-02 3168 0.390E-01 0.169E+01
DAV: 5 -0.767904209381E+03 0.66282E+01 -0.41256E+01 3528 0.910E+00 0.112E+01
DAV: 6 -0.766471293997E+03 0.14329E+01 -0.18100E+01 2880 0.408E+00 0.819E+00
DAV: 7 -0.766560043471E+03 -0.88749E-01 -0.29925E+01 2952 0.415E+00 0.639E+00
DAV: 8 -0.765589406169E+03 0.97064E+00 -0.12258E+00 2880 0.189E+00 0.605E+00
DAV: 9 -0.765550294462E+03 0.39112E-01 -0.95265E-02 3024 0.539E-01 0.510E+00
DAV: 10 -0.765454248955E+03 0.96046E-01 -0.27960E-01 3096 0.601E-01 0.251E+00
DAV: 11 -0.765529960727E+03 -0.75712E-01 -0.10825E+00 2952 0.783E-01 0.385E+00
DAV: 12 -0.765589365435E+03 -0.59405E-01 -0.37827E+00 3528 0.798E-01 0.436E+00
DAV: 13 -0.765455236349E+03 0.13413E+00 -0.44109E-01 3456 0.516E-01 0.655E-01
DAV: 14 -0.765462924571E+03 -0.76882E-02 -0.56588E-02 2880 0.182E-01 0.113E+00
DAV: 15 -0.765462408123E+03 0.51645E-03 -0.14990E-01 3456 0.145E-01 0.108E+00
DAV: 16 -0.765457113660E+03 0.52945E-02 -0.50457E-02 3060 0.108E-01 0.133E-01
DAV: 17 -0.765457333065E+03 -0.21941E-03 -0.64837E-04 3096 0.450E-02 0.619E-02
DAV: 18 -0.765457356765E+03 -0.23699E-04 -0.14624E-04 3132 0.240E-02 0.805E-02
DAV: 19 -0.765457364450E+03 -0.76850E-05 -0.27882E-05 2376 0.109E-02
3807 T= 637. E= -.75647703E+03 F= -.76545736E+03 E0= -.76543796E+03 EK= 0.89803E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.764680845757E+03 0.77651E+00 -0.18444E+02 2628 0.276E+01 0.587E+00
DAV: 2 -0.766787985528E+03 -0.21071E+01 -0.33646E+01 3024 0.487E+00 0.831E+00
DAV: 3 -0.764907552571E+03 0.18804E+01 -0.11238E+00 3132 0.195E+00 0.495E+00
DAV: 4 -0.765378327444E+03 -0.47077E+00 -0.13814E+01 2988 0.190E+00 0.551E+00
DAV: 5 -0.765490904065E+03 -0.11258E+00 -0.38857E-01 2880 0.949E-01 0.536E+00
DAV: 6 -0.764903873397E+03 0.58703E+00 -0.27294E-01 3456 0.971E-01 0.440E+00
DAV: 7 -0.765346926264E+03 -0.44305E+00 -0.11951E+01 3240 0.162E+00 0.695E+00
DAV: 8 -0.764740845054E+03 0.60608E+00 -0.18111E+00 3024 0.986E-01 0.143E+00
DAV: 9 -0.764747253477E+03 -0.64084E-02 -0.11053E-01 2880 0.322E-01 0.846E-01
DAV: 10 -0.764748477209E+03 -0.12237E-02 -0.46691E-02 3024 0.155E-01 0.956E-01
DAV: 11 -0.764747496220E+03 0.98099E-03 -0.11639E-01 3168 0.130E-01 0.816E-01
DAV: 12 -0.764744929359E+03 0.25669E-02 -0.90060E-03 2880 0.722E-02 0.335E-01
DAV: 13 -0.764744528671E+03 0.40069E-03 -0.13385E-03 3312 0.545E-02 0.171E-01
DAV: 14 -0.764744540349E+03 -0.11678E-04 -0.34534E-03 3204 0.435E-02 0.143E-01
DAV: 15 -0.764744468237E+03 0.72112E-04 -0.49599E-04 2880 0.192E-02 0.316E-02
DAV: 16 -0.764744504008E+03 -0.35771E-04 -0.15278E-04 2160 0.756E-03 0.901E-02
DAV: 17 -0.764744488513E+03 0.15494E-04 -0.97877E-04 2232 0.148E-02 0.729E-02
DAV: 18 -0.764744473908E+03 0.14605E-04 -0.43172E-05 1872 0.619E-03 0.425E-02
DAV: 19 -0.764744465759E+03 0.81494E-05 -0.43142E-05 1872 0.370E-03
3808 T= 692. E= -.75499207E+03 F= -.76474447E+03 E0= -.76472977E+03 EK= 0.97524E+01 SP= 0.00E+00 SK= 0.00E+00
3809 T= 813. E= -.75637670E+03 F= -.76782733E+03 E0= -.76782733E+03 EK= 0.11451E+02 SP= 0.00E+00 SK= 0.00E+00
3810 T= 758. E= -.75873763E+03 F= -.76942143E+03 E0= -.76942143E+03 EK= 0.10684E+02 SP= 0.00E+00 SK= 0.00E+00
3811 T= 722. E= -.75871808E+03 F= -.76888738E+03 E0= -.76888738E+03 EK= 0.10169E+02 SP= 0.00E+00 SK= 0.00E+00
3812 T= 732. E= -.75867769E+03 F= -.76899089E+03 E0= -.76899089E+03 EK= 0.10313E+02 SP= 0.00E+00 SK= 0.00E+00
3813 T= 725. E= -.75901856E+03 F= -.76923143E+03 E0= -.76923143E+03 EK= 0.10213E+02 SP= 0.00E+00 SK= 0.00E+00
3814 T= 691. E= -.75972520E+03 F= -.76945690E+03 E0= -.76945690E+03 EK= 0.97317E+01 SP= 0.00E+00 SK= 0.00E+00
3815 T= 700. E= -.76042334E+03 F= -.77028411E+03 E0= -.77028411E+03 EK= 0.98608E+01 SP= 0.00E+00 SK= 0.00E+00
3816 T= 682. E= -.75780865E+03 F= -.76741830E+03 E0= -.76741830E+03 EK= 0.96096E+01 SP= 0.00E+00 SK= 0.00E+00
3817 T= 975. E= -.75575684E+03 F= -.76948875E+03 E0= -.76948875E+03 EK= 0.13732E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.743942667035E+03 0.20802E+02 -0.72297E+03 2592 0.174E+02
DAV: 2 -0.774386599384E+03 -0.30444E+02 -0.30405E+02 3024 0.314E+01
DAV: 3 -0.774729969354E+03 -0.34337E+00 -0.34329E+00 3024 0.358E+00
DAV: 4 -0.774738957403E+03 -0.89880E-02 -0.89866E-02 3168 0.515E-01 0.170E+01
DAV: 5 -0.768944565150E+03 0.57944E+01 -0.74995E+00 3564 0.792E+00 0.883E+00
DAV: 6 -0.767678499144E+03 0.12661E+01 -0.70907E+00 3024 0.648E+00 0.292E+00
DAV: 7 -0.767743672647E+03 -0.65174E-01 -0.12476E+00 3132 0.257E+00 0.233E+00
DAV: 8 -0.767741118714E+03 0.25539E-02 -0.13227E-01 3060 0.740E-01 0.130E+00
DAV: 9 -0.767743986370E+03 -0.28677E-02 -0.22244E-01 3204 0.563E-01 0.753E-01
DAV: 10 -0.767741080584E+03 0.29058E-02 -0.17534E-02 2952 0.325E-01 0.309E-01
DAV: 11 -0.767739597452E+03 0.14831E-02 -0.99031E-03 3024 0.256E-01 0.182E-01
DAV: 12 -0.767738647692E+03 0.94976E-03 -0.24192E-03 3096 0.107E-01 0.221E-01
DAV: 13 -0.767738775081E+03 -0.12739E-03 -0.17285E-04 2988 0.249E-02 0.209E-01
DAV: 14 -0.767739432673E+03 -0.65759E-03 -0.39802E-04 3096 0.499E-02 0.172E-01
DAV: 15 -0.767740621142E+03 -0.11885E-02 -0.17765E-03 3492 0.121E-01 0.139E-01
DAV: 16 -0.767743395221E+03 -0.27741E-02 -0.41416E-03 3348 0.246E-01 0.237E-01
DAV: 17 -0.767745885199E+03 -0.24900E-02 -0.39579E-03 2880 0.138E-01 0.341E-01
DAV: 18 -0.767744182385E+03 0.17028E-02 -0.11275E-03 2880 0.731E-02 0.306E-01
DAV: 19 -0.767741241569E+03 0.29408E-02 -0.51845E-03 3528 0.179E-01 0.179E-01
DAV: 20 -0.767739140397E+03 0.21012E-02 -0.62601E-03 3132 0.219E-01 0.191E-01
DAV: 21 -0.767737517257E+03 0.16231E-02 -0.28994E-03 2880 0.116E-01 0.256E-01
DAV: 22 -0.767736830075E+03 0.68718E-03 -0.34915E-04 3204 0.340E-02 0.260E-01
DAV: 23 -0.767737194011E+03 -0.36394E-03 -0.12448E-04 2988 0.172E-02 0.257E-01
DAV: 24 -0.767737916483E+03 -0.72247E-03 -0.27216E-04 3060 0.328E-02 0.232E-01
DAV: 25 -0.767740080850E+03 -0.21644E-02 -0.33742E-03 3312 0.153E-01 0.111E-01
DAV: 26 -0.767740692279E+03 -0.61143E-03 -0.94635E-04 2880 0.619E-02 0.105E-01
DAV: 27 -0.767740814868E+03 -0.12259E-03 -0.80746E-05 3168 0.181E-02 0.101E-01
DAV: 28 -0.767740856112E+03 -0.41245E-04 -0.45126E-06 1944 0.535E-03 0.102E-01
DAV: 29 -0.767741627081E+03 -0.77097E-03 -0.52181E-04 3312 0.762E-02 0.133E-01
DAV: 30 -0.767744532065E+03 -0.29050E-02 -0.36062E-03 3312 0.174E-01 0.249E-01
DAV: 31 -0.767745925161E+03 -0.13931E-02 -0.15519E-03 2880 0.758E-02 0.287E-01
DAV: 32 -0.767745433150E+03 0.49201E-03 -0.16340E-04 2880 0.256E-02 0.271E-01
DAV: 33 -0.767745979504E+03 -0.54635E-03 -0.44474E-05 2448 0.205E-02 0.285E-01
DAV: 34 -0.767745752985E+03 0.22652E-03 -0.93426E-06 2124 0.849E-03 0.279E-01
DAV: 35 -0.767745855717E+03 -0.10273E-03 -0.23612E-06 1872 0.390E-03 0.282E-01
DAV: 36 -0.767745157756E+03 0.69796E-03 -0.88316E-05 2772 0.300E-02 0.263E-01
DAV: 37 -0.767745663732E+03 -0.50598E-03 -0.43112E-05 2340 0.212E-02 0.276E-01
DAV: 38 -0.767745705539E+03 -0.41807E-04 -0.91730E-06 2196 0.529E-03 0.278E-01
DAV: 39 -0.767745626748E+03 0.78791E-04 -0.19551E-06 1728 0.432E-03 0.276E-01
DAV: 40 -0.767743131052E+03 0.24957E-02 -0.16722E-03 3240 0.120E-01 0.202E-01
DAV: 41 -0.767741805331E+03 0.13257E-02 -0.16567E-03 2988 0.945E-02 0.144E-01
DAV: 42 -0.767741389872E+03 0.41546E-03 -0.46808E-04 2988 0.488E-02 0.128E-01
DAV: 43 -0.767741453745E+03 -0.63873E-04 -0.45709E-05 2916 0.115E-02 0.134E-01
DAV: 44 -0.767741452482E+03 0.12626E-05 -0.14773E-06 1980 0.200E-03
3818 T= 894. E= -.75514785E+03 F= -.76774145E+03 E0= -.76774588E+03 EK= 0.12594E+02 SP= 0.00E+00 SK= 0.00E+00
3819 T= 815. E= -.75730974E+03 F= -.76879275E+03 E0= -.76879275E+03 EK= 0.11483E+02 SP= 0.00E+00 SK= 0.00E+00
3820 T= 873. E= -.75655739E+03 F= -.76885303E+03 E0= -.76885303E+03 EK= 0.12296E+02 SP= 0.00E+00 SK= 0.00E+00
3821 T= 1053. E= -.75427633E+03 F= -.76911643E+03 E0= -.76911643E+03 EK= 0.14840E+02 SP= 0.00E+00 SK= 0.00E+00
3822 T= 950. E= -.75489454E+03 F= -.76827940E+03 E0= -.76827940E+03 EK= 0.13385E+02 SP= 0.00E+00 SK= 0.00E+00
3823 T= 934. E= -.75510323E+03 F= -.76826237E+03 E0= -.76826237E+03 EK= 0.13159E+02 SP= 0.00E+00 SK= 0.00E+00
3824 T= 913. E= -.75552182E+03 F= -.76838187E+03 E0= -.76838187E+03 EK= 0.12860E+02 SP= 0.00E+00 SK= 0.00E+00
3825 T= 879. E= -.75509310E+03 F= -.76747163E+03 E0= -.76747163E+03 EK= 0.12379E+02 SP= 0.00E+00 SK= 0.00E+00
3826 T= 922. E= -.75459555E+03 F= -.76758232E+03 E0= -.76758232E+03 EK= 0.12987E+02 SP= 0.00E+00 SK= 0.00E+00
3827 T= 926. E= -.75613456E+03 F= -.76918417E+03 E0= -.76918417E+03 EK= 0.13050E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.732683331403E+03 0.35058E+02 -0.86942E+03 2736 0.191E+02
DAV: 2 -0.773395589978E+03 -0.40712E+02 -0.40672E+02 2952 0.363E+01
DAV: 3 -0.773903556280E+03 -0.50797E+00 -0.50778E+00 3096 0.429E+00
DAV: 4 -0.773916260145E+03 -0.12704E-01 -0.12702E-01 3132 0.614E-01 0.183E+01
DAV: 5 -0.766807280578E+03 0.71090E+01 -0.10355E+01 3708 0.895E+00 0.940E+00
DAV: 6 -0.765722721680E+03 0.10846E+01 -0.96540E+00 3168 0.658E+00 0.545E+00
DAV: 7 -0.765706067905E+03 0.16654E-01 -0.68202E+00 3024 0.271E+00 0.375E+00
DAV: 8 -0.765689926013E+03 0.16142E-01 -0.51406E-01 2916 0.154E+00 0.196E+00
DAV: 9 -0.765654585644E+03 0.35340E-01 -0.26634E-01 3744 0.121E+00 0.942E-01
DAV: 10 -0.765651648522E+03 0.29371E-02 -0.83387E-02 3024 0.565E-01 0.542E-01
DAV: 11 -0.765648959227E+03 0.26893E-02 -0.13398E-02 3132 0.305E-01 0.242E-01
DAV: 12 -0.765648742856E+03 0.21637E-03 -0.46903E-03 2916 0.141E-01 0.125E-01
DAV: 13 -0.765648668758E+03 0.74098E-04 -0.13976E-03 2880 0.665E-02 0.777E-02
DAV: 14 -0.765648589683E+03 0.79075E-04 -0.75950E-04 3060 0.501E-02 0.308E-02
DAV: 15 -0.765648574357E+03 0.15326E-04 -0.11838E-04 3456 0.371E-02 0.194E-02
DAV: 16 -0.765648571694E+03 0.26626E-05 -0.49702E-05 3024 0.241E-02
3828 T= 914. E= -.75277147E+03 F= -.76564857E+03 E0= -.76566426E+03 EK= 0.12877E+02 SP= 0.00E+00 SK= 0.00E+00
3829 T= 963. E= -.75563591E+03 F= -.76921031E+03 E0= -.76921031E+03 EK= 0.13574E+02 SP= 0.00E+00 SK= 0.00E+00
3830 T= 938. E= -.75703150E+03 F= -.77024653E+03 E0= -.77024653E+03 EK= 0.13215E+02 SP= 0.00E+00 SK= 0.00E+00
3831 T= 819. E= -.75590901E+03 F= -.76744952E+03 E0= -.76744952E+03 EK= 0.11541E+02 SP= 0.00E+00 SK= 0.00E+00
3832 T= 1082. E= -.75379932E+03 F= -.76904137E+03 E0= -.76904137E+03 EK= 0.15242E+02 SP= 0.00E+00 SK= 0.00E+00
3833 T= 847. E= -.75579846E+03 F= -.76772803E+03 E0= -.76772803E+03 EK= 0.11930E+02 SP= 0.00E+00 SK= 0.00E+00
3834 T= 825. E= -.75700361E+03 F= -.76862870E+03 E0= -.76862870E+03 EK= 0.11625E+02 SP= 0.00E+00 SK= 0.00E+00
3835 T= 785. E= -.75796019E+03 F= -.76901744E+03 E0= -.76901744E+03 EK= 0.11057E+02 SP= 0.00E+00 SK= 0.00E+00
3836 T= 744. E= -.75915990E+03 F= -.76963738E+03 E0= -.76963738E+03 EK= 0.10477E+02 SP= 0.00E+00 SK= 0.00E+00
3837 T= 707. E= -.76009315E+03 F= -.77005835E+03 E0= -.77005835E+03 EK= 0.99652E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.743496740013E+03 0.22152E+02 -0.73939E+03 2592 0.175E+02
DAV: 2 -0.776196931030E+03 -0.32700E+02 -0.32629E+02 2880 0.327E+01
DAV: 3 -0.776642408661E+03 -0.44548E+00 -0.44524E+00 3168 0.381E+00
DAV: 4 -0.776651263444E+03 -0.88548E-02 -0.88535E-02 3024 0.526E-01 0.205E+01
DAV: 5 -0.774022575288E+03 0.26287E+01 -0.15498E+02 3528 0.114E+01 0.155E+01
DAV: 6 -0.768890320800E+03 0.51323E+01 -0.11526E+01 3276 0.817E+00 0.899E+00
DAV: 7 -0.769457047405E+03 -0.56673E+00 -0.32073E+01 3096 0.687E+00 0.903E+00
DAV: 8 -0.768104492820E+03 0.13526E+01 -0.52641E+00 2988 0.288E+00 0.104E+01
DAV: 9 -0.768474155307E+03 -0.36966E+00 -0.32754E+01 3348 0.369E+00 0.478E+00
DAV: 10 -0.768303458514E+03 0.17070E+00 -0.62164E-01 2880 0.131E+00 0.443E+00
DAV: 11 -0.767943225254E+03 0.36023E+00 -0.25550E-01 3636 0.129E+00 0.320E+00
DAV: 12 -0.767712578868E+03 0.23065E+00 -0.43372E-01 3024 0.124E+00 0.173E+00
DAV: 13 -0.767932678784E+03 -0.22010E+00 -0.13860E+00 3096 0.660E-01 0.622E+00
DAV: 14 -0.767653037039E+03 0.27964E+00 -0.16989E+00 3204 0.722E-01 0.148E+00
DAV: 15 -0.767632233422E+03 0.20804E-01 -0.11664E-01 3276 0.453E-01 0.114E+00
DAV: 16 -0.767629886510E+03 0.23469E-02 -0.20178E-02 2916 0.158E-01 0.632E-01
DAV: 17 -0.767633224329E+03 -0.33378E-02 -0.19956E-02 3384 0.114E-01 0.763E-01
DAV: 18 -0.767633260888E+03 -0.36559E-04 -0.13200E-01 3204 0.238E-01 0.120E+00
DAV: 19 -0.767627495961E+03 0.57649E-02 -0.15352E-02 3024 0.104E-01 0.454E-01
DAV: 20 -0.767630754514E+03 -0.32586E-02 -0.49667E-03 3168 0.106E-01 0.936E-01
DAV: 21 -0.767626566442E+03 0.41881E-02 -0.12164E-02 3024 0.642E-02 0.274E-01
DAV: 22 -0.767627573944E+03 -0.10075E-02 -0.36867E-04 2880 0.338E-02 0.165E-01
DAV: 23 -0.767627833423E+03 -0.25948E-03 -0.10798E-03 3204 0.310E-02 0.213E-01
DAV: 24 -0.767627766855E+03 0.66569E-04 -0.21313E-04 2844 0.210E-02 0.147E-01
DAV: 25 -0.767627688793E+03 0.78062E-04 -0.31200E-04 2952 0.188E-02 0.429E-02
DAV: 26 -0.767627725293E+03 -0.36500E-04 -0.15265E-04 2160 0.124E-02 0.741E-02
DAV: 27 -0.767627711470E+03 0.13823E-04 -0.33167E-05 2016 0.703E-03 0.522E-02
DAV: 28 -0.767627703109E+03 0.83613E-05 -0.74956E-05 1872 0.445E-03
3838 T= 689. E= -.75792446E+03 F= -.76762770E+03 E0= -.76761960E+03 EK= 0.97032E+01 SP= 0.00E+00 SK= 0.00E+00
3839 T= 675. E= -.76081472E+03 F= -.77032231E+03 E0= -.77032231E+03 EK= 0.95076E+01 SP= 0.00E+00 SK= 0.00E+00
3840 T= 616. E= -.76183357E+03 F= -.77051109E+03 E0= -.77051109E+03 EK= 0.86775E+01 SP= 0.00E+00 SK= 0.00E+00
3841 T= 562. E= -.76229407E+03 F= -.77021580E+03 E0= -.77021580E+03 EK= 0.79217E+01 SP= 0.00E+00 SK= 0.00E+00
3842 T= 584. E= -.76252819E+03 F= -.77075598E+03 E0= -.77075598E+03 EK= 0.82278E+01 SP= 0.00E+00 SK= 0.00E+00
3843 T= 573. E= -.76291089E+03 F= -.77097913E+03 E0= -.77097913E+03 EK= 0.80682E+01 SP= 0.00E+00 SK= 0.00E+00
3844 T= 547. E= -.76337402E+03 F= -.77107597E+03 E0= -.77107597E+03 EK= 0.77020E+01 SP= 0.00E+00 SK= 0.00E+00
3845 T= 532. E= -.76376170E+03 F= -.77125878E+03 E0= -.77125878E+03 EK= 0.74971E+01 SP= 0.00E+00 SK= 0.00E+00
3846 T= 511. E= -.76428110E+03 F= -.77148677E+03 E0= -.77148677E+03 EK= 0.72057E+01 SP= 0.00E+00 SK= 0.00E+00
3847 T= 491. E= -.76417652E+03 F= -.77109465E+03 E0= -.77109465E+03 EK= 0.69181E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748744949407E+03 0.18883E+02 -0.62564E+03 2592 0.162E+02
DAV: 2 -0.773951538449E+03 -0.25207E+02 -0.25128E+02 2880 0.284E+01
DAV: 3 -0.774286846795E+03 -0.33531E+00 -0.33522E+00 3168 0.328E+00
DAV: 4 -0.774293475731E+03 -0.66289E-02 -0.66282E-02 3024 0.450E-01 0.158E+01
DAV: 5 -0.772227638788E+03 0.20658E+01 -0.38506E+01 3024 0.766E+00 0.105E+01
DAV: 6 -0.769378220745E+03 0.28494E+01 -0.44495E+00 3060 0.512E+00 0.635E+00
DAV: 7 -0.771518302228E+03 -0.21401E+01 -0.35328E+01 3636 0.542E+00 0.133E+01
DAV: 8 -0.770489789233E+03 0.10285E+01 -0.18077E+01 2880 0.238E+00 0.830E+00
DAV: 9 -0.769186191694E+03 0.13036E+01 -0.49860E+00 3636 0.288E+00 0.350E+00
DAV: 10 -0.769146246427E+03 0.39945E-01 -0.22401E+00 3060 0.116E+00 0.405E+00
DAV: 11 -0.769438783697E+03 -0.29254E+00 -0.45453E+00 2880 0.114E+00 0.469E+00
DAV: 12 -0.769083625802E+03 0.35516E+00 -0.91357E-02 2880 0.862E-01 0.203E+00
DAV: 13 -0.769046536335E+03 0.37089E-01 -0.95431E-02 3024 0.467E-01 0.147E+00
DAV: 14 -0.769034872420E+03 0.11664E-01 -0.28419E-02 3024 0.268E-01 0.194E+00
DAV: 15 -0.769007222810E+03 0.27650E-01 -0.72095E-02 2988 0.271E-01 0.162E+00
DAV: 16 -0.769016958202E+03 -0.97354E-02 -0.22311E-02 3168 0.115E-01 0.220E+00
DAV: 17 -0.769022071739E+03 -0.51135E-02 -0.27843E-02 3708 0.188E-01 0.270E+00
DAV: 18 -0.768994500866E+03 0.27571E-01 -0.15457E-01 2988 0.227E-01 0.734E-01
DAV: 19 -0.769001049343E+03 -0.65485E-02 -0.79420E-03 3096 0.119E-01 0.145E+00
DAV: 20 -0.768993589832E+03 0.74595E-02 -0.89705E-03 3096 0.109E-01 0.519E-01
DAV: 21 -0.768997050214E+03 -0.34604E-02 -0.14592E-03 2880 0.596E-02 0.841E-01
DAV: 22 -0.768994303319E+03 0.27469E-02 -0.12409E-02 3564 0.705E-02 0.129E-01
DAV: 23 -0.768996222947E+03 -0.19196E-02 -0.11797E-03 2880 0.532E-02 0.245E-01
DAV: 24 -0.768995953024E+03 0.26992E-03 -0.29299E-04 2736 0.256E-02 0.148E-01
DAV: 25 -0.768995908408E+03 0.44616E-04 -0.50891E-04 2484 0.160E-02 0.443E-02
DAV: 26 -0.768995974371E+03 -0.65963E-04 -0.35488E-05 2232 0.109E-02 0.460E-02
DAV: 27 -0.768995969395E+03 0.49764E-05 -0.13874E-05 1728 0.599E-03
3848 T= 551. E= -.76122897E+03 F= -.76899597E+03 E0= -.76896022E+03 EK= 0.77670E+01 SP= 0.00E+00 SK= 0.00E+00
3849 T= 551. E= -.76317961E+03 F= -.77093953E+03 E0= -.77093953E+03 EK= 0.77599E+01 SP= 0.00E+00 SK= 0.00E+00
3850 T= 594. E= -.76325985E+03 F= -.77162331E+03 E0= -.77162331E+03 EK= 0.83635E+01 SP= 0.00E+00 SK= 0.00E+00
3851 T= 626. E= -.76306520E+03 F= -.77188545E+03 E0= -.77188545E+03 EK= 0.88202E+01 SP= 0.00E+00 SK= 0.00E+00
3852 T= 604. E= -.76257055E+03 F= -.77107957E+03 E0= -.77107957E+03 EK= 0.85090E+01 SP= 0.00E+00 SK= 0.00E+00
3853 T= 632. E= -.76336047E+03 F= -.77226269E+03 E0= -.77226269E+03 EK= 0.89022E+01 SP= 0.00E+00 SK= 0.00E+00
3854 T= 619. E= -.76252208E+03 F= -.77123861E+03 E0= -.77123861E+03 EK= 0.87165E+01 SP= 0.00E+00 SK= 0.00E+00
3855 T= 619. E= -.76208541E+03 F= -.77080734E+03 E0= -.77080734E+03 EK= 0.87219E+01 SP= 0.00E+00 SK= 0.00E+00
3856 T= 617. E= -.76235371E+03 F= -.77105171E+03 E0= -.77105171E+03 EK= 0.86980E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.748879537039E+03 0.20116E+02 -0.72594E+03 2592 0.175E+02
DAV: 2 -0.775984664202E+03 -0.27105E+02 -0.27090E+02 2952 0.300E+01
DAV: 3 -0.776283423546E+03 -0.29876E+00 -0.29869E+00 3132 0.329E+00
DAV: 4 -0.776290835675E+03 -0.74121E-02 -0.74110E-02 3096 0.475E-01 0.161E+01
DAV: 5 -0.771454608259E+03 0.48362E+01 -0.38055E+01 2916 0.727E+00 0.104E+01
DAV: 6 -0.770225198312E+03 0.12294E+01 -0.21544E+01 2952 0.424E+00 0.866E+00
DAV: 7 -0.769884430470E+03 0.34077E+00 -0.19581E+01 3420 0.354E+00 0.687E+00
DAV: 8 -0.769960850519E+03 -0.76420E-01 -0.18126E+01 3024 0.313E+00 0.680E+00
DAV: 9 -0.769422144526E+03 0.53871E+00 -0.40285E-01 2880 0.114E+00 0.673E+00
DAV: 10 -0.769332346758E+03 0.89798E-01 -0.72966E+00 3024 0.127E+00 0.508E+00
DAV: 11 -0.769044214376E+03 0.28813E+00 -0.12188E+00 3348 0.144E+00 0.219E+00
DAV: 12 -0.769151569154E+03 -0.10735E+00 -0.26018E+00 3168 0.110E+00 0.547E+00
DAV: 13 -0.769016509225E+03 0.13506E+00 -0.33161E-01 3024 0.502E-01 0.256E+00
DAV: 14 -0.769035805648E+03 -0.19296E-01 -0.42940E-01 3276 0.540E-01 0.315E+00
DAV: 15 -0.769002635963E+03 0.33170E-01 -0.99121E-01 3060 0.404E-01 0.158E+00
DAV: 16 -0.768996827319E+03 0.58086E-02 -0.95198E-02 3096 0.265E-01 0.492E-01
DAV: 17 -0.768998314065E+03 -0.14867E-02 -0.34720E-02 3132 0.143E-01 0.719E-01
DAV: 18 -0.768995339677E+03 0.29744E-02 -0.14206E-02 4320 0.155E-01 0.149E-01
DAV: 19 -0.768996093387E+03 -0.75371E-03 -0.43887E-03 3060 0.597E-02 0.362E-01
DAV: 20 -0.768995494317E+03 0.59907E-03 -0.73319E-03 3060 0.437E-02 0.177E-01
DAV: 21 -0.768995589816E+03 -0.95499E-04 -0.35899E-03 2880 0.278E-02 0.206E-01
DAV: 22 -0.768995421752E+03 0.16806E-03 -0.21052E-03 2232 0.277E-02 0.674E-02
DAV: 23 -0.768995419192E+03 0.25598E-05 -0.49317E-05 2340 0.123E-02
3857 T= 642. E= -.75994604E+03 F= -.76899542E+03 E0= -.76895462E+03 EK= 0.90494E+01 SP= 0.00E+00 SK= 0.00E+00
3858 T= 598. E= -.76315476E+03 F= -.77158122E+03 E0= -.77158122E+03 EK= 0.84265E+01 SP= 0.00E+00 SK= 0.00E+00
3859 T= 603. E= -.76313702E+03 F= -.77163760E+03 E0= -.77163760E+03 EK= 0.85006E+01 SP= 0.00E+00 SK= 0.00E+00
3860 T= 552. E= -.76286900E+03 F= -.77064927E+03 E0= -.77064927E+03 EK= 0.77803E+01 SP= 0.00E+00 SK= 0.00E+00
3861 T= 622. E= -.76256571E+03 F= -.77133387E+03 E0= -.77133387E+03 EK= 0.87682E+01 SP= 0.00E+00 SK= 0.00E+00
3862 T= 665. E= -.76240498E+03 F= -.77177292E+03 E0= -.77177292E+03 EK= 0.93679E+01 SP= 0.00E+00 SK= 0.00E+00
3863 T= 677. E= -.76260355E+03 F= -.77213581E+03 E0= -.77213581E+03 EK= 0.95323E+01 SP= 0.00E+00 SK= 0.00E+00
3864 T= 669. E= -.76250475E+03 F= -.77193167E+03 E0= -.77193167E+03 EK= 0.94269E+01 SP= 0.00E+00 SK= 0.00E+00
3865 T= 621. E= -.76245394E+03 F= -.77120255E+03 E0= -.77120255E+03 EK= 0.87486E+01 SP= 0.00E+00 SK= 0.00E+00
3866 T= 593. E= -.76249747E+03 F= -.77085883E+03 E0= -.77085883E+03 EK= 0.83614E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.743420342878E+03 0.25575E+02 -0.79534E+03 2592 0.183E+02
DAV: 2 -0.774889501330E+03 -0.31469E+02 -0.31443E+02 2952 0.323E+01
DAV: 3 -0.775247797986E+03 -0.35830E+00 -0.35823E+00 3240 0.361E+00
DAV: 4 -0.775254191553E+03 -0.63936E-02 -0.63929E-02 3096 0.461E-01 0.191E+01
DAV: 5 -0.776027262956E+03 -0.77307E+00 -0.14896E+02 3708 0.993E+00 0.158E+01
DAV: 6 -0.769854808931E+03 0.61725E+01 -0.94936E+00 3240 0.785E+00 0.944E+00
DAV: 7 -0.771733840132E+03 -0.18790E+01 -0.47644E+01 3564 0.932E+00 0.128E+01
DAV: 8 -0.770433440268E+03 0.13004E+01 -0.34010E+01 2880 0.438E+00 0.867E+00
DAV: 9 -0.769840652465E+03 0.59279E+00 -0.54935E-01 3168 0.145E+00 0.803E+00
DAV: 10 -0.769448585965E+03 0.39207E+00 -0.53527E-02 2916 0.615E-01 0.747E+00
DAV: 11 -0.768730247119E+03 0.71834E+00 -0.59499E-01 3456 0.138E+00 0.530E+00
DAV: 12 -0.769571720930E+03 -0.84147E+00 -0.17006E+01 3240 0.301E+00 0.570E+00
DAV: 13 -0.768639486829E+03 0.93223E+00 -0.57970E-01 2880 0.168E+00 0.528E+00
DAV: 14 -0.768873138862E+03 -0.23365E+00 -0.99111E+00 3204 0.185E+00 0.727E+00
DAV: 15 -0.768484548526E+03 0.38859E+00 -0.28274E+00 3168 0.111E+00 0.531E+00
DAV: 16 -0.768383589624E+03 0.10096E+00 -0.42070E+00 3132 0.108E+00 0.286E+00
DAV: 17 -0.768343563121E+03 0.40027E-01 -0.12439E-01 2988 0.383E-01 0.224E+00
DAV: 18 -0.768336594327E+03 0.69688E-02 -0.12377E-02 2988 0.237E-01 0.197E+00
DAV: 19 -0.768324913435E+03 0.11681E-01 -0.29460E-01 3564 0.407E-01 0.197E+00
DAV: 20 -0.768310736747E+03 0.14177E-01 -0.62755E-02 2988 0.250E-01 0.604E-01
DAV: 21 -0.768312177876E+03 -0.14411E-02 -0.23039E-02 3024 0.125E-01 0.570E-01
DAV: 22 -0.768311661808E+03 0.51607E-03 -0.10829E-03 3132 0.606E-02 0.476E-01
DAV: 23 -0.768311165497E+03 0.49631E-03 -0.56905E-03 3852 0.751E-02 0.377E-01
DAV: 24 -0.768310921549E+03 0.24395E-03 -0.41168E-03 3168 0.571E-02 0.627E-02
DAV: 25 -0.768311196841E+03 -0.27529E-03 -0.28968E-04 2880 0.272E-02 0.127E-01
DAV: 26 -0.768311147715E+03 0.49126E-04 -0.70614E-05 2304 0.979E-03 0.998E-02
DAV: 27 -0.768311129688E+03 0.18027E-04 -0.30283E-04 2412 0.140E-02 0.694E-02
DAV: 28 -0.768311124305E+03 0.53833E-05 -0.11282E-04 1944 0.116E-02 0.243E-02
DAV: 29 -0.768311126790E+03 -0.24849E-05 -0.10594E-05 1836 0.620E-03
3867 T= 576. E= -.76018982E+03 F= -.76831113E+03 E0= -.76827491E+03 EK= 0.81213E+01 SP= 0.00E+00 SK= 0.00E+00
3868 T= 534. E= -.76347873E+03 F= -.77099713E+03 E0= -.77099713E+03 EK= 0.75184E+01 SP= 0.00E+00 SK= 0.00E+00
3869 T= 523. E= -.76373372E+03 F= -.77110502E+03 E0= -.77110502E+03 EK= 0.73713E+01 SP= 0.00E+00 SK= 0.00E+00
3870 T= 528. E= -.76375440E+03 F= -.77118872E+03 E0= -.77118872E+03 EK= 0.74343E+01 SP= 0.00E+00 SK= 0.00E+00
3871 T= 564. E= -.76415701E+03 F= -.77210706E+03 E0= -.77210706E+03 EK= 0.79500E+01 SP= 0.00E+00 SK= 0.00E+00
3872 T= 603. E= -.76266487E+03 F= -.77115431E+03 E0= -.77115431E+03 EK= 0.84894E+01 SP= 0.00E+00 SK= 0.00E+00
3873 T= 631. E= -.76144565E+03 F= -.77033252E+03 E0= -.77033252E+03 EK= 0.88869E+01 SP= 0.00E+00 SK= 0.00E+00
3874 T= 534. E= -.76149896E+03 F= -.76902096E+03 E0= -.76902096E+03 EK= 0.75220E+01 SP= 0.00E+00 SK= 0.00E+00
3875 T= 562. E= -.76170279E+03 F= -.76961540E+03 E0= -.76961540E+03 EK= 0.79126E+01 SP= 0.00E+00 SK= 0.00E+00
3876 T= 653. E= -.76309020E+03 F= -.77229660E+03 E0= -.77229660E+03 EK= 0.92064E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.732159101690E+03 0.36152E+02 -0.72839E+03 2592 0.174E+02
DAV: 2 -0.762969448680E+03 -0.30810E+02 -0.30772E+02 3024 0.319E+01
DAV: 3 -0.763334634574E+03 -0.36519E+00 -0.36512E+00 3168 0.363E+00
DAV: 4 -0.763344111082E+03 -0.94765E-02 -0.94752E-02 3168 0.526E-01 0.171E+01
DAV: 5 -0.758559854958E+03 0.47843E+01 -0.13169E+01 3060 0.694E+00 0.104E+01
DAV: 6 -0.759797417467E+03 -0.12376E+01 -0.35003E+01 3276 0.659E+00 0.934E+00
DAV: 7 -0.757730950190E+03 0.20665E+01 -0.24982E+00 2952 0.399E+00 0.637E+00
DAV: 8 -0.757009111850E+03 0.72184E+00 -0.30424E+00 3168 0.326E+00 0.311E+00
DAV: 9 -0.757103038902E+03 -0.93927E-01 -0.24699E+00 3024 0.140E+00 0.375E+00
DAV: 10 -0.757026869371E+03 0.76170E-01 -0.13678E+00 2952 0.765E-01 0.278E+00
DAV: 11 -0.757021403839E+03 0.54655E-02 -0.10594E+00 3852 0.726E-01 0.210E+00
DAV: 12 -0.757206993753E+03 -0.18559E+00 -0.30355E+00 3348 0.730E-01 0.766E+00
DAV: 13 -0.756975552308E+03 0.23144E+00 -0.16555E+00 3168 0.562E-01 0.114E+00
DAV: 14 -0.756997480996E+03 -0.21929E-01 -0.39225E-02 2916 0.282E-01 0.927E-01
DAV: 15 -0.756995708192E+03 0.17728E-02 -0.55284E-02 3168 0.175E-01 0.527E-01
DAV: 16 -0.756995820266E+03 -0.11207E-03 -0.35382E-03 3060 0.112E-01 0.128E-01
DAV: 17 -0.756995854861E+03 -0.34595E-04 -0.62880E-04 3168 0.560E-02 0.116E-01
DAV: 18 -0.756995802322E+03 0.52539E-04 -0.42341E-04 3132 0.269E-02 0.439E-02
DAV: 19 -0.756995817494E+03 -0.15171E-04 -0.14621E-04 3024 0.236E-02 0.525E-02
DAV: 20 -0.756995802498E+03 0.14995E-04 -0.22379E-04 2160 0.173E-02 0.276E-02
DAV: 21 -0.756995802777E+03 -0.27894E-06 -0.51639E-05 1872 0.989E-03
3877 T= 5797. E= -.67531944E+03 F= -.75699580E+03 E0= -.75696467E+03 EK= 0.81676E+02 SP= 0.00E+00 SK= 0.00E+00
3878 T= 22611. E= -.44717601E+03 F= -.76575523E+03 E0= -.76575523E+03 EK= 0.31858E+03 SP= 0.00E+00 SK= 0.00E+00
3879 T= 17372. E= -.51205521E+03 F= -.75681096E+03 E0= -.75681096E+03 EK= 0.24476E+03 SP= 0.00E+00 SK= 0.00E+00
3880 T= 11250. E= -.59953396E+03 F= -.75803620E+03 E0= -.75803620E+03 EK= 0.15850E+03 SP= 0.00E+00 SK= 0.00E+00
3881 T= 8202. E= -.64890445E+03 F= -.76446358E+03 E0= -.76446358E+03 EK= 0.11556E+03 SP= 0.00E+00 SK= 0.00E+00
3882 T= 7050. E= -.66474441E+03 F= -.76407696E+03 E0= -.76407696E+03 EK= 0.99333E+02 SP= 0.00E+00 SK= 0.00E+00
3883 T= 5788. E= -.68197025E+03 F= -.76351769E+03 E0= -.76351769E+03 EK= 0.81547E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722815677834E+03 0.34180E+02 -0.54179E+03 3096 0.149E+02
DAV: 2 -0.741318515015E+03 -0.18503E+02 -0.18479E+02 2736 0.247E+01
DAV: 3 -0.741550743970E+03 -0.23223E+00 -0.23205E+00 3168 0.281E+00
DAV: 4 -0.741556523485E+03 -0.57795E-02 -0.57788E-02 3024 0.414E-01 0.335E+01
DAV: 5 -0.734866027540E+03 0.66905E+01 -0.45041E+01 2916 0.916E+00 0.150E+01
DAV: 6 -0.733331878777E+03 0.15341E+01 -0.45179E+01 3708 0.895E+00 0.130E+01
DAV: 7 -0.732182054255E+03 0.11498E+01 -0.16410E+01 2988 0.447E+00 0.151E+01
DAV: 8 -0.731420339194E+03 0.76172E+00 -0.29915E+01 3096 0.270E+00 0.462E+00
DAV: 9 -0.731747204761E+03 -0.32687E+00 -0.29484E+00 3024 0.208E+00 0.121E+01
DAV: 10 -0.731463958681E+03 0.28325E+00 -0.10706E+01 3780 0.226E+00 0.802E+00
DAV: 11 -0.731322013936E+03 0.14194E+00 -0.29778E+00 2880 0.119E+00 0.482E+00
DAV: 12 -0.731223706366E+03 0.98308E-01 -0.53725E-01 3348 0.582E-01 0.181E+00
DAV: 13 -0.731161151278E+03 0.62555E-01 -0.94231E-02 3096 0.536E-01 0.161E+00
DAV: 14 -0.731207368035E+03 -0.46217E-01 -0.70808E-01 3240 0.520E-01 0.475E+00
DAV: 15 -0.731143229170E+03 0.64139E-01 -0.14011E-01 2880 0.323E-01 0.239E+00
DAV: 16 -0.731144436180E+03 -0.12070E-02 -0.71371E-03 3132 0.121E-01 0.188E+00
DAV: 17 -0.731143375823E+03 0.10604E-02 -0.24222E-02 2880 0.161E-01 0.119E+00
DAV: 18 -0.731148888143E+03 -0.55123E-02 -0.47025E-02 3276 0.184E-01 0.848E-01
DAV: 19 -0.731148634520E+03 0.25362E-03 -0.57247E-03 3060 0.782E-02 0.315E-01
DAV: 20 -0.731149385114E+03 -0.75059E-03 -0.59737E-04 2880 0.520E-02 0.246E-01
DAV: 21 -0.731149389649E+03 -0.45352E-05 -0.29846E-03 3240 0.511E-02 0.280E-01
DAV: 22 -0.731149288147E+03 0.10150E-03 -0.97933E-04 3060 0.277E-02 0.566E-02
DAV: 23 -0.731149306766E+03 -0.18620E-04 -0.74503E-05 2340 0.118E-02 0.515E-02
DAV: 24 -0.731149308727E+03 -0.19605E-05 -0.51475E-05 1872 0.738E-03
3884 T= 2228. E= -.69975563E+03 F= -.73114931E+03 E0= -.73112104E+03 EK= 0.31394E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.764369161773E+03 -0.33220E+02 -0.41167E+02 2916 0.362E+01 0.128E+01
DAV: 2 -0.767386340413E+03 -0.30172E+01 -0.71766E+01 2880 0.129E+01 0.112E+01
DAV: 3 -0.766753595929E+03 0.63274E+00 -0.24536E+01 2952 0.394E+00 0.896E+00
DAV: 4 -0.765803793847E+03 0.94980E+00 -0.13620E+00 3168 0.214E+00 0.546E+00
DAV: 5 -0.766354079922E+03 -0.55029E+00 -0.91271E+00 3132 0.274E+00 0.712E+00
DAV: 6 -0.766102671566E+03 0.25141E+00 -0.92651E-01 2880 0.110E+00 0.628E+00
DAV: 7 -0.765721181888E+03 0.38149E+00 -0.12027E+00 3384 0.968E-01 0.234E+00
DAV: 8 -0.765739231736E+03 -0.18050E-01 -0.15196E-01 2880 0.609E-01 0.212E+00
DAV: 9 -0.765730179395E+03 0.90523E-02 -0.72843E-01 3060 0.464E-01 0.156E+00
DAV: 10 -0.765727126049E+03 0.30533E-02 -0.51259E-01 3744 0.450E-01 0.139E+00
DAV: 11 -0.765715402795E+03 0.11723E-01 -0.13816E-01 3060 0.185E-01 0.224E-01
DAV: 12 -0.765715863976E+03 -0.46118E-03 -0.41722E-03 2916 0.752E-02 0.162E-01
DAV: 13 -0.765715854140E+03 0.98361E-05 -0.26287E-03 3420 0.387E-02 0.123E-01
DAV: 14 -0.765715807465E+03 0.46675E-04 -0.14410E-04 2952 0.276E-02 0.816E-02
DAV: 15 -0.765715764832E+03 0.42633E-04 -0.53475E-04 2880 0.259E-02 0.211E-02
DAV: 16 -0.765715766747E+03 -0.19143E-05 -0.31400E-05 1908 0.112E-02
3885 T= 6050. E= -.68047120E+03 F= -.76571577E+03 E0= -.76572201E+03 EK= 0.85245E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.761909387718E+03 0.38064E+01 -0.40210E+02 2736 0.365E+01 0.926E+00
DAV: 2 -0.762524506972E+03 -0.61512E+00 -0.34520E+01 2844 0.906E+00 0.959E+00
DAV: 3 -0.762098570073E+03 0.42594E+00 -0.23908E+01 2988 0.360E+00 0.439E+00
DAV: 4 -0.761581249012E+03 0.51732E+00 -0.11402E+00 3096 0.194E+00 0.299E+00
DAV: 5 -0.761657281593E+03 -0.76033E-01 -0.59993E+00 3060 0.236E+00 0.699E+00
DAV: 6 -0.761349633348E+03 0.30765E+00 -0.48184E+00 2952 0.127E+00 0.173E+00
DAV: 7 -0.761351193333E+03 -0.15600E-02 -0.48851E-01 3204 0.712E-01 0.203E+00
DAV: 8 -0.761334171907E+03 0.17021E-01 -0.37580E-01 2988 0.402E-01 0.113E+00
DAV: 9 -0.761327166073E+03 0.70058E-02 -0.11626E-02 2952 0.263E-01 0.888E-01
DAV: 10 -0.761328311675E+03 -0.11456E-02 -0.58394E-03 3168 0.136E-01 0.109E+00
DAV: 11 -0.761320075871E+03 0.82358E-02 -0.16373E-02 3456 0.151E-01 0.294E-01
DAV: 12 -0.761320516599E+03 -0.44073E-03 -0.91972E-03 3096 0.110E-01 0.271E-01
DAV: 13 -0.761320192547E+03 0.32405E-03 -0.36016E-03 3420 0.723E-02 0.757E-02
DAV: 14 -0.761320171108E+03 0.21439E-04 -0.29854E-04 3168 0.310E-02 0.188E-02
DAV: 15 -0.761320172607E+03 -0.14985E-05 -0.54654E-05 2448 0.157E-02
3886 T= 4388. E= -.69949687E+03 F= -.76132017E+03 E0= -.76130771E+03 EK= 0.61823E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.750996314103E+03 0.10324E+02 -0.42930E+02 2880 0.352E+01 0.177E+01
DAV: 2 -0.754446171205E+03 -0.34499E+01 -0.12112E+02 2988 0.104E+01 0.102E+01
DAV: 3 -0.751931143613E+03 0.25150E+01 -0.64670E+00 3276 0.604E+00 0.561E+00
DAV: 4 -0.751883145888E+03 0.47998E-01 -0.95136E+00 2952 0.355E+00 0.869E+00
DAV: 5 -0.751317327046E+03 0.56582E+00 -0.38180E+00 2880 0.136E+00 0.278E+00
DAV: 6 -0.751271173712E+03 0.46153E-01 -0.17288E-01 3168 0.858E-01 0.169E+00
DAV: 7 -0.751240274435E+03 0.30899E-01 -0.15576E-01 2988 0.928E-01 0.613E-01
DAV: 8 -0.751232901139E+03 0.73733E-02 -0.48375E-02 3096 0.450E-01 0.507E-01
DAV: 9 -0.751233031425E+03 -0.13029E-03 -0.38588E-02 3024 0.221E-01 0.667E-01
DAV: 10 -0.751231755976E+03 0.12754E-02 -0.23303E-02 2880 0.142E-01 0.642E-01
DAV: 11 -0.751235728024E+03 -0.39720E-02 -0.18338E-02 2916 0.154E-01 0.844E-01
DAV: 12 -0.751230013995E+03 0.57140E-02 -0.17194E-02 3024 0.149E-01 0.210E-01
DAV: 13 -0.751229850562E+03 0.16343E-03 -0.71169E-04 3240 0.770E-02 0.783E-02
DAV: 14 -0.751229895033E+03 -0.44471E-04 -0.50358E-04 3168 0.499E-02 0.331E-02
DAV: 15 -0.751229905722E+03 -0.10690E-04 -0.67265E-05 3024 0.176E-02 0.349E-02
DAV: 16 -0.751229897168E+03 0.85537E-05 -0.16002E-05 2016 0.893E-03
3887 T= 4088. E= -.69363715E+03 F= -.75122990E+03 E0= -.75121645E+03 EK= 0.57593E+02 SP= 0.00E+00 SK= 0.00E+00
3888 T= 5303. E= -.68604052E+03 F= -.76075019E+03 E0= -.76075019E+03 EK= 0.74710E+02 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.611335142169E+03 0.13989E+03 -0.86221E+02 3204 0.563E+01
DAV: 2 -0.617980874694E+03 -0.66457E+01 -0.66058E+01 3168 0.122E+01
DAV: 3 -0.618053007964E+03 -0.72133E-01 -0.72132E-01 2988 0.140E+00
DAV: 4 -0.618054347031E+03 -0.13391E-02 -0.13390E-02 3132 0.185E-01 0.811E+02
DAV: 5 -0.615203075066E+03 0.28513E+01 -0.54777E+01 4032 0.879E+00 0.102E+03
DAV: 6 -0.653318426892E+03 -0.38115E+02 -0.22564E+02 3240 0.310E+01 0.127E+03
DAV: 7 -0.270929389178E+04 -0.20560E+04 -0.16251E+04 4212 0.136E+02 0.860E+03
DAV: 8 -0.706364212248E+03 0.20029E+04 -0.53038E+03 2664 0.471E+01 0.409E+03
DAV: 9 -0.610681549534E+03 0.95683E+02 -0.15341E+02 3744 0.259E+01 0.327E+02
DAV: 10 -0.616663912799E+03 -0.59824E+01 -0.81854E+01 3204 0.131E+01 0.139E+03
DAV: 11 -0.619709151138E+03 -0.30452E+01 -0.17763E+02 3528 0.113E+01 0.847E+02
DAV: 12 -0.614247297193E+03 0.54619E+01 -0.20824E+01 3168 0.534E+00 0.365E+02
DAV: 13 -0.613274535371E+03 0.97276E+00 -0.69030E+00 3240 0.244E+00 0.272E+02
DAV: 14 -0.613474648941E+03 -0.20011E+00 -0.27330E+01 3132 0.378E+00 0.540E+02
DAV: 15 -0.614415336059E+03 -0.94069E+00 -0.39520E+01 3312 0.399E+00 0.415E+02
DAV: 16 -0.612998799316E+03 0.14165E+01 -0.13607E+01 3204 0.248E+00 0.195E+02
DAV: 17 -0.612755541641E+03 0.24326E+00 -0.51319E+00 3312 0.191E+00 0.969E+01
DAV: 18 -0.612436553900E+03 0.31899E+00 -0.49500E-01 2988 0.757E-01 0.309E+01
DAV: 19 -0.612515864472E+03 -0.79311E-01 -0.33077E+00 2952 0.822E-01 0.156E+02
DAV: 20 -0.612845593851E+03 -0.32973E+00 -0.11985E+01 3024 0.123E+00 0.948E+02
DAV: 21 -0.614942452483E+03 -0.20969E+01 -0.76241E+01 4032 0.556E+00 0.502E+02
DAV: 22 -0.612918041654E+03 0.20244E+01 -0.19342E+00 3024 0.251E+00 0.289E+02
DAV: 23 -0.612426592507E+03 0.49145E+00 -0.52424E-01 3636 0.217E+00 0.166E+02
DAV: 24 -0.612327735170E+03 0.98857E-01 -0.64818E-01 3060 0.145E+00 0.331E+02
DAV: 25 -0.612768689323E+03 -0.44095E+00 -0.32584E+00 3528 0.184E+00 0.259E+02
DAV: 26 -0.612588008532E+03 0.18068E+00 -0.81137E+00 3204 0.150E+00 0.868E+01
DAV: 27 -0.612324602489E+03 0.26341E+00 -0.26299E-01 3348 0.758E-01 0.131E+02
DAV: 28 -0.612449828800E+03 -0.12523E+00 -0.16582E+00 3384 0.776E-01 0.196E+02
DAV: 29 -0.612510085639E+03 -0.60257E-01 -0.48103E+00 3456 0.101E+00 0.536E+02
DAV: 30 -0.612970153642E+03 -0.46007E+00 -0.20747E+01 4068 0.255E+00 0.306E+02
DAV: 31 -0.612547380706E+03 0.42277E+00 -0.68810E+00 3852 0.170E+00 0.191E+02
DAV: 32 -0.612305524507E+03 0.24186E+00 -0.24935E-01 3456 0.841E-01 0.342E+00
DAV: 33 -0.612323301925E+03 -0.17777E-01 -0.34785E-01 2952 0.344E-01 0.161E+02
DAV: 34 -0.612438786901E+03 -0.11548E+00 -0.22598E+00 3708 0.594E-01 0.632E+02
DAV: 35 -0.612769084075E+03 -0.33030E+00 -0.15251E+01 4176 0.214E+00 0.278E+02
DAV: 36 -0.612437673810E+03 0.33141E+00 -0.45338E+00 3924 0.141E+00 0.198E+02
DAV: 37 -0.612317167173E+03 0.12051E+00 -0.88795E-02 3096 0.451E-01 0.148E+02
DAV: 38 -0.612307915443E+03 0.92517E-02 -0.18000E-01 3204 0.396E-01 0.178E+02
DAV: 39 -0.612388830433E+03 -0.80915E-01 -0.81034E-01 3204 0.539E-01 0.200E+02
DAV: 40 -0.612378557836E+03 0.10273E-01 -0.21007E+00 3492 0.669E-01 0.365E+02
DAV: 41 -0.612534038967E+03 -0.15548E+00 -0.65089E+00 4068 0.128E+00 0.225E+02
DAV: 42 -0.612343142522E+03 0.19090E+00 -0.20622E+00 4212 0.103E+00 0.307E+00
DAV: 43 -0.612350829038E+03 -0.76865E-02 -0.60008E-01 3060 0.402E-01 0.200E+02
DAV: 44 -0.612368657194E+03 -0.17828E-01 -0.13693E+00 3960 0.621E-01 0.455E+02
DAV: 45 -0.612493117962E+03 -0.12446E+00 -0.56856E+00 4140 0.120E+00 0.217E+02
DAV: 46 -0.612333602201E+03 0.15952E+00 -0.15435E+00 4140 0.830E-01 0.974E+01
DAV: 47 -0.612309671653E+03 0.23931E-01 -0.28043E-01 3096 0.256E-01 0.134E+02
DAV: 48 -0.612341189057E+03 -0.31517E-01 -0.65132E-01 3744 0.388E-01 0.367E+02
DAV: 49 -0.612425709829E+03 -0.84521E-01 -0.28488E+00 4032 0.906E-01 0.201E+02
DAV: 50 -0.612300944483E+03 0.12477E+00 -0.28644E-01 4176 0.594E-01 0.716E+01
DAV: 51 -0.612304057850E+03 -0.31134E-02 -0.36853E-02 3060 0.185E-01 0.405E+01
DAV: 52 -0.612308500481E+03 -0.44426E-02 -0.38200E-02 3168 0.155E-01 0.143E+02
DAV: 53 -0.612302079921E+03 0.64206E-02 -0.33430E-02 3564 0.197E-01 0.721E+01
DAV: 54 -0.612301780311E+03 0.29961E-03 -0.18017E-02 2880 0.135E-01 0.408E-01
DAV: 55 -0.612302644219E+03 -0.86391E-03 -0.27337E-03 3060 0.730E-02 0.499E+01
DAV: 56 -0.612301584146E+03 0.10601E-02 -0.19885E-03 2880 0.506E-02 0.208E+01
DAV: 57 -0.612301562596E+03 0.21550E-04 -0.83806E-04 3024 0.371E-02 0.860E+00
DAV: 58 -0.612301733726E+03 -0.17113E-03 -0.39264E-04 2880 0.277E-02 0.294E+00
DAV: 59 -0.612301746071E+03 -0.12344E-04 -0.72113E-05 2592 0.128E-02 0.875E+00
DAV: 60 -0.612301703500E+03 0.42571E-04 -0.59258E-05 2016 0.864E-03 0.265E+00
DAV: 61 -0.612301712893E+03 -0.93933E-05 -0.10515E-05 1872 0.486E-03
3889 T= ****** E= 0.19566807E+04 F= -.61230171E+03 E0= -.61225250E+03 EK= 0.25690E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751158089181E+03 -0.13886E+03 -0.57481E+02 2592 0.433E+01 0.596E+02
DAV: 2 -0.754368313031E+03 -0.32102E+01 -0.70251E+01 3024 0.150E+01 0.373E+02
DAV: 3 -0.766370275113E+03 -0.12002E+02 -0.17509E+02 3096 0.114E+01 0.356E+01
DAV: 4 -0.759942779860E+03 0.64275E+01 -0.20154E+02 2880 0.661E+00 0.172E+01
DAV: 5 -0.754022674935E+03 0.59201E+01 -0.94003E+00 3492 0.757E+00 0.100E+01
DAV: 6 -0.753266169067E+03 0.75651E+00 -0.52599E+00 2880 0.242E+00 0.835E+00
DAV: 7 -0.754230747278E+03 -0.96458E+00 -0.26373E+01 3024 0.228E+00 0.141E+01
DAV: 8 -0.753516573636E+03 0.71417E+00 -0.18612E+01 3024 0.194E+00 0.560E+00
DAV: 9 -0.753422158404E+03 0.94415E-01 -0.90115E+00 2880 0.182E+00 0.657E+00
DAV: 10 -0.753107345322E+03 0.31481E+00 -0.12038E+00 2880 0.842E-01 0.407E+00
DAV: 11 -0.753041987747E+03 0.65358E-01 -0.85053E-01 2952 0.450E-01 0.221E+00
DAV: 12 -0.753004062751E+03 0.37925E-01 -0.14173E-01 3096 0.415E-01 0.184E+00
DAV: 13 -0.752973572934E+03 0.30490E-01 -0.28821E-01 3240 0.409E-01 0.189E+00
DAV: 14 -0.752974851072E+03 -0.12781E-02 -0.16964E-01 3168 0.188E-01 0.156E+00
DAV: 15 -0.752947898317E+03 0.26953E-01 -0.12877E-01 3168 0.308E-01 0.157E+00
DAV: 16 -0.752937424519E+03 0.10474E-01 -0.12202E-01 2880 0.196E-01 0.136E+00
DAV: 17 -0.752924898005E+03 0.12527E-01 -0.40477E-02 3132 0.181E-01 0.855E-01
DAV: 18 -0.752913564573E+03 0.11333E-01 -0.13986E-02 3132 0.214E-01 0.743E-01
DAV: 19 -0.752902112792E+03 0.11452E-01 -0.10164E-02 3312 0.281E-01 0.612E-01
DAV: 20 -0.752890117569E+03 0.11995E-01 -0.18250E-02 3240 0.368E-01 0.466E-01
DAV: 21 -0.752884034257E+03 0.60833E-02 -0.23131E-02 3132 0.308E-01 0.329E-01
DAV: 22 -0.752883627495E+03 0.40676E-03 -0.39882E-03 3024 0.104E-01 0.196E-01
DAV: 23 -0.752883689110E+03 -0.61615E-04 -0.81191E-05 3060 0.146E-02 0.210E-01
DAV: 24 -0.752883732820E+03 -0.43710E-04 -0.54674E-05 2160 0.923E-03 0.238E-01
DAV: 25 -0.752884180063E+03 -0.44724E-03 -0.14556E-03 3744 0.654E-02 0.278E-01
DAV: 26 -0.752884015374E+03 0.16469E-03 -0.24949E-04 3024 0.226E-02 0.272E-01
DAV: 27 -0.752883488622E+03 0.52675E-03 -0.15984E-03 3132 0.419E-02 0.149E-01
DAV: 28 -0.752883442423E+03 0.46199E-04 -0.21208E-03 3168 0.541E-02 0.140E-01
DAV: 29 -0.752883483906E+03 -0.41483E-04 -0.11080E-03 4068 0.581E-02 0.114E-01
DAV: 30 -0.752883476221E+03 0.76857E-05 -0.90845E-05 3060 0.176E-02
3890 T= ****** E= 0.83945355E+04 F= -.75288348E+03 E0= -.75287374E+03 EK= 0.91474E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.749757775840E+03 0.31257E+01 -0.45064E+02 2700 0.376E+01 0.197E+01
DAV: 2 -0.765752687777E+03 -0.15995E+02 -0.44313E+02 3096 0.145E+01 0.235E+01
DAV: 3 -0.754255792118E+03 0.11497E+02 -0.45572E+01 3276 0.801E+00 0.159E+01
DAV: 4 -0.751662683093E+03 0.25931E+01 -0.18609E+01 3024 0.490E+00 0.124E+01
DAV: 5 -0.749631101590E+03 0.20316E+01 -0.82144E+00 3132 0.346E+00 0.104E+01
DAV: 6 -0.747858357947E+03 0.17727E+01 -0.64643E+00 2916 0.318E+00 0.680E+00
DAV: 7 -0.747923930811E+03 -0.65573E-01 -0.10746E+01 2880 0.226E+00 0.126E+01
DAV: 8 -0.747664065481E+03 0.25987E+00 -0.17110E+01 3276 0.156E+00 0.592E+00
DAV: 9 -0.747518841847E+03 0.14522E+00 -0.45506E+00 3132 0.175E+00 0.551E+00
DAV: 10 -0.747369758333E+03 0.14908E+00 -0.33969E+00 3096 0.129E+00 0.617E+00
DAV: 11 -0.747188196486E+03 0.18156E+00 -0.20507E+00 3204 0.918E-01 0.173E+00
DAV: 12 -0.747177830093E+03 0.10366E-01 -0.21693E-01 3348 0.500E-01 0.758E-01
DAV: 13 -0.747178491863E+03 -0.66177E-03 -0.57767E-02 2880 0.302E-01 0.110E+00
DAV: 14 -0.747179501078E+03 -0.10092E-02 -0.11957E-01 3096 0.224E-01 0.139E+00
DAV: 15 -0.747173203318E+03 0.62978E-02 -0.37877E-02 3312 0.159E-01 0.378E-01
DAV: 16 -0.747173649374E+03 -0.44606E-03 -0.73999E-03 3312 0.130E-01 0.381E-01
DAV: 17 -0.747173171568E+03 0.47781E-03 -0.49129E-03 3600 0.100E-01 0.149E-01
DAV: 18 -0.747173237234E+03 -0.65666E-04 -0.15360E-03 3168 0.501E-02 0.189E-01
DAV: 19 -0.747173513998E+03 -0.27676E-03 -0.46884E-03 3168 0.356E-02 0.406E-01
DAV: 20 -0.747173020604E+03 0.49339E-03 -0.26070E-03 3060 0.280E-02 0.689E-02
DAV: 21 -0.747173139818E+03 -0.11921E-03 -0.25371E-04 2592 0.163E-02 0.462E-02
DAV: 22 -0.747173133699E+03 0.61189E-05 -0.68506E-05 2124 0.803E-03
3891 T= ****** E= 0.67584932E+04 F= -.74717313E+03 E0= -.74712341E+03 EK= 0.75057E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.732455437936E+03 0.14718E+02 -0.52190E+02 2772 0.389E+01 0.146E+01
DAV: 2 -0.737196664289E+03 -0.47412E+01 -0.79510E+01 3276 0.108E+01 0.176E+01
DAV: 3 -0.735443852736E+03 0.17528E+01 -0.56712E+01 3384 0.520E+00 0.900E+00
DAV: 4 -0.736335166348E+03 -0.89131E+00 -0.32366E+01 3276 0.375E+00 0.198E+01
DAV: 5 -0.734832972435E+03 0.15022E+01 -0.38657E+01 3168 0.233E+00 0.675E+00
DAV: 6 -0.734637265465E+03 0.19571E+00 -0.55460E+00 3204 0.193E+00 0.585E+00
DAV: 7 -0.734319217726E+03 0.31805E+00 -0.36488E+00 2952 0.144E+00 0.338E+00
DAV: 8 -0.734238392055E+03 0.80826E-01 -0.90870E-01 3312 0.105E+00 0.365E+00
DAV: 9 -0.734173466450E+03 0.64926E-01 -0.11216E+00 3348 0.889E-01 0.377E+00
DAV: 10 -0.734106687339E+03 0.66779E-01 -0.55518E-01 3168 0.536E-01 0.134E+00
DAV: 11 -0.734087671008E+03 0.19016E-01 -0.67511E-02 3168 0.394E-01 0.864E-01
DAV: 12 -0.734085446726E+03 0.22243E-02 -0.62471E-02 3240 0.397E-01 0.969E-01
DAV: 13 -0.734076526763E+03 0.89200E-02 -0.55257E-02 3168 0.301E-01 0.418E-01
DAV: 14 -0.734079209620E+03 -0.26829E-02 -0.39398E-02 3024 0.164E-01 0.726E-01
DAV: 15 -0.734075944038E+03 0.32656E-02 -0.19034E-02 3168 0.146E-01 0.279E-01
DAV: 16 -0.734075783188E+03 0.16085E-03 -0.45179E-03 3348 0.807E-02 0.142E-01
DAV: 17 -0.734075814185E+03 -0.30997E-04 -0.16285E-03 3168 0.443E-02 0.176E-01
DAV: 18 -0.734075837168E+03 -0.22983E-04 -0.28879E-03 3168 0.294E-02 0.219E-01
DAV: 19 -0.734075697836E+03 0.13933E-03 -0.12032E-03 2880 0.261E-02 0.500E-02
DAV: 20 -0.734075714499E+03 -0.16663E-04 -0.96445E-05 2448 0.163E-02 0.466E-02
DAV: 21 -0.734075709813E+03 0.46853E-05 -0.10090E-04 2160 0.755E-03 0.263E-02
DAV: 22 -0.734075709101E+03 0.71270E-06 -0.14489E-05 1728 0.526E-03
3892 T= ****** E= 0.53668484E+04 F= -.73407571E+03 E0= -.73405142E+03 EK= 0.61009E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.591810578232E+03 0.14227E+03 -0.50315E+02 2880 0.397E+01 0.139E+03
DAV: 2 -0.602309861750E+03 -0.10499E+02 -0.31706E+02 3132 0.164E+01 0.156E+02
DAV: 3 -0.592084143477E+03 0.10226E+02 -0.10783E+02 3888 0.184E+01 0.789E+02
DAV: 4 -0.590986535612E+03 0.10976E+01 -0.16292E+01 2880 0.427E+00 0.789E+02
DAV: 5 -0.592341268834E+03 -0.13547E+01 -0.61489E+00 3204 0.107E+00 0.783E+02
DAV: 6 -0.592217181745E+03 0.12409E+00 -0.82799E-02 2880 0.304E-01 0.784E+02
DAV: 7 -0.597041910654E+03 -0.48247E+01 -0.23824E+01 3132 0.304E+00 0.761E+02
DAV: 8 -0.597737394201E+03 -0.69548E+00 -0.83506E-01 3024 0.112E+00 0.739E+02
DAV: 9 -0.597396941611E+03 0.34045E+00 -0.27930E+01 3276 0.492E+00 0.755E+02
DAV: 10 -0.605425616121E+03 -0.80287E+01 -0.56094E+00 2880 0.462E+00 0.841E+02
DAV: 11 -0.592869958391E+03 0.12556E+02 -0.11513E+02 2880 0.139E+01 0.363E+02
DAV: 12 -0.592829619247E+03 0.40339E-01 -0.27471E+01 3168 0.720E+00 0.349E+02
DAV: 13 -0.591936209383E+03 0.89341E+00 -0.64378E+00 2880 0.305E+00 0.306E+02
DAV: 14 -0.591139513929E+03 0.79670E+00 -0.53922E+00 3168 0.218E+00 0.310E+01
DAV: 15 -0.590708568813E+03 0.43095E+00 -0.86585E+00 3168 0.217E+00 0.773E+01
DAV: 16 -0.591071051003E+03 -0.36248E+00 -0.12146E+01 3024 0.122E+00 0.342E+02
DAV: 17 -0.589535491166E+03 0.15356E+01 -0.25585E+00 2880 0.226E+00 0.334E+02
DAV: 18 -0.589259693987E+03 0.27580E+00 -0.35867E+00 2952 0.164E+00 0.344E+02
DAV: 19 -0.589236158027E+03 0.23536E-01 -0.12428E+01 3060 0.170E+00 0.356E+02
DAV: 20 -0.588464927093E+03 0.77123E+00 -0.22544E+00 2880 0.206E+00 0.280E+02
DAV: 21 -0.588389029093E+03 0.75898E-01 -0.66969E-01 3060 0.851E-01 0.461E+01
DAV: 22 -0.588363077796E+03 0.25951E-01 -0.40019E-01 3168 0.768E-01 0.179E+02
DAV: 23 -0.588413330912E+03 -0.50253E-01 -0.14236E+00 3276 0.883E-01 0.298E+02
DAV: 24 -0.588308283029E+03 0.10505E+00 -0.11280E+00 3060 0.107E+00 0.173E+02
DAV: 25 -0.588366882884E+03 -0.58600E-01 -0.17379E+00 3348 0.806E-01 0.297E+02
DAV: 26 -0.588337278408E+03 0.29604E-01 -0.16895E+00 3528 0.936E-01 0.265E+02
DAV: 27 -0.588281474325E+03 0.55804E-01 -0.12873E+00 3024 0.570E-01 0.134E+02
DAV: 28 -0.588298761589E+03 -0.17287E-01 -0.56452E-01 3024 0.700E-01 0.211E+02
DAV: 29 -0.588379502297E+03 -0.80741E-01 -0.22633E+00 3672 0.949E-01 0.277E+02
DAV: 30 -0.588339472169E+03 0.40030E-01 -0.35076E+00 3636 0.102E+00 0.258E+02
DAV: 31 -0.588297822948E+03 0.41649E-01 -0.18181E+00 3276 0.756E-01 0.129E+02
DAV: 32 -0.588306142822E+03 -0.83199E-02 -0.11075E+00 2880 0.728E-01 0.118E+02
DAV: 33 -0.588261771214E+03 0.44372E-01 -0.26009E-01 3276 0.425E-01 0.918E+01
DAV: 34 -0.588253741356E+03 0.80299E-02 -0.11897E-01 2880 0.308E-01 0.309E+01
DAV: 35 -0.588259352706E+03 -0.56114E-02 -0.22657E-02 2880 0.140E-01 0.339E+01
DAV: 36 -0.588257399917E+03 0.19528E-02 -0.14781E-02 3276 0.828E-02 0.246E+01
DAV: 37 -0.588259011992E+03 -0.16121E-02 -0.12000E-02 3096 0.966E-02 0.310E+01
DAV: 38 -0.588258535763E+03 0.47623E-03 -0.16142E-02 3276 0.853E-02 0.902E+00
DAV: 39 -0.588258455221E+03 0.80542E-04 -0.13690E-02 3168 0.873E-02 0.829E-01
DAV: 40 -0.588257872084E+03 0.58314E-03 -0.45158E-03 3024 0.501E-02 0.103E+01
DAV: 41 -0.588257889606E+03 -0.17522E-04 -0.93153E-04 2880 0.277E-02 0.699E+00
DAV: 42 -0.588257909848E+03 -0.20242E-04 -0.49974E-04 2340 0.176E-02 0.759E+00
DAV: 43 -0.588257878853E+03 0.30995E-04 -0.32863E-04 2304 0.154E-02 0.382E+00
DAV: 44 -0.588257882779E+03 -0.39260E-05 -0.10891E-04 2016 0.885E-03 0.306E+00
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N E dE d eps ncg rms rms(c)
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N E dE d eps ncg rms rms(c)
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N E dE d eps ncg rms rms(c)
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N E dE d eps ncg rms rms(c)
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N E dE d eps ncg rms rms(c)
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N E dE d eps ncg rms rms(c)
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DAV: 8 -0.491158980498E+03 0.18970E+02 -0.55079E+01 3528 0.111E+01 0.211E+01
DAV: 9 -0.487096886313E+03 0.40621E+01 -0.43177E+01 3492 0.940E+00 0.259E+01
DAV: 10 -0.489698336928E+03 -0.26015E+01 -0.15055E+02 3240 0.739E+00 0.293E+01
DAV: 11 -0.484246991277E+03 0.54513E+01 -0.56600E+01 3672 0.467E+00 0.166E+01
DAV: 12 -0.483669384892E+03 0.57761E+00 -0.29369E+01 3744 0.334E+00 0.146E+01
DAV: 13 -0.483719556250E+03 -0.50171E-01 -0.26554E+01 3708 0.235E+00 0.153E+01
DAV: 14 -0.482396296574E+03 0.13233E+01 -0.98632E+00 3456 0.245E+00 0.653E+00
DAV: 15 -0.482454976013E+03 -0.58679E-01 -0.67827E+00 3744 0.203E+00 0.895E+00
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DAV: 17 -0.482201657677E+03 0.11281E+00 -0.39184E+00 3780 0.106E+00 0.731E+00
DAV: 18 -0.482118390736E+03 0.83267E-01 -0.30125E+00 3492 0.113E+00 0.405E+00
DAV: 19 -0.482429566470E+03 -0.31118E+00 -0.45947E+00 3456 0.963E-01 0.109E+01
DAV: 20 -0.481978205777E+03 0.45136E+00 -0.22202E+00 3312 0.754E-01 0.440E+00
DAV: 21 -0.482077012707E+03 -0.98807E-01 -0.37041E-01 3096 0.571E-01 0.192E+00
DAV: 22 -0.482124470509E+03 -0.47458E-01 -0.32040E-01 3276 0.445E-01 0.215E+00
DAV: 23 -0.482107287683E+03 0.17183E-01 -0.35073E-02 2880 0.197E-01 0.111E+00
DAV: 24 -0.482114376739E+03 -0.70891E-02 -0.38831E-02 3492 0.174E-01 0.640E-01
DAV: 25 -0.482120538753E+03 -0.61620E-02 -0.17754E-02 3024 0.128E-01 0.406E-01
DAV: 26 -0.482121017184E+03 -0.47843E-03 -0.95152E-03 3204 0.859E-02 0.471E-01
DAV: 27 -0.482120513139E+03 0.50405E-03 -0.81868E-03 3168 0.732E-02 0.333E-01
DAV: 28 -0.482120809495E+03 -0.29636E-03 -0.49385E-03 3096 0.505E-02 0.281E-01
DAV: 29 -0.482120749051E+03 0.60444E-04 -0.21802E-03 3132 0.350E-02 0.198E-01
DAV: 30 -0.482120704513E+03 0.44538E-04 -0.80367E-04 3024 0.253E-02 0.129E-01
DAV: 31 -0.482120740058E+03 -0.35545E-04 -0.20459E-04 2880 0.158E-02 0.640E-02
DAV: 32 -0.482120788632E+03 -0.48574E-04 -0.13088E-04 2160 0.105E-02 0.388E-02
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DAV: 34 -0.482120812523E+03 0.74000E-06 -0.22918E-05 1872 0.448E-03
3906 T= ****** E= 0.23127248E+04 F= -.48212081E+03 E0= -.48207501E+03 EK= 0.27948E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.447679649129E+03 0.34441E+02 -0.13740E+03 2880 0.691E+01 0.225E+01
DAV: 2 -0.467057572957E+03 -0.19378E+02 -0.29474E+02 3132 0.176E+01 0.356E+01
DAV: 3 -0.451236930764E+03 0.15821E+02 -0.13174E+02 3996 0.940E+00 0.186E+01
DAV: 4 -0.451692041699E+03 -0.45511E+00 -0.24869E+01 3384 0.660E+00 0.279E+01
DAV: 5 -0.450617388612E+03 0.10747E+01 -0.10485E+02 3024 0.303E+00 0.245E+01
DAV: 6 -0.449087008582E+03 0.15304E+01 -0.67623E+01 3240 0.250E+00 0.143E+01
DAV: 7 -0.448589097491E+03 0.49791E+00 -0.15790E+01 3492 0.288E+00 0.132E+01
DAV: 8 -0.448640119305E+03 -0.51022E-01 -0.21616E+01 3780 0.221E+00 0.165E+01
DAV: 9 -0.447651980811E+03 0.98814E+00 -0.18296E+01 3492 0.203E+00 0.117E+01
DAV: 10 -0.447154301211E+03 0.49768E+00 -0.48361E+00 3888 0.145E+00 0.618E+00
DAV: 11 -0.447285785160E+03 -0.13148E+00 -0.96240E-01 3600 0.892E-01 0.416E+00
DAV: 12 -0.447701524705E+03 -0.41574E+00 -0.39578E+00 3888 0.110E+00 0.110E+01
DAV: 13 -0.447323890385E+03 0.37763E+00 -0.35098E+00 3564 0.967E-01 0.705E+00
DAV: 14 -0.447382405010E+03 -0.58515E-01 -0.17708E+00 3600 0.715E-01 0.619E+00
DAV: 15 -0.447388171977E+03 -0.57670E-02 -0.21076E+00 3204 0.563E-01 0.584E+00
DAV: 16 -0.447349811925E+03 0.38360E-01 -0.48861E-01 3024 0.479E-01 0.364E+00
DAV: 17 -0.447386184127E+03 -0.36372E-01 -0.44447E-01 3096 0.338E-01 0.243E+00
DAV: 18 -0.447402785495E+03 -0.16601E-01 -0.13396E-01 3348 0.293E-01 0.135E+00
DAV: 19 -0.447407135489E+03 -0.43500E-02 -0.60607E-02 3492 0.197E-01 0.984E-01
DAV: 20 -0.447408120721E+03 -0.98523E-03 -0.33470E-02 3348 0.138E-01 0.926E-01
DAV: 21 -0.447408659878E+03 -0.53916E-03 -0.26447E-02 3024 0.116E-01 0.557E-01
DAV: 22 -0.447409275664E+03 -0.61579E-03 -0.54451E-03 3204 0.711E-02 0.320E-01
DAV: 23 -0.447409260498E+03 0.15166E-04 -0.26082E-03 3528 0.412E-02 0.216E-01
DAV: 24 -0.447409651296E+03 -0.39080E-03 -0.16569E-03 3168 0.343E-02 0.150E-01
DAV: 25 -0.447409651355E+03 -0.59488E-07 -0.74522E-04 3276 0.251E-02 0.971E-02
DAV: 26 -0.447409665508E+03 -0.14153E-04 -0.30453E-04 3024 0.188E-02 0.575E-02
DAV: 27 -0.447409672279E+03 -0.67706E-05 -0.83528E-05 2232 0.995E-03
3907 T= ****** E= 0.20720355E+04 F= -.44740967E+03 E0= -.44733301E+03 EK= 0.25194E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.415925308635E+03 0.31484E+02 -0.12922E+03 2628 0.649E+01 0.211E+01
DAV: 2 -0.432261932074E+03 -0.16337E+02 -0.25324E+02 3096 0.161E+01 0.338E+01
DAV: 3 -0.420721131595E+03 0.11541E+02 -0.16446E+02 3924 0.886E+00 0.224E+01
DAV: 4 -0.420998039197E+03 -0.27691E+00 -0.59357E+01 3528 0.638E+00 0.269E+01
DAV: 5 -0.420093821257E+03 0.90422E+00 -0.88860E+01 3168 0.318E+00 0.247E+01
DAV: 6 -0.419155237438E+03 0.93858E+00 -0.66696E+01 3600 0.313E+00 0.196E+01
DAV: 7 -0.417767659334E+03 0.13876E+01 -0.24516E+01 3456 0.268E+00 0.119E+01
DAV: 8 -0.417029334554E+03 0.73832E+00 -0.57600E+00 3708 0.220E+00 0.123E+01
DAV: 9 -0.417334475679E+03 -0.30514E+00 -0.17973E+01 3708 0.217E+00 0.143E+01
DAV: 10 -0.416542844294E+03 0.79163E+00 -0.70390E+00 3672 0.154E+00 0.711E+00
DAV: 11 -0.416690679730E+03 -0.14784E+00 -0.34494E+00 4104 0.123E+00 0.737E+00
DAV: 12 -0.416655776194E+03 0.34904E-01 -0.18996E+00 3528 0.114E+00 0.453E+00
DAV: 13 -0.416698624320E+03 -0.42848E-01 -0.13861E+00 3960 0.864E-01 0.481E+00
DAV: 14 -0.416627032242E+03 0.71592E-01 -0.10224E+00 4212 0.658E-01 0.351E+00
DAV: 15 -0.416654267596E+03 -0.27235E-01 -0.67061E-01 4140 0.623E-01 0.397E+00
DAV: 16 -0.416622865943E+03 0.31402E-01 -0.44676E-01 3384 0.455E-01 0.392E+00
DAV: 17 -0.416609606157E+03 0.13260E-01 -0.19792E-01 3492 0.308E-01 0.115E+00
DAV: 18 -0.416633853930E+03 -0.24248E-01 -0.77207E-02 3528 0.233E-01 0.140E+00
DAV: 19 -0.416637649148E+03 -0.37952E-02 -0.62002E-02 3420 0.177E-01 0.121E+00
DAV: 20 -0.416632016250E+03 0.56329E-02 -0.36847E-02 3204 0.135E-01 0.702E-01
DAV: 21 -0.416634764790E+03 -0.27485E-02 -0.17482E-02 3564 0.101E-01 0.792E-01
DAV: 22 -0.416633872954E+03 0.89184E-03 -0.91307E-03 3780 0.736E-02 0.311E-01
DAV: 23 -0.416635807845E+03 -0.19349E-02 -0.53071E-03 3312 0.685E-02 0.332E-01
DAV: 24 -0.416635554776E+03 0.25307E-03 -0.32052E-03 3132 0.393E-02 0.123E-01
DAV: 25 -0.416635769993E+03 -0.21522E-03 -0.60742E-04 3060 0.244E-02 0.137E-01
DAV: 26 -0.416635733028E+03 0.36965E-04 -0.46686E-04 2700 0.174E-02 0.954E-02
DAV: 27 -0.416635755271E+03 -0.22243E-04 -0.17969E-04 2484 0.129E-02 0.706E-02
DAV: 28 -0.416635765021E+03 -0.97499E-05 -0.13911E-04 2160 0.938E-03 0.692E-02
DAV: 29 -0.416635752175E+03 0.12846E-04 -0.44660E-05 1872 0.614E-03 0.234E-02
DAV: 30 -0.416635768132E+03 -0.15956E-04 -0.15019E-05 1872 0.431E-03 0.188E-02
DAV: 31 -0.416635770737E+03 -0.26055E-05 -0.68069E-06 1728 0.288E-03
3908 T= ****** E= 0.18802969E+04 F= -.41663577E+03 E0= -.41655644E+03 EK= 0.22969E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.339944654723E+03 0.76691E+02 -0.11840E+03 3168 0.601E+01 0.592E+01
DAV: 2 -0.351387769745E+03 -0.11443E+02 -0.17131E+02 3132 0.153E+01 0.717E+01
DAV: 3 -0.342124731351E+03 0.92630E+01 -0.10145E+02 3456 0.534E+00 0.538E+01
DAV: 4 -0.366191942591E+03 -0.24067E+02 -0.16600E+02 3960 0.123E+01 0.574E+01
DAV: 5 -0.374972260448E+03 -0.87803E+01 -0.49928E+02 3672 0.112E+01 0.439E+01
DAV: 6 -0.365165833831E+03 0.98064E+01 -0.35380E+02 3996 0.102E+01 0.390E+01
DAV: 7 -0.348941443997E+03 0.16224E+02 -0.99845E+01 3528 0.103E+01 0.264E+01
DAV: 8 -0.346877961596E+03 0.20635E+01 -0.52711E+01 3492 0.669E+00 0.263E+01
DAV: 9 -0.343211785254E+03 0.36662E+01 -0.34391E+01 3456 0.396E+00 0.185E+01
DAV: 10 -0.342201162161E+03 0.10106E+01 -0.21347E+01 3528 0.269E+00 0.158E+01
DAV: 11 -0.340931049980E+03 0.12701E+01 -0.26580E+00 3312 0.165E+00 0.118E+01
DAV: 12 -0.340530004886E+03 0.40105E+00 -0.30371E+00 3816 0.130E+00 0.112E+01
DAV: 13 -0.340370946494E+03 0.15906E+00 -0.53574E+00 3780 0.143E+00 0.174E+01
DAV: 14 -0.339881126981E+03 0.48982E+00 -0.15817E+01 3456 0.194E+00 0.151E+01
DAV: 15 -0.340115529063E+03 -0.23440E+00 -0.66015E+00 3600 0.203E+00 0.196E+01
DAV: 16 -0.339640830393E+03 0.47470E+00 -0.32040E+01 3168 0.143E+00 0.961E+00
DAV: 17 -0.339253600878E+03 0.38723E+00 -0.27822E+00 3816 0.151E+00 0.836E+00
DAV: 18 -0.339220443212E+03 0.33158E-01 -0.16572E+00 3384 0.948E-01 0.524E+00
DAV: 19 -0.339230853256E+03 -0.10410E-01 -0.54171E-01 3528 0.619E-01 0.534E+00
DAV: 20 -0.339142999538E+03 0.87854E-01 -0.69564E-01 3420 0.408E-01 0.319E+00
DAV: 21 -0.339179901443E+03 -0.36902E-01 -0.27917E-01 2916 0.386E-01 0.334E+00
DAV: 22 -0.339192251933E+03 -0.12350E-01 -0.95409E-02 3168 0.275E-01 0.214E+00
DAV: 23 -0.339192651716E+03 -0.39978E-03 -0.13910E-01 4032 0.269E-01 0.136E+00
DAV: 24 -0.339203530854E+03 -0.10879E-01 -0.91020E-02 4032 0.262E-01 0.192E+00
DAV: 25 -0.339195123309E+03 0.84075E-02 -0.31489E-02 3384 0.171E-01 0.101E+00
DAV: 26 -0.339198304183E+03 -0.31809E-02 -0.36769E-02 3924 0.131E-01 0.830E-01
DAV: 27 -0.339200791359E+03 -0.24872E-02 -0.23371E-02 3240 0.101E-01 0.703E-01
DAV: 28 -0.339199960726E+03 0.83063E-03 -0.14507E-02 3348 0.718E-02 0.527E-01
DAV: 29 -0.339200992489E+03 -0.10318E-02 -0.54622E-03 2952 0.592E-02 0.341E-01
DAV: 30 -0.339201236108E+03 -0.24362E-03 -0.51341E-03 3024 0.459E-02 0.374E-01
DAV: 31 -0.339200936576E+03 0.29953E-03 -0.35885E-03 2988 0.386E-02 0.200E-01
DAV: 32 -0.339201263822E+03 -0.32725E-03 -0.10733E-03 3096 0.256E-02 0.944E-02
DAV: 33 -0.339201485361E+03 -0.22154E-03 -0.14598E-03 2628 0.156E-02 0.291E-01
DAV: 34 -0.339201084925E+03 0.40044E-03 -0.10371E-03 2808 0.157E-02 0.559E-02
DAV: 35 -0.339201336848E+03 -0.25192E-03 -0.43349E-05 2736 0.117E-02 0.203E-02
DAV: 36 -0.339201342569E+03 -0.57204E-05 -0.18387E-05 1728 0.462E-03
3909 T= ****** E= 0.18243671E+04 F= -.33920134E+03 E0= -.33914715E+03 EK= 0.21636E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.336232570660E+03 0.29688E+01 -0.12003E+03 2772 0.601E+01 0.601E+01
DAV: 2 -0.348672841198E+03 -0.12440E+02 -0.16106E+02 3096 0.156E+01 0.579E+01
DAV: 3 -0.355627595505E+03 -0.69548E+01 -0.61937E+02 3528 0.108E+01 0.513E+01
DAV: 4 -0.376687117253E+03 -0.21060E+02 -0.63560E+02 3276 0.111E+01 0.433E+01
DAV: 5 -0.360381212966E+03 0.16306E+02 -0.17324E+02 3744 0.951E+00 0.324E+01
DAV: 6 -0.350767710886E+03 0.96135E+01 -0.12559E+02 3744 0.901E+00 0.258E+01
DAV: 7 -0.347731943463E+03 0.30358E+01 -0.82357E+01 3348 0.689E+00 0.243E+01
DAV: 8 -0.341479242744E+03 0.62527E+01 -0.23023E+01 3600 0.600E+00 0.200E+01
DAV: 9 -0.340140299000E+03 0.13389E+01 -0.19557E+01 3060 0.222E+00 0.155E+01
DAV: 10 -0.338863690870E+03 0.12766E+01 -0.56492E+00 4140 0.219E+00 0.137E+01
DAV: 11 -0.339495172123E+03 -0.63148E+00 -0.22693E+01 3564 0.213E+00 0.236E+01
DAV: 12 -0.337198541748E+03 0.22966E+01 -0.24366E+01 3276 0.212E+00 0.109E+01
DAV: 13 -0.336583174253E+03 0.61537E+00 -0.47120E+00 3636 0.187E+00 0.114E+01
DAV: 14 -0.335568530783E+03 0.10146E+01 -0.14727E+00 3456 0.140E+00 0.942E+00
DAV: 15 -0.335192902125E+03 0.37563E+00 -0.55975E+00 3600 0.141E+00 0.120E+01
DAV: 16 -0.334846697087E+03 0.34621E+00 -0.21744E+00 2916 0.898E-01 0.732E+00
DAV: 17 -0.334711006134E+03 0.13569E+00 -0.11116E+00 4140 0.841E-01 0.816E+00
DAV: 18 -0.334405708830E+03 0.30530E+00 -0.19303E+00 3600 0.972E-01 0.886E+00
DAV: 19 -0.334096045069E+03 0.30966E+00 -0.20429E+00 3708 0.703E-01 0.495E+00
DAV: 20 -0.334324247758E+03 -0.22820E+00 -0.16651E+00 3600 0.773E-01 0.813E+00
DAV: 21 -0.334136126713E+03 0.18812E+00 -0.20417E+00 3168 0.601E-01 0.364E+00
DAV: 22 -0.334226264140E+03 -0.90137E-01 -0.54791E-01 3348 0.508E-01 0.338E+00
DAV: 23 -0.334258837635E+03 -0.32573E-01 -0.87318E-01 3528 0.437E-01 0.627E+00
DAV: 24 -0.334170380486E+03 0.88457E-01 -0.10339E+00 3024 0.395E-01 0.305E+00
DAV: 25 -0.334207129038E+03 -0.36749E-01 -0.41814E-01 3312 0.454E-01 0.337E+00
DAV: 26 -0.334184690942E+03 0.22438E-01 -0.30337E-01 3168 0.381E-01 0.280E+00
DAV: 27 -0.334186765775E+03 -0.20748E-02 -0.54444E-02 2988 0.218E-01 0.182E+00
DAV: 28 -0.334190253909E+03 -0.34881E-02 -0.90257E-02 3456 0.161E-01 0.139E+00
DAV: 29 -0.334207914243E+03 -0.17660E-01 -0.83841E-02 3132 0.168E-01 0.188E+00
DAV: 30 -0.334195717699E+03 0.12197E-01 -0.21717E-02 2880 0.122E-01 0.897E-01
DAV: 31 -0.334202035448E+03 -0.63177E-02 -0.19185E-02 3168 0.881E-02 0.685E-01
DAV: 32 -0.334205691789E+03 -0.36563E-02 -0.12359E-02 3024 0.863E-02 0.892E-01
DAV: 33 -0.334202842773E+03 0.28490E-02 -0.35110E-03 2880 0.620E-02 0.437E-01
DAV: 34 -0.334204239982E+03 -0.13972E-02 -0.10830E-03 3060 0.297E-02 0.253E-01
DAV: 35 -0.334204986610E+03 -0.74663E-03 -0.69870E-04 2772 0.233E-02 0.307E-01
DAV: 36 -0.334204946683E+03 0.39927E-04 -0.46570E-04 3132 0.189E-02 0.216E-01
DAV: 37 -0.334205155053E+03 -0.20837E-03 -0.34108E-04 2916 0.157E-02 0.835E-02
DAV: 38 -0.334205316759E+03 -0.16171E-03 -0.16931E-04 2196 0.106E-02 0.121E-01
DAV: 39 -0.334205240599E+03 0.76160E-04 -0.93878E-05 2016 0.774E-03 0.534E-02
DAV: 40 -0.334205303905E+03 -0.63306E-04 -0.27171E-05 1872 0.597E-03 0.431E-02
DAV: 41 -0.334205314583E+03 -0.10677E-04 -0.22268E-05 1728 0.392E-03 0.312E-02
DAV: 42 -0.334205319114E+03 -0.45315E-05 -0.12393E-05 1728 0.266E-03
3910 T= ****** E= 0.19403413E+04 F= -.33420532E+03 E0= -.33414204E+03 EK= 0.22745E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.318837997028E+03 0.15367E+02 -0.95372E+02 2592 0.579E+01 0.199E+01
DAV: 2 -0.328029617855E+03 -0.91916E+01 -0.15337E+02 3240 0.128E+01 0.413E+01
DAV: 3 -0.321283425323E+03 0.67462E+01 -0.24822E+02 3240 0.648E+00 0.330E+01
DAV: 4 -0.319700238791E+03 0.15832E+01 -0.16238E+02 3312 0.423E+00 0.246E+01
DAV: 5 -0.316881135376E+03 0.28191E+01 -0.60582E+01 3564 0.400E+00 0.146E+01
DAV: 6 -0.315188193052E+03 0.16929E+01 -0.13786E+01 3780 0.384E+00 0.119E+01
DAV: 7 -0.315402021527E+03 -0.21383E+00 -0.19802E+01 4284 0.287E+00 0.156E+01
DAV: 8 -0.314819410952E+03 0.58261E+00 -0.19818E+01 3564 0.226E+00 0.110E+01
DAV: 9 -0.314368609622E+03 0.45080E+00 -0.62283E+00 3564 0.161E+00 0.823E+00
DAV: 10 -0.314244217957E+03 0.12439E+00 -0.35329E+00 3672 0.117E+00 0.747E+00
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DAV: 12 -0.314177780361E+03 0.82576E-01 -0.56098E+00 3888 0.114E+00 0.666E+00
DAV: 13 -0.314249081569E+03 -0.71301E-01 -0.27015E+00 3276 0.846E-01 0.627E+00
DAV: 14 -0.314107160362E+03 0.14192E+00 -0.10418E+00 3276 0.594E-01 0.407E+00
DAV: 15 -0.314202263013E+03 -0.95103E-01 -0.11166E+00 3852 0.493E-01 0.521E+00
DAV: 16 -0.314097623846E+03 0.10464E+00 -0.27431E-01 3204 0.322E-01 0.239E+00
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DAV: 21 -0.314191763915E+03 -0.34256E-02 -0.27170E-02 3168 0.967E-02 0.620E-01
DAV: 22 -0.314190851907E+03 0.91201E-03 -0.11878E-02 3168 0.819E-02 0.313E-01
DAV: 23 -0.314192006468E+03 -0.11546E-02 -0.48436E-03 3168 0.565E-02 0.209E-01
DAV: 24 -0.314191997174E+03 0.92939E-05 -0.19913E-03 3744 0.432E-02 0.120E-01
DAV: 25 -0.314192084463E+03 -0.87289E-04 -0.99752E-04 3492 0.298E-02 0.144E-01
DAV: 26 -0.314191999245E+03 0.85218E-04 -0.56134E-04 3348 0.205E-02 0.666E-02
DAV: 27 -0.314192059247E+03 -0.60002E-04 -0.29480E-04 3132 0.136E-02 0.619E-02
DAV: 28 -0.314192046839E+03 0.12408E-04 -0.12470E-04 3024 0.116E-02 0.613E-02
DAV: 29 -0.314192036318E+03 0.10521E-04 -0.55805E-05 2088 0.797E-03 0.278E-02
DAV: 30 -0.314192061627E+03 -0.25309E-04 -0.33478E-05 2052 0.667E-03 0.182E-02
DAV: 31 -0.314192063238E+03 -0.16114E-05 -0.15718E-05 1728 0.404E-03
3911 T= ****** E= 0.17666631E+04 F= -.31419206E+03 E0= -.31412071E+03 EK= 0.20809E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.275808791407E+03 0.38383E+02 -0.96356E+02 2880 0.548E+01 0.187E+01
DAV: 2 -0.286058403721E+03 -0.10250E+02 -0.13280E+02 2952 0.119E+01 0.390E+01
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DAV: 4 -0.280902702460E+03 -0.23390E+00 -0.11322E+02 3420 0.357E+00 0.164E+01
DAV: 5 -0.279274809910E+03 0.16279E+01 -0.30013E+01 3312 0.423E+00 0.145E+01
DAV: 6 -0.278074239572E+03 0.12006E+01 -0.14824E+01 3960 0.304E+00 0.170E+01
DAV: 7 -0.277812464104E+03 0.26178E+00 -0.24386E+01 3240 0.174E+00 0.148E+01
DAV: 8 -0.277146524509E+03 0.66594E+00 -0.14337E+01 3708 0.159E+00 0.121E+01
DAV: 9 -0.276946901021E+03 0.19962E+00 -0.54612E+00 3456 0.117E+00 0.832E+00
DAV: 10 -0.276826862554E+03 0.12004E+00 -0.40604E+00 3384 0.110E+00 0.862E+00
DAV: 11 -0.276883213189E+03 -0.56351E-01 -0.40395E+00 3672 0.874E-01 0.637E+00
DAV: 12 -0.276755300234E+03 0.12791E+00 -0.14626E+00 3420 0.867E-01 0.403E+00
DAV: 13 -0.276836573382E+03 -0.81273E-01 -0.14694E+00 3924 0.655E-01 0.636E+00
DAV: 14 -0.276741408911E+03 0.95164E-01 -0.12257E+00 3276 0.547E-01 0.286E+00
DAV: 15 -0.276807350675E+03 -0.65942E-01 -0.50315E-01 3888 0.486E-01 0.268E+00
DAV: 16 -0.276820095747E+03 -0.12745E-01 -0.63420E-01 3528 0.394E-01 0.343E+00
DAV: 17 -0.276805014234E+03 0.15082E-01 -0.43450E-01 3420 0.345E-01 0.190E+00
DAV: 18 -0.276823205693E+03 -0.18191E-01 -0.13571E-01 3492 0.282E-01 0.121E+00
DAV: 19 -0.276828543475E+03 -0.53378E-02 -0.12618E-01 3276 0.223E-01 0.153E+00
DAV: 20 -0.276819109711E+03 0.94338E-02 -0.54010E-02 3132 0.142E-01 0.794E-01
DAV: 21 -0.276823608732E+03 -0.44990E-02 -0.16841E-02 3240 0.104E-01 0.502E-01
DAV: 22 -0.276825295337E+03 -0.16866E-02 -0.63405E-03 3276 0.678E-02 0.585E-01
DAV: 23 -0.276824927483E+03 0.36785E-03 -0.99854E-03 3276 0.554E-02 0.393E-01
DAV: 24 -0.276826047280E+03 -0.11198E-02 -0.69003E-03 3528 0.590E-02 0.257E-01
DAV: 25 -0.276826495666E+03 -0.44839E-03 -0.17072E-03 3348 0.437E-02 0.144E-01
DAV: 26 -0.276826543840E+03 -0.48175E-04 -0.91258E-04 3276 0.256E-02 0.935E-02
DAV: 27 -0.276826597119E+03 -0.53279E-04 -0.46316E-04 3204 0.168E-02 0.743E-02
DAV: 28 -0.276826600952E+03 -0.38327E-05 -0.13234E-04 2880 0.116E-02 0.523E-02
DAV: 29 -0.276826601034E+03 -0.81869E-07 -0.10553E-04 2088 0.904E-03 0.447E-02
DAV: 30 -0.276826601737E+03 -0.70357E-06 -0.44364E-05 1836 0.657E-03
3912 T= ****** E= 0.16168478E+04 F= -.27682660E+03 E0= -.27676476E+03 EK= 0.18937E+04 SP= 0.00E+00 SK= 0.00E+00
3913 T= ****** E= 0.14312580E+04 F= -.31449106E+03 E0= -.31449106E+03 EK= 0.17457E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.186184400441E+03 0.90642E+02 -0.27412E+03 2592 0.982E+01
DAV: 2 -0.198487800769E+03 -0.12303E+02 -0.12070E+02 3240 0.179E+01
DAV: 3 -0.198761134893E+03 -0.27333E+00 -0.27268E+00 3240 0.235E+00
DAV: 4 -0.198767524008E+03 -0.63891E-02 -0.63885E-02 3384 0.327E-01 0.276E+01
DAV: 5 -0.197693554134E+03 0.10740E+01 -0.14367E+02 3744 0.119E+01 0.322E+01
DAV: 6 -0.195190973846E+03 0.25026E+01 -0.15760E+02 3888 0.850E+00 0.314E+01
DAV: 7 -0.194440627807E+03 0.75035E+00 -0.19053E+02 2988 0.492E+00 0.223E+01
DAV: 8 -0.190652996272E+03 0.37876E+01 -0.34391E+01 3240 0.527E+00 0.161E+01
DAV: 9 -0.189831666403E+03 0.82133E+00 -0.25805E+01 3492 0.448E+00 0.252E+01
DAV: 10 -0.188637163120E+03 0.11945E+01 -0.67803E+01 3060 0.222E+00 0.114E+01
DAV: 11 -0.188304356967E+03 0.33281E+00 -0.10120E+01 3672 0.208E+00 0.106E+01
DAV: 12 -0.188438532216E+03 -0.13418E+00 -0.15723E+01 3600 0.177E+00 0.844E+00
DAV: 13 -0.188072046133E+03 0.36649E+00 -0.30535E+00 3528 0.142E+00 0.681E+00
DAV: 14 -0.187956332529E+03 0.11571E+00 -0.17429E+00 3744 0.862E-01 0.712E+00
DAV: 15 -0.187994774942E+03 -0.38442E-01 -0.34681E+00 3564 0.718E-01 0.658E+00
DAV: 16 -0.187874143436E+03 0.12063E+00 -0.13304E+00 3312 0.663E-01 0.598E+00
DAV: 17 -0.187825790080E+03 0.48353E-01 -0.12885E+00 3456 0.672E-01 0.413E+00
DAV: 18 -0.187889616393E+03 -0.63826E-01 -0.79560E-01 3348 0.601E-01 0.348E+00
DAV: 19 -0.187872430419E+03 0.17186E-01 -0.50591E-01 3276 0.439E-01 0.182E+00
DAV: 20 -0.187911553282E+03 -0.39123E-01 -0.21856E-01 3564 0.324E-01 0.176E+00
DAV: 21 -0.187914122493E+03 -0.25692E-02 -0.14216E-01 3456 0.222E-01 0.159E+00
DAV: 22 -0.187917119384E+03 -0.29969E-02 -0.20481E-01 3960 0.240E-01 0.217E+00
DAV: 23 -0.187892674090E+03 0.24445E-01 -0.75620E-02 3348 0.214E-01 0.102E+00
DAV: 24 -0.187906223305E+03 -0.13549E-01 -0.34209E-02 3348 0.138E-01 0.893E-01
DAV: 25 -0.187907543918E+03 -0.13206E-02 -0.12539E-02 2988 0.749E-02 0.355E-01
DAV: 26 -0.187914590795E+03 -0.70469E-02 -0.55462E-03 3168 0.724E-02 0.321E-01
DAV: 27 -0.187915179543E+03 -0.58875E-03 -0.46714E-03 3420 0.460E-02 0.343E-01
DAV: 28 -0.187915479312E+03 -0.29977E-03 -0.15874E-03 3708 0.356E-02 0.320E-01
DAV: 29 -0.187915497591E+03 -0.18279E-04 -0.17899E-03 3312 0.270E-02 0.145E-01
DAV: 30 -0.187915805948E+03 -0.30836E-03 -0.70017E-04 3240 0.220E-02 0.113E-01
DAV: 31 -0.187915829605E+03 -0.23657E-04 -0.27714E-04 2592 0.116E-02 0.468E-02
DAV: 32 -0.187915929685E+03 -0.10008E-03 -0.12152E-04 2448 0.104E-02 0.436E-02
DAV: 33 -0.187915924165E+03 0.55195E-05 -0.50007E-05 1872 0.621E-03
3914 T= ****** E= 0.14492637E+04 F= -.18791592E+03 E0= -.18787717E+03 EK= 0.16372E+04 SP= 0.00E+00 SK= 0.00E+00
3915 T= ****** E= 0.14509215E+04 F= -.24097265E+03 E0= -.24097265E+03 EK= 0.16919E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.136016593702E+03 0.51899E+02 -0.32262E+03 2736 0.107E+02
DAV: 2 -0.151257142079E+03 -0.15241E+02 -0.15095E+02 3060 0.195E+01
DAV: 3 -0.151523613967E+03 -0.26647E+00 -0.26596E+00 3024 0.239E+00
DAV: 4 -0.151533072932E+03 -0.94590E-02 -0.94541E-02 3312 0.412E-01 0.283E+01
DAV: 5 -0.148731323098E+03 0.28017E+01 -0.12665E+02 3600 0.121E+01 0.350E+01
DAV: 6 -0.143140825305E+03 0.55905E+01 -0.21550E+02 3672 0.771E+00 0.217E+01
DAV: 7 -0.146593298122E+03 -0.34525E+01 -0.10216E+02 3528 0.628E+00 0.288E+01
DAV: 8 -0.140951464501E+03 0.56418E+01 -0.10068E+02 3456 0.449E+00 0.151E+01
DAV: 9 -0.139455330326E+03 0.14961E+01 -0.22456E+01 3492 0.413E+00 0.101E+01
DAV: 10 -0.139705360312E+03 -0.25003E+00 -0.97681E+00 3672 0.312E+00 0.121E+01
DAV: 11 -0.138805236121E+03 0.90012E+00 -0.12880E+01 3636 0.186E+00 0.807E+00
DAV: 12 -0.138829698982E+03 -0.24463E-01 -0.49940E+00 3528 0.144E+00 0.806E+00
DAV: 13 -0.138570699425E+03 0.25900E+00 -0.39116E+00 3636 0.102E+00 0.578E+00
DAV: 14 -0.138664278310E+03 -0.93579E-01 -0.38800E+00 3852 0.111E+00 0.768E+00
DAV: 15 -0.138435565879E+03 0.22871E+00 -0.24853E+00 3348 0.942E-01 0.435E+00
DAV: 16 -0.138499450209E+03 -0.63884E-01 -0.10082E+00 3168 0.582E-01 0.362E+00
DAV: 17 -0.138491542218E+03 0.79080E-02 -0.34232E-01 3204 0.341E-01 0.210E+00
DAV: 18 -0.138616963681E+03 -0.12542E+00 -0.95410E-01 3492 0.451E-01 0.603E+00
DAV: 19 -0.138379593416E+03 0.23737E+00 -0.59909E-01 3024 0.475E-01 0.212E+00
DAV: 20 -0.138510713070E+03 -0.13112E+00 -0.21608E-01 3240 0.346E-01 0.319E+00
DAV: 21 -0.138458868080E+03 0.51845E-01 -0.14054E-01 2988 0.207E-01 0.158E+00
DAV: 22 -0.138511088793E+03 -0.52221E-01 -0.67795E-02 3024 0.167E-01 0.113E+00
DAV: 23 -0.138533022839E+03 -0.21934E-01 -0.46081E-02 3420 0.133E-01 0.108E+00
DAV: 24 -0.138533238918E+03 -0.21608E-03 -0.40771E-02 3852 0.119E-01 0.669E-01
DAV: 25 -0.138544093059E+03 -0.10854E-01 -0.25414E-02 3096 0.112E-01 0.553E-01
DAV: 26 -0.138544221490E+03 -0.12843E-03 -0.90936E-03 3348 0.705E-02 0.515E-01
DAV: 27 -0.138542459290E+03 0.17622E-02 -0.30750E-03 3312 0.482E-02 0.360E-01
DAV: 28 -0.138544049795E+03 -0.15905E-02 -0.12339E-03 3168 0.332E-02 0.346E-01
DAV: 29 -0.138544021937E+03 0.27859E-04 -0.84474E-04 3096 0.220E-02 0.234E-01
DAV: 30 -0.138545025033E+03 -0.10031E-02 -0.56935E-04 3024 0.211E-02 0.254E-01
DAV: 31 -0.138544917256E+03 0.10778E-03 -0.35179E-04 3060 0.184E-02 0.129E-01
DAV: 32 -0.138545523227E+03 -0.60597E-03 -0.20558E-04 2844 0.151E-02 0.694E-02
DAV: 33 -0.138545765290E+03 -0.24206E-03 -0.63366E-05 2484 0.860E-03 0.353E-02
DAV: 34 -0.138545830947E+03 -0.65657E-04 -0.11277E-05 1872 0.471E-03 0.276E-02
DAV: 35 -0.138545846061E+03 -0.15113E-04 -0.10679E-05 1908 0.301E-03 0.241E-02
DAV: 36 -0.138545852598E+03 -0.65376E-05 -0.50406E-06 1728 0.190E-03
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N E dE d eps ncg rms rms(c)
DAV: 1 -0.992840665873E+02 0.39262E+02 -0.12376E+03 2952 0.628E+01 0.215E+01
DAV: 2 -0.110831851104E+03 -0.11548E+02 -0.18393E+02 3060 0.152E+01 0.305E+01
DAV: 3 -0.104766767557E+03 0.60651E+01 -0.17466E+02 3708 0.687E+00 0.176E+01
DAV: 4 -0.106353057669E+03 -0.15863E+01 -0.62970E+01 3420 0.566E+00 0.268E+01
DAV: 5 -0.103573250633E+03 0.27798E+01 -0.91615E+01 3204 0.292E+00 0.129E+01
DAV: 6 -0.103022751997E+03 0.55050E+00 -0.18705E+01 3636 0.301E+00 0.148E+01
DAV: 7 -0.102383321758E+03 0.63943E+00 -0.21229E+01 3564 0.266E+00 0.103E+01
DAV: 8 -0.102104840809E+03 0.27848E+00 -0.80895E+00 3420 0.201E+00 0.911E+00
DAV: 9 -0.101777850230E+03 0.32699E+00 -0.60734E+00 3564 0.151E+00 0.684E+00
DAV: 10 -0.101586844074E+03 0.19101E+00 -0.14091E+00 2988 0.883E-01 0.393E+00
DAV: 11 -0.101626966726E+03 -0.40123E-01 -0.53962E-01 3024 0.466E-01 0.364E+00
DAV: 12 -0.101679648169E+03 -0.52681E-01 -0.10687E+00 4032 0.567E-01 0.380E+00
DAV: 13 -0.101759623506E+03 -0.79975E-01 -0.14754E+00 3600 0.861E-01 0.481E+00
DAV: 14 -0.101672440851E+03 0.87183E-01 -0.17361E+00 3564 0.651E-01 0.308E+00
DAV: 15 -0.101661245005E+03 0.11196E-01 -0.43091E-01 3276 0.494E-01 0.201E+00
DAV: 16 -0.101672421003E+03 -0.11176E-01 -0.25734E-01 3492 0.315E-01 0.137E+00
DAV: 17 -0.101676674929E+03 -0.42539E-02 -0.54247E-02 3168 0.195E-01 0.106E+00
DAV: 18 -0.101677358118E+03 -0.68319E-03 -0.58464E-02 3600 0.135E-01 0.111E+00
DAV: 19 -0.101671284771E+03 0.60733E-02 -0.35345E-02 3384 0.138E-01 0.649E-01
DAV: 20 -0.101677932095E+03 -0.66473E-02 -0.34226E-02 3060 0.135E-01 0.752E-01
DAV: 21 -0.101675531492E+03 0.24006E-02 -0.19757E-02 3204 0.111E-01 0.630E-01
DAV: 22 -0.101676053564E+03 -0.52207E-03 -0.88497E-03 2880 0.671E-02 0.337E-01
DAV: 23 -0.101677007497E+03 -0.95393E-03 -0.33183E-03 2880 0.381E-02 0.278E-01
DAV: 24 -0.101677933289E+03 -0.92579E-03 -0.44822E-03 3204 0.423E-02 0.157E-01
DAV: 25 -0.101678031113E+03 -0.97824E-04 -0.46714E-04 2880 0.227E-02 0.714E-02
DAV: 26 -0.101678111416E+03 -0.80303E-04 -0.18802E-04 2808 0.137E-02 0.322E-02
DAV: 27 -0.101678185379E+03 -0.73963E-04 -0.80539E-05 2412 0.102E-02 0.358E-02
DAV: 28 -0.101678195514E+03 -0.10135E-04 -0.49962E-05 1980 0.702E-03 0.458E-02
DAV: 29 -0.101678189469E+03 0.60457E-05 -0.22947E-05 2088 0.474E-03
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N E dE d eps ncg rms rms(c)
DAV: 1 -0.582259911739E+02 0.43452E+02 -0.11637E+03 2736 0.614E+01 0.219E+01
DAV: 2 -0.709235641995E+02 -0.12698E+02 -0.19729E+02 3132 0.150E+01 0.282E+01
DAV: 3 -0.649806832432E+02 0.59429E+01 -0.12347E+02 3420 0.724E+00 0.149E+01
DAV: 4 -0.662390744756E+02 -0.12584E+01 -0.42838E+01 3852 0.541E+00 0.198E+01
DAV: 5 -0.634057264756E+02 0.28333E+01 -0.45434E+01 3852 0.329E+00 0.105E+01
DAV: 6 -0.641097133757E+02 -0.70399E+00 -0.22250E+01 3744 0.312E+00 0.108E+01
DAV: 7 -0.635002773752E+02 0.60944E+00 -0.12838E+01 3492 0.237E+00 0.852E+00
DAV: 8 -0.633313800735E+02 0.16890E+00 -0.78828E+00 3564 0.172E+00 0.104E+01
DAV: 9 -0.629971326197E+02 0.33425E+00 -0.85059E+00 3168 0.109E+00 0.548E+00
DAV: 10 -0.631479048637E+02 -0.15077E+00 -0.29218E+00 3492 0.977E-01 0.516E+00
DAV: 11 -0.630790018934E+02 0.68903E-01 -0.16255E+00 3420 0.756E-01 0.401E+00
DAV: 12 -0.630693937526E+02 0.96081E-02 -0.63371E-01 2952 0.540E-01 0.249E+00
DAV: 13 -0.631586902710E+02 -0.89297E-01 -0.67654E-01 3528 0.529E-01 0.335E+00
DAV: 14 -0.631045316819E+02 0.54159E-01 -0.73824E-01 3240 0.460E-01 0.271E+00
DAV: 15 -0.631270297265E+02 -0.22498E-01 -0.40167E-01 3096 0.418E-01 0.206E+00
DAV: 16 -0.631428924563E+02 -0.15863E-01 -0.15306E-01 3168 0.291E-01 0.111E+00
DAV: 17 -0.631451267247E+02 -0.22343E-02 -0.64990E-02 3132 0.172E-01 0.906E-01
DAV: 18 -0.631483057448E+02 -0.31790E-02 -0.50402E-02 3384 0.141E-01 0.724E-01
DAV: 19 -0.631501874091E+02 -0.18817E-02 -0.16236E-02 3024 0.111E-01 0.361E-01
DAV: 20 -0.631522562599E+02 -0.20689E-02 -0.66302E-03 3240 0.739E-02 0.490E-01
DAV: 21 -0.631505916654E+02 0.16646E-02 -0.48170E-03 3204 0.527E-02 0.253E-01
DAV: 22 -0.631519449431E+02 -0.13533E-02 -0.36292E-03 3276 0.401E-02 0.195E-01
DAV: 23 -0.631524628372E+02 -0.51789E-03 -0.18847E-03 2916 0.351E-02 0.124E-01
DAV: 24 -0.631525055917E+02 -0.42754E-04 -0.75658E-04 3168 0.214E-02 0.697E-02
DAV: 25 -0.631526394954E+02 -0.13390E-03 -0.15522E-04 2880 0.152E-02 0.361E-02
DAV: 26 -0.631526546362E+02 -0.15141E-04 -0.41288E-05 2052 0.760E-03 0.382E-02
DAV: 27 -0.631526635077E+02 -0.88716E-05 -0.40848E-05 2088 0.738E-03
3918 T= ****** E= 0.13996906E+04 F= -.63152664E+02 E0= -.63077629E+02 EK= 0.14628E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.308101347843E+02 0.32343E+02 -0.13018E+03 2736 0.613E+01 0.251E+01
DAV: 2 -0.442275526640E+02 -0.13417E+02 -0.22656E+02 3312 0.161E+01 0.280E+01
DAV: 3 -0.380862776887E+02 0.61413E+01 -0.12630E+02 3528 0.969E+00 0.169E+01
DAV: 4 -0.375173104386E+02 0.56897E+00 -0.34782E+01 3816 0.563E+00 0.258E+01
DAV: 5 -0.358586193148E+02 0.16587E+01 -0.97363E+01 3312 0.286E+00 0.134E+01
DAV: 6 -0.356239253425E+02 0.23469E+00 -0.15498E+01 3708 0.293E+00 0.127E+01
DAV: 7 -0.348730659156E+02 0.75086E+00 -0.12058E+01 3816 0.276E+00 0.100E+01
DAV: 8 -0.355994962021E+02 -0.72643E+00 -0.21051E+01 3780 0.256E+00 0.136E+01
DAV: 9 -0.344738295497E+02 0.11257E+01 -0.71685E+00 3456 0.176E+00 0.110E+01
DAV: 10 -0.342612952940E+02 0.21253E+00 -0.75286E+00 3240 0.129E+00 0.593E+00
DAV: 11 -0.345321869475E+02 -0.27089E+00 -0.42796E+00 3852 0.120E+00 0.687E+00
DAV: 12 -0.342827500321E+02 0.24944E+00 -0.16848E+00 3096 0.864E-01 0.378E+00
DAV: 13 -0.344283200458E+02 -0.14557E+00 -0.13600E+00 3708 0.764E-01 0.372E+00
DAV: 14 -0.344102379864E+02 0.18082E-01 -0.11069E+00 3636 0.636E-01 0.266E+00
DAV: 15 -0.344466326259E+02 -0.36395E-01 -0.72067E-01 3708 0.589E-01 0.262E+00
DAV: 16 -0.344188870865E+02 0.27746E-01 -0.37033E-01 3600 0.451E-01 0.252E+00
DAV: 17 -0.343732287727E+02 0.45658E-01 -0.19133E-01 3060 0.299E-01 0.152E+00
DAV: 18 -0.343960445718E+02 -0.22816E-01 -0.94077E-02 3384 0.263E-01 0.153E+00
DAV: 19 -0.343904743643E+02 0.55702E-02 -0.87790E-02 3744 0.209E-01 0.115E+00
DAV: 20 -0.344086722100E+02 -0.18198E-01 -0.65184E-02 3348 0.165E-01 0.697E-01
DAV: 21 -0.344120699529E+02 -0.33977E-02 -0.18296E-02 3024 0.112E-01 0.338E-01
DAV: 22 -0.344132051504E+02 -0.11352E-02 -0.93402E-03 3168 0.784E-02 0.261E-01
DAV: 23 -0.344133121736E+02 -0.10702E-03 -0.49049E-03 3312 0.559E-02 0.180E-01
DAV: 24 -0.344133601127E+02 -0.47939E-04 -0.14242E-03 3276 0.375E-02 0.880E-02
DAV: 25 -0.344135079490E+02 -0.14784E-03 -0.51363E-04 3168 0.240E-02 0.891E-02
DAV: 26 -0.344135399674E+02 -0.32018E-04 -0.27902E-04 3168 0.164E-02 0.447E-02
DAV: 27 -0.344135795327E+02 -0.39565E-04 -0.13472E-04 2412 0.124E-02 0.330E-02
DAV: 28 -0.344135879163E+02 -0.83836E-05 -0.61654E-05 2160 0.781E-03
3919 T= 95471. E= 0.13107199E+04 F= -.34413588E+02 E0= -.34345117E+02 EK= 0.13451E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.515612008970E+01 0.39570E+02 -0.12686E+03 2736 0.594E+01 0.232E+01
DAV: 2 -0.506615294197E+01 -0.10222E+02 -0.19813E+02 3024 0.155E+01 0.271E+01
DAV: 3 0.261495679387E+01 0.76811E+01 -0.10427E+02 3744 0.893E+00 0.206E+01
DAV: 4 0.331373025453E+01 0.69877E+00 -0.83399E+01 3672 0.468E+00 0.203E+01
DAV: 5 0.478521193389E+01 0.14715E+01 -0.49036E+01 3240 0.334E+00 0.119E+01
DAV: 6 0.441882456212E+01 -0.36639E+00 -0.23083E+01 3852 0.293E+00 0.138E+01
DAV: 7 0.537846792935E+01 0.95964E+00 -0.21200E+01 4068 0.201E+00 0.920E+00
DAV: 8 0.525177704502E+01 -0.12669E+00 -0.10858E+01 3744 0.163E+00 0.852E+00
DAV: 9 0.525542402683E+01 0.36470E-02 -0.92541E+00 3672 0.143E+00 0.756E+00
DAV: 10 0.551288030254E+01 0.25746E+00 -0.40900E+00 3780 0.111E+00 0.442E+00
DAV: 11 0.534040058758E+01 -0.17248E+00 -0.27145E+00 3492 0.930E-01 0.593E+00
DAV: 12 0.549376291140E+01 0.15336E+00 -0.30168E+00 3780 0.779E-01 0.402E+00
DAV: 13 0.539837919982E+01 -0.95384E-01 -0.13052E+00 3168 0.656E-01 0.341E+00
DAV: 14 0.537174818331E+01 -0.26631E-01 -0.11461E+00 3348 0.564E-01 0.253E+00
DAV: 15 0.536857539915E+01 -0.31728E-02 -0.44991E-01 3024 0.423E-01 0.198E+00
DAV: 16 0.538078455873E+01 0.12209E-01 -0.27533E-01 3240 0.315E-01 0.129E+00
DAV: 17 0.537211925337E+01 -0.86653E-02 -0.10722E-01 3168 0.217E-01 0.780E-01
DAV: 18 0.536724353113E+01 -0.48757E-02 -0.25967E-02 3384 0.133E-01 0.572E-01
DAV: 19 0.536670513818E+01 -0.53839E-03 -0.22770E-02 3528 0.914E-02 0.636E-01
DAV: 20 0.536766496825E+01 0.95983E-03 -0.26329E-02 3600 0.975E-02 0.563E-01
DAV: 21 0.536870565940E+01 0.10407E-02 -0.10060E-02 3240 0.761E-02 0.355E-01
DAV: 22 0.536805067837E+01 -0.65498E-03 -0.60267E-03 3456 0.697E-02 0.305E-01
DAV: 23 0.536869747372E+01 0.64680E-03 -0.32308E-03 3276 0.525E-02 0.145E-01
DAV: 24 0.536835143016E+01 -0.34604E-03 -0.13881E-03 3312 0.363E-02 0.163E-01
DAV: 25 0.536848779592E+01 0.13637E-03 -0.11656E-03 3420 0.259E-02 0.793E-02
DAV: 26 0.536833098351E+01 -0.15681E-03 -0.37529E-04 2952 0.183E-02 0.537E-02
DAV: 27 0.536833183283E+01 0.84932E-06 -0.15652E-04 2016 0.928E-03 0.298E-02
DAV: 28 0.536830905307E+01 -0.22780E-04 -0.88417E-05 2160 0.737E-03 0.342E-02
DAV: 29 0.536831478452E+01 0.57314E-05 -0.56452E-05 2160 0.628E-03
3920 T= 85624. E= 0.12117647E+04 F= 0.53683148E+01 E0= 0.54659707E+01 EK= 0.12064E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.511768426102E+02 0.45809E+02 -0.12786E+03 2736 0.588E+01 0.229E+01
DAV: 2 0.380632595259E+02 -0.13114E+02 -0.19746E+02 3312 0.152E+01 0.252E+01
DAV: 3 0.430642923793E+02 0.50010E+01 -0.10369E+02 3708 0.813E+00 0.160E+01
DAV: 4 0.433866789528E+02 0.32239E+00 -0.39246E+01 4104 0.451E+00 0.104E+01
DAV: 5 0.443746024065E+02 0.98792E+00 -0.14346E+01 4068 0.336E+00 0.856E+00
DAV: 6 0.445127888493E+02 0.13819E+00 -0.12394E+01 3420 0.229E+00 0.824E+00
DAV: 7 0.446052568256E+02 0.92468E-01 -0.84511E+00 3564 0.158E+00 0.722E+00
DAV: 8 0.447741066604E+02 0.16885E+00 -0.44308E+00 4068 0.137E+00 0.489E+00
DAV: 9 0.447206788569E+02 -0.53428E-01 -0.24693E+00 4176 0.105E+00 0.451E+00
DAV: 10 0.446641226848E+02 -0.56556E-01 -0.31798E+00 3780 0.868E-01 0.429E+00
DAV: 11 0.447119965387E+02 0.47874E-01 -0.13927E+00 3024 0.770E-01 0.299E+00
DAV: 12 0.447098309031E+02 -0.21656E-02 -0.55246E-01 3024 0.461E-01 0.154E+00
DAV: 13 0.446788549745E+02 -0.30976E-01 -0.27138E-01 3456 0.309E-01 0.159E+00
DAV: 14 0.446858317876E+02 0.69768E-02 -0.21551E-01 3204 0.221E-01 0.119E+00
DAV: 15 0.446817662299E+02 -0.40656E-02 -0.88020E-02 3384 0.201E-01 0.619E-01
DAV: 16 0.446744779930E+02 -0.72882E-02 -0.42338E-02 3204 0.142E-01 0.533E-01
DAV: 17 0.446753436356E+02 0.86564E-03 -0.21060E-02 3204 0.979E-02 0.317E-01
DAV: 18 0.446749120804E+02 -0.43156E-03 -0.66745E-03 3348 0.679E-02 0.154E-01
DAV: 19 0.446743135981E+02 -0.59848E-03 -0.31285E-03 3276 0.447E-02 0.165E-01
DAV: 20 0.446743179498E+02 0.43516E-05 -0.20955E-03 3564 0.309E-02 0.102E-01
DAV: 21 0.446742254724E+02 -0.92477E-04 -0.94760E-04 3312 0.248E-02 0.872E-02
DAV: 22 0.446741913221E+02 -0.34150E-04 -0.83833E-04 2952 0.186E-02 0.766E-02
DAV: 23 0.446741677767E+02 -0.23545E-04 -0.71183E-04 2880 0.163E-02 0.737E-02
DAV: 24 0.446741647586E+02 -0.30181E-05 -0.38718E-04 2664 0.134E-02 0.399E-02
DAV: 25 0.446741432817E+02 -0.21477E-04 -0.94200E-05 2232 0.844E-03 0.188E-02
DAV: 26 0.446741344105E+02 -0.88712E-05 -0.23399E-05 1872 0.507E-03
3921 T= 77099. E= 0.11309536E+04 F= 0.44674134E+02 E0= 0.44734250E+02 EK= 0.10863E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.707480972409E+02 0.26074E+02 -0.10571E+03 2628 0.558E+01 0.250E+01
DAV: 2 0.632402134277E+02 -0.75079E+01 -0.13183E+02 3276 0.134E+01 0.236E+01
DAV: 3 0.645074810916E+02 0.12673E+01 -0.13772E+02 3672 0.805E+00 0.213E+01
DAV: 4 0.642373047027E+02 -0.27018E+00 -0.11032E+02 3240 0.370E+00 0.164E+01
DAV: 5 0.666073408022E+02 0.23700E+01 -0.19330E+01 3600 0.387E+00 0.968E+00
DAV: 6 0.664574060341E+02 -0.14993E+00 -0.15847E+01 3384 0.295E+00 0.881E+00
DAV: 7 0.668716397853E+02 0.41423E+00 -0.96555E+00 4032 0.184E+00 0.838E+00
DAV: 8 0.669774446952E+02 0.10580E+00 -0.88568E+00 3996 0.144E+00 0.533E+00
DAV: 9 0.664720963552E+02 -0.50535E+00 -0.69143E+00 3744 0.135E+00 0.719E+00
DAV: 10 0.667231222250E+02 0.25103E+00 -0.53090E+00 4392 0.144E+00 0.627E+00
DAV: 11 0.669691384533E+02 0.24602E+00 -0.20772E+00 3420 0.929E-01 0.228E+00
DAV: 12 0.668073194932E+02 -0.16182E+00 -0.40358E-01 3132 0.591E-01 0.203E+00
DAV: 13 0.668353821902E+02 0.28063E-01 -0.27557E-01 3240 0.330E-01 0.997E-01
DAV: 14 0.668059949674E+02 -0.29387E-01 -0.93662E-02 3096 0.240E-01 0.617E-01
DAV: 15 0.667984017808E+02 -0.75932E-02 -0.60579E-02 3456 0.190E-01 0.721E-01
DAV: 16 0.668015201518E+02 0.31184E-02 -0.34169E-02 3528 0.126E-01 0.380E-01
DAV: 17 0.667981068641E+02 -0.34133E-02 -0.15854E-02 3312 0.105E-01 0.316E-01
DAV: 18 0.667974436774E+02 -0.66319E-03 -0.14067E-02 3456 0.784E-02 0.289E-01
DAV: 19 0.667972720940E+02 -0.17158E-03 -0.80269E-03 3384 0.627E-02 0.154E-01
DAV: 20 0.667969549462E+02 -0.31715E-03 -0.16558E-03 3060 0.378E-02 0.105E-01
DAV: 21 0.667967432651E+02 -0.21168E-03 -0.12526E-03 3168 0.268E-02 0.988E-02
DAV: 22 0.667967195540E+02 -0.23711E-04 -0.84149E-04 3240 0.197E-02 0.563E-02
DAV: 23 0.667965515878E+02 -0.16797E-03 -0.39636E-04 2880 0.175E-02 0.455E-02
DAV: 24 0.667964816892E+02 -0.69899E-04 -0.26506E-04 3024 0.156E-02 0.379E-02
DAV: 25 0.667964608745E+02 -0.20815E-04 -0.77806E-05 2484 0.996E-03 0.149E-02
DAV: 26 0.667964451917E+02 -0.15683E-04 -0.19555E-05 1872 0.605E-03 0.101E-02
DAV: 27 0.667964381368E+02 -0.70549E-05 -0.10943E-05 1800 0.384E-03
3922 T= 72283. E= 0.10852188E+04 F= 0.66796438E+02 E0= 0.66834514E+02 EK= 0.10184E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.844039237955E+02 0.17607E+02 -0.10413E+03 2880 0.533E+01 0.174E+01
DAV: 2 0.748332974136E+02 -0.95706E+01 -0.14114E+02 3132 0.127E+01 0.231E+01
DAV: 3 0.796432002455E+02 0.48099E+01 -0.75346E+01 3528 0.577E+00 0.130E+01
DAV: 4 0.783417390877E+02 -0.13015E+01 -0.29562E+01 3168 0.403E+00 0.139E+01
DAV: 5 0.791207850776E+02 0.77905E+00 -0.37624E+01 3672 0.356E+00 0.107E+01
DAV: 6 0.791816895128E+02 0.60904E-01 -0.19734E+01 3744 0.268E+00 0.931E+00
DAV: 7 0.797401457054E+02 0.55846E+00 -0.10389E+01 3852 0.189E+00 0.700E+00
DAV: 8 0.798041134732E+02 0.63968E-01 -0.46812E+00 3852 0.179E+00 0.517E+00
DAV: 9 0.797026422205E+02 -0.10147E+00 -0.49998E+00 3528 0.135E+00 0.562E+00
DAV: 10 0.799124359542E+02 0.20979E+00 -0.26076E+00 3420 0.962E-01 0.309E+00
DAV: 11 0.798513984790E+02 -0.61037E-01 -0.66754E-01 3348 0.646E-01 0.184E+00
DAV: 12 0.798156751129E+02 -0.35723E-01 -0.38702E-01 3384 0.453E-01 0.164E+00
DAV: 13 0.798127967761E+02 -0.28783E-02 -0.22700E-01 3132 0.325E-01 0.126E+00
DAV: 14 0.798074254133E+02 -0.53714E-02 -0.12787E-01 3672 0.277E-01 0.103E+00
DAV: 15 0.798037439836E+02 -0.36814E-02 -0.12552E-01 3132 0.209E-01 0.863E-01
DAV: 16 0.798042396074E+02 0.49562E-03 -0.49016E-02 2952 0.169E-01 0.557E-01
DAV: 17 0.798027987415E+02 -0.14409E-02 -0.28610E-02 3204 0.114E-01 0.434E-01
DAV: 18 0.798025158882E+02 -0.28285E-03 -0.13336E-02 3132 0.802E-02 0.239E-01
DAV: 19 0.798015077037E+02 -0.10082E-02 -0.43606E-03 2952 0.544E-02 0.155E-01
DAV: 20 0.798012381285E+02 -0.26958E-03 -0.19000E-03 3420 0.390E-02 0.118E-01
DAV: 21 0.798010845578E+02 -0.15357E-03 -0.11256E-03 3276 0.291E-02 0.863E-02
DAV: 22 0.798009147234E+02 -0.16983E-03 -0.59194E-04 3276 0.218E-02 0.577E-02
DAV: 23 0.798008368858E+02 -0.77838E-04 -0.28953E-04 2952 0.159E-02 0.395E-02
DAV: 24 0.798008015831E+02 -0.35303E-04 -0.15176E-04 2376 0.116E-02 0.267E-02
DAV: 25 0.798007773412E+02 -0.24242E-04 -0.53836E-05 2016 0.832E-03 0.160E-02
DAV: 26 0.798007620178E+02 -0.15323E-04 -0.31485E-05 1908 0.590E-03 0.117E-02
DAV: 27 0.798007564694E+02 -0.55484E-05 -0.14612E-05 1800 0.398E-03
3923 T= 65616. E= 0.10042970E+04 F= 0.79800756E+02 E0= 0.79848713E+02 EK= 0.92450E+03 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.133266851428E+03 0.53466E+02 -0.11839E+03 2808 0.533E+01 0.196E+01
DAV: 2 0.126680407767E+03 -0.65864E+01 -0.11667E+02 3168 0.124E+01 0.193E+01
DAV: 3 0.129186699906E+03 0.25063E+01 -0.91211E+01 3600 0.659E+00 0.132E+01
DAV: 4 0.129469764167E+03 0.28306E+00 -0.22141E+01 3708 0.461E+00 0.112E+01
DAV: 5 0.130724604461E+03 0.12548E+01 -0.14995E+01 3708 0.311E+00 0.762E+00
DAV: 6 0.130365225844E+03 -0.35938E+00 -0.12397E+01 3960 0.231E+00 0.848E+00
DAV: 7 0.130567809930E+03 0.20258E+00 -0.10475E+01 3924 0.188E+00 0.656E+00
DAV: 8 0.130915321059E+03 0.34751E+00 -0.35384E+00 3636 0.126E+00 0.388E+00
DAV: 9 0.130847918317E+03 -0.67403E-01 -0.17810E+00 2952 0.871E-01 0.375E+00
DAV: 10 0.130754229662E+03 -0.93689E-01 -0.25201E+00 3456 0.888E-01 0.442E+00
DAV: 11 0.130840883139E+03 0.86653E-01 -0.14072E+00 2952 0.702E-01 0.220E+00
DAV: 12 0.130775788646E+03 -0.65094E-01 -0.58293E-01 3276 0.506E-01 0.200E+00
DAV: 13 0.130779581679E+03 0.37930E-02 -0.36582E-01 3456 0.393E-01 0.171E+00
DAV: 14 0.130779234601E+03 -0.34708E-03 -0.18705E-01 3132 0.288E-01 0.109E+00
DAV: 15 0.130776738515E+03 -0.24961E-02 -0.82615E-02 3132 0.175E-01 0.576E-01
DAV: 16 0.130770875934E+03 -0.58626E-02 -0.22001E-02 3348 0.139E-01 0.362E-01
DAV: 17 0.130770006558E+03 -0.86938E-03 -0.10659E-02 3384 0.849E-02 0.227E-01
DAV: 18 0.130769206666E+03 -0.79989E-03 -0.40444E-03 2988 0.569E-02 0.168E-01
DAV: 19 0.130768840458E+03 -0.36621E-03 -0.34888E-03 3492 0.444E-02 0.151E-01
DAV: 20 0.130768715007E+03 -0.12545E-03 -0.18533E-03 3024 0.341E-02 0.129E-01
DAV: 21 0.130768715715E+03 0.70720E-06 -0.10741E-03 3060 0.249E-02 0.838E-02
DAV: 22 0.130768538710E+03 -0.17700E-03 -0.52752E-04 3060 0.202E-02 0.489E-02
DAV: 23 0.130768456509E+03 -0.82201E-04 -0.19919E-04 2772 0.137E-02 0.336E-02
DAV: 24 0.130768419888E+03 -0.36621E-04 -0.13945E-04 2376 0.101E-02 0.337E-02
DAV: 25 0.130768410161E+03 -0.97275E-05 -0.13156E-04 1944 0.810E-03 0.302E-02
DAV: 26 0.130768404434E+03 -0.57268E-05 -0.75921E-05 1872 0.647E-03
3924 T= 60092. E= 0.97743059E+03 F= 0.13076840E+03 E0= 0.13081033E+03 EK= 0.84666E+03 SP= 0.00E+00 SK= 0.00E+00
3925 T= 64754. E= 0.80633918E+03 F= -.10600773E+03 E0= -.10600773E+03 EK= 0.91235E+03 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.193698971023E+03 0.62931E+02 -0.32225E+03 2880 0.940E+01
DAV: 2 0.177002367422E+03 -0.16697E+02 -0.16151E+02 2880 0.169E+01
DAV: 3 0.176665165009E+03 -0.33720E+00 -0.33573E+00 2988 0.228E+00
DAV: 4 0.176652955145E+03 -0.12210E-01 -0.12209E-01 3312 0.408E-01 0.366E+01
DAV: 5 0.156066613297E+03 -0.20586E+02 -0.58657E+02 3600 0.151E+01 0.326E+01
DAV: 6 0.178495334617E+03 0.22429E+02 -0.14629E+02 3924 0.118E+01 0.232E+01
DAV: 7 0.184500378913E+03 0.60050E+01 -0.64134E+01 3384 0.726E+00 0.156E+01
DAV: 8 0.184456303261E+03 -0.44076E-01 -0.47156E+01 3312 0.594E+00 0.164E+01
DAV: 9 0.184825608779E+03 0.36931E+00 -0.46368E+01 3600 0.506E+00 0.137E+01
DAV: 10 0.185118112632E+03 0.29250E+00 -0.25788E+01 3276 0.361E+00 0.113E+01
DAV: 11 0.185538178821E+03 0.42007E+00 -0.14844E+01 3492 0.270E+00 0.918E+00
DAV: 12 0.185974069405E+03 0.43589E+00 -0.87498E+00 3528 0.188E+00 0.589E+00
DAV: 13 0.185729075110E+03 -0.24499E+00 -0.50292E+00 3456 0.152E+00 0.615E+00
DAV: 14 0.186020505562E+03 0.29143E+00 -0.14654E+00 2952 0.903E-01 0.270E+00
DAV: 15 0.185829543830E+03 -0.19096E+00 -0.14714E+00 3420 0.658E-01 0.388E+00
DAV: 16 0.185949630465E+03 0.12009E+00 -0.81332E-01 3744 0.566E-01 0.198E+00
DAV: 17 0.185894607198E+03 -0.55023E-01 -0.46542E-01 3240 0.443E-01 0.210E+00
DAV: 18 0.185925482723E+03 0.30876E-01 -0.27912E-01 3420 0.365E-01 0.116E+00
DAV: 19 0.185906210575E+03 -0.19272E-01 -0.17342E-01 3528 0.306E-01 0.122E+00
DAV: 20 0.185910900253E+03 0.46897E-02 -0.63698E-02 2916 0.198E-01 0.541E-01
DAV: 21 0.185904852878E+03 -0.60474E-02 -0.27901E-02 3204 0.119E-01 0.497E-01
DAV: 22 0.185903388926E+03 -0.14640E-02 -0.24891E-02 3132 0.107E-01 0.470E-01
DAV: 23 0.185903545505E+03 0.15658E-03 -0.14871E-02 3168 0.827E-02 0.293E-01
DAV: 24 0.185902308140E+03 -0.12374E-02 -0.10935E-02 3780 0.684E-02 0.290E-01
DAV: 25 0.185902094509E+03 -0.21363E-03 -0.50633E-03 2916 0.545E-02 0.133E-01
DAV: 26 0.185901660771E+03 -0.43374E-03 -0.18324E-03 3564 0.374E-02 0.130E-01
DAV: 27 0.185901602582E+03 -0.58189E-04 -0.10868E-03 3636 0.274E-02 0.641E-02
DAV: 28 0.185901403267E+03 -0.19931E-03 -0.58193E-04 3600 0.228E-02 0.660E-02
DAV: 29 0.185901321960E+03 -0.81307E-04 -0.25230E-04 3132 0.172E-02 0.409E-02
DAV: 30 0.185901268661E+03 -0.53299E-04 -0.94952E-05 2808 0.115E-02 0.210E-02
DAV: 31 0.185901239733E+03 -0.28928E-04 -0.58542E-05 2088 0.839E-03 0.179E-02
DAV: 32 0.185901220043E+03 -0.19690E-04 -0.28332E-05 1908 0.623E-03 0.112E-02
DAV: 33 0.185901211910E+03 -0.81323E-05 -0.14360E-05 1728 0.407E-03
3926 T= 63129. E= 0.10753526E+04 F= 0.18590121E+03 E0= 0.18597283E+03 EK= 0.88945E+03 SP= 0.00E+00 SK= 0.00E+00
3927 T= 67347. E= 0.83142048E+03 F= -.11746322E+03 E0= -.11746322E+03 EK= 0.94888E+03 SP= 0.00E+00 SK= 0.00E+00
3928 T= 77845. E= 0.95910442E+03 F= -.13769335E+03 E0= -.13769335E+03 EK= 0.10968E+04 SP= 0.00E+00 SK= 0.00E+00
3929 T= 78821. E= 0.97425721E+03 F= -.13628879E+03 E0= -.13628879E+03 EK= 0.11105E+04 SP= 0.00E+00 SK= 0.00E+00
3930 T= 72648. E= 0.88498011E+03 F= -.13858187E+03 E0= -.13858187E+03 EK= 0.10236E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.392460798963E+03 0.20656E+03 -0.14003E+04 2808 0.216E+02
DAV: 2 0.302822712258E+03 -0.89638E+02 -0.88789E+02 3276 0.443E+01
DAV: 3 0.301448745506E+03 -0.13740E+01 -0.13714E+01 2988 0.527E+00
DAV: 4 0.301411502956E+03 -0.37243E-01 -0.37229E-01 3060 0.828E-01 0.626E+01
DAV: 5 0.302283099363E+03 0.87160E+00 -0.43678E+02 3888 0.194E+01 0.429E+01
DAV: 6 0.318674970069E+03 0.16392E+02 -0.21890E+02 3744 0.156E+01 0.306E+01
DAV: 7 0.312863647650E+03 -0.58113E+01 -0.15704E+02 3456 0.124E+01 0.292E+01
DAV: 8 0.315518568414E+03 0.26549E+01 -0.17953E+02 3672 0.738E+00 0.167E+01
DAV: 9 0.318556012816E+03 0.30374E+01 -0.32080E+01 3348 0.519E+00 0.141E+01
DAV: 10 0.319592146798E+03 0.10361E+01 -0.19843E+01 3168 0.316E+00 0.937E+00
DAV: 11 0.319617160276E+03 0.25013E-01 -0.89806E+00 3420 0.245E+00 0.958E+00
DAV: 12 0.320248962869E+03 0.63180E+00 -0.77116E+00 3132 0.149E+00 0.648E+00
DAV: 13 0.320031940630E+03 -0.21702E+00 -0.60403E+00 3600 0.133E+00 0.680E+00
DAV: 14 0.320178408567E+03 0.14647E+00 -0.57205E+00 3312 0.123E+00 0.611E+00
DAV: 15 0.320134210886E+03 -0.44198E-01 -0.42251E+00 3168 0.956E-01 0.446E+00
DAV: 16 0.320180267666E+03 0.46057E-01 -0.23245E+00 3024 0.877E-01 0.329E+00
DAV: 17 0.320164974929E+03 -0.15293E-01 -0.13072E+00 3168 0.672E-01 0.283E+00
DAV: 18 0.320186295569E+03 0.21321E-01 -0.65809E-01 2952 0.446E-01 0.172E+00
DAV: 19 0.320162842763E+03 -0.23453E-01 -0.26342E-01 3204 0.338E-01 0.109E+00
DAV: 20 0.320151015625E+03 -0.11827E-01 -0.13575E-01 2880 0.225E-01 0.959E-01
DAV: 21 0.320153667654E+03 0.26520E-02 -0.85101E-02 2916 0.152E-01 0.712E-01
DAV: 22 0.320152243015E+03 -0.14246E-02 -0.36282E-02 2916 0.121E-01 0.402E-01
DAV: 23 0.320151079240E+03 -0.11638E-02 -0.15599E-02 3024 0.848E-02 0.256E-01
DAV: 24 0.320149615308E+03 -0.14639E-02 -0.73782E-03 2880 0.676E-02 0.233E-01
DAV: 25 0.320149682565E+03 0.67257E-04 -0.84300E-03 3276 0.520E-02 0.208E-01
DAV: 26 0.320149376531E+03 -0.30603E-03 -0.47339E-03 3096 0.426E-02 0.168E-01
DAV: 27 0.320149317913E+03 -0.58618E-04 -0.24328E-03 3240 0.326E-02 0.826E-02
DAV: 28 0.320149079897E+03 -0.23802E-03 -0.13097E-03 2772 0.219E-02 0.110E-01
DAV: 29 0.320149049428E+03 -0.30469E-04 -0.12997E-03 2736 0.161E-02 0.848E-02
DAV: 30 0.320149019661E+03 -0.29767E-04 -0.59557E-04 2592 0.136E-02 0.359E-02
DAV: 31 0.320148967073E+03 -0.52588E-04 -0.23023E-04 2268 0.101E-02 0.328E-02
DAV: 32 0.320148946096E+03 -0.20978E-04 -0.93778E-05 1980 0.878E-03 0.183E-02
DAV: 33 0.320148926192E+03 -0.19903E-04 -0.57938E-05 1908 0.663E-03 0.205E-02
DAV: 34 0.320148923536E+03 -0.26564E-05 -0.44270E-05 1836 0.522E-03
3931 T= 64747. E= 0.12323967E+04 F= 0.32014892E+03 E0= 0.32023073E+03 EK= 0.91225E+03 SP= 0.00E+00 SK= 0.00E+00
3932 T= 60147. E= 0.71750263E+03 F= -.12993106E+03 E0= -.12993106E+03 EK= 0.84743E+03 SP= 0.00E+00 SK= 0.00E+00
3933 T= 65240. E= 0.77404602E+03 F= -.14514256E+03 E0= -.14514256E+03 EK= 0.91919E+03 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.421936290419E+03 0.10179E+03 -0.70660E+03 2880 0.153E+02
DAV: 2 0.380800910284E+03 -0.41135E+02 -0.40333E+02 3276 0.272E+01
DAV: 3 0.380007878931E+03 -0.79303E+00 -0.79106E+00 3024 0.343E+00
DAV: 4 0.379979834862E+03 -0.28044E-01 -0.28037E-01 3204 0.578E-01 0.469E+01
DAV: 5 0.381186400358E+03 0.12066E+01 -0.29801E+02 3600 0.161E+01 0.315E+01
DAV: 6 0.389146078598E+03 0.79597E+01 -0.22574E+02 3672 0.128E+01 0.235E+01
DAV: 7 0.389801942751E+03 0.65586E+00 -0.98307E+01 3708 0.103E+01 0.203E+01
DAV: 8 0.391548397118E+03 0.17465E+01 -0.75535E+01 3312 0.696E+00 0.163E+01
DAV: 9 0.392635773828E+03 0.10874E+01 -0.59769E+01 3744 0.496E+00 0.971E+00
DAV: 10 0.393317123838E+03 0.68135E+00 -0.16104E+01 3168 0.281E+00 0.872E+00
DAV: 11 0.393515711733E+03 0.19859E+00 -0.11018E+01 3420 0.198E+00 0.634E+00
DAV: 12 0.393713937957E+03 0.19823E+00 -0.46954E+00 3420 0.128E+00 0.457E+00
DAV: 13 0.393813376990E+03 0.99439E-01 -0.21305E+00 3312 0.901E-01 0.302E+00
DAV: 14 0.393724509394E+03 -0.88868E-01 -0.16285E+00 3528 0.867E-01 0.297E+00
DAV: 15 0.393739407795E+03 0.14898E-01 -0.15552E+00 3384 0.690E-01 0.268E+00
DAV: 16 0.393766048448E+03 0.26641E-01 -0.65831E-01 3312 0.495E-01 0.134E+00
DAV: 17 0.393737322964E+03 -0.28725E-01 -0.38310E-01 2952 0.383E-01 0.156E+00
DAV: 18 0.393751300924E+03 0.13978E-01 -0.21389E-01 3384 0.265E-01 0.915E-01
DAV: 19 0.393746722593E+03 -0.45783E-02 -0.58726E-02 3168 0.177E-01 0.525E-01
DAV: 20 0.393743456384E+03 -0.32662E-02 -0.31322E-02 3276 0.129E-01 0.421E-01
DAV: 21 0.393742038434E+03 -0.14179E-02 -0.17190E-02 3024 0.965E-02 0.248E-01
DAV: 22 0.393739671803E+03 -0.23666E-02 -0.10094E-02 3204 0.715E-02 0.258E-01
DAV: 23 0.393739209183E+03 -0.46262E-03 -0.51513E-03 2880 0.499E-02 0.137E-01
DAV: 24 0.393738480902E+03 -0.72828E-03 -0.23647E-03 2952 0.361E-02 0.945E-02
DAV: 25 0.393738098716E+03 -0.38219E-03 -0.10606E-03 2952 0.272E-02 0.669E-02
DAV: 26 0.393737874558E+03 -0.22416E-03 -0.84824E-04 3096 0.210E-02 0.606E-02
DAV: 27 0.393737779837E+03 -0.94721E-04 -0.42047E-04 2988 0.172E-02 0.344E-02
DAV: 28 0.393737698446E+03 -0.81391E-04 -0.25145E-04 2628 0.129E-02 0.295E-02
DAV: 29 0.393737676286E+03 -0.22160E-04 -0.13314E-04 2304 0.880E-03 0.184E-02
DAV: 30 0.393737662841E+03 -0.13445E-04 -0.58740E-05 1872 0.608E-03 0.141E-02
DAV: 31 0.393737653118E+03 -0.97227E-05 -0.23562E-05 1800 0.435E-03
3934 T= 66518. E= 0.13309394E+04 F= 0.39373765E+03 E0= 0.39379693E+03 EK= 0.93720E+03 SP= 0.00E+00 SK= 0.00E+00
3935 T= 59073. E= 0.70090594E+03 F= -.13139616E+03 E0= -.13139616E+03 EK= 0.83230E+03 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.492365862710E+03 0.98628E+02 -0.37910E+03 3132 0.109E+02
DAV: 2 0.470462576238E+03 -0.21903E+02 -0.21157E+02 3204 0.197E+01
DAV: 3 0.470045787867E+03 -0.41679E+00 -0.41613E+00 2808 0.250E+00
DAV: 4 0.470027534934E+03 -0.18253E-01 -0.18249E-01 3312 0.449E-01 0.438E+01
DAV: 5 0.471217474939E+03 0.11899E+01 -0.28233E+02 3600 0.146E+01 0.289E+01
DAV: 6 0.482144898478E+03 0.10927E+02 -0.12512E+02 4176 0.121E+01 0.208E+01
DAV: 7 0.480024101932E+03 -0.21208E+01 -0.13115E+02 3384 0.885E+00 0.223E+01
DAV: 8 0.485804255230E+03 0.57802E+01 -0.79728E+01 4068 0.606E+00 0.125E+01
DAV: 9 0.485044808998E+03 -0.75945E+00 -0.34323E+01 3384 0.372E+00 0.124E+01
DAV: 10 0.485958293640E+03 0.91348E+00 -0.18317E+01 3204 0.240E+00 0.922E+00
DAV: 11 0.486336287658E+03 0.37799E+00 -0.82137E+00 3312 0.174E+00 0.583E+00
DAV: 12 0.486114952065E+03 -0.22134E+00 -0.58918E+00 3600 0.148E+00 0.522E+00
DAV: 13 0.486114563890E+03 -0.38817E-03 -0.55263E+00 3564 0.106E+00 0.624E+00
DAV: 14 0.486343517225E+03 0.22895E+00 -0.33902E+00 2988 0.846E-01 0.400E+00
DAV: 15 0.486251244269E+03 -0.92273E-01 -0.16760E+00 2916 0.673E-01 0.302E+00
DAV: 16 0.486216051216E+03 -0.35193E-01 -0.94710E-01 2880 0.473E-01 0.230E+00
DAV: 17 0.486214621174E+03 -0.14300E-02 -0.57170E-01 2988 0.404E-01 0.215E+00
DAV: 18 0.486221632743E+03 0.70116E-02 -0.40399E-01 2916 0.230E-01 0.140E+00
DAV: 19 0.486212509629E+03 -0.91231E-02 -0.14885E-01 3024 0.232E-01 0.769E-01
DAV: 20 0.486210488127E+03 -0.20215E-02 -0.60582E-02 3420 0.161E-01 0.554E-01
DAV: 21 0.486210831427E+03 0.34330E-03 -0.35809E-02 2952 0.110E-01 0.410E-01
DAV: 22 0.486209882757E+03 -0.94867E-03 -0.15645E-02 2916 0.789E-02 0.265E-01
DAV: 23 0.486209173561E+03 -0.70920E-03 -0.94604E-03 2916 0.523E-02 0.240E-01
DAV: 24 0.486208961355E+03 -0.21221E-03 -0.56840E-03 2952 0.423E-02 0.157E-01
DAV: 25 0.486208646340E+03 -0.31501E-03 -0.30478E-03 3024 0.351E-02 0.124E-01
DAV: 26 0.486208427070E+03 -0.21927E-03 -0.13332E-03 2916 0.267E-02 0.597E-02
DAV: 27 0.486208232800E+03 -0.19427E-03 -0.65105E-04 3096 0.192E-02 0.616E-02
DAV: 28 0.486208183241E+03 -0.49559E-04 -0.33724E-04 2916 0.135E-02 0.346E-02
DAV: 29 0.486208133693E+03 -0.49547E-04 -0.14028E-04 2196 0.984E-03 0.307E-02
DAV: 30 0.486208109010E+03 -0.24683E-04 -0.78725E-05 2088 0.711E-03 0.203E-02
DAV: 31 0.486208100118E+03 -0.88919E-05 -0.47883E-05 1728 0.525E-03
3936 T= 58085. E= 0.13045977E+04 F= 0.48620810E+03 E0= 0.48630713E+03 EK= 0.81839E+03 SP= 0.00E+00 SK= 0.00E+00
3937 T= 66165. E= 0.81056559E+03 F= -.12165821E+03 E0= -.12165821E+03 EK= 0.93222E+03 SP= 0.00E+00 SK= 0.00E+00
3938 T= 61780. E= 0.74430095E+03 F= -.12614845E+03 E0= -.12614845E+03 EK= 0.87045E+03 SP= 0.00E+00 SK= 0.00E+00
3939 T= 60236. E= 0.73141929E+03 F= -.11726907E+03 E0= -.11726907E+03 EK= 0.84869E+03 SP= 0.00E+00 SK= 0.00E+00
3940 T= 56224. E= 0.61294897E+03 F= -.17921293E+03 E0= -.17921293E+03 EK= 0.79216E+03 SP= 0.00E+00 SK= 0.00E+00
3941 T= 51829. E= 0.56113573E+03 F= -.16910236E+03 E0= -.16910236E+03 EK= 0.73024E+03 SP= 0.00E+00 SK= 0.00E+00
3942 T= ****** E= 0.14822082E+04 F= -.69458657E+02 E0= -.69458657E+02 EK= 0.15517E+04 SP= 0.00E+00 SK= 0.00E+00
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N E dE d eps ncg rms rms(c)
DAV: 1 0.101321841164E+04 0.52701E+03 -0.32379E+04 2628 0.327E+02
DAV: 2 0.689492374422E+03 -0.32373E+03 -0.31071E+03 3600 0.828E+01
DAV: 3 0.681585913478E+03 -0.79065E+01 -0.78203E+01 3132 0.117E+01
DAV: 4 0.681447548312E+03 -0.13837E+00 -0.13825E+00 3348 0.151E+00 0.459E+02
DAV: 5 0.719551153970E+03 0.38104E+02 -0.65846E+02 3492 0.272E+01 0.248E+02
DAV: 6 0.549556200331E+03 -0.16999E+03 -0.10941E+03 4320 0.434E+01 0.171E+02
DAV: 7 0.723235717245E+03 0.17368E+03 -0.11288E+03 3600 0.281E+01 0.337E+01
DAV: 8 0.727244197812E+03 0.40085E+01 -0.23578E+02 3312 0.153E+01 0.708E+01
DAV: 9 0.731067758547E+03 0.38236E+01 -0.27828E+01 3168 0.562E+00 0.600E+01
DAV: 10 0.728865112937E+03 -0.22026E+01 -0.39696E+01 3492 0.473E+00 0.525E+01
DAV: 11 0.728400733799E+03 -0.46438E+00 -0.59882E+01 4104 0.472E+00 0.338E+01
DAV: 12 0.727990245090E+03 -0.41049E+00 -0.26034E+01 2952 0.343E+00 0.158E+01
DAV: 13 0.729259466865E+03 0.12692E+01 -0.25658E+01 3924 0.266E+00 0.549E+01
DAV: 14 0.729904820681E+03 0.64535E+00 -0.37267E+00 3528 0.173E+00 0.422E+01
DAV: 15 0.730122442528E+03 0.21762E+00 -0.66737E+00 3420 0.106E+00 0.364E+01
DAV: 16 0.729982495089E+03 -0.13995E+00 -0.77601E+00 3924 0.172E+00 0.115E+01
DAV: 17 0.730546612283E+03 0.56412E+00 -0.39257E+00 3168 0.128E+00 0.163E+01
DAV: 18 0.730461024335E+03 -0.85588E-01 -0.29254E+00 3816 0.113E+00 0.245E+01
DAV: 19 0.730280059017E+03 -0.18097E+00 -0.27241E+00 2880 0.879E-01 0.196E+01
DAV: 20 0.730327646527E+03 0.47588E-01 -0.15725E+00 2916 0.601E-01 0.131E+01
DAV: 21 0.730354088401E+03 0.26442E-01 -0.73441E-01 2952 0.512E-01 0.242E+00
DAV: 22 0.730332812005E+03 -0.21276E-01 -0.49160E-01 3168 0.438E-01 0.238E+01
DAV: 23 0.730345775930E+03 0.12964E-01 -0.27718E-01 3204 0.323E-01 0.228E+01
DAV: 24 0.730322369646E+03 -0.23406E-01 -0.12384E-01 3024 0.239E-01 0.209E+01
DAV: 25 0.730329841257E+03 0.74716E-02 -0.55246E-02 3132 0.170E-01 0.141E+01
DAV: 26 0.730325924484E+03 -0.39168E-02 -0.80365E-02 3240 0.172E-01 0.199E+00
DAV: 27 0.730321096240E+03 -0.48282E-02 -0.52574E-02 2844 0.151E-01 0.378E+00
DAV: 28 0.730318534788E+03 -0.25615E-02 -0.18139E-02 3096 0.103E-01 0.463E+00
DAV: 29 0.730317957640E+03 -0.57715E-03 -0.84664E-03 3528 0.715E-02 0.360E+00
DAV: 30 0.730317609357E+03 -0.34828E-03 -0.57885E-03 3024 0.521E-02 0.160E+00
DAV: 31 0.730317285384E+03 -0.32397E-03 -0.27746E-03 3276 0.391E-02 0.771E-01
DAV: 32 0.730316903583E+03 -0.38180E-03 -0.11635E-03 3168 0.314E-02 0.705E-01
DAV: 33 0.730316712300E+03 -0.19128E-03 -0.10613E-03 3204 0.253E-02 0.413E-01
DAV: 34 0.730316677228E+03 -0.35072E-04 -0.80790E-04 3024 0.173E-02 0.527E-01
DAV: 35 0.730316650821E+03 -0.26407E-04 -0.25238E-04 2880 0.132E-02 0.446E-01
DAV: 36 0.730316587635E+03 -0.63186E-04 -0.14290E-04 2628 0.106E-02 0.349E-01
DAV: 37 0.730316575041E+03 -0.12594E-04 -0.10711E-04 2160 0.809E-03 0.932E-02
DAV: 38 0.730316555279E+03 -0.19762E-04 -0.39704E-05 2052 0.609E-03 0.970E-02
DAV: 39 0.730316550835E+03 -0.44438E-05 -0.10490E-05 1728 0.360E-03
3945 T= ****** E= 0.37329260E+04 F= 0.73031655E+03 E0= 0.73038637E+03 EK= 0.30026E+04 SP= 0.00E+00 SK= 0.00E+00
3946 T= ****** E= 0.32524926E+04 F= -.75343424E+02 E0= -.75343424E+02 EK= 0.33278E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.683993808441E+03 -0.46323E+02 -0.73543E+03 2880 0.136E+02
DAV: 2 0.648578291402E+03 -0.35416E+02 -0.33089E+02 2988 0.249E+01
DAV: 3 0.647154090377E+03 -0.14242E+01 -0.13949E+01 2880 0.368E+00
DAV: 4 0.647111172316E+03 -0.42918E-01 -0.42823E-01 3312 0.650E-01 0.364E+02
DAV: 5 0.653241644448E+03 0.61305E+01 -0.32681E+02 3456 0.129E+01 0.218E+02
DAV: 6 0.528385682862E+03 -0.12486E+03 -0.89653E+02 4284 0.338E+01 0.599E+01
DAV: 7 0.643861058639E+03 0.11548E+03 -0.75124E+02 3996 0.232E+01 0.268E+01
DAV: 8 0.657036326580E+03 0.13175E+02 -0.13472E+02 3384 0.124E+01 0.173E+01
DAV: 9 0.661229746006E+03 0.41934E+01 -0.27367E+01 3096 0.494E+00 0.126E+01
DAV: 10 0.663251627763E+03 0.20219E+01 -0.11252E+01 3312 0.267E+00 0.973E+00
DAV: 11 0.663320197768E+03 0.68570E-01 -0.13842E+01 3564 0.235E+00 0.851E+00
DAV: 12 0.663630155048E+03 0.30996E+00 -0.10476E+01 3564 0.181E+00 0.727E+00
DAV: 13 0.663346836569E+03 -0.28332E+00 -0.90385E+00 3456 0.158E+00 0.736E+00
DAV: 14 0.663783681883E+03 0.43685E+00 -0.41926E+00 3024 0.119E+00 0.421E+00
DAV: 15 0.663590136576E+03 -0.19355E+00 -0.32217E+00 3240 0.976E-01 0.381E+00
DAV: 16 0.663659369544E+03 0.69233E-01 -0.13341E+00 3060 0.742E-01 0.291E+00
DAV: 17 0.663655881974E+03 -0.34876E-02 -0.99850E-01 3060 0.526E-01 0.188E+00
DAV: 18 0.663631899344E+03 -0.23983E-01 -0.43339E-01 3348 0.383E-01 0.156E+00
DAV: 19 0.663642588584E+03 0.10689E-01 -0.20041E-01 3024 0.314E-01 0.977E-01
DAV: 20 0.663636092074E+03 -0.64965E-02 -0.86633E-02 3060 0.227E-01 0.685E-01
DAV: 21 0.663633857040E+03 -0.22350E-02 -0.44854E-02 3312 0.152E-01 0.447E-01
DAV: 22 0.663632372298E+03 -0.14847E-02 -0.25753E-02 3132 0.940E-02 0.314E-01
DAV: 23 0.663631917473E+03 -0.45482E-03 -0.10110E-02 3312 0.630E-02 0.259E-01
DAV: 24 0.663631974526E+03 0.57053E-04 -0.59880E-03 3024 0.468E-02 0.134E-01
DAV: 25 0.663631670793E+03 -0.30373E-03 -0.27447E-03 3132 0.327E-02 0.105E-01
DAV: 26 0.663631478210E+03 -0.19258E-03 -0.11745E-03 2916 0.244E-02 0.634E-02
DAV: 27 0.663631396313E+03 -0.81897E-04 -0.67798E-04 3276 0.198E-02 0.572E-02
DAV: 28 0.663631335377E+03 -0.60935E-04 -0.49965E-04 3024 0.146E-02 0.514E-02
DAV: 29 0.663631282051E+03 -0.53327E-04 -0.34784E-04 3096 0.123E-02 0.375E-02
DAV: 30 0.663631253352E+03 -0.28699E-04 -0.12041E-04 2052 0.833E-03 0.191E-02
DAV: 31 0.663631236502E+03 -0.16850E-04 -0.56975E-05 2016 0.583E-03 0.137E-02
DAV: 32 0.663631227466E+03 -0.90365E-05 -0.21526E-05 1728 0.422E-03
3947 T= ****** E= 0.34839987E+04 F= 0.66363123E+03 E0= 0.66366459E+03 EK= 0.28204E+04 SP= 0.00E+00 SK= 0.00E+00
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N E dE d eps ncg rms rms(c)
DAV: 1 0.724786633351E+03 0.61155E+02 -0.55598E+03 2664 0.122E+02
DAV: 2 0.687149547687E+03 -0.37637E+02 -0.35036E+02 3564 0.228E+01
DAV: 3 0.686120902665E+03 -0.10286E+01 -0.10219E+01 2988 0.306E+00
DAV: 4 0.686094028977E+03 -0.26874E-01 -0.26866E-01 3312 0.502E-01 0.408E+01
DAV: 5 0.695095229224E+03 0.90012E+01 -0.13847E+02 3456 0.125E+01 0.281E+01
DAV: 6 0.698226792599E+03 0.31316E+01 -0.12471E+02 4212 0.115E+01 0.199E+01
DAV: 7 0.694828383484E+03 -0.33984E+01 -0.85757E+01 3528 0.731E+00 0.164E+01
DAV: 8 0.699827576134E+03 0.49992E+01 -0.36605E+01 3384 0.460E+00 0.995E+00
DAV: 9 0.700531449411E+03 0.70387E+00 -0.18745E+01 3024 0.301E+00 0.758E+00
DAV: 10 0.700516981743E+03 -0.14468E-01 -0.14487E+01 3168 0.239E+00 0.671E+00
DAV: 11 0.700704878993E+03 0.18790E+00 -0.80104E+00 3312 0.155E+00 0.493E+00
DAV: 12 0.700749545839E+03 0.44667E-01 -0.24369E+00 3348 0.984E-01 0.407E+00
DAV: 13 0.700799734129E+03 0.50188E-01 -0.26625E+00 3204 0.774E-01 0.292E+00
DAV: 14 0.700736654870E+03 -0.63079E-01 -0.16774E+00 2880 0.643E-01 0.291E+00
DAV: 15 0.700777381218E+03 0.40726E-01 -0.14105E+00 2916 0.609E-01 0.203E+00
DAV: 16 0.700754430404E+03 -0.22951E-01 -0.54236E-01 2880 0.483E-01 0.155E+00
DAV: 17 0.700760027165E+03 0.55968E-02 -0.30449E-01 2880 0.337E-01 0.949E-01
DAV: 18 0.700752959259E+03 -0.70679E-02 -0.11700E-01 3024 0.210E-01 0.681E-01
DAV: 19 0.700754638795E+03 0.16795E-02 -0.53585E-02 3060 0.143E-01 0.394E-01
DAV: 20 0.700751128988E+03 -0.35098E-02 -0.21175E-02 3024 0.102E-01 0.269E-01
DAV: 21 0.700750752321E+03 -0.37667E-03 -0.94863E-03 2988 0.688E-02 0.184E-01
DAV: 22 0.700750204860E+03 -0.54746E-03 -0.54005E-03 2952 0.509E-02 0.161E-01
DAV: 23 0.700749999366E+03 -0.20549E-03 -0.38644E-03 3168 0.368E-02 0.118E-01
DAV: 24 0.700749791722E+03 -0.20764E-03 -0.17725E-03 3060 0.289E-02 0.869E-02
DAV: 25 0.700749642917E+03 -0.14881E-03 -0.94963E-04 3204 0.217E-02 0.675E-02
DAV: 26 0.700749574032E+03 -0.68884E-04 -0.54887E-04 3204 0.177E-02 0.406E-02
DAV: 27 0.700749491991E+03 -0.82041E-04 -0.21048E-04 2808 0.128E-02 0.241E-02
DAV: 28 0.700749461638E+03 -0.30353E-04 -0.91950E-05 2304 0.795E-03 0.171E-02
DAV: 29 0.700749447103E+03 -0.14535E-04 -0.75442E-05 1800 0.577E-03 0.253E-02
DAV: 30 0.700749448209E+03 0.11059E-05 -0.57201E-05 2016 0.480E-03
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N E dE d eps ncg rms rms(c)
DAV: 1 0.728001138917E+03 0.27252E+02 -0.18861E+03 2592 0.675E+01 0.260E+01
DAV: 2 0.715643253137E+03 -0.12358E+02 -0.20724E+02 3024 0.141E+01 0.191E+01
DAV: 3 0.720671651504E+03 0.50284E+01 -0.90169E+01 3240 0.797E+00 0.170E+01
DAV: 4 0.721487095227E+03 0.81544E+00 -0.10671E+02 3492 0.600E+00 0.120E+01
DAV: 5 0.722022192177E+03 0.53510E+00 -0.29615E+01 3672 0.410E+00 0.978E+00
DAV: 6 0.722800673957E+03 0.77848E+00 -0.21400E+01 3780 0.289E+00 0.718E+00
DAV: 7 0.722670021161E+03 -0.13065E+00 -0.14562E+01 3456 0.212E+00 0.759E+00
DAV: 8 0.723119678964E+03 0.44966E+00 -0.10200E+01 3420 0.164E+00 0.431E+00
DAV: 9 0.723062037867E+03 -0.57641E-01 -0.26420E+00 3132 0.108E+00 0.278E+00
DAV: 10 0.723006935542E+03 -0.55102E-01 -0.17084E+00 3348 0.724E-01 0.239E+00
DAV: 11 0.723021900981E+03 0.14965E-01 -0.96070E-01 2880 0.527E-01 0.166E+00
DAV: 12 0.723011527605E+03 -0.10373E-01 -0.51754E-01 2916 0.345E-01 0.119E+00
DAV: 13 0.723015793200E+03 0.42656E-02 -0.22902E-01 3096 0.254E-01 0.641E-01
DAV: 14 0.723007647500E+03 -0.81457E-02 -0.74372E-02 3240 0.178E-01 0.502E-01
DAV: 15 0.723008186526E+03 0.53903E-03 -0.52450E-02 3168 0.124E-01 0.399E-01
DAV: 16 0.723008280328E+03 0.93802E-04 -0.20614E-02 2988 0.842E-02 0.266E-01
DAV: 17 0.723007949030E+03 -0.33130E-03 -0.10160E-02 3024 0.598E-02 0.182E-01
DAV: 18 0.723007479743E+03 -0.46929E-03 -0.72630E-03 2916 0.467E-02 0.203E-01
DAV: 19 0.723007419442E+03 -0.60301E-04 -0.41896E-03 3060 0.298E-02 0.132E-01
DAV: 20 0.723007342065E+03 -0.77377E-04 -0.21330E-03 3528 0.268E-02 0.770E-02
DAV: 21 0.723007250368E+03 -0.91697E-04 -0.91438E-04 2916 0.210E-02 0.521E-02
DAV: 22 0.723007176059E+03 -0.74309E-04 -0.41928E-04 2916 0.150E-02 0.335E-02
DAV: 23 0.723007123000E+03 -0.53059E-04 -0.23282E-04 2088 0.111E-02 0.340E-02
DAV: 24 0.723007110441E+03 -0.12559E-04 -0.11852E-04 1872 0.804E-03 0.181E-02
DAV: 25 0.723007094029E+03 -0.16413E-04 -0.59847E-05 1872 0.647E-03 0.130E-02
DAV: 26 0.723007088110E+03 -0.59188E-05 -0.26035E-05 1728 0.433E-03
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3954 T= 86004. E= 0.11629137E+04 F= -.48837024E+02 E0= -.48837024E+02 EK= 0.12118E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.109046900917E+04 0.36746E+03 -0.14467E+04 2844 0.213E+02
DAV: 2 0.981184720694E+03 -0.10928E+03 -0.10405E+03 3168 0.476E+01
DAV: 3 0.976139453509E+03 -0.50453E+01 -0.48964E+01 3312 0.757E+00
DAV: 4 0.976032902757E+03 -0.10655E+00 -0.10625E+00 3276 0.112E+00 0.405E+02
DAV: 5 0.100370353304E+04 0.27671E+02 -0.25228E+02 3780 0.197E+01 0.100E+02
DAV: 6 0.961828715815E+03 -0.41875E+02 -0.61960E+02 3744 0.261E+01 0.147E+02
DAV: 7 0.986834115941E+03 0.25005E+02 -0.24692E+02 3384 0.153E+01 0.100E+02
DAV: 8 0.996274539113E+03 0.94404E+01 -0.19770E+02 3132 0.828E+00 0.709E+01
DAV: 9 0.100405538176E+04 0.77808E+01 -0.58700E+01 3420 0.674E+00 0.357E+01
DAV: 10 0.100840876359E+04 0.43534E+01 -0.45169E+01 3132 0.523E+00 0.315E+01
DAV: 11 0.100974767451E+04 0.13389E+01 -0.28644E+01 3348 0.283E+00 0.175E+01
DAV: 12 0.101065111747E+04 0.90344E+00 -0.19302E+01 3276 0.227E+00 0.113E+01
DAV: 13 0.100832607178E+04 -0.23250E+01 -0.33745E+01 3168 0.257E+00 0.151E+01
DAV: 14 0.101095012261E+04 0.26241E+01 -0.12386E+01 3528 0.214E+00 0.766E+00
DAV: 15 0.101031299912E+04 -0.63712E+00 -0.14653E+01 3492 0.190E+00 0.958E+00
DAV: 16 0.101078199212E+04 0.46899E+00 -0.29939E+00 2988 0.123E+00 0.955E+00
DAV: 17 0.101082594531E+04 0.43953E-01 -0.17206E+00 2880 0.652E-01 0.662E+00
DAV: 18 0.101080129264E+04 -0.24653E-01 -0.12099E+00 3276 0.455E-01 0.420E+00
DAV: 19 0.101082752357E+04 0.26231E-01 -0.67557E-01 3240 0.444E-01 0.222E+00
DAV: 20 0.101079575352E+04 -0.31770E-01 -0.66896E-01 3132 0.366E-01 0.272E+00
DAV: 21 0.101083949143E+04 0.43738E-01 -0.62901E-01 3060 0.342E-01 0.242E+00
DAV: 22 0.101081312198E+04 -0.26369E-01 -0.35804E-01 3024 0.318E-01 0.216E+00
DAV: 23 0.101083180009E+04 0.18678E-01 -0.21834E-01 3096 0.231E-01 0.158E+00
DAV: 24 0.101082423082E+04 -0.75693E-02 -0.10062E-01 2844 0.153E-01 0.854E-01
DAV: 25 0.101081929660E+04 -0.49342E-02 -0.60447E-02 3348 0.130E-01 0.878E-01
DAV: 26 0.101081872251E+04 -0.57409E-03 -0.69422E-02 2844 0.991E-02 0.722E-01
DAV: 27 0.101081899438E+04 0.27187E-03 -0.20153E-02 2844 0.692E-02 0.544E-01
DAV: 28 0.101081775761E+04 -0.12368E-02 -0.63715E-03 2880 0.518E-02 0.368E-01
DAV: 29 0.101081717889E+04 -0.57872E-03 -0.40722E-03 2880 0.362E-02 0.248E-01
DAV: 30 0.101081685712E+04 -0.32177E-03 -0.31764E-03 2916 0.317E-02 0.175E-01
DAV: 31 0.101081656527E+04 -0.29185E-03 -0.30818E-03 2952 0.263E-02 0.171E-01
DAV: 32 0.101081655063E+04 -0.14643E-04 -0.21926E-03 2952 0.207E-02 0.195E-01
DAV: 33 0.101081655710E+04 0.64700E-05 -0.43949E-04 2772 0.134E-02 0.112E-01
DAV: 34 0.101081649589E+04 -0.61210E-04 -0.27240E-04 2592 0.963E-03 0.552E-02
DAV: 35 0.101081646089E+04 -0.35003E-04 -0.18432E-04 2160 0.810E-03 0.570E-02
DAV: 36 0.101081646036E+04 -0.52294E-06 -0.11387E-04 1872 0.676E-03 0.236E-02
DAV: 37 0.101081642990E+04 -0.30465E-04 -0.73256E-05 1980 0.600E-03 0.454E-02
DAV: 38 0.101081642884E+04 -0.10637E-05 -0.31907E-05 1728 0.380E-03
3955 T= ****** E= 0.70546885E+04 F= 0.10108164E+04 E0= 0.10109012E+04 EK= 0.60439E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.849916042593E+03 -0.16090E+03 -0.21052E+03 2592 0.690E+01 0.281E+02
DAV: 2 0.831139996734E+03 -0.18776E+02 -0.29392E+02 2952 0.163E+01 0.173E+02
DAV: 3 0.657232570971E+03 -0.17391E+03 -0.12105E+03 4176 0.321E+01 0.616E+01
DAV: 4 0.816688552932E+03 0.15946E+03 -0.62506E+02 4032 0.255E+01 0.302E+01
DAV: 5 0.832961479364E+03 0.16273E+02 -0.24866E+02 3420 0.131E+01 0.180E+01
DAV: 6 0.836682865864E+03 0.37214E+01 -0.66409E+01 3204 0.610E+00 0.142E+01
DAV: 7 0.839545418691E+03 0.28626E+01 -0.14771E+01 3204 0.311E+00 0.947E+00
DAV: 8 0.840066364968E+03 0.52095E+00 -0.10297E+01 3168 0.168E+00 0.810E+00
DAV: 9 0.840435243073E+03 0.36888E+00 -0.10268E+01 3528 0.160E+00 0.978E+00
DAV: 10 0.840552262740E+03 0.11702E+00 -0.12136E+01 3528 0.155E+00 0.672E+00
DAV: 11 0.841015526645E+03 0.46326E+00 -0.21023E+00 3204 0.113E+00 0.376E+00
DAV: 12 0.840821754922E+03 -0.19377E+00 -0.21416E+00 3168 0.900E-01 0.370E+00
DAV: 13 0.840811854796E+03 -0.99001E-02 -0.18944E+00 3276 0.676E-01 0.335E+00
DAV: 14 0.840728929186E+03 -0.82926E-01 -0.25835E+00 3456 0.784E-01 0.440E+00
DAV: 15 0.840849618818E+03 0.12069E+00 -0.19176E+00 2880 0.603E-01 0.341E+00
DAV: 16 0.840820846778E+03 -0.28772E-01 -0.10231E+00 2880 0.516E-01 0.180E+00
DAV: 17 0.840794916542E+03 -0.25930E-01 -0.29837E-01 2880 0.340E-01 0.111E+00
DAV: 18 0.840797402691E+03 0.24861E-02 -0.11108E-01 2880 0.185E-01 0.667E-01
DAV: 19 0.840791822215E+03 -0.55805E-02 -0.60742E-02 2988 0.136E-01 0.457E-01
DAV: 20 0.840787944515E+03 -0.38777E-02 -0.28034E-02 2880 0.105E-01 0.403E-01
DAV: 21 0.840788881046E+03 0.93653E-03 -0.18753E-02 3168 0.800E-02 0.202E-01
DAV: 22 0.840788217294E+03 -0.66375E-03 -0.54186E-03 2916 0.539E-02 0.112E-01
DAV: 23 0.840788020129E+03 -0.19717E-03 -0.23092E-03 3456 0.336E-02 0.993E-02
DAV: 24 0.840787896385E+03 -0.12374E-03 -0.16335E-03 3348 0.264E-02 0.739E-02
DAV: 25 0.840787728724E+03 -0.16766E-03 -0.89152E-04 3096 0.229E-02 0.646E-02
DAV: 26 0.840787683596E+03 -0.45128E-04 -0.58411E-04 3384 0.181E-02 0.441E-02
DAV: 27 0.840787612218E+03 -0.71378E-04 -0.37671E-04 2952 0.151E-02 0.359E-02
DAV: 28 0.840787556627E+03 -0.55591E-04 -0.42301E-04 2700 0.127E-02 0.587E-02
DAV: 29 0.840787591089E+03 0.34462E-04 -0.23485E-04 2304 0.957E-03 0.198E-02
DAV: 30 0.840787551648E+03 -0.39442E-04 -0.91625E-05 2160 0.750E-03 0.306E-02
DAV: 31 0.840787554046E+03 0.23987E-05 -0.68036E-05 2160 0.523E-03
3956 T= ****** E= 0.19754302E+05 F= 0.84078755E+03 E0= 0.84086501E+03 EK= 0.18914E+05 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.882162743950E+03 0.41375E+02 -0.18207E+03 2736 0.641E+01 0.332E+01
DAV: 2 0.870987811827E+03 -0.11175E+02 -0.26182E+02 3204 0.151E+01 0.241E+01
DAV: 3 0.873050740598E+03 0.20629E+01 -0.18287E+02 3024 0.819E+00 0.181E+01
DAV: 4 0.874239329561E+03 0.11886E+01 -0.73637E+01 3744 0.696E+00 0.155E+01
DAV: 5 0.877522543759E+03 0.32832E+01 -0.55833E+01 3276 0.482E+00 0.123E+01
DAV: 6 0.878515809001E+03 0.99327E+00 -0.47247E+01 3888 0.423E+00 0.843E+00
DAV: 7 0.877904882428E+03 -0.61093E+00 -0.25749E+01 3024 0.261E+00 0.118E+01
DAV: 8 0.879312439672E+03 0.14076E+01 -0.22434E+01 3276 0.191E+00 0.493E+00
DAV: 9 0.879264253497E+03 -0.48186E-01 -0.69272E+00 3204 0.136E+00 0.530E+00
DAV: 10 0.879390536633E+03 0.12628E+00 -0.48800E+00 3060 0.102E+00 0.390E+00
DAV: 11 0.879409328549E+03 0.18792E-01 -0.11961E+00 2880 0.665E-01 0.236E+00
DAV: 12 0.879389884988E+03 -0.19444E-01 -0.68912E-01 3060 0.471E-01 0.178E+00
DAV: 13 0.879386551015E+03 -0.33340E-02 -0.53176E-01 3096 0.352E-01 0.147E+00
DAV: 14 0.879387441913E+03 0.89090E-03 -0.27649E-01 3384 0.303E-01 0.117E+00
DAV: 15 0.879394706962E+03 0.72650E-02 -0.13077E-01 2988 0.212E-01 0.476E-01
DAV: 16 0.879390175244E+03 -0.45317E-02 -0.36605E-02 3456 0.150E-01 0.362E-01
DAV: 17 0.879388986077E+03 -0.11892E-02 -0.18488E-02 3168 0.932E-02 0.273E-01
DAV: 18 0.879387743958E+03 -0.12421E-02 -0.16514E-02 3024 0.652E-02 0.266E-01
DAV: 19 0.879387670570E+03 -0.73388E-04 -0.12152E-02 2880 0.470E-02 0.195E-01
DAV: 20 0.879387272942E+03 -0.39763E-03 -0.46046E-03 3096 0.391E-02 0.110E-01
DAV: 21 0.879386902013E+03 -0.37093E-03 -0.17776E-03 3096 0.317E-02 0.683E-02
DAV: 22 0.879386553779E+03 -0.34823E-03 -0.93854E-04 3024 0.244E-02 0.611E-02
DAV: 23 0.879386465428E+03 -0.88351E-04 -0.55710E-04 3060 0.165E-02 0.310E-02
DAV: 24 0.879386340937E+03 -0.12449E-03 -0.18147E-04 2880 0.122E-02 0.264E-02
DAV: 25 0.879386295881E+03 -0.45056E-04 -0.11434E-04 2304 0.830E-03 0.189E-02
DAV: 26 0.879386258416E+03 -0.37465E-04 -0.57295E-05 2268 0.646E-03 0.108E-02
DAV: 27 0.879386247158E+03 -0.11258E-04 -0.24016E-05 1764 0.397E-03 0.807E-03
DAV: 28 0.879386239632E+03 -0.75256E-05 -0.21238E-05 1728 0.277E-03
3957 T= ****** E= 0.16419547E+05 F= 0.87938624E+03 E0= 0.87943396E+03 EK= 0.15540E+05 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.139118729424E+04 0.51180E+03 -0.23357E+03 2628 0.671E+01 0.155E+03
DAV: 2 0.136957914547E+04 -0.21608E+02 -0.37957E+02 3672 0.171E+01 0.128E+03
DAV: 3 0.100011817538E+04 -0.36946E+03 -0.35994E+03 4212 0.593E+01 0.943E+02
DAV: 4 0.131973991332E+04 0.31962E+03 -0.21645E+03 4248 0.406E+01 0.154E+02
DAV: 5 0.135782954901E+04 0.38090E+02 -0.64436E+02 3744 0.222E+01 0.115E+02
DAV: 6 0.136872961766E+04 0.10900E+02 -0.61841E+01 3024 0.856E+00 0.820E+01
DAV: 7 0.137199633462E+04 0.32667E+01 -0.68817E+01 3528 0.653E+00 0.292E+01
DAV: 8 0.137711667144E+04 0.51203E+01 -0.55224E+01 3168 0.545E+00 0.156E+01
DAV: 9 0.137939322632E+04 0.22766E+01 -0.31826E+01 3420 0.374E+00 0.180E+01
DAV: 10 0.137916985445E+04 -0.22337E+00 -0.35684E+01 3348 0.349E+00 0.165E+01
DAV: 11 0.138071808442E+04 0.15482E+01 -0.14520E+01 3132 0.257E+00 0.946E+00
DAV: 12 0.138066910366E+04 -0.48981E-01 -0.14487E+01 3492 0.193E+00 0.981E+00
DAV: 13 0.138168588126E+04 0.10168E+01 -0.13901E+01 3024 0.148E+00 0.572E+00
DAV: 14 0.138166423997E+04 -0.21641E-01 -0.66513E+00 3276 0.117E+00 0.466E+00
DAV: 15 0.138174452421E+04 0.80284E-01 -0.38968E+00 3024 0.880E-01 0.455E+00
DAV: 16 0.138173398060E+04 -0.10544E-01 -0.45236E+00 3168 0.703E-01 0.339E+00
DAV: 17 0.138181964329E+04 0.85663E-01 -0.13857E+00 3168 0.533E-01 0.211E+00
DAV: 18 0.138178058023E+04 -0.39063E-01 -0.97818E-01 2916 0.402E-01 0.233E+00
DAV: 19 0.138182418685E+04 0.43607E-01 -0.53033E-01 2880 0.302E-01 0.116E+00
DAV: 20 0.138181132146E+04 -0.12865E-01 -0.12941E-01 3024 0.224E-01 0.811E-01
DAV: 21 0.138181314599E+04 0.18245E-02 -0.33311E-02 3240 0.131E-01 0.323E-01
DAV: 22 0.138181119735E+04 -0.19486E-02 -0.94119E-03 2880 0.770E-02 0.311E-01
DAV: 23 0.138181151186E+04 0.31451E-03 -0.14901E-02 3240 0.610E-02 0.219E-01
DAV: 24 0.138181122994E+04 -0.28192E-03 -0.64668E-03 2988 0.500E-02 0.142E-01
DAV: 25 0.138181083286E+04 -0.39707E-03 -0.23534E-03 3060 0.439E-02 0.182E-01
DAV: 26 0.138181114812E+04 0.31526E-03 -0.12740E-03 2952 0.254E-02 0.911E-02
DAV: 27 0.138181095045E+04 -0.19767E-03 -0.71831E-04 2952 0.173E-02 0.441E-02
DAV: 28 0.138181079759E+04 -0.15286E-03 -0.33247E-04 2880 0.145E-02 0.455E-02
DAV: 29 0.138181075101E+04 -0.46583E-04 -0.16761E-04 2808 0.113E-02 0.323E-02
DAV: 30 0.138181074240E+04 -0.86036E-05 -0.64207E-05 2052 0.715E-03
3958 T= ****** E= 0.15516689E+05 F= 0.13818107E+04 E0= 0.13818434E+04 EK= 0.14135E+05 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.922808588349E+03 -0.45900E+03 -0.42011E+03 2880 0.722E+01 0.190E+03
DAV: 2 0.880923222252E+03 -0.41885E+02 -0.11317E+03 4248 0.180E+01 0.114E+03
DAV: 3 0.378513330289E+03 -0.50241E+03 -0.39974E+03 4680 0.614E+01 0.936E+01
DAV: 4 0.901539409986E+03 0.52303E+03 -0.29178E+03 3744 0.439E+01 0.388E+01
DAV: 5 0.892993913180E+03 -0.85455E+01 -0.69114E+02 3564 0.243E+01 0.241E+01
DAV: 6 0.901840579981E+03 0.88467E+01 -0.70858E+01 3276 0.850E+00 0.172E+01
DAV: 7 0.906124993976E+03 0.42844E+01 -0.20836E+01 3276 0.370E+00 0.146E+01
DAV: 8 0.907440046134E+03 0.13151E+01 -0.36958E+01 3384 0.284E+00 0.149E+01
DAV: 9 0.908375690847E+03 0.93564E+00 -0.49911E+01 3420 0.315E+00 0.115E+01
DAV: 10 0.909920109762E+03 0.15444E+01 -0.94978E+00 3168 0.225E+00 0.106E+01
DAV: 11 0.910401713538E+03 0.48160E+00 -0.15611E+01 3384 0.168E+00 0.904E+00
DAV: 12 0.910036367614E+03 -0.36535E+00 -0.15228E+01 3276 0.152E+00 0.879E+00
DAV: 13 0.910602164733E+03 0.56580E+00 -0.96481E+00 3168 0.124E+00 0.670E+00
DAV: 14 0.910509680149E+03 -0.92485E-01 -0.56478E+00 3528 0.843E-01 0.561E+00
DAV: 15 0.910559798852E+03 0.50119E-01 -0.38450E+00 3492 0.969E-01 0.434E+00
DAV: 16 0.910467198283E+03 -0.92601E-01 -0.32067E+00 3276 0.811E-01 0.393E+00
DAV: 17 0.910540659221E+03 0.73461E-01 -0.13214E+00 3312 0.656E-01 0.262E+00
DAV: 18 0.910498055633E+03 -0.42604E-01 -0.10619E+00 3132 0.457E-01 0.300E+00
DAV: 19 0.910531491707E+03 0.33436E-01 -0.80834E-01 2880 0.329E-01 0.156E+00
DAV: 20 0.910508632895E+03 -0.22859E-01 -0.21567E-01 3024 0.247E-01 0.749E-01
DAV: 21 0.910507263793E+03 -0.13691E-02 -0.89794E-02 3024 0.165E-01 0.512E-01
DAV: 22 0.910505830240E+03 -0.14336E-02 -0.45762E-02 3204 0.113E-01 0.468E-01
DAV: 23 0.910505584477E+03 -0.24576E-03 -0.29290E-02 3384 0.869E-02 0.379E-01
DAV: 24 0.910505222496E+03 -0.36198E-03 -0.24759E-02 3528 0.723E-02 0.395E-01
DAV: 25 0.910505628707E+03 0.40621E-03 -0.17110E-02 3240 0.589E-02 0.250E-01
DAV: 26 0.910504741881E+03 -0.88683E-03 -0.12676E-02 3024 0.472E-02 0.309E-01
DAV: 27 0.910505102994E+03 0.36111E-03 -0.30096E-03 2880 0.302E-02 0.125E-01
DAV: 28 0.910504908206E+03 -0.19479E-03 -0.13069E-03 3240 0.272E-02 0.497E-02
DAV: 29 0.910504743220E+03 -0.16499E-03 -0.40904E-04 3060 0.172E-02 0.387E-02
DAV: 30 0.910504666146E+03 -0.77074E-04 -0.21618E-04 2952 0.135E-02 0.442E-02
DAV: 31 0.910504667769E+03 0.16235E-05 -0.16024E-04 2304 0.988E-03 0.188E-02
DAV: 32 0.910504645528E+03 -0.22241E-04 -0.36110E-05 2016 0.644E-03 0.127E-02
DAV: 33 0.910504636016E+03 -0.95113E-05 -0.17022E-05 1872 0.433E-03
3959 T= ****** E= 0.17837794E+05 F= 0.91050464E+03 E0= 0.91058772E+03 EK= 0.16927E+05 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.102812139777E+04 0.11762E+03 -0.31933E+03 2772 0.880E+01 0.387E+01
DAV: 2 0.101983250377E+04 -0.82889E+01 -0.51719E+02 3528 0.259E+01 0.278E+01
DAV: 3 0.101850548817E+04 -0.13270E+01 -0.24014E+02 4032 0.123E+01 0.198E+01
DAV: 4 0.101907304363E+04 0.56756E+00 -0.98863E+01 3276 0.674E+00 0.167E+01
DAV: 5 0.102235152223E+04 0.32785E+01 -0.57482E+01 3276 0.446E+00 0.119E+01
DAV: 6 0.102177008031E+04 -0.58144E+00 -0.52150E+01 3060 0.335E+00 0.143E+01
DAV: 7 0.102357975534E+04 0.18097E+01 -0.46472E+01 3564 0.340E+00 0.970E+00
DAV: 8 0.102419596981E+04 0.61621E+00 -0.13067E+01 3636 0.224E+00 0.785E+00
DAV: 9 0.102442636637E+04 0.23040E+00 -0.10687E+01 3312 0.140E+00 0.752E+00
DAV: 10 0.102469095072E+04 0.26458E+00 -0.64503E+00 3060 0.107E+00 0.475E+00
DAV: 11 0.102470347087E+04 0.12520E-01 -0.24010E+00 2916 0.904E-01 0.384E+00
DAV: 12 0.102456931311E+04 -0.13416E+00 -0.28848E+00 3420 0.653E-01 0.417E+00
DAV: 13 0.102469550541E+04 0.12619E+00 -0.19924E+00 2952 0.530E-01 0.289E+00
DAV: 14 0.102468542532E+04 -0.10080E-01 -0.99048E-01 3240 0.477E-01 0.182E+00
DAV: 15 0.102466091146E+04 -0.24514E-01 -0.54088E-01 2916 0.300E-01 0.181E+00
DAV: 16 0.102466997963E+04 0.90682E-02 -0.66102E-01 3096 0.246E-01 0.162E+00
DAV: 17 0.102468780875E+04 0.17829E-01 -0.16078E-01 2952 0.205E-01 0.668E-01
DAV: 18 0.102467620139E+04 -0.11607E-01 -0.54130E-02 2880 0.141E-01 0.500E-01
DAV: 19 0.102467615507E+04 -0.46322E-04 -0.23095E-02 3024 0.915E-02 0.289E-01
DAV: 20 0.102467461994E+04 -0.15351E-02 -0.12816E-02 2916 0.720E-02 0.185E-01
DAV: 21 0.102467353984E+04 -0.10801E-02 -0.59984E-03 2880 0.493E-02 0.166E-01
DAV: 22 0.102467361809E+04 0.78249E-04 -0.27922E-03 3168 0.318E-02 0.921E-02
DAV: 23 0.102467346906E+04 -0.14902E-03 -0.98633E-04 3204 0.212E-02 0.612E-02
DAV: 24 0.102467333294E+04 -0.13612E-03 -0.69242E-04 3024 0.166E-02 0.514E-02
DAV: 25 0.102467328524E+04 -0.47703E-04 -0.30148E-04 2700 0.125E-02 0.310E-02
DAV: 26 0.102467324489E+04 -0.40348E-04 -0.14446E-04 2592 0.891E-03 0.239E-02
DAV: 27 0.102467321302E+04 -0.31869E-04 -0.15205E-04 2124 0.740E-03 0.295E-02
DAV: 28 0.102467320966E+04 -0.33645E-05 -0.64728E-05 1872 0.519E-03
3960 T= ****** E= 0.15319065E+05 F= 0.10246732E+04 E0= 0.10247566E+04 EK= 0.14294E+05 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.987988779200E+03 -0.36684E+02 -0.47684E+03 2880 0.795E+01 0.502E+01
DAV: 2 0.961637400824E+03 -0.26351E+02 -0.11693E+03 3744 0.209E+01 0.333E+01
DAV: 3 0.953178629219E+03 -0.84588E+01 -0.68178E+02 3636 0.184E+01 0.308E+01
DAV: 4 0.969664313476E+03 0.16486E+02 -0.18560E+02 3348 0.105E+01 0.200E+01
DAV: 5 0.976007289870E+03 0.63430E+01 -0.61319E+01 3168 0.606E+00 0.161E+01
DAV: 6 0.975791212268E+03 -0.21608E+00 -0.78015E+01 3312 0.492E+00 0.167E+01
DAV: 7 0.976937883167E+03 0.11467E+01 -0.75952E+01 3456 0.436E+00 0.128E+01
DAV: 8 0.977344452079E+03 0.40657E+00 -0.46325E+01 3456 0.325E+00 0.115E+01
DAV: 9 0.978049739633E+03 0.70529E+00 -0.22118E+01 3636 0.258E+00 0.976E+00
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N E dE d eps ncg rms rms(c)
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N E dE d eps ncg rms rms(c)
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N E dE d eps ncg rms rms(c)
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N E dE d eps ncg rms rms(c)
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N E dE d eps ncg rms rms(c)
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N E dE d eps ncg rms rms(c)
DAV: 1 0.177891141172E+04 0.56387E+02 -0.56479E+04 4032 0.328E+02
DAV: 2 0.119039109696E+04 -0.58852E+03 -0.57062E+03 3348 0.936E+01
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DAV: 5 0.206518684503E+04 0.91352E+03 -0.47495E+03 3960 0.669E+01 0.112E+02
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DAV: 8 0.221362871892E+04 0.11531E+02 -0.50963E+02 3600 0.208E+01 0.426E+01
DAV: 9 0.223803799466E+04 0.24409E+02 -0.33029E+02 3672 0.115E+01 0.259E+01
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DAV: 11 0.223986886293E+04 0.31363E+01 -0.11072E+02 3348 0.615E+00 0.194E+01
DAV: 12 0.223930522722E+04 -0.56364E+00 -0.64759E+01 3348 0.351E+00 0.144E+01
DAV: 13 0.223894670759E+04 -0.35852E+00 -0.40599E+01 3780 0.291E+00 0.137E+01
DAV: 14 0.223889368548E+04 -0.53022E-01 -0.46349E+01 3852 0.234E+00 0.115E+01
DAV: 15 0.224056007503E+04 0.16664E+01 -0.28093E+01 3888 0.215E+00 0.889E+00
DAV: 16 0.223962671549E+04 -0.93336E+00 -0.17423E+01 3672 0.166E+00 0.120E+01
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DAV: 22 0.224067039640E+04 0.50163E-01 -0.11989E+00 3312 0.300E-01 0.232E+00
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N E dE d eps ncg rms rms(c)
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N E dE d eps ncg rms rms(c)
DAV: 1 0.199192012873E+04 -0.77982E+03 -0.40385E+04 3600 0.285E+02
DAV: 2 0.148947591225E+04 -0.50244E+03 -0.47459E+03 3420 0.833E+01
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DAV: 4 0.145877794870E+04 -0.23105E+01 -0.22056E+01 3600 0.322E+00 0.240E+02
DAV: 5 0.284824584368E+04 0.13895E+04 -0.53774E+03 3744 0.684E+01 0.115E+02
DAV: 6 0.291742428946E+04 0.69178E+02 -0.27445E+03 4284 0.561E+01 0.790E+01
DAV: 7 0.302570718295E+04 0.10828E+03 -0.21905E+03 4104 0.336E+01 0.527E+01
DAV: 8 0.301964735088E+04 -0.60598E+01 -0.10575E+03 3924 0.244E+01 0.384E+01
DAV: 9 0.303943366900E+04 0.19786E+02 -0.27554E+02 3492 0.144E+01 0.287E+01
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DAV: 11 0.304514815868E+04 0.16572E+01 -0.99103E+01 3672 0.527E+00 0.213E+01
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DAV: 13 0.304642927910E+04 0.15988E+01 -0.63981E+01 3384 0.330E+00 0.146E+01
DAV: 14 0.304501067970E+04 -0.14186E+01 -0.42296E+01 3888 0.281E+00 0.175E+01
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DAV: 16 0.304495406055E+04 0.92784E-01 -0.37894E+01 3456 0.253E+00 0.140E+01
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DAV: 18 0.304550971213E+04 0.98068E-01 -0.83447E+00 3600 0.149E+00 0.888E+00
DAV: 19 0.304547217163E+04 -0.37541E-01 -0.11439E+01 3384 0.126E+00 0.916E+00
DAV: 20 0.304568426560E+04 0.21209E+00 -0.80864E+00 3240 0.976E-01 0.587E+00
DAV: 21 0.304561319105E+04 -0.71075E-01 -0.30612E+00 3312 0.756E-01 0.403E+00
DAV: 22 0.304549513726E+04 -0.11805E+00 -0.19694E+00 3816 0.536E-01 0.355E+00
DAV: 23 0.304542985508E+04 -0.65282E-01 -0.13650E+00 3276 0.434E-01 0.364E+00
DAV: 24 0.304551044267E+04 0.80588E-01 -0.91044E-01 3636 0.383E-01 0.203E+00
DAV: 25 0.304542771495E+04 -0.82728E-01 -0.44932E-01 3060 0.325E-01 0.204E+00
DAV: 26 0.304543487747E+04 0.71625E-02 -0.33718E-01 3132 0.241E-01 0.128E+00
DAV: 27 0.304540811958E+04 -0.26758E-01 -0.15247E-01 3276 0.192E-01 0.110E+00
DAV: 28 0.304540822742E+04 0.10784E-03 -0.12095E-01 3132 0.142E-01 0.755E-01
DAV: 29 0.304540242755E+04 -0.57999E-02 -0.46427E-02 3132 0.125E-01 0.507E-01
DAV: 30 0.304539461904E+04 -0.78085E-02 -0.33196E-02 3024 0.909E-02 0.522E-01
DAV: 31 0.304539246071E+04 -0.21583E-02 -0.23815E-02 3132 0.676E-02 0.337E-01
DAV: 32 0.304538896386E+04 -0.34968E-02 -0.12876E-02 3456 0.519E-02 0.367E-01
DAV: 33 0.304538704959E+04 -0.19143E-02 -0.11171E-02 3636 0.472E-02 0.270E-01
DAV: 34 0.304538546510E+04 -0.15845E-02 -0.57191E-03 3528 0.414E-02 0.221E-01
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DAV: 45 0.304538055019E+04 -0.56232E-04 -0.90614E-05 1908 0.564E-03 0.257E-02
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N E dE d eps ncg rms rms(c)
DAV: 1 0.207200564449E+04 -0.97337E+03 -0.33737E+04 3096 0.266E+02
DAV: 2 0.168532839138E+04 -0.38668E+03 -0.36816E+03 3456 0.740E+01
DAV: 3 0.167053777548E+04 -0.14791E+02 -0.13853E+02 3420 0.127E+01
DAV: 4 0.166993553297E+04 -0.60224E+00 -0.58739E+00 3672 0.200E+00 0.246E+02
DAV: 5 0.318027841947E+04 0.15103E+04 -0.41968E+03 3744 0.675E+01 0.117E+02
DAV: 6 0.296392278940E+04 -0.21636E+03 -0.55382E+03 4536 0.635E+01 0.918E+01
DAV: 7 0.333728965072E+04 0.37337E+03 -0.43735E+03 4248 0.414E+01 0.544E+01
DAV: 8 0.330594128559E+04 -0.31348E+02 -0.15811E+03 3816 0.338E+01 0.469E+01
DAV: 9 0.335086498510E+04 0.44924E+02 -0.52846E+02 3672 0.174E+01 0.310E+01
DAV: 10 0.335592822788E+04 0.50632E+01 -0.20668E+02 3780 0.967E+00 0.272E+01
DAV: 11 0.335537449291E+04 -0.55373E+00 -0.11535E+02 3852 0.695E+00 0.248E+01
DAV: 12 0.335988451763E+04 0.45100E+01 -0.37532E+01 3492 0.438E+00 0.153E+01
DAV: 13 0.335652551873E+04 -0.33590E+01 -0.56922E+01 3708 0.359E+00 0.214E+01
DAV: 14 0.336040495053E+04 0.38794E+01 -0.44051E+01 3852 0.282E+00 0.139E+01
DAV: 15 0.335915554891E+04 -0.12494E+01 -0.27693E+01 3780 0.237E+00 0.126E+01
DAV: 16 0.335867074996E+04 -0.48480E+00 -0.21377E+01 3888 0.215E+00 0.124E+01
DAV: 17 0.335878807891E+04 0.11733E+00 -0.21232E+01 3312 0.203E+00 0.981E+00
DAV: 18 0.335825490165E+04 -0.53318E+00 -0.14643E+01 3600 0.172E+00 0.111E+01
DAV: 19 0.335893786897E+04 0.68297E+00 -0.91351E+00 2772 0.128E+00 0.631E+00
DAV: 20 0.335862872518E+04 -0.30914E+00 -0.47266E+00 3132 0.965E-01 0.584E+00
DAV: 21 0.335847467472E+04 -0.15405E+00 -0.52163E+00 3600 0.772E-01 0.581E+00
DAV: 22 0.335863033696E+04 0.15566E+00 -0.34474E+00 2988 0.677E-01 0.407E+00
DAV: 23 0.335859321727E+04 -0.37120E-01 -0.13453E+00 2880 0.520E-01 0.230E+00
DAV: 24 0.335840307604E+04 -0.19014E+00 -0.97732E-01 3636 0.401E-01 0.314E+00
DAV: 25 0.335849353379E+04 0.90458E-01 -0.61336E-01 3168 0.394E-01 0.216E+00
DAV: 26 0.335845704087E+04 -0.36493E-01 -0.34934E-01 3276 0.313E-01 0.207E+00
DAV: 27 0.335843451395E+04 -0.22527E-01 -0.28441E-01 3204 0.235E-01 0.184E+00
DAV: 28 0.335843815816E+04 0.36442E-02 -0.20045E-01 3276 0.202E-01 0.979E-01
DAV: 29 0.335841568418E+04 -0.22474E-01 -0.66842E-02 2952 0.168E-01 0.640E-01
DAV: 30 0.335840109243E+04 -0.14592E-01 -0.49301E-02 3456 0.121E-01 0.628E-01
DAV: 31 0.335840066589E+04 -0.42654E-03 -0.36455E-02 3060 0.973E-02 0.420E-01
DAV: 32 0.335839559385E+04 -0.50720E-02 -0.18076E-02 3060 0.739E-02 0.369E-01
DAV: 33 0.335839253428E+04 -0.30596E-02 -0.15535E-02 2880 0.604E-02 0.366E-01
DAV: 34 0.335839014810E+04 -0.23862E-02 -0.14940E-02 3528 0.478E-02 0.366E-01
DAV: 35 0.335838860391E+04 -0.15442E-02 -0.12692E-02 2916 0.491E-02 0.305E-01
DAV: 36 0.335838702384E+04 -0.15801E-02 -0.70731E-03 3456 0.461E-02 0.202E-01
DAV: 37 0.335838534800E+04 -0.16758E-02 -0.34788E-03 2880 0.384E-02 0.149E-01
DAV: 38 0.335838409310E+04 -0.12549E-02 -0.22009E-03 3096 0.339E-02 0.129E-01
DAV: 39 0.335838326041E+04 -0.83269E-03 -0.12779E-03 2880 0.284E-02 0.113E-01
DAV: 40 0.335838265565E+04 -0.60475E-03 -0.15166E-03 3564 0.228E-02 0.115E-01
DAV: 41 0.335838222760E+04 -0.42805E-03 -0.12730E-03 2988 0.187E-02 0.989E-02
DAV: 42 0.335838203272E+04 -0.19488E-03 -0.63425E-04 3096 0.142E-02 0.552E-02
DAV: 43 0.335838178355E+04 -0.24917E-03 -0.34547E-04 2556 0.122E-02 0.451E-02
DAV: 44 0.335838165733E+04 -0.12623E-03 -0.28983E-04 2376 0.960E-03 0.478E-02
DAV: 45 0.335838155484E+04 -0.10249E-03 -0.22229E-04 2340 0.874E-03 0.352E-02
DAV: 46 0.335838147476E+04 -0.80074E-04 -0.69295E-05 1980 0.708E-03 0.215E-02
DAV: 47 0.335838142518E+04 -0.49581E-04 -0.66470E-05 1872 0.524E-03 0.244E-02
DAV: 48 0.335838140670E+04 -0.18485E-04 -0.51794E-05 1692 0.424E-03 0.177E-02
DAV: 49 0.335838138584E+04 -0.20853E-04 -0.24344E-05 1872 0.371E-03 0.128E-02
DAV: 50 0.335838137076E+04 -0.15089E-04 -0.14896E-05 1728 0.291E-03 0.101E-02
DAV: 51 0.335838136228E+04 -0.84718E-05 -0.94103E-06 1728 0.225E-03
4016 T= 85080. E= 0.45571087E+04 F= 0.33583814E+04 E0= 0.33585809E+04 EK= 0.11987E+04 SP= 0.00E+00 SK= 0.00E+00
4017 T= 74492. E= 0.73582685E+03 F= -.31371895E+03 E0= -.31371895E+03 EK= 0.10495E+04 SP= 0.00E+00 SK= 0.00E+00
4018 T= 71870. E= 0.63727324E+03 F= -.37532886E+03 E0= -.37532886E+03 EK= 0.10126E+04 SP= 0.00E+00 SK= 0.00E+00
4019 T= 77131. E= 0.60778886E+03 F= -.47893962E+03 E0= -.47893962E+03 EK= 0.10867E+04 SP= 0.00E+00 SK= 0.00E+00
4020 T= 75793. E= 0.47474124E+03 F= -.59313991E+03 E0= -.59313991E+03 EK= 0.10679E+04 SP= 0.00E+00 SK= 0.00E+00
4021 T= 70798. E= 0.35970157E+03 F= -.63779757E+03 E0= -.63779757E+03 EK= 0.99750E+03 SP= 0.00E+00 SK= 0.00E+00
4022 T= 72148. E= 0.31082931E+03 F= -.70568899E+03 E0= -.70568899E+03 EK= 0.10165E+04 SP= 0.00E+00 SK= 0.00E+00
4023 T= 82834. E= 0.40406612E+03 F= -.76301789E+03 E0= -.76301789E+03 EK= 0.11671E+04 SP= 0.00E+00 SK= 0.00E+00
4024 T= 87820. E= 0.38141766E+03 F= -.85591504E+03 E0= -.85591504E+03 EK= 0.12373E+04 SP= 0.00E+00 SK= 0.00E+00
4025 T= 90570. E= 0.46647013E+03 F= -.80960978E+03 E0= -.80960978E+03 EK= 0.12761E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.201715866642E+04 -0.13412E+04 -0.38502E+04 2880 0.272E+02
DAV: 2 0.152305413506E+04 -0.49410E+03 -0.47589E+03 3456 0.826E+01
DAV: 3 0.150217346629E+04 -0.20881E+02 -0.19559E+02 3492 0.152E+01
DAV: 4 0.150143716268E+04 -0.73630E+00 -0.70714E+00 3564 0.223E+00 0.263E+02
DAV: 5 0.349590245446E+04 0.19945E+04 -0.47980E+03 3780 0.754E+01 0.124E+02
DAV: 6 0.357350218773E+04 0.77600E+02 -0.32260E+03 4032 0.547E+01 0.783E+01
DAV: 7 0.359111325265E+04 0.17611E+02 -0.40195E+03 4032 0.378E+01 0.598E+01
DAV: 8 0.371828569837E+04 0.12717E+03 -0.12805E+03 3744 0.279E+01 0.414E+01
DAV: 9 0.372324675339E+04 0.49611E+01 -0.36586E+02 3636 0.147E+01 0.296E+01
DAV: 10 0.372412514905E+04 0.87840E+00 -0.17881E+02 3492 0.880E+00 0.289E+01
DAV: 11 0.373184235740E+04 0.77172E+01 -0.11730E+02 3456 0.524E+00 0.215E+01
DAV: 12 0.373246382985E+04 0.62147E+00 -0.69404E+01 3924 0.413E+00 0.195E+01
DAV: 13 0.373451665624E+04 0.20528E+01 -0.42072E+01 3204 0.296E+00 0.182E+01
DAV: 14 0.373458787436E+04 0.71218E-01 -0.23759E+01 3060 0.275E+00 0.156E+01
DAV: 15 0.373449786294E+04 -0.90011E-01 -0.36153E+01 3276 0.192E+00 0.124E+01
DAV: 16 0.373234825759E+04 -0.21496E+01 -0.28101E+01 3312 0.236E+00 0.166E+01
DAV: 17 0.373458261047E+04 0.22344E+01 -0.31637E+01 3024 0.236E+00 0.118E+01
DAV: 18 0.373395117424E+04 -0.63144E+00 -0.14398E+01 2880 0.174E+00 0.115E+01
DAV: 19 0.373465557044E+04 0.70440E+00 -0.83086E+00 2664 0.140E+00 0.730E+00
DAV: 20 0.373398345273E+04 -0.67212E+00 -0.53923E+00 2592 0.886E-01 0.659E+00
DAV: 21 0.373399605109E+04 0.12598E-01 -0.26641E+00 3060 0.683E-01 0.496E+00
DAV: 22 0.373359219879E+04 -0.40385E+00 -0.45649E+00 3132 0.696E-01 0.742E+00
DAV: 23 0.373411041557E+04 0.51822E+00 -0.26455E+00 2772 0.634E-01 0.390E+00
DAV: 24 0.373387080054E+04 -0.23962E+00 -0.10983E+00 2664 0.528E-01 0.317E+00
DAV: 25 0.373373791743E+04 -0.13288E+00 -0.85095E-01 2916 0.445E-01 0.257E+00
DAV: 26 0.373366121539E+04 -0.76702E-01 -0.74396E-01 2700 0.373E-01 0.292E+00
DAV: 27 0.373375874645E+04 0.97531E-01 -0.41865E-01 2592 0.343E-01 0.171E+00
DAV: 28 0.373368022366E+04 -0.78523E-01 -0.26693E-01 2880 0.235E-01 0.138E+00
DAV: 29 0.373363416924E+04 -0.46054E-01 -0.12528E-01 2664 0.213E-01 0.928E-01
DAV: 30 0.373362865771E+04 -0.55115E-02 -0.57048E-02 2880 0.135E-01 0.746E-01
DAV: 31 0.373362123162E+04 -0.74261E-02 -0.35541E-02 2628 0.104E-01 0.584E-01
DAV: 32 0.373360709196E+04 -0.14140E-01 -0.30423E-02 3024 0.963E-02 0.613E-01
DAV: 33 0.373360214215E+04 -0.49498E-02 -0.40454E-02 2808 0.935E-02 0.739E-01
DAV: 34 0.373359939736E+04 -0.27448E-02 -0.27948E-02 2808 0.926E-02 0.552E-01
DAV: 35 0.373359863208E+04 -0.76528E-03 -0.11899E-02 2592 0.767E-02 0.327E-01
DAV: 36 0.373359404540E+04 -0.45867E-02 -0.54342E-03 2592 0.486E-02 0.288E-01
DAV: 37 0.373359097832E+04 -0.30671E-02 -0.59824E-03 2592 0.411E-02 0.284E-01
DAV: 38 0.373358932137E+04 -0.16570E-02 -0.57108E-03 2952 0.371E-02 0.275E-01
DAV: 39 0.373358665751E+04 -0.26639E-02 -0.48266E-03 2628 0.389E-02 0.263E-01
DAV: 40 0.373358608326E+04 -0.57425E-03 -0.41681E-03 2592 0.360E-02 0.215E-01
DAV: 41 0.373358532061E+04 -0.76264E-03 -0.17196E-03 2592 0.281E-02 0.130E-01
DAV: 42 0.373358435283E+04 -0.96779E-03 -0.11120E-03 3024 0.202E-02 0.110E-01
DAV: 43 0.373358329111E+04 -0.10617E-02 -0.11043E-03 2952 0.198E-02 0.135E-01
DAV: 44 0.373358293305E+04 -0.35806E-03 -0.10620E-03 2880 0.188E-02 0.131E-01
DAV: 45 0.373358282153E+04 -0.11152E-03 -0.77020E-04 2592 0.156E-02 0.122E-01
DAV: 46 0.373358276617E+04 -0.55356E-04 -0.50272E-04 2592 0.132E-02 0.114E-01
DAV: 47 0.373358284632E+04 0.80151E-04 -0.19911E-04 2772 0.991E-03 0.839E-02
DAV: 48 0.373358260867E+04 -0.23765E-03 -0.19784E-04 2160 0.763E-03 0.490E-02
DAV: 49 0.373358219073E+04 -0.41794E-03 -0.23374E-04 2448 0.968E-03 0.465E-02
DAV: 50 0.373358203177E+04 -0.15896E-03 -0.14010E-04 2556 0.917E-03 0.632E-02
DAV: 51 0.373358213999E+04 0.10822E-03 -0.54126E-05 2448 0.696E-03 0.562E-02
DAV: 52 0.373358216260E+04 0.22610E-04 -0.46021E-05 2304 0.412E-03 0.461E-02
DAV: 53 0.373358204391E+04 -0.11869E-03 -0.82222E-05 2016 0.537E-03 0.261E-02
DAV: 54 0.373358194694E+04 -0.96973E-04 -0.71727E-05 2232 0.538E-03 0.298E-02
DAV: 55 0.373358193292E+04 -0.14019E-04 -0.33511E-05 2232 0.469E-03 0.219E-02
DAV: 56 0.373358192340E+04 -0.95194E-05 -0.16283E-05 1404 0.310E-03
4026 T= 89747. E= 0.49980603E+04 F= 0.37335819E+04 E0= 0.37337661E+04 EK= 0.12645E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.342459846829E+04 -0.30898E+03 -0.39832E+03 2880 0.869E+01 0.953E+01
DAV: 2 0.356361614465E+04 0.13902E+03 -0.10301E+03 3168 0.307E+01 0.548E+01
DAV: 3 0.352200274249E+04 -0.41613E+02 -0.10569E+03 3744 0.241E+01 0.545E+01
DAV: 4 0.358344656095E+04 0.61444E+02 -0.92338E+02 3744 0.209E+01 0.448E+01
DAV: 5 0.362289898829E+04 0.39452E+02 -0.39151E+02 3708 0.138E+01 0.335E+01
DAV: 6 0.363116595742E+04 0.82670E+01 -0.26250E+02 3528 0.830E+00 0.261E+01
DAV: 7 0.363277282165E+04 0.16069E+01 -0.13118E+02 3492 0.578E+00 0.240E+01
DAV: 8 0.363921673705E+04 0.64439E+01 -0.50051E+01 3024 0.413E+00 0.168E+01
DAV: 9 0.363989495287E+04 0.67822E+00 -0.28398E+01 3744 0.281E+00 0.145E+01
DAV: 10 0.363941339832E+04 -0.48155E+00 -0.19835E+01 3132 0.225E+00 0.136E+01
DAV: 11 0.363835265818E+04 -0.10607E+01 -0.21593E+01 3528 0.205E+00 0.127E+01
DAV: 12 0.363770170133E+04 -0.65096E+00 -0.19619E+01 3528 0.210E+00 0.131E+01
DAV: 13 0.363854170510E+04 0.84000E+00 -0.12351E+01 2808 0.169E+00 0.862E+00
DAV: 14 0.363686463969E+04 -0.16771E+01 -0.14865E+01 3060 0.166E+00 0.125E+01
DAV: 15 0.363810173883E+04 0.12371E+01 -0.10732E+01 2880 0.167E+00 0.894E+00
DAV: 16 0.363765178832E+04 -0.44995E+00 -0.49883E+00 2880 0.117E+00 0.589E+00
DAV: 17 0.363735894053E+04 -0.29285E+00 -0.25768E+00 2880 0.755E-01 0.454E+00
DAV: 18 0.363733206606E+04 -0.26874E-01 -0.12605E+00 2952 0.522E-01 0.348E+00
DAV: 19 0.363717520707E+04 -0.15686E+00 -0.13501E+00 2880 0.512E-01 0.355E+00
DAV: 20 0.363715397717E+04 -0.21230E-01 -0.79564E-01 2952 0.447E-01 0.298E+00
DAV: 21 0.363714706349E+04 -0.69137E-02 -0.61418E-01 2952 0.407E-01 0.214E+00
DAV: 22 0.363705510581E+04 -0.91958E-01 -0.32668E-01 2880 0.320E-01 0.171E+00
DAV: 23 0.363703065415E+04 -0.24452E-01 -0.26037E-01 3024 0.233E-01 0.162E+00
DAV: 24 0.363703525160E+04 0.45974E-02 -0.17424E-01 2880 0.177E-01 0.109E+00
DAV: 25 0.363699501273E+04 -0.40239E-01 -0.10764E-01 2880 0.168E-01 0.113E+00
DAV: 26 0.363700187848E+04 0.68658E-02 -0.91738E-02 2880 0.153E-01 0.978E-01
DAV: 27 0.363699288807E+04 -0.89904E-02 -0.77286E-02 2880 0.127E-01 0.775E-01
DAV: 28 0.363698763832E+04 -0.52497E-02 -0.34594E-02 2880 0.117E-01 0.550E-01
DAV: 29 0.363698023868E+04 -0.73996E-02 -0.25588E-02 2880 0.787E-02 0.607E-01
DAV: 30 0.363698510252E+04 0.48638E-02 -0.14419E-02 2880 0.671E-02 0.287E-01
DAV: 31 0.363697482567E+04 -0.10277E-01 -0.77855E-03 2880 0.545E-02 0.331E-01
DAV: 32 0.363697580875E+04 0.98308E-03 -0.75418E-03 2880 0.442E-02 0.233E-01
DAV: 33 0.363697241469E+04 -0.33941E-02 -0.38216E-03 2880 0.402E-02 0.184E-01
DAV: 34 0.363697195144E+04 -0.46325E-03 -0.21669E-03 3024 0.263E-02 0.147E-01
DAV: 35 0.363697193646E+04 -0.14986E-04 -0.13204E-03 3024 0.190E-02 0.136E-01
DAV: 36 0.363697151016E+04 -0.42630E-03 -0.93194E-04 2952 0.162E-02 0.123E-01
DAV: 37 0.363697095472E+04 -0.55544E-03 -0.11638E-03 3060 0.174E-02 0.890E-02
DAV: 38 0.363697033274E+04 -0.62197E-03 -0.90629E-04 2880 0.179E-02 0.112E-01
DAV: 39 0.363697046838E+04 0.13564E-03 -0.43458E-04 2880 0.145E-02 0.967E-02
DAV: 40 0.363697056831E+04 0.99932E-04 -0.14811E-04 2664 0.956E-03 0.733E-02
DAV: 41 0.363697033245E+04 -0.23586E-03 -0.18800E-04 2232 0.748E-03 0.525E-02
DAV: 42 0.363696991924E+04 -0.41321E-03 -0.37439E-04 2700 0.101E-02 0.690E-02
DAV: 43 0.363696981570E+04 -0.10354E-03 -0.28453E-04 2772 0.113E-02 0.819E-02
DAV: 44 0.363697004255E+04 0.22686E-03 -0.11647E-04 2664 0.888E-03 0.857E-02
DAV: 45 0.363697026648E+04 0.22392E-03 -0.41625E-05 2196 0.493E-03 0.760E-02
DAV: 46 0.363697024334E+04 -0.23131E-04 -0.52253E-05 1872 0.343E-03 0.478E-02
DAV: 47 0.363696988254E+04 -0.36081E-03 -0.20311E-04 2304 0.603E-03 0.323E-02
DAV: 48 0.363696960584E+04 -0.27670E-03 -0.19186E-04 2484 0.861E-03 0.695E-02
DAV: 49 0.363696982885E+04 0.22300E-03 -0.69889E-05 2556 0.714E-03 0.780E-02
DAV: 50 0.363697001342E+04 0.18458E-03 -0.45294E-05 2016 0.407E-03 0.555E-02
DAV: 51 0.363696984279E+04 -0.17064E-03 -0.11670E-04 1980 0.414E-03 0.209E-02
DAV: 52 0.363696961062E+04 -0.23216E-03 -0.47154E-05 2412 0.565E-03 0.216E-02
DAV: 53 0.363696958940E+04 -0.21227E-04 -0.47199E-05 2016 0.422E-03 0.424E-02
DAV: 54 0.363696968199E+04 0.92588E-04 -0.25622E-05 2052 0.414E-03 0.548E-02
DAV: 55 0.363696981022E+04 0.12823E-03 -0.12537E-05 1944 0.299E-03 0.424E-02
DAV: 56 0.363696976684E+04 -0.43385E-04 -0.31840E-05 1476 0.208E-03 0.194E-02
DAV: 57 0.363696962745E+04 -0.13938E-03 -0.55183E-05 2016 0.363E-03 0.209E-02
DAV: 58 0.363696957442E+04 -0.53030E-04 -0.45724E-05 2052 0.415E-03 0.402E-02
DAV: 59 0.363696966303E+04 0.88606E-04 -0.10818E-05 1980 0.346E-03 0.346E-02
DAV: 60 0.363696967557E+04 0.12542E-04 -0.10214E-05 1404 0.121E-03 0.197E-02
DAV: 61 0.363696961926E+04 -0.56304E-04 -0.13615E-05 1620 0.173E-03 0.686E-03
DAV: 62 0.363696957897E+04 -0.40294E-04 -0.54099E-06 1728 0.215E-03 0.441E-03
DAV: 63 0.363696957407E+04 -0.48997E-05 -0.12680E-06 1404 0.110E-03
4027 T= 98450. E= 0.50240672E+04 F= 0.36369696E+04 E0= 0.36371374E+04 EK= 0.13871E+04 SP= 0.00E+00 SK= 0.00E+00
4028 T= 86226. E= 0.77299030E+03 F= -.44188613E+03 E0= -.44188613E+03 EK= 0.12149E+04 SP= 0.00E+00 SK= 0.00E+00
4029 T= ****** E= 0.12371242E+04 F= -.52620376E+03 E0= -.52620376E+03 EK= 0.17633E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.325629568544E+04 -0.38067E+03 -0.14758E+04 3888 0.182E+02
DAV: 2 0.314983122274E+04 -0.10646E+03 -0.10103E+03 3312 0.385E+01
DAV: 3 0.314536372445E+04 -0.44675E+01 -0.36268E+01 3240 0.541E+00
DAV: 4 0.314515624328E+04 -0.20748E+00 -0.20092E+00 3276 0.101E+00 0.258E+02
DAV: 5 0.368846776392E+04 0.54331E+03 -0.23228E+03 3924 0.425E+01 0.197E+02
DAV: 6 0.363780467066E+04 -0.50663E+02 -0.19089E+03 3528 0.364E+01 0.128E+02
DAV: 7 0.341275831045E+04 -0.22505E+03 -0.44467E+03 4176 0.419E+01 0.692E+01
DAV: 8 0.369321771806E+04 0.28046E+03 -0.20258E+03 3816 0.318E+01 0.477E+01
DAV: 9 0.374706476270E+04 0.53847E+02 -0.85750E+02 3708 0.223E+01 0.365E+01
DAV: 10 0.376303613942E+04 0.15971E+02 -0.33273E+02 3672 0.116E+01 0.314E+01
DAV: 11 0.377112461921E+04 0.80885E+01 -0.16787E+02 3420 0.775E+00 0.267E+01
DAV: 12 0.378069128909E+04 0.95667E+01 -0.82425E+01 3564 0.495E+00 0.233E+01
DAV: 13 0.378206483127E+04 0.13735E+01 -0.62021E+01 3384 0.375E+00 0.217E+01
DAV: 14 0.378483151103E+04 0.27667E+01 -0.28304E+01 3528 0.281E+00 0.147E+01
DAV: 15 0.378426074307E+04 -0.57077E+00 -0.25519E+01 3528 0.216E+00 0.149E+01
DAV: 16 0.378370444562E+04 -0.55630E+00 -0.25576E+01 3492 0.222E+00 0.137E+01
DAV: 17 0.378270985096E+04 -0.99459E+00 -0.26178E+01 3780 0.215E+00 0.157E+01
DAV: 18 0.378355233844E+04 0.84249E+00 -0.19121E+01 2916 0.214E+00 0.135E+01
DAV: 19 0.378368786591E+04 0.13553E+00 -0.15808E+01 3276 0.184E+00 0.117E+01
DAV: 20 0.378394148453E+04 0.25362E+00 -0.81711E+00 2880 0.149E+00 0.984E+00
DAV: 21 0.378379230498E+04 -0.14918E+00 -0.71043E+00 2880 0.120E+00 0.716E+00
DAV: 22 0.378364282674E+04 -0.14948E+00 -0.32824E+00 2880 0.960E-01 0.528E+00
DAV: 23 0.378341107673E+04 -0.23175E+00 -0.16091E+00 2916 0.639E-01 0.448E+00
DAV: 24 0.378331480136E+04 -0.96275E-01 -0.12832E+00 3024 0.544E-01 0.359E+00
DAV: 25 0.378315714811E+04 -0.15765E+00 -0.86098E-01 2880 0.475E-01 0.299E+00
DAV: 26 0.378310619730E+04 -0.50951E-01 -0.64583E-01 3024 0.405E-01 0.279E+00
DAV: 27 0.378305813959E+04 -0.48058E-01 -0.79221E-01 2880 0.365E-01 0.319E+00
DAV: 28 0.378309228747E+04 0.34148E-01 -0.53763E-01 2916 0.341E-01 0.236E+00
DAV: 29 0.378307039917E+04 -0.21888E-01 -0.31782E-01 2988 0.322E-01 0.193E+00
DAV: 30 0.378306069204E+04 -0.97071E-02 -0.28301E-01 2880 0.264E-01 0.172E+00
DAV: 31 0.378305344605E+04 -0.72460E-02 -0.11828E-01 2844 0.209E-01 0.122E+00
DAV: 32 0.378301678214E+04 -0.36664E-01 -0.57594E-02 3168 0.136E-01 0.829E-01
DAV: 33 0.378295968222E+04 -0.57100E-01 -0.66398E-02 2880 0.137E-01 0.110E+00
DAV: 34 0.378295565624E+04 -0.40260E-02 -0.40422E-02 2880 0.140E-01 0.877E-01
DAV: 35 0.378295728137E+04 0.16251E-02 -0.28687E-02 2880 0.870E-02 0.845E-01
DAV: 36 0.378295180028E+04 -0.54811E-02 -0.30165E-02 2880 0.822E-02 0.751E-01
DAV: 37 0.378294380754E+04 -0.79927E-02 -0.25321E-02 3024 0.848E-02 0.431E-01
DAV: 38 0.378292907298E+04 -0.14735E-01 -0.18319E-02 2880 0.859E-02 0.525E-01
DAV: 39 0.378293140543E+04 0.23324E-02 -0.16716E-02 2880 0.726E-02 0.476E-01
DAV: 40 0.378293076442E+04 -0.64101E-03 -0.80136E-03 2880 0.556E-02 0.428E-01
DAV: 41 0.378293136895E+04 0.60453E-03 -0.53158E-03 3168 0.386E-02 0.485E-01
DAV: 42 0.378293222488E+04 0.85594E-03 -0.60143E-03 2880 0.399E-02 0.527E-01
DAV: 43 0.378293428223E+04 0.20573E-02 -0.43198E-03 2952 0.384E-02 0.491E-01
DAV: 44 0.378293413204E+04 -0.15018E-03 -0.40774E-03 2880 0.385E-02 0.469E-01
DAV: 45 0.378293324177E+04 -0.89027E-03 -0.28005E-03 2808 0.376E-02 0.436E-01
DAV: 46 0.378293221190E+04 -0.10299E-02 -0.35546E-03 2880 0.318E-02 0.444E-01
DAV: 47 0.378292982214E+04 -0.23898E-02 -0.37566E-03 2808 0.318E-02 0.550E-01
DAV: 48 0.378293214513E+04 0.23230E-02 -0.35418E-03 2880 0.305E-02 0.760E-01
DAV: 49 0.378294193469E+04 0.97896E-02 -0.46980E-03 2880 0.384E-02 0.950E-01
DAV: 50 0.378295516967E+04 0.13235E-01 -0.38087E-03 2808 0.471E-02 0.963E-01
DAV: 51 0.378296131992E+04 0.61503E-02 -0.26834E-03 2736 0.352E-02 0.950E-01
DAV: 52 0.378296387485E+04 0.25549E-02 -0.28454E-03 2808 0.359E-02 0.103E+00
DAV: 53 0.378297324283E+04 0.93680E-02 -0.97270E-03 2664 0.451E-02 0.131E+00
DAV: 54 0.378300001324E+04 0.26770E-01 -0.93470E-03 2628 0.627E-02 0.158E+00
DAV: 55 0.378302835739E+04 0.28344E-01 -0.29866E-03 2664 0.467E-02 0.164E+00
DAV: 56 0.378303870302E+04 0.10346E-01 -0.39689E-04 2844 0.182E-02 0.166E+00
DAV: 57 0.378304368652E+04 0.49835E-02 -0.11759E-04 2952 0.928E-03 0.167E+00
DAV: 58 0.378304564224E+04 0.19557E-02 -0.32883E-04 2592 0.819E-03 0.170E+00
DAV: 59 0.378304671131E+04 0.10691E-02 -0.94892E-04 2880 0.126E-02 0.169E+00
DAV: 60 0.378304478136E+04 -0.19300E-02 -0.20401E-03 2592 0.241E-02 0.168E+00
DAV: 61 0.378304529651E+04 0.51516E-03 -0.13252E-03 2592 0.278E-02 0.166E+00
DAV: 62 0.378304484819E+04 -0.44832E-03 -0.48906E-04 2664 0.197E-02 0.165E+00
DAV: 63 0.378304285851E+04 -0.19897E-02 -0.34553E-04 2736 0.126E-02 0.163E+00
DAV: 64 0.378303963988E+04 -0.32186E-02 -0.78114E-04 2844 0.132E-02 0.159E+00
DAV: 65 0.378303207966E+04 -0.75602E-02 -0.32730E-03 2700 0.265E-02 0.139E+00
DAV: 66 0.378301505023E+04 -0.17029E-01 -0.20975E-03 2592 0.320E-02 0.132E+00
DAV: 67 0.378300727423E+04 -0.77760E-02 -0.23737E-03 2592 0.298E-02 0.126E+00
DAV: 68 0.378300386422E+04 -0.34100E-02 -0.30873E-03 2592 0.330E-02 0.122E+00
DAV: 69 0.378300649907E+04 0.26349E-02 -0.23193E-03 2592 0.370E-02 0.122E+00
DAV: 70 0.378301276454E+04 0.62655E-02 -0.27890E-03 2592 0.323E-02 0.137E+00
DAV: 71 0.378302476930E+04 0.12005E-01 -0.74727E-04 2592 0.257E-02 0.138E+00
DAV: 72 0.378302806381E+04 0.32945E-02 -0.20089E-04 2880 0.110E-02 0.138E+00
DAV: 73 0.378302969233E+04 0.16285E-02 -0.62869E-05 2628 0.689E-03 0.138E+00
DAV: 74 0.378302921790E+04 -0.47443E-03 -0.38098E-04 2700 0.842E-03 0.133E+00
DAV: 75 0.378302471086E+04 -0.45070E-02 -0.27373E-03 2520 0.206E-02 0.125E+00
DAV: 76 0.378301592894E+04 -0.87819E-02 -0.16556E-03 2592 0.282E-02 0.121E+00
DAV: 77 0.378301081399E+04 -0.51149E-02 -0.38172E-04 2592 0.156E-02 0.125E+00
DAV: 78 0.378301178239E+04 0.96840E-03 -0.41207E-04 2592 0.109E-02 0.128E+00
DAV: 79 0.378301386628E+04 0.20839E-02 -0.33747E-04 2700 0.120E-02 0.131E+00
DAV: 80 0.378301697699E+04 0.31107E-02 -0.52065E-04 2592 0.146E-02 0.136E+00
DAV: 81 0.378302207176E+04 0.50948E-02 -0.22686E-04 2592 0.128E-02 0.137E+00
DAV: 82 0.378302479118E+04 0.27194E-02 -0.11928E-04 2448 0.772E-03 0.137E+00
DAV: 83 0.378302529710E+04 0.50591E-03 -0.43618E-04 2736 0.891E-03 0.133E+00
DAV: 84 0.378302218895E+04 -0.31081E-02 -0.66788E-04 2592 0.134E-02 0.129E+00
DAV: 85 0.378301858677E+04 -0.36022E-02 -0.18130E-03 2592 0.203E-02 0.128E+00
DAV: 86 0.378301865938E+04 0.72616E-04 -0.12377E-03 2592 0.199E-02 0.126E+00
DAV: 87 0.378301271286E+04 -0.59465E-02 -0.65233E-03 2592 0.301E-02 0.117E+00
DAV: 88 0.378299792715E+04 -0.14786E-01 -0.69691E-03 2592 0.507E-02 0.119E+00
DAV: 89 0.378299345385E+04 -0.44733E-02 -0.78776E-03 2592 0.518E-02 0.130E+00
DAV: 90 0.378300330133E+04 0.98475E-02 -0.12895E-02 2592 0.484E-02 0.142E+00
DAV: 91 0.378302265421E+04 0.19353E-01 -0.17696E-02 2592 0.671E-02 0.185E+00
DAV: 92 0.378307433044E+04 0.51676E-01 -0.12072E-02 2592 0.728E-02 0.209E+00
DAV: 93 0.378312595789E+04 0.51627E-01 -0.19796E-02 2664 0.648E-02 0.214E+00
DAV: 94 0.378316476967E+04 0.38812E-01 -0.19509E-02 2592 0.772E-02 0.253E+00
DAV: 95 0.378325679102E+04 0.92021E-01 -0.64161E-02 2592 0.116E-01 0.193E+00
DAV: 96 0.378317675551E+04 -0.80036E-01 -0.33032E-02 2592 0.115E-01 0.218E+00
DAV: 97 0.378319384708E+04 0.17092E-01 -0.42436E-02 2592 0.105E-01 0.201E+00
DAV: 98 0.378315884861E+04 -0.34998E-01 -0.37461E-02 2592 0.924E-02 0.193E+00
DAV: 99 0.378313937294E+04 -0.19476E-01 -0.15050E-02 2592 0.639E-02 0.183E+00
DAV: 100 0.378312300202E+04 -0.16371E-01 -0.15170E-02 2592 0.511E-02 0.175E+00
DAV: 101 0.378311005878E+04 -0.12943E-01 -0.84526E-03 2592 0.480E-02 0.174E+00
DAV: 102 0.378311068721E+04 0.62843E-03 -0.60384E-03 2592 0.325E-02 0.170E+00
DAV: 103 0.378310251763E+04 -0.81696E-02 -0.23842E-03 2592 0.325E-02 0.164E+00
DAV: 104 0.378309749430E+04 -0.50233E-02 -0.99190E-04 2592 0.187E-02 0.162E+00
DAV: 105 0.378308733670E+04 -0.10158E-01 -0.32724E-03 2592 0.279E-02 0.143E+00
DAV: 106 0.378306177153E+04 -0.25565E-01 -0.21847E-03 2592 0.386E-02 0.137E+00
DAV: 107 0.378305194552E+04 -0.98260E-02 -0.91376E-04 2592 0.237E-02 0.137E+00
DAV: 108 0.378305124313E+04 -0.70239E-03 -0.49987E-04 2592 0.179E-02 0.141E+00
DAV: 109 0.378305632484E+04 0.50817E-02 -0.43071E-04 2664 0.151E-02 0.147E+00
DAV: 110 0.378306487048E+04 0.85456E-02 -0.15008E-03 2664 0.186E-02 0.163E+00
DAV: 111 0.378308653926E+04 0.21669E-01 -0.23680E-03 2592 0.263E-02 0.156E+00
DAV: 112 0.378308284577E+04 -0.36935E-02 -0.14412E-03 2592 0.218E-02 0.167E+00
DAV: 113 0.378309902626E+04 0.16180E-01 -0.17838E-03 2592 0.235E-02 0.172E+00
DAV: 114 0.378310959779E+04 0.10572E-01 -0.12913E-03 2592 0.243E-02 0.180E+00
DAV: 115 0.378311886031E+04 0.92625E-02 -0.90143E-04 2592 0.210E-02 0.173E+00
DAV: 116 0.378311262665E+04 -0.62337E-02 -0.47319E-04 2592 0.146E-02 0.178E+00
DAV: 117 0.378311834569E+04 0.57190E-02 -0.23924E-04 2196 0.771E-03 0.174E+00
DAV: 118 0.378311498719E+04 -0.33585E-02 -0.15943E-04 2016 0.545E-03 0.175E+00
DAV: 119 0.378311610541E+04 0.11182E-02 -0.24378E-04 2160 0.650E-03 0.169E+00
DAV: 120 0.378310768770E+04 -0.84177E-02 -0.52289E-04 2700 0.122E-02 0.164E+00
DAV: 121 0.378309950601E+04 -0.81817E-02 -0.64686E-04 2700 0.145E-02 0.159E+00
DAV: 122 0.378309184278E+04 -0.76632E-02 -0.39293E-04 2592 0.135E-02 0.156E+00
DAV: 123 0.378308548883E+04 -0.63540E-02 -0.28819E-04 2556 0.112E-02 0.155E+00
DAV: 124 0.378308133555E+04 -0.41533E-02 -0.34861E-04 2592 0.107E-02 0.153E+00
DAV: 125 0.378307743179E+04 -0.39038E-02 -0.25878E-03 2664 0.192E-02 0.159E+00
DAV: 126 0.378307802105E+04 0.58926E-03 -0.55529E-03 2592 0.347E-02 0.145E+00
DAV: 127 0.378305930169E+04 -0.18719E-01 -0.69255E-03 2592 0.379E-02 0.158E+00
DAV: 128 0.378306745902E+04 0.81573E-02 -0.54781E-03 2592 0.420E-02 0.157E+00
DAV: 129 0.378306970763E+04 0.22486E-02 -0.13306E-03 2592 0.272E-02 0.161E+00
DAV: 130 0.378307497107E+04 0.52634E-02 -0.82994E-04 2736 0.174E-02 0.160E+00
DAV: 131 0.378307624511E+04 0.12740E-02 -0.42238E-04 2592 0.173E-02 0.160E+00
DAV: 132 0.378307637454E+04 0.12943E-03 -0.20395E-04 2376 0.116E-02 0.160E+00
DAV: 133 0.378307682833E+04 0.45380E-03 -0.18026E-04 2448 0.939E-03 0.160E+00
DAV: 134 0.378307743275E+04 0.60442E-03 -0.10703E-04 2448 0.781E-03 0.160E+00
DAV: 135 0.378305372493E+04 -0.23708E-01 -0.89192E-02 3168 0.940E-02 0.146E+00
DAV: 136 0.378299963373E+04 -0.54091E-01 -0.10151E-01 2592 0.192E-01 0.190E+00
DAV: 137 0.378302346466E+04 0.23831E-01 -0.26662E-02 2628 0.128E-01 0.189E+00
DAV: 138 0.378305569426E+04 0.32230E-01 -0.14786E-02 2592 0.443E-02 0.158E+00
DAV: 139 0.378302713263E+04 -0.28562E-01 -0.10260E-02 2592 0.430E-02 0.169E+00
DAV: 140 0.378303998755E+04 0.12855E-01 -0.23259E-02 2592 0.490E-02 0.118E+00
DAV: 141 0.378299150007E+04 -0.48487E-01 -0.10344E-02 2592 0.690E-02 0.127E+00
DAV: 142 0.378299378681E+04 0.22867E-02 -0.69198E-03 2592 0.402E-02 0.109E+00
DAV: 143 0.378297127943E+04 -0.22507E-01 -0.54511E-03 2592 0.411E-02 0.112E+00
DAV: 144 0.378296611836E+04 -0.51611E-02 -0.10249E-02 2592 0.527E-02 0.109E+00
DAV: 145 0.378295913016E+04 -0.69882E-02 -0.73966E-03 2592 0.611E-02 0.117E+00
DAV: 146 0.378297152252E+04 0.12392E-01 -0.40016E-03 2592 0.357E-02 0.103E+00
DAV: 147 0.378296073350E+04 -0.10789E-01 -0.10345E-03 2592 0.234E-02 0.103E+00
DAV: 148 0.378296284492E+04 0.21114E-02 -0.18528E-03 2736 0.159E-02 0.891E-01
DAV: 149 0.378295309909E+04 -0.97458E-02 -0.52026E-04 2592 0.184E-02 0.893E-01
DAV: 150 0.378295300959E+04 -0.89502E-04 -0.10424E-03 2592 0.122E-02 0.804E-01
DAV: 151 0.378294651406E+04 -0.64955E-02 -0.50157E-04 2592 0.174E-02 0.825E-01
DAV: 152 0.378294673252E+04 0.21846E-03 -0.56576E-04 2664 0.111E-02 0.745E-01
DAV: 153 0.378294185149E+04 -0.48810E-02 -0.13406E-03 2592 0.178E-02 0.641E-01
DAV: 154 0.378293741364E+04 -0.44378E-02 -0.14304E-03 2592 0.230E-02 0.602E-01
DAV: 155 0.378293620953E+04 -0.12041E-02 -0.37549E-03 2664 0.288E-02 0.744E-01
DAV: 156 0.378294513214E+04 0.89226E-02 -0.11293E-02 2592 0.513E-02 0.111E+00
DAV: 157 0.378297287483E+04 0.27743E-01 -0.13199E-02 2592 0.682E-02 0.150E+00
DAV: 158 0.378300689592E+04 0.34021E-01 -0.42847E-03 2592 0.537E-02 0.161E+00
DAV: 159 0.378302119213E+04 0.14296E-01 -0.60842E-04 2592 0.212E-02 0.164E+00
DAV: 160 0.378302686557E+04 0.56734E-02 -0.14331E-03 2808 0.149E-02 0.162E+00
DAV: 161 0.378302611577E+04 -0.74980E-03 -0.61373E-04 2736 0.151E-02 0.160E+00
DAV: 162 0.378302560761E+04 -0.50816E-03 -0.13136E-04 2808 0.977E-03 0.158E+00
DAV: 163 0.378302387729E+04 -0.17303E-02 -0.10401E-04 2520 0.669E-03 0.156E+00
DAV: 164 0.378302263137E+04 -0.12459E-02 -0.83569E-05 2592 0.605E-03 0.154E+00
DAV: 165 0.378302134124E+04 -0.12901E-02 -0.41560E-04 2592 0.864E-03 0.155E+00
DAV: 166 0.378302172406E+04 0.38282E-03 -0.23638E-04 2592 0.886E-03 0.154E+00
DAV: 167 0.378301980262E+04 -0.19214E-02 -0.10184E-04 2196 0.716E-03 0.153E+00
DAV: 168 0.378301846669E+04 -0.13359E-02 -0.10389E-04 2304 0.632E-03 0.150E+00
DAV: 169 0.378301649963E+04 -0.19671E-02 -0.26785E-04 2412 0.846E-03 0.142E+00
DAV: 170 0.378300857957E+04 -0.79201E-02 -0.16939E-02 2880 0.364E-02 0.163E+00
DAV: 171 0.378302089222E+04 0.12313E-01 -0.49978E-03 2592 0.524E-02 0.160E+00
DAV: 172 0.378302724311E+04 0.63509E-02 -0.46384E-03 2592 0.416E-02 0.167E+00
DAV: 173 0.378304229238E+04 0.15049E-01 -0.82048E-03 2628 0.409E-02 0.186E+00
DAV: 174 0.378307311467E+04 0.30822E-01 -0.26457E-02 2592 0.576E-02 0.236E+00
DAV: 175 0.378315754989E+04 0.84435E-01 -0.17909E-02 2592 0.905E-02 0.230E+00
DAV: 176 0.378318720321E+04 0.29653E-01 -0.88345E-03 2592 0.398E-02 0.200E+00
DAV: 177 0.378314595037E+04 -0.41253E-01 -0.87498E-03 2592 0.395E-02 0.221E+00
DAV: 178 0.378317265600E+04 0.26706E-01 -0.53122E-03 2592 0.299E-02 0.200E+00
DAV: 179 0.378314681113E+04 -0.25845E-01 -0.34069E-03 2592 0.237E-02 0.215E+00
DAV: 180 0.378315814953E+04 0.11338E-01 -0.85082E-03 2700 0.254E-02
4030 T= ****** E= 0.66426434E+04 F= 0.37831581E+04 E0= 0.37833367E+04 EK= 0.28595E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.355178105352E+04 -0.23137E+03 -0.42712E+03 2736 0.952E+01 0.295E+02
DAV: 2 0.362032009313E+04 0.68539E+02 -0.10275E+03 3744 0.304E+01 0.181E+02
DAV: 3 0.292662142526E+04 -0.69370E+03 -0.65317E+03 4248 0.516E+01 0.101E+02
DAV: 4 0.344771309463E+04 0.52109E+03 -0.50168E+03 4032 0.398E+01 0.627E+01
DAV: 5 0.360701431196E+04 0.15930E+03 -0.12436E+03 3852 0.296E+01 0.436E+01
DAV: 6 0.364412928458E+04 0.37115E+02 -0.23523E+02 3276 0.118E+01 0.337E+01
DAV: 7 0.366361329242E+04 0.19484E+02 -0.43327E+01 3420 0.485E+00 0.290E+01
DAV: 8 0.366709771001E+04 0.34844E+01 -0.10486E+02 3852 0.464E+00 0.285E+01
DAV: 9 0.367201876358E+04 0.49211E+01 -0.68695E+01 3204 0.460E+00 0.259E+01
DAV: 10 0.367607505320E+04 0.40563E+01 -0.47307E+01 3168 0.402E+00 0.221E+01
DAV: 11 0.368020024669E+04 0.41252E+01 -0.27670E+01 2952 0.288E+00 0.182E+01
DAV: 12 0.367850594601E+04 -0.16943E+01 -0.29940E+01 3060 0.216E+00 0.201E+01
DAV: 13 0.368188012517E+04 0.33742E+01 -0.16671E+01 3456 0.188E+00 0.158E+01
DAV: 14 0.368103900705E+04 -0.84112E+00 -0.23973E+01 3636 0.202E+00 0.176E+01
DAV: 15 0.368018560290E+04 -0.85340E+00 -0.33996E+01 3240 0.264E+00 0.207E+01
DAV: 16 0.368314540946E+04 0.29598E+01 -0.22749E+01 3024 0.212E+00 0.127E+01
DAV: 17 0.368252586819E+04 -0.61954E+00 -0.90897E+00 3132 0.142E+00 0.957E+00
DAV: 18 0.368232360283E+04 -0.20227E+00 -0.77989E+00 2772 0.111E+00 0.897E+00
DAV: 19 0.368253726721E+04 0.21366E+00 -0.29128E+00 3024 0.888E-01 0.519E+00
DAV: 20 0.368215223597E+04 -0.38503E+00 -0.95266E-01 2952 0.569E-01 0.449E+00
DAV: 21 0.368208939238E+04 -0.62844E-01 -0.13103E+00 3276 0.405E-01 0.498E+00
DAV: 22 0.368157085260E+04 -0.51854E+00 -0.35066E+00 3456 0.674E-01 0.800E+00
DAV: 23 0.368196077754E+04 0.38992E+00 -0.44885E+00 3096 0.778E-01 0.681E+00
DAV: 24 0.368192150167E+04 -0.39276E-01 -0.24044E+00 3168 0.783E-01 0.531E+00
DAV: 25 0.368157425095E+04 -0.34725E+00 -0.31883E+00 3240 0.869E-01 0.653E+00
DAV: 26 0.368183210278E+04 0.25785E+00 -0.18216E+00 2988 0.716E-01 0.483E+00
DAV: 27 0.368168705170E+04 -0.14505E+00 -0.50872E-01 2880 0.448E-01 0.353E+00
DAV: 28 0.368162034428E+04 -0.66707E-01 -0.58205E-01 3240 0.334E-01 0.275E+00
DAV: 29 0.368147865650E+04 -0.14169E+00 -0.32982E-01 2880 0.342E-01 0.246E+00
DAV: 30 0.368150053229E+04 0.21876E-01 -0.45457E-01 3024 0.271E-01 0.220E+00
DAV: 31 0.368146541773E+04 -0.35115E-01 -0.13586E-01 2880 0.225E-01 0.161E+00
DAV: 32 0.368144052861E+04 -0.24889E-01 -0.13741E-01 2988 0.193E-01 0.112E+00
DAV: 33 0.368136605941E+04 -0.74469E-01 -0.19944E-01 3060 0.208E-01 0.177E+00
DAV: 34 0.368140690877E+04 0.40849E-01 -0.16919E-01 2844 0.213E-01 0.118E+00
DAV: 35 0.368138820396E+04 -0.18705E-01 -0.69465E-02 2988 0.163E-01 0.976E-01
DAV: 36 0.368138372529E+04 -0.44787E-02 -0.47922E-02 2844 0.120E-01 0.979E-01
DAV: 37 0.368137253034E+04 -0.11195E-01 -0.46430E-02 2880 0.110E-01 0.891E-01
DAV: 38 0.368136096927E+04 -0.11561E-01 -0.52873E-02 3132 0.113E-01 0.115E+00
DAV: 39 0.368137468879E+04 0.13720E-01 -0.50411E-02 2808 0.122E-01 0.112E+00
DAV: 40 0.368138795280E+04 0.13264E-01 -0.18513E-02 2844 0.102E-01 0.729E-01
DAV: 41 0.368137861372E+04 -0.93391E-02 -0.59478E-03 2808 0.541E-02 0.617E-01
DAV: 42 0.368137112363E+04 -0.74901E-02 -0.92364E-03 2844 0.485E-02 0.656E-01
DAV: 43 0.368136897677E+04 -0.21469E-02 -0.99730E-03 2880 0.534E-02 0.537E-01
DAV: 44 0.368136192065E+04 -0.70561E-02 -0.49797E-03 3132 0.545E-02 0.430E-01
DAV: 45 0.368135844160E+04 -0.34790E-02 -0.59337E-03 2880 0.418E-02 0.318E-01
DAV: 46 0.368135300839E+04 -0.54332E-02 -0.53037E-03 2988 0.419E-02 0.308E-01
DAV: 47 0.368134986293E+04 -0.31455E-02 -0.69130E-03 2880 0.462E-02 0.448E-01
DAV: 48 0.368135259066E+04 0.27277E-02 -0.40968E-03 2844 0.470E-02 0.549E-01
DAV: 49 0.368135843246E+04 0.58418E-02 -0.24870E-03 2880 0.324E-02 0.562E-01
DAV: 50 0.368136223679E+04 0.38043E-02 -0.85340E-04 2880 0.232E-02 0.570E-01
DAV: 51 0.368136501633E+04 0.27795E-02 -0.30277E-04 2880 0.152E-02 0.559E-01
DAV: 52 0.368136558081E+04 0.56447E-03 -0.87052E-04 2736 0.112E-02 0.522E-01
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DAV: 54 0.368135689066E+04 -0.61741E-02 -0.38499E-03 2880 0.285E-02 0.251E-01
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DAV: 40 0.409238996397E+04 -0.51454E-02 -0.21338E-02 3024 0.838E-02 0.563E-01
DAV: 41 0.409238285726E+04 -0.71067E-02 -0.22070E-02 2880 0.930E-02 0.595E-01
DAV: 42 0.409238346359E+04 0.60633E-03 -0.11404E-02 3024 0.777E-02 0.553E-01
DAV: 43 0.409238611637E+04 0.26528E-02 -0.56578E-03 3132 0.536E-02 0.511E-01
DAV: 44 0.409238574693E+04 -0.36943E-03 -0.26957E-03 2988 0.363E-02 0.449E-01
DAV: 45 0.409238346092E+04 -0.22860E-02 -0.26260E-03 3024 0.288E-02 0.326E-01
DAV: 46 0.409237528215E+04 -0.81788E-02 -0.91690E-03 3096 0.444E-02 0.384E-01
DAV: 47 0.409237090118E+04 -0.43810E-02 -0.11621E-02 2880 0.619E-02 0.511E-01
DAV: 48 0.409237389109E+04 0.29899E-02 -0.68940E-03 2844 0.604E-02 0.703E-01
DAV: 49 0.409238406430E+04 0.10173E-01 -0.24619E-03 2952 0.438E-02 0.709E-01
DAV: 50 0.409238815115E+04 0.40868E-02 -0.84487E-04 2916 0.245E-02 0.668E-01
DAV: 51 0.409238735017E+04 -0.80097E-03 -0.12449E-03 2988 0.193E-02 0.540E-01
DAV: 52 0.409238185851E+04 -0.54917E-02 -0.26625E-03 2880 0.266E-02 0.349E-01
DAV: 53 0.409237328556E+04 -0.85729E-02 -0.38095E-03 2880 0.347E-02 0.216E-01
DAV: 54 0.409236664435E+04 -0.66412E-02 -0.58571E-03 2808 0.446E-02 0.470E-01
DAV: 55 0.409236991809E+04 0.32737E-02 -0.33139E-03 2880 0.483E-02 0.613E-01
DAV: 56 0.409237553017E+04 0.56121E-02 -0.21157E-03 2808 0.366E-02 0.622E-01
DAV: 57 0.409237837952E+04 0.28493E-02 -0.15126E-03 2880 0.299E-02 0.617E-01
DAV: 58 0.409238054867E+04 0.21692E-02 -0.89288E-04 2880 0.241E-02 0.622E-01
DAV: 59 0.409238223343E+04 0.16848E-02 -0.41412E-04 2880 0.184E-02 0.652E-01
DAV: 60 0.409238479415E+04 0.25607E-02 -0.39342E-04 3024 0.151E-02 0.605E-01
DAV: 61 0.409238412931E+04 -0.66484E-03 -0.27881E-04 2736 0.126E-02 0.662E-01
DAV: 62 0.409238659246E+04 0.24631E-02 -0.15708E-04 2700 0.979E-03 0.700E-01
DAV: 63 0.409238873812E+04 0.21457E-02 -0.30758E-04 2736 0.103E-02 0.742E-01
DAV: 64 0.409239100088E+04 0.22628E-02 -0.41737E-04 2700 0.144E-02 0.762E-01
DAV: 65 0.409239323574E+04 0.22349E-02 -0.98222E-04 2880 0.189E-02 0.737E-01
DAV: 66 0.409239339871E+04 0.16297E-03 -0.15308E-03 2988 0.254E-02 0.746E-01
DAV: 67 0.409239490319E+04 0.15045E-02 -0.11263E-03 2880 0.261E-02 0.782E-01
DAV: 68 0.409239744151E+04 0.25383E-02 -0.10164E-03 2880 0.217E-02 0.845E-01
DAV: 69 0.409240293538E+04 0.54939E-02 -0.47310E-04 2880 0.186E-02 0.883E-01
DAV: 70 0.409240641104E+04 0.34757E-02 -0.40531E-04 2736 0.124E-02 0.922E-01
DAV: 71 0.409240863225E+04 0.22212E-02 -0.23279E-04 2988 0.119E-02 0.955E-01
DAV: 72 0.409241114576E+04 0.25135E-02 -0.14675E-04 2592 0.871E-03 0.952E-01
DAV: 73 0.409241164089E+04 0.49512E-03 -0.48333E-05 2232 0.654E-03 0.947E-01
DAV: 74 0.409241150628E+04 -0.13461E-03 -0.56068E-05 2160 0.487E-03 0.919E-01
DAV: 75 0.409240988433E+04 -0.16219E-02 -0.40662E-04 2844 0.819E-03 0.830E-01
DAV: 76 0.409240610311E+04 -0.37812E-02 -0.29959E-04 2844 0.110E-02 0.779E-01
DAV: 77 0.409240309493E+04 -0.30082E-02 -0.20550E-04 2772 0.102E-02 0.727E-01
DAV: 78 0.409239949459E+04 -0.36003E-02 -0.21972E-04 2736 0.926E-03 0.678E-01
DAV: 79 0.409239605297E+04 -0.34416E-02 -0.17026E-04 2880 0.992E-03 0.646E-01
DAV: 80 0.409239384598E+04 -0.22070E-02 -0.21227E-04 2880 0.964E-03 0.642E-01
DAV: 81 0.409239253690E+04 -0.13091E-02 -0.12782E-04 2844 0.842E-03 0.621E-01
DAV: 82 0.409239130388E+04 -0.12330E-02 -0.17130E-04 2520 0.713E-03 0.620E-01
DAV: 83 0.409239022196E+04 -0.10819E-02 -0.21832E-04 2736 0.914E-03 0.643E-01
DAV: 84 0.409239032039E+04 0.98438E-04 -0.35290E-04 2736 0.117E-02 0.705E-01
DAV: 85 0.409239249013E+04 0.21697E-02 -0.23391E-04 2880 0.131E-02 0.718E-01
DAV: 86 0.409239382252E+04 0.13324E-02 -0.12641E-04 2772 0.758E-03 0.730E-01
DAV: 87 0.409239443545E+04 0.61293E-03 -0.12525E-04 2484 0.660E-03 0.708E-01
DAV: 88 0.409239349790E+04 -0.93755E-03 -0.28675E-04 2772 0.924E-03 0.656E-01
DAV: 89 0.409239111050E+04 -0.23874E-02 -0.26397E-04 2880 0.120E-02 0.632E-01
DAV: 90 0.409238969569E+04 -0.14148E-02 -0.19816E-04 2736 0.118E-02 0.674E-01
DAV: 91 0.409239131291E+04 0.16172E-02 -0.67313E-05 2484 0.727E-03 0.682E-01
DAV: 92 0.409239228368E+04 0.97076E-03 -0.29133E-05 2160 0.480E-03 0.685E-01
DAV: 93 0.409239277259E+04 0.48891E-03 -0.22761E-05 2196 0.377E-03 0.690E-01
DAV: 94 0.409239330405E+04 0.53147E-03 -0.18373E-05 2160 0.314E-03 0.703E-01
DAV: 95 0.409239404348E+04 0.73942E-03 -0.38538E-05 2124 0.318E-03 0.722E-01
DAV: 96 0.409239499170E+04 0.94823E-03 -0.30092E-05 2340 0.425E-03 0.732E-01
DAV: 97 0.409239555564E+04 0.56394E-03 -0.70686E-05 2232 0.403E-03 0.756E-01
DAV: 98 0.409239661078E+04 0.10551E-02 -0.52975E-05 2592 0.613E-03 0.767E-01
DAV: 99 0.409239723834E+04 0.62756E-03 -0.29653E-05 2304 0.463E-03 0.777E-01
DAV: 100 0.409239777001E+04 0.53167E-03 -0.38335E-05 2160 0.446E-03 0.784E-01
DAV: 101 0.409239821065E+04 0.44064E-03 -0.76017E-05 2160 0.516E-03 0.804E-01
DAV: 102 0.409239905249E+04 0.84184E-03 -0.65864E-05 2520 0.613E-03 0.815E-01
DAV: 103 0.409239965836E+04 0.60587E-03 -0.34731E-05 2232 0.517E-03 0.823E-01
DAV: 104 0.409240015563E+04 0.49727E-03 -0.51001E-05 2196 0.433E-03 0.838E-01
DAV: 105 0.409239588468E+04 -0.42709E-02 -0.23103E-02 3240 0.525E-02 0.672E-01
DAV: 106 0.409238533854E+04 -0.10546E-01 -0.92572E-03 2772 0.881E-02 0.482E-01
DAV: 107 0.409237722030E+04 -0.81182E-02 -0.37511E-03 2880 0.478E-02 0.439E-01
DAV: 108 0.409237530371E+04 -0.19166E-02 -0.25693E-03 2916 0.388E-02 0.408E-01
DAV: 109 0.409237338113E+04 -0.19226E-02 -0.20376E-03 2844 0.309E-02 0.374E-01
DAV: 110 0.409237073447E+04 -0.26467E-02 -0.14713E-03 2844 0.306E-02 0.310E-01
DAV: 111 0.409236868889E+04 -0.20456E-02 -0.11405E-03 2880 0.253E-02 0.318E-01
DAV: 112 0.409236880713E+04 0.11824E-03 -0.66729E-04 2880 0.224E-02 0.338E-01
DAV: 113 0.409237026061E+04 0.14535E-02 -0.25049E-04 2880 0.153E-02 0.337E-01
DAV: 114 0.409237123514E+04 0.97453E-03 -0.96002E-05 2736 0.918E-03 0.349E-01
DAV: 115 0.409237188935E+04 0.65420E-03 -0.17088E-04 2664 0.803E-03 0.349E-01
DAV: 116 0.409237183146E+04 -0.57882E-04 -0.17794E-04 2808 0.925E-03 0.359E-01
DAV: 117 0.409237224411E+04 0.41265E-03 -0.62057E-05 2160 0.627E-03 0.338E-01
DAV: 118 0.409237167420E+04 -0.56991E-03 -0.47725E-05 2160 0.504E-03 0.316E-01
DAV: 119 0.409237097721E+04 -0.69699E-03 -0.12047E-04 2376 0.604E-03 0.275E-01
DAV: 120 0.409236976100E+04 -0.12162E-02 -0.30699E-04 2592 0.102E-02 0.266E-01
DAV: 121 0.409236906370E+04 -0.69729E-03 -0.26776E-04 2736 0.126E-02 0.262E-01
DAV: 122 0.409236885720E+04 -0.20650E-03 -0.15628E-04 2664 0.104E-02 0.267E-01
DAV: 123 0.409236905112E+04 0.19392E-03 -0.11517E-04 2592 0.904E-03 0.283E-01
DAV: 124 0.409236959297E+04 0.54185E-03 -0.92694E-05 2448 0.769E-03 0.300E-01
DAV: 125 0.409237022752E+04 0.63455E-03 -0.21934E-04 2592 0.856E-03 0.356E-01
DAV: 126 0.409237198655E+04 0.17590E-02 -0.18746E-04 2736 0.100E-02 0.398E-01
DAV: 127 0.409237377480E+04 0.17882E-02 -0.21663E-04 2736 0.919E-03 0.451E-01
DAV: 128 0.409237608762E+04 0.23128E-02 -0.32218E-04 2880 0.102E-02 0.522E-01
DAV: 129 0.409237917700E+04 0.30894E-02 -0.36651E-04 2808 0.115E-02 0.601E-01
DAV: 130 0.409238293579E+04 0.37588E-02 -0.67328E-03 3096 0.303E-02 0.687E-01
DAV: 131 0.409238943692E+04 0.65011E-02 -0.26784E-03 2700 0.493E-02 0.677E-01
DAV: 132 0.409239140230E+04 0.19654E-02 -0.70018E-04 3060 0.252E-02 0.663E-01
DAV: 133 0.409239157537E+04 0.17307E-03 -0.44951E-04 2844 0.163E-02 0.685E-01
DAV: 134 0.409239246076E+04 0.88539E-03 -0.30832E-04 2664 0.130E-02 0.728E-01
DAV: 135 0.409239479360E+04 0.23328E-02 -0.35669E-04 3024 0.125E-02 0.774E-01
DAV: 136 0.409239728341E+04 0.24898E-02 -0.32808E-04 2808 0.122E-02 0.815E-01
DAV: 137 0.409239938501E+04 0.21016E-02 -0.21466E-04 2808 0.113E-02 0.858E-01
DAV: 138 0.409240143886E+04 0.20539E-02 -0.30614E-04 2664 0.993E-03 0.899E-01
DAV: 139 0.409240312686E+04 0.16880E-02 -0.40948E-04 2628 0.126E-02 0.938E-01
DAV: 140 0.409240526609E+04 0.21392E-02 -0.34507E-04 2592 0.135E-02 0.968E-01
DAV: 141 0.409240674045E+04 0.14744E-02 -0.19861E-04 2592 0.118E-02 0.988E-01
DAV: 142 0.409240780707E+04 0.10666E-02 -0.93900E-05 2592 0.861E-03 0.100E+00
DAV: 143 0.409240871209E+04 0.90503E-03 -0.80381E-05 2700 0.678E-03 0.101E+00
DAV: 144 0.409240939458E+04 0.68249E-03 -0.56559E-05 2484 0.617E-03 0.102E+00
DAV: 145 0.409240985787E+04 0.46329E-03 -0.88308E-05 2412 0.574E-03 0.100E+00
DAV: 146 0.409240930508E+04 -0.55280E-03 -0.60061E-05 2268 0.619E-03 0.101E+00
DAV: 147 0.409240946165E+04 0.15657E-03 -0.26997E-05 2016 0.427E-03 0.101E+00
DAV: 148 0.409240941250E+04 -0.49149E-04 -0.14741E-05 1836 0.326E-03 0.101E+00
DAV: 149 0.409240907628E+04 -0.33622E-03 -0.28589E-05 1656 0.300E-03 0.996E-01
DAV: 150 0.409240849553E+04 -0.58075E-03 -0.20442E-04 2376 0.607E-03 0.943E-01
DAV: 151 0.409240616501E+04 -0.23305E-02 -0.17385E-04 2700 0.101E-02 0.917E-01
DAV: 152 0.409240485934E+04 -0.13057E-02 -0.40642E-04 2664 0.109E-02 0.880E-01
DAV: 153 0.409240384091E+04 -0.10184E-02 -0.57420E-04 2664 0.154E-02 0.852E-01
DAV: 154 0.409240395033E+04 0.10943E-03 -0.60594E-04 2664 0.175E-02 0.847E-01
DAV: 155 0.409240514934E+04 0.11990E-02 -0.36061E-04 2664 0.164E-02 0.868E-01
DAV: 156 0.409240560138E+04 0.45203E-03 -0.55852E-05 2448 0.734E-03 0.874E-01
DAV: 157 0.409240607995E+04 0.47857E-03 -0.12159E-05 1800 0.382E-03 0.878E-01
DAV: 158 0.409240639018E+04 0.31023E-03 -0.13964E-05 1620 0.248E-03 0.880E-01
DAV: 159 0.409240662777E+04 0.23759E-03 -0.48526E-06 1584 0.247E-03 0.880E-01
DAV: 160 0.409240668645E+04 0.58681E-04 -0.19895E-05 1512 0.196E-03 0.884E-01
DAV: 161 0.409240688526E+04 0.19881E-03 -0.76285E-06 1620 0.263E-03 0.885E-01
DAV: 162 0.409240691638E+04 0.31114E-04 -0.33168E-06 1404 0.164E-03 0.888E-01
DAV: 163 0.409240702642E+04 0.11004E-03 -0.27857E-06 1404 0.144E-03 0.891E-01
DAV: 164 0.409240712607E+04 0.99654E-04 -0.30715E-06 1404 0.143E-03 0.892E-01
DAV: 165 0.409240648313E+04 -0.64294E-03 -0.19603E-03 3168 0.150E-02 0.997E-01
DAV: 166 0.409240938189E+04 0.28988E-02 -0.87819E-04 2592 0.265E-02 0.100E+00
DAV: 167 0.409241079629E+04 0.14144E-02 -0.32195E-04 2592 0.174E-02 0.102E+00
DAV: 168 0.409241197551E+04 0.11792E-02 -0.18178E-04 2412 0.124E-02 0.103E+00
DAV: 169 0.409241349433E+04 0.15188E-02 -0.11635E-04 2412 0.103E-02 0.104E+00
DAV: 170 0.409241299281E+04 -0.50152E-03 -0.38454E-03 3348 0.247E-02 0.125E+00
DAV: 171 0.409242257629E+04 0.95835E-02 -0.17028E-03 2700 0.395E-02 0.125E+00
DAV: 172 0.409242547098E+04 0.28947E-02 -0.50272E-04 2592 0.220E-02 0.124E+00
DAV: 173 0.409242646081E+04 0.98983E-03 -0.22160E-04 2664 0.130E-02 0.119E+00
DAV: 174 0.409242500567E+04 -0.14551E-02 -0.15844E-04 2484 0.930E-03 0.116E+00
DAV: 175 0.409242154944E+04 -0.34562E-02 -0.49549E-03 3348 0.255E-02 0.123E+00
DAV: 176 0.409242791303E+04 0.63636E-02 -0.40195E-03 2592 0.485E-02 0.114E+00
DAV: 177 0.409242714515E+04 -0.76788E-03 -0.17488E-03 2592 0.374E-02 0.108E+00
DAV: 178 0.409242378311E+04 -0.33620E-02 -0.11475E-03 2592 0.260E-02 0.994E-01
DAV: 179 0.409241751980E+04 -0.62633E-02 -0.12543E-03 2592 0.232E-02 0.955E-01
DAV: 180 0.409241160121E+04 -0.59186E-02 -0.15205E-02 2880 0.429E-02
4039 T= 98719. E= 0.54832997E+04 F= 0.40924116E+04 E0= 0.40925817E+04 EK= 0.13909E+04 SP= 0.00E+00 SK= 0.00E+00
4040 T= ****** E= 0.10201380E+04 F= -.59587032E+03 E0= -.59587032E+03 EK= 0.16160E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.374720599252E+04 -0.34521E+03 -0.10343E+04 2880 0.159E+02
DAV: 2 0.367205787775E+04 -0.75148E+02 -0.72415E+02 3348 0.328E+01
DAV: 3 0.367020448464E+04 -0.18534E+01 -0.17991E+01 3276 0.413E+00
DAV: 4 0.367012703225E+04 -0.77452E-01 -0.77288E-01 3348 0.714E-01 0.605E+02
DAV: 5 0.403933951360E+04 0.36921E+03 -0.20657E+03 3780 0.374E+01 0.361E+02
DAV: 6 0.297420124375E+04 -0.10651E+04 -0.13928E+04 4860 0.795E+01 0.119E+02
DAV: 7 0.400840786372E+04 0.10342E+04 -0.77150E+03 4896 0.570E+01 0.686E+01
DAV: 8 0.410976534231E+04 0.10136E+03 -0.24113E+03 3456 0.445E+01 0.491E+01
DAV: 9 0.415659325549E+04 0.46828E+02 -0.40803E+02 3276 0.173E+01 0.383E+01
DAV: 10 0.417500331018E+04 0.18410E+02 -0.93877E+01 3564 0.565E+00 0.340E+01
DAV: 11 0.418696614235E+04 0.11963E+02 -0.46000E+01 3456 0.405E+00 0.336E+01
DAV: 12 0.419604419784E+04 0.90781E+01 -0.10846E+02 3924 0.484E+00 0.301E+01
DAV: 13 0.420040049033E+04 0.43563E+01 -0.11736E+02 3816 0.580E+00 0.291E+01
DAV: 14 0.420777997441E+04 0.73795E+01 -0.62742E+01 3708 0.453E+00 0.212E+01
DAV: 15 0.420804324418E+04 0.26327E+00 -0.32367E+01 3492 0.356E+00 0.205E+01
DAV: 16 0.420752845821E+04 -0.51479E+00 -0.41479E+01 3816 0.301E+00 0.198E+01
DAV: 17 0.420910288521E+04 0.15744E+01 -0.23719E+01 3744 0.239E+00 0.164E+01
DAV: 18 0.420870731082E+04 -0.39557E+00 -0.20590E+01 3384 0.222E+00 0.171E+01
DAV: 19 0.420901285037E+04 0.30554E+00 -0.23184E+01 3024 0.208E+00 0.163E+01
DAV: 20 0.420921063356E+04 0.19778E+00 -0.26989E+01 3420 0.188E+00 0.128E+01
DAV: 21 0.420900263918E+04 -0.20799E+00 -0.13908E+01 3420 0.184E+00 0.133E+01
DAV: 22 0.420988185397E+04 0.87921E+00 -0.79894E+00 3204 0.144E+00 0.961E+00
DAV: 23 0.420940883309E+04 -0.47302E+00 -0.42560E+00 2880 0.108E+00 0.694E+00
DAV: 24 0.420906246414E+04 -0.34637E+00 -0.35724E+00 3168 0.936E-01 0.745E+00
DAV: 25 0.420904127286E+04 -0.21191E-01 -0.23895E+00 3168 0.835E-01 0.623E+00
DAV: 26 0.420900940512E+04 -0.31868E-01 -0.22368E+00 3240 0.767E-01 0.565E+00
DAV: 27 0.420889203606E+04 -0.11737E+00 -0.25505E+00 2952 0.688E-01 0.623E+00
DAV: 28 0.420901475038E+04 0.12271E+00 -0.22452E+00 3348 0.651E-01 0.415E+00
DAV: 29 0.420872626962E+04 -0.28848E+00 -0.12437E+00 3060 0.618E-01 0.343E+00
DAV: 30 0.420868608645E+04 -0.40183E-01 -0.69742E-01 2844 0.450E-01 0.298E+00
DAV: 31 0.420868410431E+04 -0.19821E-02 -0.34554E-01 2916 0.345E-01 0.188E+00
DAV: 32 0.420854208678E+04 -0.14202E+00 -0.25991E-01 2880 0.272E-01 0.232E+00
DAV: 33 0.420859357254E+04 0.51486E-01 -0.23269E-01 3060 0.272E-01 0.178E+00
DAV: 34 0.420851888856E+04 -0.74684E-01 -0.24808E-01 2880 0.254E-01 0.178E+00
DAV: 35 0.420853501184E+04 0.16123E-01 -0.89410E-02 2916 0.220E-01 0.109E+00
DAV: 36 0.420849433665E+04 -0.40675E-01 -0.68322E-02 2988 0.159E-01 0.125E+00
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DAV: 7 0.385178100692E+04 -0.13178E+03 -0.49949E+03 4032 0.369E+01 0.828E+01
DAV: 8 0.412270917964E+04 0.27093E+03 -0.14696E+03 3708 0.307E+01 0.531E+01
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DAV: 15 0.416255127855E+04 0.20430E+01 -0.45658E+01 3564 0.267E+00 0.164E+01
DAV: 16 0.416066787814E+04 -0.18834E+01 -0.33961E+01 4104 0.247E+00 0.220E+01
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DAV: 22 0.416250646057E+04 0.35092E+00 -0.72505E+00 3168 0.120E+00 0.853E+00
DAV: 23 0.416254948734E+04 0.43027E-01 -0.34185E+00 2988 0.966E-01 0.550E+00
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DAV: 27 0.416193840730E+04 -0.27779E-01 -0.12404E+00 2952 0.606E-01 0.386E+00
DAV: 28 0.416183785377E+04 -0.10055E+00 -0.89723E-01 3168 0.520E-01 0.345E+00
DAV: 29 0.416186648173E+04 0.28628E-01 -0.65279E-01 2880 0.478E-01 0.220E+00
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DAV: 39 0.416166635956E+04 0.20386E-01 -0.26348E-02 2880 0.127E-01 0.845E-01
DAV: 40 0.416167441419E+04 0.80546E-02 -0.10687E-02 2880 0.757E-02 0.922E-01
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DAV: 42 0.416169271842E+04 0.66518E-02 -0.12749E-03 2880 0.297E-02 0.105E+00
DAV: 43 0.416170313145E+04 0.10413E-01 -0.28153E-03 2880 0.290E-02 0.117E+00
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DAV: 50 0.416178405357E+04 0.66374E-02 -0.37068E-04 2736 0.132E-02 0.166E+00
DAV: 51 0.416178801645E+04 0.39629E-02 -0.15407E-03 2916 0.195E-02 0.175E+00
DAV: 52 0.416179914291E+04 0.11126E-01 -0.22327E-03 2880 0.261E-02 0.190E+00
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DAV: 62 0.416178071764E+04 0.14562E-01 -0.18635E-03 2880 0.419E-02 0.187E+00
DAV: 63 0.416178763426E+04 0.69166E-02 -0.19267E-03 3060 0.226E-02 0.196E+00
DAV: 64 0.416180042257E+04 0.12788E-01 -0.67085E-04 2880 0.249E-02 0.199E+00
DAV: 65 0.416180845673E+04 0.80342E-02 -0.21473E-03 2880 0.242E-02 0.203E+00
DAV: 66 0.416181395387E+04 0.54971E-02 -0.17608E-03 2880 0.291E-02 0.208E+00
DAV: 67 0.416181916058E+04 0.52067E-02 -0.33561E-04 2880 0.156E-02 0.209E+00
DAV: 68 0.416182046868E+04 0.13081E-02 -0.58928E-04 2772 0.154E-02 0.214E+00
DAV: 69 0.416182629861E+04 0.58299E-02 -0.20736E-04 2880 0.139E-02 0.216E+00
DAV: 70 0.416183522249E+04 0.89239E-02 -0.18636E-02 3384 0.613E-02 0.189E+00
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DAV: 76 0.416183859985E+04 -0.42708E-01 -0.14903E-02 2844 0.749E-02 0.237E+00
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DAV: 80 0.416188576194E+04 0.36447E-03 -0.58536E-02 3168 0.994E-02 0.342E+00
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DAV: 84 0.416193431456E+04 -0.24653E-01 -0.47546E-03 2736 0.435E-02 0.282E+00
DAV: 85 0.416188181762E+04 -0.52497E-01 -0.13703E-01 2916 0.135E-01 0.250E+00
DAV: 86 0.416184760812E+04 -0.34210E-01 -0.62686E-02 2664 0.202E-01 0.202E+00
DAV: 87 0.416179732329E+04 -0.50285E-01 -0.20075E-02 2664 0.122E-01 0.175E+00
DAV: 88 0.416177920998E+04 -0.18113E-01 -0.10987E-02 2736 0.806E-02 0.144E+00
DAV: 89 0.416175441510E+04 -0.24795E-01 -0.11181E-02 2988 0.547E-02 0.118E+00
DAV: 90 0.416171818689E+04 -0.36228E-01 -0.44613E-02 3060 0.911E-02 0.189E+00
DAV: 91 0.416175032556E+04 0.32139E-01 -0.18605E-02 2664 0.114E-01 0.193E+00
DAV: 92 0.416177247717E+04 0.22152E-01 -0.61359E-03 2700 0.635E-02 0.190E+00
DAV: 93 0.416177282348E+04 0.34631E-03 -0.47898E-03 3024 0.434E-02 0.194E+00
DAV: 94 0.416177996612E+04 0.71426E-02 -0.30506E-03 2772 0.444E-02 0.198E+00
DAV: 95 0.416177766766E+04 -0.22985E-02 -0.84438E-03 2880 0.521E-02 0.207E+00
DAV: 96 0.416178554506E+04 0.78774E-02 -0.82324E-03 3060 0.566E-02 0.202E+00
DAV: 97 0.416178110616E+04 -0.44389E-02 -0.38751E-03 2736 0.430E-02 0.203E+00
DAV: 98 0.416178074523E+04 -0.36094E-03 -0.22877E-03 2736 0.351E-02 0.198E+00
DAV: 99 0.416177479034E+04 -0.59549E-02 -0.17927E-03 2664 0.344E-02 0.197E+00
DAV: 100 0.416178021400E+04 0.54237E-02 -0.31381E-02 3204 0.720E-02 0.168E+00
DAV: 101 0.416175641135E+04 -0.23803E-01 -0.20183E-02 2664 0.112E-01 0.161E+00
DAV: 102 0.416175862094E+04 0.22096E-02 -0.61879E-03 2664 0.593E-02 0.143E+00
DAV: 103 0.416175241392E+04 -0.62070E-02 -0.24351E-03 2664 0.428E-02 0.145E+00
DAV: 104 0.416175460044E+04 0.21865E-02 -0.13354E-03 2880 0.281E-02 0.141E+00
DAV: 105 0.416175301147E+04 -0.15890E-02 -0.31186E-02 3240 0.706E-02 0.133E+00
DAV: 106 0.416173879253E+04 -0.14219E-01 -0.22286E-02 2664 0.110E-01 0.144E+00
DAV: 107 0.416174735963E+04 0.85671E-02 -0.64346E-03 2628 0.770E-02 0.134E+00
DAV: 108 0.416174015218E+04 -0.72075E-02 -0.24316E-03 2880 0.415E-02 0.130E+00
DAV: 109 0.416173172530E+04 -0.84269E-02 -0.35721E-03 2700 0.386E-02 0.126E+00
DAV: 110 0.416169565147E+04 -0.36074E-01 -0.11925E-01 3420 0.128E-01 0.177E+00
DAV: 111 0.416169748233E+04 0.18309E-02 -0.13049E-01 2664 0.233E-01 0.116E+00
DAV: 112 0.416167404387E+04 -0.23438E-01 -0.29888E-02 2628 0.138E-01 0.108E+00
DAV: 113 0.416167733592E+04 0.32920E-02 -0.91820E-03 2880 0.760E-02 0.107E+00
DAV: 114 0.416167763609E+04 0.30017E-03 -0.37500E-03 2808 0.508E-02 0.106E+00
DAV: 115 0.416167692104E+04 -0.71505E-03 -0.52413E-03 2916 0.462E-02 0.102E+00
DAV: 116 0.416167538379E+04 -0.15373E-02 -0.43116E-03 3096 0.442E-02 0.922E-01
DAV: 117 0.416166927843E+04 -0.61054E-02 -0.23705E-03 2772 0.357E-02 0.851E-01
DAV: 118 0.416166784645E+04 -0.14320E-02 -0.23706E-03 2664 0.364E-02 0.756E-01
DAV: 119 0.416166359805E+04 -0.42484E-02 -0.20376E-03 2880 0.318E-02 0.696E-01
DAV: 120 0.416166198459E+04 -0.16135E-02 -0.14067E-02 2880 0.525E-02 0.840E-01
DAV: 121 0.416166269561E+04 0.71102E-03 -0.11242E-02 2628 0.798E-02 0.659E-01
DAV: 122 0.416165327936E+04 -0.94163E-02 -0.29077E-03 2592 0.529E-02 0.699E-01
DAV: 123 0.416165479024E+04 0.15109E-02 -0.14304E-03 2664 0.295E-02 0.710E-01
DAV: 124 0.416165400891E+04 -0.78132E-03 -0.12025E-03 2628 0.263E-02 0.710E-01
DAV: 125 0.416165381942E+04 -0.18949E-03 -0.13867E-03 2916 0.297E-02 0.731E-01
DAV: 126 0.416165550607E+04 0.16867E-02 -0.78617E-04 2700 0.239E-02 0.754E-01
DAV: 127 0.416165696790E+04 0.14618E-02 -0.50361E-04 3168 0.163E-02 0.736E-01
DAV: 128 0.416165563264E+04 -0.13353E-02 -0.97117E-04 2916 0.173E-02 0.653E-01
DAV: 129 0.416165101639E+04 -0.46163E-02 -0.16032E-03 2628 0.250E-02 0.619E-01
DAV: 130 0.416164917582E+04 -0.18406E-02 -0.39593E-03 2592 0.348E-02 0.813E-01
DAV: 131 0.416165950733E+04 0.10332E-01 -0.35039E-03 2592 0.431E-02 0.938E-01
DAV: 132 0.416167160257E+04 0.12095E-01 -0.25852E-03 2592 0.380E-02 0.110E+00
DAV: 133 0.416168816653E+04 0.16564E-01 -0.22192E-03 2592 0.340E-02 0.124E+00
DAV: 134 0.416170232976E+04 0.14163E-01 -0.92452E-04 2592 0.265E-02 0.132E+00
DAV: 135 0.416171117984E+04 0.88501E-02 -0.20326E-03 3168 0.224E-02 0.136E+00
DAV: 136 0.416171641405E+04 0.52342E-02 -0.21341E-03 2628 0.290E-02 0.136E+00
DAV: 137 0.416171851996E+04 0.21059E-02 -0.44906E-04 2664 0.189E-02 0.137E+00
DAV: 138 0.416171867426E+04 0.15431E-03 -0.19279E-04 2736 0.115E-02 0.139E+00
DAV: 139 0.416172126527E+04 0.25910E-02 -0.12211E-04 2628 0.809E-03 0.141E+00
DAV: 140 0.416172223026E+04 0.96499E-03 -0.14600E-03 3132 0.158E-02 0.150E+00
DAV: 141 0.416173043408E+04 0.82038E-02 -0.16827E-03 2664 0.246E-02 0.153E+00
DAV: 142 0.416173367800E+04 0.32439E-02 -0.52338E-04 2664 0.176E-02 0.157E+00
DAV: 143 0.416173872964E+04 0.50516E-02 -0.29105E-04 2664 0.141E-02 0.161E+00
DAV: 144 0.416174226396E+04 0.35343E-02 -0.18097E-04 2664 0.115E-02 0.162E+00
DAV: 145 0.416174057573E+04 -0.16882E-02 -0.26537E-02 3420 0.633E-02 0.133E+00
DAV: 146 0.416171294728E+04 -0.27628E-01 -0.21138E-02 2592 0.109E-01 0.123E+00
DAV: 147 0.416170741272E+04 -0.55346E-02 -0.51242E-03 2592 0.694E-02 0.114E+00
DAV: 148 0.416170062472E+04 -0.67880E-02 -0.17634E-03 2880 0.335E-02 0.117E+00
DAV: 149 0.416170145394E+04 0.82922E-03 -0.15164E-03 2592 0.289E-02 0.117E+00
DAV: 150 0.416170148174E+04 0.27803E-04 -0.23393E-03 2916 0.342E-02 0.116E+00
DAV: 151 0.416170240817E+04 0.92642E-03 -0.23504E-03 2880 0.343E-02 0.125E+00
DAV: 152 0.416170929217E+04 0.68840E-02 -0.60170E-04 2592 0.226E-02 0.129E+00
DAV: 153 0.416171428949E+04 0.49973E-02 -0.26654E-04 2556 0.137E-02 0.133E+00
DAV: 154 0.416171910142E+04 0.48119E-02 -0.20937E-04 2664 0.104E-02 0.136E+00
DAV: 155 0.416172156126E+04 0.24598E-02 -0.14845E-03 3672 0.188E-02 0.142E+00
DAV: 156 0.416172575087E+04 0.41896E-02 -0.10653E-03 2772 0.252E-02 0.143E+00
DAV: 157 0.416172824886E+04 0.24980E-02 -0.17060E-04 2808 0.128E-02 0.145E+00
DAV: 158 0.416173026359E+04 0.20147E-02 -0.10655E-04 2808 0.776E-03 0.147E+00
DAV: 159 0.416173224098E+04 0.19774E-02 -0.13187E-04 2304 0.786E-03 0.150E+00
DAV: 160 0.416173423973E+04 0.19988E-02 -0.21874E-03 3420 0.186E-02 0.159E+00
DAV: 161 0.416174113626E+04 0.68965E-02 -0.19451E-03 2664 0.274E-02 0.159E+00
DAV: 162 0.416174407660E+04 0.29403E-02 -0.59092E-04 2844 0.196E-02 0.161E+00
DAV: 163 0.416174490393E+04 0.82733E-03 -0.16507E-04 3024 0.108E-02 0.161E+00
DAV: 164 0.416174615145E+04 0.12475E-02 -0.55770E-05 2196 0.681E-03 0.162E+00
DAV: 165 0.416174498717E+04 -0.11643E-02 -0.43825E-03 4068 0.265E-02 0.172E+00
DAV: 166 0.416175120630E+04 0.62191E-02 -0.34452E-03 2592 0.467E-02 0.160E+00
DAV: 167 0.416174363271E+04 -0.75736E-02 -0.12047E-03 2592 0.304E-02 0.154E+00
DAV: 168 0.416173859472E+04 -0.50380E-02 -0.10124E-03 2592 0.229E-02 0.144E+00
DAV: 169 0.416172990708E+04 -0.86876E-02 -0.51500E-04 2700 0.184E-02 0.138E+00
DAV: 170 0.416172333402E+04 -0.65731E-02 -0.15345E-03 3024 0.201E-02 0.125E+00
DAV: 171 0.416171176207E+04 -0.11572E-01 -0.11053E-03 2592 0.265E-02 0.121E+00
DAV: 172 0.416170663966E+04 -0.51224E-02 -0.31904E-04 2592 0.184E-02 0.118E+00
DAV: 173 0.416170249630E+04 -0.41434E-02 -0.17888E-04 2772 0.106E-02 0.117E+00
DAV: 174 0.416170223049E+04 -0.26582E-03 -0.42243E-04 2880 0.129E-02 0.112E+00
DAV: 175 0.416169344391E+04 -0.87866E-02 -0.22131E-02 3564 0.642E-02 0.115E+00
DAV: 176 0.416169889190E+04 0.54480E-02 -0.22788E-02 2592 0.120E-01 0.864E-01
DAV: 177 0.416169184708E+04 -0.70448E-02 -0.10857E-02 2736 0.798E-02 0.870E-01
DAV: 178 0.416169336760E+04 0.15205E-02 -0.40043E-03 2808 0.550E-02 0.793E-01
DAV: 179 0.416169256586E+04 -0.80174E-03 -0.14141E-03 2844 0.336E-02 0.713E-01
DAV: 180 0.416168020851E+04 -0.12357E-01 -0.17719E-02 3492 0.537E-02
4045 T= ****** E= 0.73176118E+04 F= 0.41616802E+04 E0= 0.41619789E+04 EK= 0.31559E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.380796945524E+04 -0.35372E+03 -0.44931E+03 3456 0.923E+01 0.164E+02
DAV: 2 0.392009656226E+04 0.11213E+03 -0.17218E+03 4032 0.350E+01 0.980E+01
DAV: 3 0.353764135251E+04 -0.38246E+03 -0.49613E+03 4032 0.425E+01 0.881E+01
DAV: 4 0.384471931557E+04 0.30708E+03 -0.32455E+03 3960 0.345E+01 0.617E+01
DAV: 5 0.398476001695E+04 0.14004E+03 -0.11925E+03 3816 0.240E+01 0.410E+01
DAV: 6 0.401167326783E+04 0.26913E+02 -0.25536E+02 3240 0.127E+01 0.335E+01
DAV: 7 0.400864507286E+04 -0.30282E+01 -0.17755E+02 3708 0.834E+00 0.374E+01
DAV: 8 0.402070215798E+04 0.12057E+02 -0.14687E+02 3348 0.601E+00 0.294E+01
DAV: 9 0.402785883926E+04 0.71567E+01 -0.87894E+01 3852 0.441E+00 0.245E+01
DAV: 10 0.403205113173E+04 0.41923E+01 -0.52799E+01 4032 0.321E+00 0.193E+01
DAV: 11 0.403164177487E+04 -0.40936E+00 -0.36093E+01 3492 0.267E+00 0.221E+01
DAV: 12 0.403183713443E+04 0.19536E+00 -0.45041E+01 3924 0.269E+00 0.212E+01
DAV: 13 0.403218586949E+04 0.34874E+00 -0.32515E+01 3312 0.258E+00 0.184E+01
DAV: 14 0.403270702383E+04 0.52115E+00 -0.27474E+01 3060 0.224E+00 0.156E+01
DAV: 15 0.403312779064E+04 0.42077E+00 -0.15359E+01 3780 0.197E+00 0.120E+01
DAV: 16 0.403264138424E+04 -0.48641E+00 -0.11304E+01 3240 0.160E+00 0.128E+01
DAV: 17 0.403284727607E+04 0.20589E+00 -0.96676E+00 3312 0.156E+00 0.103E+01
DAV: 18 0.403246969420E+04 -0.37758E+00 -0.87725E+00 3348 0.137E+00 0.107E+01
DAV: 19 0.403260693384E+04 0.13724E+00 -0.81870E+00 2880 0.131E+00 0.986E+00
DAV: 20 0.403263575948E+04 0.28826E-01 -0.66580E+00 2880 0.113E+00 0.820E+00
DAV: 21 0.403256155559E+04 -0.74204E-01 -0.31743E+00 2952 0.966E-01 0.561E+00
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N E dE d eps ncg rms rms(c)
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DAV: 2 0.326714706694E+04 -0.12309E+03 -0.11838E+03 3276 0.403E+01
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DAV: 5 0.386990248589E+04 0.60562E+03 -0.34610E+03 3744 0.447E+01 0.112E+02
DAV: 6 0.388286905999E+04 0.12967E+02 -0.29162E+03 3888 0.396E+01 0.837E+01
DAV: 7 0.386487764151E+04 -0.17991E+02 -0.51845E+03 4176 0.368E+01 0.713E+01
DAV: 8 0.397761357885E+04 0.11274E+03 -0.15008E+03 3780 0.306E+01 0.592E+01
DAV: 9 0.403094646430E+04 0.53333E+02 -0.39491E+02 3384 0.150E+01 0.425E+01
DAV: 10 0.404579531020E+04 0.14849E+02 -0.33388E+02 3744 0.942E+00 0.425E+01
DAV: 11 0.405410451395E+04 0.83092E+01 -0.17021E+02 3600 0.865E+00 0.373E+01
DAV: 12 0.406676059247E+04 0.12656E+02 -0.13803E+02 3744 0.659E+00 0.289E+01
DAV: 13 0.406993178099E+04 0.31712E+01 -0.69798E+01 3456 0.530E+00 0.282E+01
DAV: 14 0.407321895899E+04 0.32872E+01 -0.53189E+01 3456 0.380E+00 0.257E+01
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DAV: 96 0.407442887799E+04 0.19240E-01 -0.15186E-01 2808 0.311E-01 0.212E+00
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DAV: 113 0.407476043632E+04 -0.23453E-01 -0.18165E-02 3096 0.677E-02 0.324E+00
DAV: 114 0.407469249182E+04 -0.67945E-01 -0.16388E-02 2700 0.821E-02 0.287E+00
DAV: 115 0.407461504335E+04 -0.77448E-01 -0.73158E-02 3096 0.122E-01 0.376E+00
DAV: 116 0.407474467034E+04 0.12963E+00 -0.73216E-02 2952 0.146E-01 0.348E+00
DAV: 117 0.407472940212E+04 -0.15268E-01 -0.24935E-02 2916 0.107E-01 0.305E+00
DAV: 118 0.407467717286E+04 -0.52229E-01 -0.21509E-02 2988 0.959E-02 0.241E+00
DAV: 119 0.407457713511E+04 -0.10004E+00 -0.16541E-02 2736 0.105E-01 0.197E+00
DAV: 120 0.407446776169E+04 -0.10937E+00 -0.14859E-01 3384 0.172E-01 0.291E+00
DAV: 121 0.407452460841E+04 0.56847E-01 -0.15811E-01 2952 0.252E-01 0.149E+00
DAV: 122 0.407441600738E+04 -0.10860E+00 -0.57376E-02 2772 0.181E-01 0.143E+00
DAV: 123 0.407441172989E+04 -0.42775E-02 -0.31952E-02 2844 0.131E-01 0.108E+00
DAV: 124 0.407435521129E+04 -0.56519E-01 -0.30923E-02 2628 0.108E-01 0.133E+00
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DAV: 129 0.407440890469E+04 0.58808E-01 -0.27923E-02 2592 0.837E-02 0.135E+00
DAV: 130 0.407434878595E+04 -0.60119E-01 -0.10746E-01 3204 0.150E-01 0.227E+00
DAV: 131 0.407445461334E+04 0.10583E+00 -0.11675E-01 2628 0.203E-01 0.138E+00
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DAV: 137 0.407434411206E+04 0.38230E-01 -0.35349E-02 2592 0.904E-02 0.497E-01
DAV: 138 0.407429441547E+04 -0.49697E-01 -0.34414E-02 2592 0.889E-02 0.948E-01
DAV: 139 0.407433222163E+04 0.37806E-01 -0.36536E-02 2592 0.878E-02 0.485E-01
DAV: 140 0.407428760890E+04 -0.44613E-01 -0.38901E-02 2592 0.969E-02 0.109E+00
DAV: 141 0.407434153737E+04 0.53928E-01 -0.37056E-02 2592 0.955E-02 0.666E-01
DAV: 142 0.407429824976E+04 -0.43288E-01 -0.31634E-02 2592 0.897E-02 0.101E+00
DAV: 143 0.407433978329E+04 0.41534E-01 -0.30492E-02 2592 0.798E-02 0.750E-01
DAV: 144 0.407430712683E+04 -0.32656E-01 -0.28658E-02 2592 0.863E-02 0.110E+00
DAV: 145 0.407434838701E+04 0.41260E-01 -0.42600E-02 2952 0.956E-02 0.115E+00
DAV: 146 0.407433880475E+04 -0.95823E-02 -0.34611E-02 2628 0.119E-01 0.138E+00
DAV: 147 0.407438359056E+04 0.44786E-01 -0.16650E-02 2664 0.916E-02 0.146E+00
DAV: 148 0.407438172127E+04 -0.18693E-02 -0.12491E-02 2772 0.642E-02 0.166E+00
DAV: 149 0.407442022949E+04 0.38508E-01 -0.13595E-02 2592 0.576E-02 0.164E+00
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DAV: 151 0.407443962427E+04 0.37012E-01 -0.17458E-02 2592 0.768E-02 0.171E+00
DAV: 152 0.407441408203E+04 -0.25542E-01 -0.14420E-02 2592 0.611E-02 0.181E+00
DAV: 153 0.407444364442E+04 0.29562E-01 -0.15033E-02 2592 0.572E-02 0.176E+00
DAV: 154 0.407441779219E+04 -0.25852E-01 -0.14860E-02 2592 0.580E-02 0.184E+00
DAV: 155 0.407444972995E+04 0.31938E-01 -0.21606E-02 2664 0.662E-02 0.166E+00
DAV: 156 0.407441408749E+04 -0.35642E-01 -0.25054E-02 2592 0.741E-02 0.174E+00
DAV: 157 0.407443973800E+04 0.25651E-01 -0.16746E-02 2592 0.664E-02 0.162E+00
DAV: 158 0.407440688228E+04 -0.32856E-01 -0.17280E-02 2592 0.633E-02 0.169E+00
DAV: 159 0.407443652397E+04 0.29642E-01 -0.18499E-02 2592 0.628E-02 0.154E+00
DAV: 160 0.407439791996E+04 -0.38604E-01 -0.20553E-02 2592 0.695E-02 0.166E+00
DAV: 161 0.407443054988E+04 0.32630E-01 -0.19564E-02 2592 0.739E-02 0.147E+00
DAV: 162 0.407439265054E+04 -0.37899E-01 -0.19331E-02 2592 0.662E-02 0.156E+00
DAV: 163 0.407442308457E+04 0.30434E-01 -0.20369E-02 2592 0.650E-02 0.137E+00
DAV: 164 0.407438302077E+04 -0.40064E-01 -0.22504E-02 2592 0.691E-02 0.153E+00
DAV: 165 0.407441998549E+04 0.36965E-01 -0.34127E-02 2664 0.763E-02 0.142E+00
DAV: 166 0.407438427238E+04 -0.35713E-01 -0.31129E-02 2664 0.878E-02 0.154E+00
DAV: 167 0.407441998964E+04 0.35717E-01 -0.20215E-02 2592 0.719E-02 0.143E+00
DAV: 168 0.407438779126E+04 -0.32198E-01 -0.19776E-02 2592 0.663E-02 0.159E+00
DAV: 169 0.407442415120E+04 0.36360E-01 -0.20765E-02 2592 0.643E-02 0.146E+00
DAV: 170 0.407438823992E+04 -0.35911E-01 -0.25725E-02 2664 0.767E-02 0.160E+00
DAV: 171 0.407442350580E+04 0.35266E-01 -0.27745E-02 2592 0.900E-02 0.141E+00
DAV: 172 0.407438361060E+04 -0.39895E-01 -0.24224E-02 2592 0.767E-02 0.152E+00
DAV: 173 0.407441833141E+04 0.34721E-01 -0.23613E-02 2592 0.717E-02 0.133E+00
DAV: 174 0.407437697183E+04 -0.41360E-01 -0.25413E-02 2592 0.725E-02 0.150E+00
DAV: 175 0.407441738491E+04 0.40413E-01 -0.26131E-02 2736 0.783E-02 0.126E+00
DAV: 176 0.407437372891E+04 -0.43656E-01 -0.26618E-02 2592 0.807E-02 0.145E+00
DAV: 177 0.407441341095E+04 0.39682E-01 -0.27323E-02 2592 0.767E-02 0.125E+00
DAV: 178 0.407437075467E+04 -0.42656E-01 -0.28276E-02 2592 0.780E-02 0.150E+00
DAV: 179 0.407441755959E+04 0.46805E-01 -0.29116E-02 2592 0.761E-02 0.130E+00
DAV: 180 0.407436631963E+04 -0.51240E-01 -0.77422E-02 2808 0.111E-01
4049 T= ****** E= 0.63404762E+04 F= 0.40743663E+04 E0= 0.40747381E+04 EK= 0.22661E+04 SP= 0.00E+00 SK= 0.00E+00
4050 T= ****** E= 0.16408118E+04 F= -.47981659E+03 E0= -.47981659E+03 EK= 0.21206E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.371492058904E+04 -0.35950E+03 -0.90753E+03 3456 0.142E+02
DAV: 2 0.365841122047E+04 -0.56509E+02 -0.55040E+02 3384 0.285E+01
DAV: 3 0.365735641913E+04 -0.10548E+01 -0.10305E+01 3456 0.306E+00
DAV: 4 0.365731982358E+04 -0.36596E-01 -0.36069E-01 3528 0.490E-01 0.163E+02
DAV: 5 0.395885144211E+04 0.30153E+03 -0.20784E+03 4140 0.345E+01 0.925E+01
DAV: 6 0.377965372809E+04 -0.17920E+03 -0.35569E+03 4068 0.390E+01 0.801E+01
DAV: 7 0.397640320147E+04 0.19675E+03 -0.38328E+03 4104 0.330E+01 0.576E+01
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DAV: 176 0.410058976390E+04 0.46200E-02 -0.79193E-04 2772 0.241E-02 0.129E+00
DAV: 177 0.410059330863E+04 0.35447E-02 -0.33196E-04 2592 0.175E-02 0.132E+00
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DAV: 179 0.410059517215E+04 0.30243E-03 -0.32546E-04 2772 0.909E-03 0.142E+00
DAV: 180 0.410059845245E+04 0.32803E-02 -0.24641E-03 3564 0.231E-02
4051 T= ****** E= 0.65371185E+04 F= 0.41005985E+04 E0= 0.41009246E+04 EK= 0.24365E+04 SP= 0.00E+00 SK= 0.00E+00
4052 T= ****** E= 0.16797879E+04 F= -.52804597E+03 E0= -.52804597E+03 EK= 0.22078E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
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DAV: 166 0.445837823007E+04 0.21755E-02 -0.11115E-04 2412 0.846E-03 0.647E-01
DAV: 167 0.445837819691E+04 -0.33161E-04 -0.19162E-05 2304 0.462E-03 0.649E-01
DAV: 168 0.445837848999E+04 0.29309E-03 -0.72002E-06 1764 0.270E-03 0.653E-01
DAV: 169 0.445837886978E+04 0.37979E-03 -0.11374E-05 2088 0.252E-03 0.652E-01
DAV: 170 0.445837878486E+04 -0.84916E-04 -0.23357E-04 2340 0.623E-03 0.673E-01
DAV: 171 0.445837964086E+04 0.85599E-03 -0.30400E-04 2736 0.108E-02 0.673E-01
DAV: 172 0.445837943598E+04 -0.20488E-03 -0.18966E-04 2664 0.966E-03 0.680E-01
DAV: 173 0.445837891073E+04 -0.52525E-03 -0.37334E-04 2808 0.122E-02 0.699E-01
DAV: 174 0.445837848164E+04 -0.42908E-03 -0.41507E-04 2736 0.161E-02 0.737E-01
DAV: 175 0.445837785012E+04 -0.63152E-03 -0.22358E-03 3060 0.237E-02 0.892E-01
DAV: 176 0.445838365419E+04 0.58041E-02 -0.23041E-03 2736 0.417E-02 0.984E-01
DAV: 177 0.445839177561E+04 0.81214E-02 -0.16748E-03 2736 0.370E-02 0.105E+00
DAV: 178 0.445839903998E+04 0.72644E-02 -0.12537E-03 2736 0.305E-02 0.107E+00
DAV: 179 0.445840472029E+04 0.56803E-02 -0.77703E-04 2808 0.253E-02 0.105E+00
DAV: 180 0.445840672123E+04 0.20009E-02 -0.15954E-03 3096 0.253E-02
4060 T= ****** E= 0.13320943E+05 F= 0.44584067E+04 E0= 0.44587794E+04 EK= 0.88625E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.423888030690E+04 -0.21952E+03 -0.44018E+03 3672 0.858E+01 0.102E+02
DAV: 2 0.445651952589E+04 0.21764E+03 -0.13161E+03 3312 0.281E+01 0.594E+01
DAV: 3 0.436531803174E+04 -0.91201E+02 -0.19091E+03 4032 0.245E+01 0.616E+01
DAV: 4 0.445472428926E+04 0.89406E+02 -0.96761E+02 3744 0.206E+01 0.516E+01
DAV: 5 0.448311397951E+04 0.28390E+02 -0.44284E+02 3744 0.131E+01 0.430E+01
DAV: 6 0.450089932442E+04 0.17785E+02 -0.29746E+02 3600 0.959E+00 0.368E+01
DAV: 7 0.451558164861E+04 0.14682E+02 -0.13029E+02 3816 0.703E+00 0.280E+01
DAV: 8 0.451571592981E+04 0.13428E+00 -0.76833E+01 3852 0.526E+00 0.329E+01
DAV: 9 0.451812848558E+04 0.24126E+01 -0.71581E+01 3888 0.412E+00 0.272E+01
DAV: 10 0.452210321512E+04 0.39747E+01 -0.58564E+01 3600 0.340E+00 0.216E+01
DAV: 11 0.451900040671E+04 -0.31028E+01 -0.55407E+01 3816 0.371E+00 0.244E+01
DAV: 12 0.452180538435E+04 0.28050E+01 -0.35859E+01 3744 0.347E+00 0.230E+01
DAV: 13 0.452180572630E+04 0.34195E-03 -0.34662E+01 4032 0.282E+00 0.184E+01
DAV: 14 0.452253292326E+04 0.72720E+00 -0.17858E+01 3348 0.216E+00 0.143E+01
DAV: 15 0.452237794499E+04 -0.15498E+00 -0.98275E+00 3420 0.168E+00 0.130E+01
DAV: 16 0.452233116732E+04 -0.46778E-01 -0.86510E+00 3384 0.134E+00 0.101E+01
DAV: 17 0.452144020708E+04 -0.89096E+00 -0.72250E+00 3564 0.104E+00 0.100E+01
DAV: 18 0.452085993779E+04 -0.58027E+00 -0.11163E+01 3564 0.127E+00 0.121E+01
DAV: 19 0.452157396261E+04 0.71402E+00 -0.78395E+00 3276 0.129E+00 0.104E+01
DAV: 20 0.452181073411E+04 0.23677E+00 -0.48279E+00 3132 0.109E+00 0.738E+00
DAV: 21 0.452136728404E+04 -0.44345E+00 -0.28393E+00 3312 0.933E-01 0.500E+00
DAV: 22 0.452091339966E+04 -0.45388E+00 -0.26070E+00 3060 0.771E-01 0.641E+00
DAV: 23 0.452108577426E+04 0.17237E+00 -0.19010E+00 3132 0.637E-01 0.408E+00
DAV: 24 0.452103306543E+04 -0.52709E-01 -0.73339E-01 2952 0.524E-01 0.320E+00
DAV: 25 0.452096768191E+04 -0.65384E-01 -0.38504E-01 3024 0.463E-01 0.203E+00
DAV: 26 0.452080702673E+04 -0.16066E+00 -0.29730E-01 3384 0.327E-01 0.240E+00
DAV: 27 0.452085469561E+04 0.47669E-01 -0.24249E-01 3096 0.291E-01 0.159E+00
DAV: 28 0.452078895402E+04 -0.65742E-01 -0.22413E-01 3132 0.254E-01 0.177E+00
DAV: 29 0.452077880954E+04 -0.10144E-01 -0.17231E-01 3096 0.249E-01 0.173E+00
DAV: 30 0.452080513457E+04 0.26325E-01 -0.12898E-01 3168 0.216E-01 0.126E+00
DAV: 31 0.452078107729E+04 -0.24057E-01 -0.55762E-02 2736 0.165E-01 0.880E-01
DAV: 32 0.452075639452E+04 -0.24683E-01 -0.41224E-02 3168 0.125E-01 0.925E-01
DAV: 33 0.452075274288E+04 -0.36516E-02 -0.32797E-02 3240 0.110E-01 0.664E-01
DAV: 34 0.452074036897E+04 -0.12374E-01 -0.23339E-02 3060 0.997E-02 0.535E-01
DAV: 35 0.452073091286E+04 -0.94561E-02 -0.17122E-02 3204 0.874E-02 0.609E-01
DAV: 36 0.452073475334E+04 0.38405E-02 -0.11743E-02 2772 0.832E-02 0.608E-01
DAV: 37 0.452074086650E+04 0.61132E-02 -0.81026E-03 3240 0.608E-02 0.620E-01
DAV: 38 0.452074089629E+04 0.29793E-04 -0.56441E-03 3096 0.496E-02 0.466E-01
DAV: 39 0.452073361516E+04 -0.72811E-02 -0.70356E-03 3312 0.412E-02 0.399E-01
DAV: 40 0.452072620539E+04 -0.74098E-02 -0.85209E-03 3312 0.515E-02 0.352E-01
DAV: 41 0.452072237998E+04 -0.38254E-02 -0.60957E-03 2880 0.636E-02 0.486E-01
DAV: 42 0.452072718075E+04 0.48008E-02 -0.36575E-03 2736 0.551E-02 0.658E-01
DAV: 43 0.452073718263E+04 0.10002E-01 -0.24034E-03 2664 0.412E-02 0.800E-01
DAV: 44 0.452074808566E+04 0.10903E-01 -0.15137E-03 2736 0.336E-02 0.826E-01
DAV: 45 0.452075298982E+04 0.49042E-02 -0.13345E-03 3096 0.234E-02 0.726E-01
DAV: 46 0.452074827363E+04 -0.47162E-02 -0.29349E-03 3240 0.276E-02 0.535E-01
DAV: 47 0.452073721999E+04 -0.11054E-01 -0.66498E-03 2916 0.434E-02 0.271E-01
DAV: 48 0.452072002067E+04 -0.17199E-01 -0.13096E-02 2664 0.674E-02 0.599E-01
DAV: 49 0.452072315984E+04 0.31392E-02 -0.14412E-02 2664 0.835E-02 0.112E+00
DAV: 50 0.452075391739E+04 0.30758E-01 -0.63577E-03 2592 0.731E-02 0.126E+00
DAV: 51 0.452077090493E+04 0.16988E-01 -0.19307E-03 2664 0.461E-02 0.130E+00
DAV: 52 0.452077705963E+04 0.61547E-02 -0.13415E-03 3204 0.234E-02 0.142E+00
DAV: 53 0.452078832121E+04 0.11262E-01 -0.10278E-03 2808 0.217E-02 0.131E+00
DAV: 54 0.452078424214E+04 -0.40791E-02 -0.10897E-03 3312 0.191E-02 0.125E+00
DAV: 55 0.452077998956E+04 -0.42526E-02 -0.82057E-04 2664 0.204E-02 0.111E+00
DAV: 56 0.452077119899E+04 -0.87906E-02 -0.21486E-03 3132 0.244E-02 0.843E-01
DAV: 57 0.452075468692E+04 -0.16512E-01 -0.51352E-03 2772 0.376E-02 0.450E-01
DAV: 58 0.452073272168E+04 -0.21965E-01 -0.24078E-03 2628 0.460E-02 0.327E-01
DAV: 59 0.452072566199E+04 -0.70597E-02 -0.16076E-03 2592 0.335E-02 0.238E-01
DAV: 60 0.452072175719E+04 -0.39048E-02 -0.38378E-03 2592 0.361E-02 0.345E-01
DAV: 61 0.452072234040E+04 0.58322E-03 -0.41447E-03 2592 0.494E-02 0.605E-01
DAV: 62 0.452073346123E+04 0.11121E-01 -0.27149E-03 2592 0.537E-02 0.593E-01
DAV: 63 0.452073615604E+04 0.26948E-02 -0.11487E-03 2592 0.264E-02 0.706E-01
DAV: 64 0.452074283195E+04 0.66759E-02 -0.62664E-04 2664 0.204E-02 0.783E-01
DAV: 65 0.452074864447E+04 0.58125E-02 -0.40008E-04 2664 0.153E-02 0.858E-01
DAV: 66 0.452075375894E+04 0.51145E-02 -0.22570E-04 2664 0.122E-02 0.912E-01
DAV: 67 0.452075805796E+04 0.42990E-02 -0.23786E-04 3096 0.109E-02 0.944E-01
DAV: 68 0.452076108859E+04 0.30306E-02 -0.21480E-04 2916 0.104E-02 0.979E-01
DAV: 69 0.452076420319E+04 0.31146E-02 -0.62362E-05 2664 0.775E-03 0.994E-01
DAV: 70 0.452076612636E+04 0.19232E-02 -0.30311E-05 2196 0.542E-03 0.101E+00
DAV: 71 0.452076721485E+04 0.10885E-02 -0.25941E-04 3132 0.772E-03 0.108E+00
DAV: 72 0.452077225165E+04 0.50368E-02 -0.39754E-04 2592 0.138E-02 0.108E+00
DAV: 73 0.452077349691E+04 0.12453E-02 -0.38990E-04 2592 0.141E-02 0.103E+00
DAV: 74 0.452077171026E+04 -0.17866E-02 -0.14583E-04 2700 0.107E-02 0.994E-01
DAV: 75 0.452076934231E+04 -0.23679E-02 -0.10479E-04 2808 0.880E-03 0.974E-01
DAV: 76 0.452076771921E+04 -0.16231E-02 -0.51141E-05 2592 0.724E-03 0.962E-01
DAV: 77 0.452076725764E+04 -0.46157E-03 -0.80458E-04 3600 0.108E-02 0.873E-01
DAV: 78 0.452076178621E+04 -0.54714E-02 -0.84639E-04 2592 0.197E-02 0.851E-01
DAV: 79 0.452075940866E+04 -0.23775E-02 -0.21253E-04 2664 0.143E-02 0.852E-01
DAV: 80 0.452075902081E+04 -0.38785E-03 -0.17003E-04 3168 0.992E-03 0.890E-01
DAV: 81 0.452076058887E+04 0.15681E-02 -0.27813E-04 2592 0.102E-02 0.978E-01
DAV: 82 0.452076537646E+04 0.47876E-02 -0.14242E-03 3312 0.201E-02 0.106E+00
DAV: 83 0.452076884514E+04 0.34687E-02 -0.17328E-03 2592 0.254E-02 0.116E+00
DAV: 84 0.452077520550E+04 0.63604E-02 -0.68403E-04 2592 0.203E-02 0.124E+00
DAV: 85 0.452078130616E+04 0.61007E-02 -0.44532E-04 3024 0.173E-02 0.126E+00
DAV: 86 0.452078382454E+04 0.25184E-02 -0.23986E-04 2592 0.142E-02 0.125E+00
DAV: 87 0.452078359126E+04 -0.23328E-03 -0.86570E-04 2844 0.159E-02 0.121E+00
DAV: 88 0.452078067667E+04 -0.29146E-02 -0.76292E-04 2592 0.176E-02 0.123E+00
DAV: 89 0.452078131609E+04 0.63942E-03 -0.26175E-04 2808 0.117E-02 0.127E+00
DAV: 90 0.452078372216E+04 0.24061E-02 -0.38257E-04 2592 0.109E-02 0.136E+00
DAV: 91 0.452078969996E+04 0.59778E-02 -0.42803E-04 2736 0.138E-02 0.145E+00
DAV: 92 0.452079812253E+04 0.84226E-02 -0.35295E-04 2736 0.148E-02 0.145E+00
DAV: 93 0.452080081093E+04 0.26884E-02 -0.25195E-04 2628 0.118E-02 0.148E+00
DAV: 94 0.452080327198E+04 0.24610E-02 -0.71688E-05 2412 0.803E-03 0.148E+00
DAV: 95 0.452080427794E+04 0.10060E-02 -0.54261E-05 2304 0.555E-03 0.147E+00
DAV: 96 0.452080366367E+04 -0.61427E-03 -0.22782E-04 2880 0.907E-03 0.144E+00
DAV: 97 0.452080007042E+04 -0.35932E-02 -0.52785E-04 2664 0.139E-02 0.153E+00
DAV: 98 0.452080502382E+04 0.49534E-02 -0.41946E-04 2664 0.143E-02 0.153E+00
DAV: 99 0.452080501619E+04 -0.76348E-05 -0.16186E-04 2880 0.961E-03 0.157E+00
DAV: 100 0.452080720344E+04 0.21873E-02 -0.10421E-04 2664 0.744E-03 0.162E+00
DAV: 101 0.452081073007E+04 0.35266E-02 -0.30028E-05 2556 0.578E-03 0.163E+00
DAV: 102 0.452081271315E+04 0.19831E-02 -0.13024E-03 3672 0.161E-02 0.162E+00
DAV: 103 0.452081301668E+04 0.30353E-03 -0.13862E-03 2592 0.254E-02 0.159E+00
DAV: 104 0.452081136691E+04 -0.16498E-02 -0.30173E-04 2988 0.167E-02 0.158E+00
DAV: 105 0.452081013053E+04 -0.12364E-02 -0.19359E-04 2952 0.114E-02 0.156E+00
DAV: 106 0.452080806941E+04 -0.20611E-02 -0.96206E-05 2484 0.920E-03 0.153E+00
DAV: 107 0.452080925788E+04 0.11885E-02 -0.33339E-02 4068 0.587E-02 0.752E-01
DAV: 108 0.452075378710E+04 -0.55471E-01 -0.16891E-02 2592 0.107E-01 0.480E-01
DAV: 109 0.452073421373E+04 -0.19573E-01 -0.87777E-03 2700 0.745E-02 0.549E-01
DAV: 110 0.452073066481E+04 -0.35489E-02 -0.95943E-03 2592 0.727E-02 0.898E-01
DAV: 111 0.452074787318E+04 0.17208E-01 -0.37494E-03 2592 0.582E-02 0.103E+00
DAV: 112 0.452076054896E+04 0.12676E-01 -0.11914E-02 2844 0.558E-02 0.494E-01
DAV: 113 0.452073373942E+04 -0.26810E-01 -0.46063E-03 2592 0.629E-02 0.410E-01
DAV: 114 0.452072759566E+04 -0.61438E-02 -0.29010E-03 2880 0.421E-02 0.274E-01
DAV: 115 0.452072152452E+04 -0.60711E-02 -0.32558E-03 2592 0.445E-02 0.298E-01
DAV: 116 0.452072043687E+04 -0.10876E-02 -0.34827E-03 2592 0.462E-02 0.470E-01
DAV: 117 0.452072422451E+04 0.37876E-02 -0.70146E-03 2808 0.518E-02 0.791E-01
DAV: 118 0.452073952747E+04 0.15303E-01 -0.75209E-03 2592 0.600E-02 0.110E+00
DAV: 119 0.452076152601E+04 0.21999E-01 -0.26048E-03 2592 0.473E-02 0.121E+00
DAV: 120 0.452077517201E+04 0.13646E-01 -0.74203E-04 3240 0.254E-02 0.121E+00
DAV: 121 0.452077940814E+04 0.42361E-02 -0.27062E-04 3168 0.129E-02 0.123E+00
DAV: 122 0.452077937506E+04 -0.33078E-04 -0.35177E-03 3672 0.215E-02 0.159E+00
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DAV: 129 0.452083032178E+04 0.27509E-02 -0.13621E-04 2808 0.111E-02 0.172E+00
DAV: 130 0.452083130971E+04 0.98793E-03 -0.36580E-05 2700 0.519E-03 0.173E+00
DAV: 131 0.452083258022E+04 0.12705E-02 -0.14484E-05 1980 0.390E-03 0.174E+00
DAV: 132 0.452083418817E+04 0.16080E-02 -0.18198E-04 1548 0.531E-03 0.171E+00
DAV: 133 0.452083312915E+04 -0.10590E-02 -0.23871E-04 2304 0.875E-03 0.173E+00
DAV: 134 0.452083376396E+04 0.63481E-03 -0.34626E-05 2052 0.609E-03 0.172E+00
DAV: 135 0.452083363059E+04 -0.13336E-03 -0.10293E-05 1440 0.320E-03 0.172E+00
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DAV: 141 0.452082180606E+04 -0.31084E-03 -0.55478E-05 2016 0.548E-03 0.155E+00
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DAV: 158 0.452081484115E+04 -0.68394E-02 -0.25815E-02 2592 0.110E-01 0.120E+00
DAV: 159 0.452080069676E+04 -0.14144E-01 -0.55464E-03 2592 0.624E-02 0.118E+00
DAV: 160 0.452079910851E+04 -0.15883E-02 -0.15837E-03 3420 0.340E-02 0.120E+00
DAV: 161 0.452080158837E+04 0.24799E-02 -0.10314E-03 3204 0.242E-02 0.129E+00
DAV: 162 0.452079797993E+04 -0.36084E-02 -0.71060E-02 4536 0.105E-01 0.144E+00
DAV: 163 0.452079436374E+04 -0.36162E-02 -0.58745E-02 2592 0.185E-01 0.923E-01
DAV: 164 0.452076863187E+04 -0.25732E-01 -0.15081E-02 2772 0.111E-01 0.830E-01
DAV: 165 0.452075881074E+04 -0.98211E-02 -0.73062E-03 2880 0.697E-02 0.853E-01
DAV: 166 0.452075883769E+04 0.26945E-04 -0.66173E-03 2736 0.595E-02 0.884E-01
DAV: 167 0.452075522107E+04 -0.36166E-02 -0.18795E-02 3168 0.709E-02 0.117E+00
DAV: 168 0.452076808791E+04 0.12867E-01 -0.17391E-02 2592 0.921E-02 0.945E-01
DAV: 169 0.452076066136E+04 -0.74266E-02 -0.38181E-03 2844 0.476E-02 0.864E-01
DAV: 170 0.452075521190E+04 -0.54495E-02 -0.17035E-03 3204 0.260E-02 0.824E-01
DAV: 171 0.452075202692E+04 -0.31850E-02 -0.79081E-04 3024 0.190E-02 0.765E-01
DAV: 172 0.452074623262E+04 -0.57943E-02 -0.13833E-02 4284 0.505E-02 0.702E-01
DAV: 173 0.452073628560E+04 -0.99470E-02 -0.12631E-02 2592 0.886E-02 0.469E-01
DAV: 174 0.452073171534E+04 -0.45703E-02 -0.32010E-03 2592 0.490E-02 0.370E-01
DAV: 175 0.452072849767E+04 -0.32177E-02 -0.12667E-03 3024 0.308E-02 0.327E-01
DAV: 176 0.452072758992E+04 -0.90776E-03 -0.85893E-04 3312 0.236E-02 0.331E-01
DAV: 177 0.452072625578E+04 -0.13341E-02 -0.49699E-03 4176 0.366E-02 0.438E-01
DAV: 178 0.452072792240E+04 0.16666E-02 -0.46890E-03 2592 0.535E-02 0.354E-01
DAV: 179 0.452072784523E+04 -0.77169E-04 -0.12623E-03 3168 0.296E-02 0.344E-01
DAV: 180 0.452072842307E+04 0.57784E-03 -0.49706E-04 2952 0.190E-02
4061 T= ****** E= 0.12014080E+05 F= 0.45207284E+04 E0= 0.45211018E+04 EK= 0.74934E+04 SP= 0.00E+00 SK= 0.00E+00
4062 T= ****** E= 0.58257386E+04 F= -.57322737E+03 E0= -.57322737E+03 EK= 0.63990E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.426304042292E+04 -0.25769E+03 -0.58152E+03 3528 0.108E+02
DAV: 2 0.419946946781E+04 -0.63571E+02 -0.52345E+02 3204 0.234E+01
DAV: 3 0.419684562755E+04 -0.26238E+01 -0.25043E+01 2916 0.386E+00
DAV: 4 0.419668053253E+04 -0.16510E+00 -0.16175E+00 3780 0.763E-01 0.150E+02
DAV: 5 0.459986336860E+04 0.40318E+03 -0.20111E+03 3960 0.297E+01 0.891E+01
DAV: 6 0.454106713300E+04 -0.58796E+02 -0.23423E+03 4104 0.292E+01 0.727E+01
DAV: 7 0.451181427769E+04 -0.29253E+02 -0.25627E+03 4104 0.285E+01 0.751E+01
DAV: 8 0.462425537721E+04 0.11244E+03 -0.90935E+02 3780 0.188E+01 0.577E+01
DAV: 9 0.467387536520E+04 0.49620E+02 -0.27869E+02 3492 0.122E+01 0.503E+01
DAV: 10 0.468533151941E+04 0.11456E+02 -0.26401E+02 3888 0.836E+00 0.415E+01
DAV: 11 0.469324130689E+04 0.79098E+01 -0.18900E+02 3924 0.765E+00 0.371E+01
DAV: 12 0.469198936041E+04 -0.12519E+01 -0.21254E+02 3852 0.778E+00 0.374E+01
DAV: 13 0.470217116630E+04 0.10182E+02 -0.15052E+02 3852 0.675E+00 0.310E+01
DAV: 14 0.470732342203E+04 0.51523E+01 -0.91876E+01 3960 0.477E+00 0.281E+01
DAV: 15 0.470928744328E+04 0.19640E+01 -0.73286E+01 3996 0.436E+00 0.265E+01
DAV: 16 0.471370657467E+04 0.44191E+01 -0.31782E+01 3456 0.317E+00 0.187E+01
DAV: 17 0.471410260007E+04 0.39603E+00 -0.15998E+01 3384 0.203E+00 0.161E+01
DAV: 18 0.471388932933E+04 -0.21327E+00 -0.12623E+01 3312 0.158E+00 0.153E+01
DAV: 19 0.471262455729E+04 -0.12648E+01 -0.17051E+01 3672 0.165E+00 0.152E+01
DAV: 20 0.471133562387E+04 -0.12889E+01 -0.17821E+01 3600 0.203E+00 0.191E+01
DAV: 21 0.471252784369E+04 0.11922E+01 -0.16375E+01 3348 0.207E+00 0.167E+01
DAV: 22 0.471328624671E+04 0.75840E+00 -0.12101E+01 2880 0.179E+00 0.133E+01
DAV: 23 0.471304602337E+04 -0.24022E+00 -0.72597E+00 3096 0.139E+00 0.941E+00
DAV: 24 0.471248549915E+04 -0.56052E+00 -0.46909E+00 3564 0.108E+00 0.780E+00
DAV: 25 0.471265209476E+04 0.16660E+00 -0.27263E+00 2952 0.812E-01 0.518E+00
DAV: 26 0.471210596282E+04 -0.54613E+00 -0.15669E+00 3276 0.711E-01 0.484E+00
DAV: 27 0.471200551543E+04 -0.10045E+00 -0.13837E+00 3168 0.623E-01 0.435E+00
DAV: 28 0.471206749072E+04 0.61975E-01 -0.99408E-01 3528 0.582E-01 0.412E+00
DAV: 29 0.471198495447E+04 -0.82536E-01 -0.85586E-01 3420 0.500E-01 0.369E+00
DAV: 30 0.471192118024E+04 -0.63774E-01 -0.96502E-01 3168 0.478E-01 0.347E+00
DAV: 31 0.471189228659E+04 -0.28894E-01 -0.60773E-01 3060 0.449E-01 0.268E+00
DAV: 32 0.471187118304E+04 -0.21104E-01 -0.36873E-01 3276 0.388E-01 0.199E+00
DAV: 33 0.471180539946E+04 -0.65784E-01 -0.20190E-01 3096 0.292E-01 0.148E+00
DAV: 34 0.471174581722E+04 -0.59582E-01 -0.14753E-01 3168 0.239E-01 0.149E+00
DAV: 35 0.471173724813E+04 -0.85691E-02 -0.13187E-01 3024 0.202E-01 0.124E+00
DAV: 36 0.471172266725E+04 -0.14581E-01 -0.90699E-02 3168 0.177E-01 0.120E+00
DAV: 37 0.471171585514E+04 -0.68121E-02 -0.79222E-02 3240 0.179E-01 0.122E+00
DAV: 38 0.471172414765E+04 0.82925E-02 -0.48570E-02 2808 0.142E-01 0.894E-01
DAV: 39 0.471171536772E+04 -0.87799E-02 -0.29366E-02 3312 0.109E-01 0.724E-01
DAV: 40 0.471170399355E+04 -0.11374E-01 -0.20447E-02 2880 0.927E-02 0.642E-01
DAV: 41 0.471169774387E+04 -0.62497E-02 -0.13534E-02 3168 0.784E-02 0.506E-01
DAV: 42 0.471169301438E+04 -0.47295E-02 -0.11134E-02 3168 0.679E-02 0.440E-01
DAV: 43 0.471168502866E+04 -0.79857E-02 -0.10952E-02 2880 0.658E-02 0.519E-01
DAV: 44 0.471168684004E+04 0.18114E-02 -0.89171E-03 3168 0.693E-02 0.425E-01
DAV: 45 0.471168478780E+04 -0.20522E-02 -0.83130E-03 2916 0.565E-02 0.453E-01
DAV: 46 0.471168488637E+04 0.98568E-04 -0.49773E-03 3132 0.552E-02 0.403E-01
DAV: 47 0.471168509142E+04 0.20505E-03 -0.37230E-03 3240 0.376E-02 0.365E-01
DAV: 48 0.471168344085E+04 -0.16506E-02 -0.39525E-03 3204 0.354E-02 0.387E-01
DAV: 49 0.471168286735E+04 -0.57350E-03 -0.40859E-03 3168 0.384E-02 0.406E-01
DAV: 50 0.471168133569E+04 -0.15317E-02 -0.36589E-03 3204 0.373E-02 0.330E-01
DAV: 51 0.471167895718E+04 -0.23785E-02 -0.25675E-03 3132 0.368E-02 0.315E-01
DAV: 52 0.471167610228E+04 -0.28549E-02 -0.24852E-03 2880 0.376E-02 0.297E-01
DAV: 53 0.471167511345E+04 -0.98883E-03 -0.36243E-03 2808 0.452E-02 0.372E-01
DAV: 54 0.471168022792E+04 0.51145E-02 -0.31737E-03 2736 0.471E-02 0.451E-01
DAV: 55 0.471168732549E+04 0.70976E-02 -0.25143E-03 2880 0.418E-02 0.500E-01
DAV: 56 0.471169400499E+04 0.66795E-02 -0.18801E-03 2736 0.362E-02 0.555E-01
DAV: 57 0.471169950306E+04 0.54981E-02 -0.12812E-03 2880 0.314E-02 0.621E-01
DAV: 58 0.471170613132E+04 0.66283E-02 -0.63129E-04 2808 0.227E-02 0.701E-01
DAV: 59 0.471171137924E+04 0.52479E-02 -0.56251E-04 2808 0.174E-02 0.767E-01
DAV: 60 0.471171527366E+04 0.38944E-02 -0.63348E-04 2880 0.198E-02 0.803E-01
DAV: 61 0.471171781603E+04 0.25424E-02 -0.47234E-04 2844 0.161E-02 0.808E-01
DAV: 62 0.471171734656E+04 -0.46948E-03 -0.42478E-04 2880 0.134E-02 0.801E-01
DAV: 63 0.471171681082E+04 -0.53573E-03 -0.14711E-04 2772 0.127E-02 0.794E-01
DAV: 64 0.471171676193E+04 -0.48894E-04 -0.11148E-04 2556 0.828E-03 0.814E-01
DAV: 65 0.471171829277E+04 0.15308E-02 -0.29617E-04 2880 0.108E-02 0.797E-01
DAV: 66 0.471171694578E+04 -0.13470E-02 -0.47577E-04 2988 0.146E-02 0.758E-01
DAV: 67 0.471171374183E+04 -0.32040E-02 -0.40211E-04 2700 0.146E-02 0.665E-01
DAV: 68 0.471170594572E+04 -0.77961E-02 -0.82792E-04 2736 0.194E-02 0.514E-01
DAV: 69 0.471169440627E+04 -0.11539E-01 -0.98665E-04 2736 0.247E-02 0.368E-01
DAV: 70 0.471168311284E+04 -0.11293E-01 -0.25726E-03 2736 0.307E-02 0.199E-01
DAV: 71 0.471167170552E+04 -0.11407E-01 -0.30055E-03 2736 0.476E-02 0.208E-01
DAV: 72 0.471167013411E+04 -0.15714E-02 -0.21037E-03 2736 0.408E-02 0.360E-01
DAV: 73 0.471167562454E+04 0.54904E-02 -0.19821E-03 2736 0.399E-02 0.524E-01
DAV: 74 0.471168593780E+04 0.10313E-01 -0.17829E-03 2736 0.399E-02 0.635E-01
DAV: 75 0.471169627870E+04 0.10341E-01 -0.14206E-03 2808 0.330E-02 0.712E-01
DAV: 76 0.471170463060E+04 0.83519E-02 -0.11117E-03 2808 0.259E-02 0.772E-01
DAV: 77 0.471171218842E+04 0.75578E-02 -0.53701E-04 3060 0.212E-02 0.818E-01
DAV: 78 0.471171790292E+04 0.57145E-02 -0.47764E-04 3240 0.168E-02 0.855E-01
DAV: 79 0.471172269384E+04 0.47909E-02 -0.42208E-04 2736 0.170E-02 0.908E-01
DAV: 80 0.471172839683E+04 0.57030E-02 -0.98789E-04 2808 0.197E-02 0.883E-01
DAV: 81 0.471172709758E+04 -0.12992E-02 -0.11029E-03 2736 0.212E-02 0.912E-01
DAV: 82 0.471172972216E+04 0.26246E-02 -0.55024E-04 2808 0.183E-02 0.995E-01
DAV: 83 0.471173622636E+04 0.65042E-02 -0.43292E-04 2736 0.161E-02 0.107E+00
DAV: 84 0.471174212582E+04 0.58995E-02 -0.27403E-04 2664 0.136E-02 0.112E+00
DAV: 85 0.471174633127E+04 0.42054E-02 -0.47228E-04 3168 0.138E-02 0.118E+00
DAV: 86 0.471175054949E+04 0.42182E-02 -0.46604E-04 2736 0.160E-02 0.121E+00
DAV: 87 0.471175407962E+04 0.35301E-02 -0.21223E-04 3168 0.113E-02 0.124E+00
DAV: 88 0.471175680884E+04 0.27292E-02 -0.93385E-05 2592 0.858E-03 0.127E+00
DAV: 89 0.471176027272E+04 0.34639E-02 -0.63924E-05 2484 0.700E-03 0.130E+00
DAV: 90 0.471176271121E+04 0.24385E-02 -0.31084E-04 2700 0.102E-02 0.125E+00
DAV: 91 0.471175780339E+04 -0.49078E-02 -0.16848E-04 2700 0.121E-02 0.125E+00
DAV: 92 0.471175717390E+04 -0.62949E-03 -0.37486E-05 2016 0.519E-03 0.124E+00
DAV: 93 0.471175610184E+04 -0.10721E-02 -0.61497E-05 1764 0.401E-03 0.124E+00
DAV: 94 0.471175529146E+04 -0.81038E-03 -0.29272E-05 1836 0.439E-03 0.123E+00
DAV: 95 0.471175475910E+04 -0.53236E-03 -0.25052E-04 1836 0.692E-03 0.121E+00
DAV: 96 0.471175229710E+04 -0.24620E-02 -0.29804E-04 2880 0.111E-02 0.121E+00
DAV: 97 0.471175136187E+04 -0.93523E-03 -0.64088E-05 2340 0.699E-03 0.122E+00
DAV: 98 0.471175219294E+04 0.83108E-03 -0.13772E-05 1836 0.394E-03 0.121E+00
DAV: 99 0.471175212999E+04 -0.62958E-04 -0.70373E-06 1620 0.254E-03 0.121E+00
DAV: 100 0.471175127053E+04 -0.85946E-03 -0.15903E-04 2232 0.606E-03 0.124E+00
DAV: 101 0.471175166351E+04 0.39298E-03 -0.11367E-04 2412 0.944E-03 0.122E+00
DAV: 102 0.471175084607E+04 -0.81744E-03 -0.52967E-05 2088 0.522E-03 0.121E+00
DAV: 103 0.471174920513E+04 -0.16409E-02 -0.74557E-05 2304 0.496E-03 0.120E+00
DAV: 104 0.471174684930E+04 -0.23558E-02 -0.10013E-04 2448 0.663E-03 0.117E+00
DAV: 105 0.471174243564E+04 -0.44137E-02 -0.10892E-03 3348 0.159E-02 0.114E+00
DAV: 106 0.471173251809E+04 -0.99175E-02 -0.98548E-04 2592 0.272E-02 0.109E+00
DAV: 107 0.471172637431E+04 -0.61438E-02 -0.66566E-04 2808 0.207E-02 0.107E+00
DAV: 108 0.471172160811E+04 -0.47662E-02 -0.58507E-04 2592 0.200E-02 0.106E+00
DAV: 109 0.471171867318E+04 -0.29349E-02 -0.39230E-04 2880 0.196E-02 0.108E+00
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DAV: 111 0.471172665170E+04 0.67594E-02 -0.16567E-03 2628 0.318E-02 0.118E+00
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DAV: 113 0.471174574981E+04 0.10389E-01 -0.62938E-04 2808 0.238E-02 0.130E+00
DAV: 114 0.471175223986E+04 0.64901E-02 -0.35668E-04 2592 0.173E-02 0.134E+00
DAV: 115 0.471175318502E+04 0.94516E-03 -0.30554E-03 3096 0.283E-02 0.133E+00
DAV: 116 0.471174303652E+04 -0.10148E-01 -0.20175E-03 2916 0.395E-02 0.130E+00
DAV: 117 0.471174047637E+04 -0.25602E-02 -0.47100E-04 2664 0.191E-02 0.129E+00
DAV: 118 0.471173963422E+04 -0.84216E-03 -0.38445E-04 2808 0.134E-02 0.131E+00
DAV: 119 0.471174041795E+04 0.78373E-03 -0.19835E-04 2448 0.107E-02 0.131E+00
DAV: 120 0.471173467840E+04 -0.57395E-02 -0.12245E-02 4104 0.477E-02 0.148E+00
DAV: 121 0.471173447155E+04 -0.20685E-03 -0.14620E-02 2628 0.936E-02 0.151E+00
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DAV: 146 0.485012109758E+04 -0.57926E-02 -0.53248E-03 2700 0.485E-02 0.109E+00
DAV: 147 0.485011292282E+04 -0.81748E-02 -0.18843E-03 2844 0.339E-02 0.103E+00
DAV: 148 0.485010683185E+04 -0.60910E-02 -0.11919E-03 2772 0.271E-02 0.996E-01
DAV: 149 0.485010332540E+04 -0.35064E-02 -0.87770E-04 2592 0.269E-02 0.980E-01
DAV: 150 0.485009913328E+04 -0.41921E-02 -0.78741E-03 3600 0.423E-02 0.107E+00
DAV: 151 0.485010246142E+04 0.33281E-02 -0.91014E-03 2664 0.674E-02 0.994E-01
DAV: 152 0.485010388472E+04 0.14233E-02 -0.17192E-03 3024 0.373E-02 0.954E-01
DAV: 153 0.485010090042E+04 -0.29843E-02 -0.57993E-04 3096 0.213E-02 0.932E-01
DAV: 154 0.485009938998E+04 -0.15104E-02 -0.12797E-04 2844 0.117E-02 0.919E-01
DAV: 155 0.485007211782E+04 -0.27272E-01 -0.85914E-02 4140 0.118E-01 0.194E+00
DAV: 156 0.485014847875E+04 0.76361E-01 -0.76372E-02 2808 0.199E-01 0.167E+00
DAV: 157 0.485016054959E+04 0.12071E-01 -0.21420E-02 3132 0.117E-01 0.163E+00
DAV: 158 0.485016518504E+04 0.46355E-02 -0.98244E-03 2880 0.704E-02 0.148E+00
DAV: 159 0.485015278003E+04 -0.12405E-01 -0.29113E-03 3600 0.415E-02 0.139E+00
DAV: 160 0.485014084405E+04 -0.11936E-01 -0.38008E-03 3204 0.356E-02 0.141E+00
DAV: 161 0.485013979554E+04 -0.10485E-02 -0.40400E-03 2844 0.343E-02 0.132E+00
DAV: 162 0.485012974331E+04 -0.10052E-01 -0.21422E-03 2952 0.313E-02 0.123E+00
DAV: 163 0.485011740824E+04 -0.12335E-01 -0.15307E-03 3096 0.294E-02 0.116E+00
DAV: 164 0.485010906305E+04 -0.83452E-02 -0.12135E-03 3024 0.249E-02 0.109E+00
DAV: 165 0.485009939558E+04 -0.96675E-02 -0.49259E-03 3384 0.348E-02 0.121E+00
DAV: 166 0.485010913118E+04 0.97356E-02 -0.52767E-03 2844 0.496E-02 0.106E+00
DAV: 167 0.485009730383E+04 -0.11827E-01 -0.14315E-03 3132 0.316E-02 0.993E-01
DAV: 168 0.485008943508E+04 -0.78688E-02 -0.81075E-04 2808 0.245E-02 0.946E-01
DAV: 169 0.485008347188E+04 -0.59632E-02 -0.51474E-04 2772 0.199E-02 0.930E-01
DAV: 170 0.485008027362E+04 -0.31983E-02 -0.33019E-03 3600 0.278E-02 0.108E+00
DAV: 171 0.485009102469E+04 0.10751E-01 -0.33481E-03 2844 0.369E-02 0.993E-01
DAV: 172 0.485008725612E+04 -0.37686E-02 -0.63662E-04 3024 0.217E-02 0.980E-01
DAV: 173 0.485008673476E+04 -0.52136E-03 -0.72528E-04 2592 0.188E-02 0.995E-01
DAV: 174 0.485009055969E+04 0.38249E-02 -0.17668E-03 2700 0.261E-02 0.101E+00
DAV: 175 0.485005897003E+04 -0.31590E-01 -0.16287E-01 4464 0.182E-01 0.235E+00
DAV: 176 0.485017361627E+04 0.11465E+00 -0.13021E-01 2772 0.300E-01 0.130E+00
DAV: 177 0.485011007456E+04 -0.63542E-01 -0.21115E-02 3096 0.137E-01 0.118E+00
DAV: 178 0.485010231506E+04 -0.77595E-02 -0.10837E-02 2844 0.853E-02 0.116E+00
DAV: 179 0.485010085051E+04 -0.14645E-02 -0.47380E-03 2664 0.637E-02 0.107E+00
DAV: 180 0.485008794586E+04 -0.12905E-01 -0.91908E-03 3852 0.592E-02
4066 T= ****** E= 0.90087481E+04 F= 0.48500879E+04 E0= 0.48505301E+04 EK= 0.41587E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.462981380610E+04 -0.22029E+03 -0.33303E+03 3276 0.737E+01 0.100E+02
DAV: 2 0.485024124864E+04 0.22043E+03 -0.10197E+03 3708 0.256E+01 0.573E+01
DAV: 3 0.482206845566E+04 -0.28173E+02 -0.12976E+03 3672 0.191E+01 0.587E+01
DAV: 4 0.483407175043E+04 0.12003E+02 -0.98461E+02 3744 0.160E+01 0.540E+01
DAV: 5 0.489035727867E+04 0.56286E+02 -0.27136E+02 3456 0.106E+01 0.383E+01
DAV: 6 0.490207879517E+04 0.11722E+02 -0.19762E+02 3852 0.765E+00 0.334E+01
DAV: 7 0.489581137755E+04 -0.62674E+01 -0.17169E+02 3888 0.628E+00 0.373E+01
DAV: 8 0.489399868148E+04 -0.18127E+01 -0.14301E+02 3996 0.654E+00 0.330E+01
DAV: 9 0.490614071726E+04 0.12142E+02 -0.94188E+01 3708 0.520E+00 0.280E+01
DAV: 10 0.491128791900E+04 0.51472E+01 -0.41466E+01 3708 0.337E+00 0.180E+01
DAV: 11 0.491195259077E+04 0.66467E+00 -0.14726E+01 3240 0.212E+00 0.140E+01
DAV: 12 0.491059912284E+04 -0.13535E+01 -0.15189E+01 3888 0.167E+00 0.152E+01
DAV: 13 0.491070105848E+04 0.10194E+00 -0.94600E+00 3132 0.144E+00 0.142E+01
DAV: 14 0.490970998712E+04 -0.99107E+00 -0.15241E+01 3708 0.156E+00 0.141E+01
DAV: 15 0.490899085560E+04 -0.71913E+00 -0.13720E+01 3996 0.179E+00 0.173E+01
DAV: 16 0.490804029133E+04 -0.95056E+00 -0.17944E+01 3168 0.200E+00 0.181E+01
DAV: 17 0.490990902426E+04 0.18687E+01 -0.13677E+01 3456 0.189E+00 0.118E+01
DAV: 18 0.490858759250E+04 -0.13214E+01 -0.92029E+00 3456 0.160E+00 0.110E+01
DAV: 19 0.490863085704E+04 0.43265E-01 -0.64549E+00 2700 0.125E+00 0.885E+00
DAV: 20 0.490842466623E+04 -0.20619E+00 -0.35126E+00 3168 0.932E-01 0.568E+00
DAV: 21 0.490810713682E+04 -0.31753E+00 -0.21972E+00 3528 0.701E-01 0.581E+00
DAV: 22 0.490792260970E+04 -0.18453E+00 -0.16706E+00 2880 0.605E-01 0.425E+00
DAV: 23 0.490792497807E+04 0.23684E-02 -0.13918E+00 3528 0.560E-01 0.418E+00
DAV: 24 0.490786825121E+04 -0.56727E-01 -0.69115E-01 2808 0.563E-01 0.304E+00
DAV: 25 0.490782033245E+04 -0.47919E-01 -0.65032E-01 3060 0.459E-01 0.322E+00
DAV: 26 0.490779004279E+04 -0.30290E-01 -0.60156E-01 3060 0.432E-01 0.283E+00
DAV: 27 0.490781391677E+04 0.23874E-01 -0.37513E-01 2772 0.363E-01 0.224E+00
DAV: 28 0.490773928210E+04 -0.74635E-01 -0.32454E-01 3132 0.321E-01 0.180E+00
DAV: 29 0.490768547461E+04 -0.53807E-01 -0.13560E-01 2844 0.271E-01 0.120E+00
DAV: 30 0.490765685553E+04 -0.28619E-01 -0.83178E-02 3096 0.204E-01 0.124E+00
DAV: 31 0.490765015580E+04 -0.66997E-02 -0.54899E-02 2880 0.154E-01 0.912E-01
DAV: 32 0.490763987659E+04 -0.10279E-01 -0.35171E-02 3132 0.125E-01 0.871E-01
DAV: 33 0.490763412381E+04 -0.57528E-02 -0.22649E-02 2916 0.107E-01 0.625E-01
DAV: 34 0.490762097598E+04 -0.13148E-01 -0.17046E-02 3096 0.858E-02 0.682E-01
DAV: 35 0.490761645026E+04 -0.45257E-02 -0.16814E-02 2880 0.828E-02 0.572E-01
DAV: 36 0.490761254294E+04 -0.39073E-02 -0.16234E-02 2844 0.801E-02 0.601E-01
DAV: 37 0.490761719581E+04 0.46529E-02 -0.11096E-02 2880 0.750E-02 0.582E-01
DAV: 38 0.490761732677E+04 0.13095E-03 -0.62070E-03 2808 0.532E-02 0.523E-01
DAV: 39 0.490761917664E+04 0.18499E-02 -0.34553E-03 2844 0.437E-02 0.522E-01
DAV: 40 0.490762314240E+04 0.39658E-02 -0.14577E-03 2880 0.323E-02 0.514E-01
DAV: 41 0.490762552693E+04 0.23845E-02 -0.56852E-04 2952 0.200E-02 0.524E-01
DAV: 42 0.490762903391E+04 0.35070E-02 -0.17113E-03 3600 0.207E-02 0.627E-01
DAV: 43 0.490763692596E+04 0.78921E-02 -0.21475E-03 2844 0.348E-02 0.712E-01
DAV: 44 0.490764742184E+04 0.10496E-01 -0.97677E-04 2772 0.302E-02 0.755E-01
DAV: 45 0.490765344171E+04 0.60199E-02 -0.64469E-04 2880 0.230E-02 0.810E-01
DAV: 46 0.490765942063E+04 0.59789E-02 -0.56534E-04 2772 0.226E-02 0.835E-01
DAV: 47 0.490766102933E+04 0.16087E-02 -0.75470E-04 3168 0.239E-02 0.784E-01
DAV: 48 0.490765122520E+04 -0.98041E-02 -0.28400E-03 3168 0.298E-02 0.659E-01
DAV: 49 0.490763367507E+04 -0.17550E-01 -0.60803E-03 2916 0.488E-02 0.456E-01
DAV: 50 0.490761048597E+04 -0.23189E-01 -0.96439E-03 2808 0.686E-02 0.499E-01
DAV: 51 0.490761287218E+04 0.23862E-02 -0.14170E-02 2736 0.989E-02 0.772E-01
DAV: 52 0.490764797680E+04 0.35105E-01 -0.91785E-03 2700 0.926E-02 0.875E-01
DAV: 53 0.490767702914E+04 0.29052E-01 -0.45502E-03 2736 0.594E-02 0.918E-01
DAV: 54 0.490769348063E+04 0.16451E-01 -0.17149E-03 2988 0.382E-02 0.928E-01
DAV: 55 0.490770280125E+04 0.93206E-02 -0.84087E-04 3132 0.238E-02 0.956E-01
DAV: 56 0.490771132420E+04 0.85230E-02 -0.23287E-04 2736 0.139E-02 0.966E-01
DAV: 57 0.490772025717E+04 0.89330E-02 -0.54756E-03 3744 0.298E-02 0.129E+00
DAV: 58 0.490775730156E+04 0.37044E-01 -0.37850E-03 2736 0.460E-02 0.119E+00
DAV: 59 0.490775025539E+04 -0.70462E-02 -0.57334E-04 2880 0.243E-02 0.123E+00
DAV: 60 0.490775732926E+04 0.70739E-02 -0.19937E-04 3204 0.123E-02 0.124E+00
DAV: 61 0.490775900241E+04 0.16731E-02 -0.87341E-05 2664 0.912E-03 0.124E+00
DAV: 62 0.490775505212E+04 -0.39503E-02 -0.21887E-03 3780 0.229E-02 0.109E+00
DAV: 63 0.490773303943E+04 -0.22013E-01 -0.13728E-03 2736 0.335E-02 0.105E+00
DAV: 64 0.490772565925E+04 -0.73802E-02 -0.78807E-04 3492 0.204E-02 0.981E-01
DAV: 65 0.490771404884E+04 -0.11610E-01 -0.92255E-04 2952 0.225E-02 0.875E-01
DAV: 66 0.490769460999E+04 -0.19439E-01 -0.16366E-03 3168 0.277E-02 0.767E-01
DAV: 67 0.490767592551E+04 -0.18684E-01 -0.12384E-02 3348 0.449E-02 0.101E+00
DAV: 68 0.490767314766E+04 -0.27778E-02 -0.13282E-02 2628 0.666E-02 0.647E-01
DAV: 69 0.490763709415E+04 -0.36054E-01 -0.49229E-03 2592 0.618E-02 0.603E-01
DAV: 70 0.490762635705E+04 -0.10737E-01 -0.32536E-03 2664 0.479E-02 0.587E-01
DAV: 71 0.490762344104E+04 -0.29160E-02 -0.24698E-03 2592 0.411E-02 0.619E-01
DAV: 72 0.490762793444E+04 0.44934E-02 -0.38013E-03 2592 0.473E-02 0.689E-01
DAV: 73 0.490763575840E+04 0.78240E-02 -0.27869E-03 2592 0.417E-02 0.677E-01
DAV: 74 0.490763685537E+04 0.10970E-02 -0.12249E-03 3060 0.255E-02 0.739E-01
DAV: 75 0.490764165678E+04 0.48014E-02 -0.57870E-04 3276 0.184E-02 0.775E-01
DAV: 76 0.490764422437E+04 0.25676E-02 -0.68883E-04 3060 0.151E-02 0.798E-01
DAV: 77 0.490764495871E+04 0.73434E-03 -0.17986E-02 4212 0.525E-02 0.954E-01
DAV: 78 0.490765186067E+04 0.69020E-02 -0.18457E-02 2592 0.760E-02 0.693E-01
DAV: 79 0.490764382243E+04 -0.80382E-02 -0.26788E-03 2592 0.436E-02 0.655E-01
DAV: 80 0.490764171953E+04 -0.21029E-02 -0.15359E-03 3312 0.308E-02 0.665E-01
DAV: 81 0.490763980603E+04 -0.19135E-02 -0.18555E-03 3312 0.285E-02 0.669E-01
DAV: 82 0.490763116062E+04 -0.86454E-02 -0.50816E-03 3492 0.407E-02 0.803E-01
DAV: 83 0.490763307169E+04 0.19111E-02 -0.55968E-03 2592 0.598E-02 0.876E-01
DAV: 84 0.490764151730E+04 0.84456E-02 -0.34616E-03 2592 0.521E-02 0.990E-01
DAV: 85 0.490765749619E+04 0.15979E-01 -0.25472E-03 2592 0.413E-02 0.111E+00
DAV: 86 0.490767400791E+04 0.16512E-01 -0.73825E-04 2592 0.278E-02 0.114E+00
DAV: 87 0.490767767587E+04 0.36680E-02 -0.30766E-03 3744 0.302E-02 0.125E+00
DAV: 88 0.490768649585E+04 0.88200E-02 -0.29136E-03 2628 0.435E-02 0.121E+00
DAV: 89 0.490768659607E+04 0.10021E-03 -0.12869E-03 2880 0.298E-02 0.122E+00
DAV: 90 0.490769043189E+04 0.38358E-02 -0.12622E-03 2592 0.283E-02 0.121E+00
DAV: 91 0.490769213102E+04 0.16991E-02 -0.12717E-03 2592 0.279E-02 0.122E+00
DAV: 92 0.490769386968E+04 0.17387E-02 -0.30041E-03 2736 0.330E-02 0.110E+00
DAV: 93 0.490768357159E+04 -0.10298E-01 -0.19532E-03 2628 0.380E-02 0.105E+00
DAV: 94 0.490767452811E+04 -0.90435E-02 -0.62259E-04 2736 0.223E-02 0.981E-01
DAV: 95 0.490766574035E+04 -0.87878E-02 -0.30556E-04 3168 0.157E-02 0.949E-01
DAV: 96 0.490765871734E+04 -0.70230E-02 -0.45901E-04 2592 0.158E-02 0.905E-01
DAV: 97 0.490765311758E+04 -0.55998E-02 -0.21510E-03 2952 0.284E-02 0.110E+00
DAV: 98 0.490766626759E+04 0.13150E-01 -0.11578E-03 2628 0.310E-02 0.106E+00
DAV: 99 0.490766498376E+04 -0.12838E-02 -0.85359E-04 2988 0.205E-02 0.101E+00
DAV: 100 0.490766057972E+04 -0.44040E-02 -0.55369E-04 2844 0.167E-02 0.969E-01
DAV: 101 0.490765656094E+04 -0.40188E-02 -0.41291E-04 2664 0.171E-02 0.942E-01
DAV: 102 0.490764985656E+04 -0.67044E-02 -0.40380E-02 4320 0.815E-02 0.143E+00
DAV: 103 0.490768134848E+04 0.31492E-01 -0.40224E-02 2736 0.138E-01 0.828E-01
DAV: 104 0.490764562883E+04 -0.35720E-01 -0.90010E-03 3204 0.807E-02 0.765E-01
DAV: 105 0.490763463136E+04 -0.10997E-01 -0.45000E-03 2844 0.524E-02 0.629E-01
DAV: 106 0.490762487335E+04 -0.97580E-02 -0.30126E-03 2700 0.457E-02 0.598E-01
DAV: 107 0.490762330740E+04 -0.15660E-02 -0.33839E-03 2592 0.426E-02 0.688E-01
DAV: 108 0.490762754793E+04 0.42405E-02 -0.18211E-03 2592 0.358E-02 0.630E-01
DAV: 109 0.490762656033E+04 -0.98759E-03 -0.71355E-04 3240 0.222E-02 0.633E-01
DAV: 110 0.490762728460E+04 0.72426E-03 -0.26121E-04 2700 0.158E-02 0.620E-01
DAV: 111 0.490762664177E+04 -0.64282E-03 -0.29637E-04 3024 0.128E-02 0.630E-01
DAV: 112 0.490762674603E+04 0.10425E-03 -0.43227E-03 3744 0.306E-02 0.815E-01
DAV: 113 0.490763493283E+04 0.81868E-02 -0.39543E-03 2844 0.415E-02 0.723E-01
DAV: 114 0.490763099943E+04 -0.39334E-02 -0.22266E-03 2880 0.325E-02 0.675E-01
DAV: 115 0.490762977755E+04 -0.12219E-02 -0.13660E-03 2916 0.271E-02 0.672E-01
DAV: 116 0.490763182134E+04 0.20438E-02 -0.49984E-04 3096 0.202E-02 0.681E-01
DAV: 117 0.490763269880E+04 0.87746E-03 -0.11098E-02 3132 0.504E-02 0.771E-01
DAV: 118 0.490763786789E+04 0.51691E-02 -0.81913E-03 2592 0.748E-02 0.689E-01
DAV: 119 0.490764137416E+04 0.35063E-02 -0.38032E-03 2592 0.532E-02 0.719E-01
DAV: 120 0.490765034584E+04 0.89717E-02 -0.21743E-03 2592 0.407E-02 0.694E-01
DAV: 121 0.490765253359E+04 0.21877E-02 -0.10983E-03 2592 0.273E-02 0.652E-01
DAV: 122 0.490764862848E+04 -0.39051E-02 -0.38071E-03 3816 0.308E-02 0.793E-01
DAV: 123 0.490765495974E+04 0.63313E-02 -0.33216E-03 2664 0.434E-02 0.706E-01
DAV: 124 0.490765014950E+04 -0.48102E-02 -0.82681E-04 2844 0.261E-02 0.728E-01
DAV: 125 0.490764992791E+04 -0.22159E-03 -0.36961E-04 2916 0.160E-02 0.741E-01
DAV: 126 0.490764983943E+04 -0.88482E-04 -0.13923E-04 2988 0.111E-02 0.749E-01
DAV: 127 0.490765432394E+04 0.44845E-02 -0.18786E-02 3096 0.645E-02 0.140E+00
DAV: 128 0.490771097366E+04 0.56650E-01 -0.13331E-02 2592 0.910E-02 0.137E+00
DAV: 129 0.490771688664E+04 0.59130E-02 -0.33130E-03 2808 0.563E-02 0.144E+00
DAV: 130 0.490772505187E+04 0.81652E-02 -0.24948E-03 2592 0.412E-02 0.143E+00
DAV: 131 0.490772859777E+04 0.35459E-02 -0.15395E-03 2592 0.354E-02 0.145E+00
DAV: 132 0.490772291441E+04 -0.56834E-02 -0.27863E-02 3096 0.797E-02 0.927E-01
DAV: 133 0.490765281690E+04 -0.70098E-01 -0.20842E-02 2592 0.114E-01 0.790E-01
DAV: 134 0.490764434729E+04 -0.84696E-02 -0.47769E-03 2592 0.656E-02 0.803E-01
DAV: 135 0.490764778024E+04 0.34329E-02 -0.18466E-03 2664 0.365E-02 0.872E-01
DAV: 136 0.490765680455E+04 0.90243E-02 -0.90099E-04 2952 0.248E-02 0.938E-01
DAV: 137 0.490765562925E+04 -0.11753E-02 -0.20539E-02 4284 0.627E-02 0.109E+00
DAV: 138 0.490765239955E+04 -0.32297E-02 -0.16958E-02 2916 0.101E-01 0.750E-01
DAV: 139 0.490763886314E+04 -0.13536E-01 -0.37568E-03 2808 0.520E-02 0.692E-01
DAV: 140 0.490763218879E+04 -0.66744E-02 -0.14856E-03 3204 0.297E-02 0.645E-01
DAV: 141 0.490762956023E+04 -0.26286E-02 -0.80997E-04 3096 0.227E-02 0.608E-01
DAV: 142 0.490762424108E+04 -0.53192E-02 -0.13324E-02 4212 0.523E-02 0.827E-01
DAV: 143 0.490763269709E+04 0.84560E-02 -0.12759E-02 2952 0.952E-02 0.640E-01
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DAV: 145 0.490762966703E+04 -0.71972E-04 -0.92327E-04 3600 0.244E-02 0.610E-01
DAV: 146 0.490763035510E+04 0.68807E-03 -0.41594E-04 3060 0.150E-02 0.594E-01
DAV: 147 0.490762640155E+04 -0.39535E-02 -0.10359E-02 3996 0.408E-02 0.701E-01
DAV: 148 0.490762336575E+04 -0.30358E-02 -0.10639E-02 3024 0.678E-02 0.595E-01
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DAV: 153 0.490763528526E+04 0.23296E-02 -0.27630E-03 2808 0.347E-02 0.732E-01
DAV: 154 0.490763126209E+04 -0.40232E-02 -0.11663E-03 2664 0.273E-02 0.698E-01
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DAV: 164 0.490765755864E+04 0.30250E-02 -0.20082E-03 2772 0.371E-02 0.106E+00
DAV: 165 0.490766337377E+04 0.58151E-02 -0.10882E-03 2736 0.295E-02 0.108E+00
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DAV: 177 0.490763234351E+04 0.12903E-02 -0.23561E-04 2916 0.806E-03 0.617E-01
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DAV: 179 0.490763418427E+04 0.29872E-03 -0.51304E-05 2412 0.822E-03 0.622E-01
DAV: 180 0.490763509009E+04 0.90582E-03 -0.26989E-05 2592 0.427E-03
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4068 T= ****** E= 0.28397521E+04 F= -.37517337E+03 E0= -.37517337E+03 EK= 0.32149E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
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DAV: 2 0.450401690964E+04 -0.32815E+02 -0.31211E+02 3060 0.188E+01
DAV: 3 0.450305835459E+04 -0.95856E+00 -0.92604E+00 3528 0.229E+00
DAV: 4 0.450302679385E+04 -0.31561E-01 -0.30443E-01 3708 0.372E-01 0.133E+02
DAV: 5 0.490830832933E+04 0.40528E+03 -0.17170E+03 3744 0.262E+01 0.726E+01
DAV: 6 0.489720109436E+04 -0.11107E+02 -0.14702E+03 3960 0.220E+01 0.622E+01
DAV: 7 0.489100060329E+04 -0.62005E+01 -0.13782E+03 3852 0.219E+01 0.585E+01
DAV: 8 0.489890161911E+04 0.79010E+01 -0.99871E+02 3528 0.174E+01 0.516E+01
DAV: 9 0.495303103052E+04 0.54129E+02 -0.50494E+02 3600 0.136E+01 0.449E+01
DAV: 10 0.498533379192E+04 0.32303E+02 -0.23937E+02 3492 0.818E+00 0.331E+01
DAV: 11 0.499232023327E+04 0.69864E+01 -0.89242E+01 3852 0.507E+00 0.268E+01
DAV: 12 0.499383167603E+04 0.15114E+01 -0.67405E+01 3888 0.363E+00 0.213E+01
DAV: 13 0.499262878305E+04 -0.12029E+01 -0.55893E+01 4320 0.340E+00 0.216E+01
DAV: 14 0.499360052430E+04 0.97174E+00 -0.35775E+01 3636 0.265E+00 0.182E+01
DAV: 15 0.499445365380E+04 0.85313E+00 -0.18620E+01 3816 0.212E+00 0.185E+01
DAV: 16 0.499465919189E+04 0.20554E+00 -0.19382E+01 3564 0.170E+00 0.154E+01
DAV: 17 0.499082087309E+04 -0.38383E+01 -0.27413E+01 4032 0.217E+00 0.217E+01
DAV: 18 0.499294060659E+04 0.21197E+01 -0.24502E+01 4032 0.240E+00 0.167E+01
DAV: 19 0.499298916771E+04 0.48561E-01 -0.16070E+01 3456 0.203E+00 0.163E+01
DAV: 20 0.499350973549E+04 0.52057E+00 -0.15000E+01 3456 0.177E+00 0.120E+01
DAV: 21 0.499279156717E+04 -0.71817E+00 -0.65183E+00 3456 0.126E+00 0.789E+00
DAV: 22 0.499264917405E+04 -0.14239E+00 -0.30489E+00 3168 0.966E-01 0.607E+00
DAV: 23 0.499240887301E+04 -0.24030E+00 -0.16057E+00 3600 0.748E-01 0.463E+00
DAV: 24 0.499209724899E+04 -0.31162E+00 -0.16832E+00 3456 0.643E-01 0.501E+00
DAV: 25 0.499212742522E+04 0.30176E-01 -0.21320E+00 3240 0.654E-01 0.567E+00
DAV: 26 0.499215594382E+04 0.28519E-01 -0.19200E+00 3456 0.704E-01 0.506E+00
DAV: 27 0.499209857282E+04 -0.57371E-01 -0.14323E+00 3096 0.628E-01 0.384E+00
DAV: 28 0.499201172080E+04 -0.86852E-01 -0.83031E-01 3420 0.566E-01 0.319E+00
DAV: 29 0.499192906996E+04 -0.82651E-01 -0.47100E-01 3312 0.419E-01 0.300E+00
DAV: 30 0.499193817008E+04 0.91001E-02 -0.27419E-01 3456 0.303E-01 0.197E+00
DAV: 31 0.499187365592E+04 -0.64514E-01 -0.15682E-01 2844 0.246E-01 0.168E+00
DAV: 32 0.499180766265E+04 -0.65993E-01 -0.11706E-01 3240 0.216E-01 0.117E+00
DAV: 33 0.499176465381E+04 -0.43009E-01 -0.92489E-02 3348 0.175E-01 0.109E+00
DAV: 34 0.499173377136E+04 -0.30882E-01 -0.11903E-01 3384 0.159E-01 0.137E+00
DAV: 35 0.499175558718E+04 0.21816E-01 -0.72602E-02 3096 0.187E-01 0.831E-01
DAV: 36 0.499174376524E+04 -0.11822E-01 -0.38662E-02 2988 0.129E-01 0.833E-01
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DAV: 38 0.499174283553E+04 0.28366E-02 -0.65694E-03 2880 0.613E-02 0.531E-01
DAV: 39 0.499174119333E+04 -0.16422E-02 -0.57655E-03 3384 0.404E-02 0.557E-01
DAV: 40 0.499173807449E+04 -0.31188E-02 -0.28146E-03 3168 0.318E-02 0.500E-01
DAV: 41 0.499173460525E+04 -0.34692E-02 -0.32981E-03 3240 0.292E-02 0.502E-01
DAV: 42 0.499172275540E+04 -0.11850E-01 -0.10102E-02 3528 0.466E-02 0.559E-01
DAV: 43 0.499170767003E+04 -0.15085E-01 -0.26526E-02 3312 0.915E-02 0.889E-01
DAV: 44 0.499172192582E+04 0.14256E-01 -0.36081E-02 2880 0.126E-01 0.115E+00
DAV: 45 0.499176556055E+04 0.43635E-01 -0.20576E-02 2772 0.115E-01 0.120E+00
DAV: 46 0.499179414223E+04 0.28582E-01 -0.60866E-03 3024 0.706E-02 0.119E+00
DAV: 47 0.499180666845E+04 0.12526E-01 -0.18362E-03 2772 0.376E-02 0.118E+00
DAV: 48 0.499181053867E+04 0.38702E-02 -0.76406E-04 3528 0.191E-02 0.124E+00
DAV: 49 0.499181659640E+04 0.60577E-02 -0.81402E-04 3132 0.176E-02 0.123E+00
DAV: 50 0.499181589299E+04 -0.70341E-03 -0.19373E-03 3204 0.246E-02 0.118E+00
DAV: 51 0.499181127541E+04 -0.46176E-02 -0.28474E-03 3096 0.260E-02 0.112E+00
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DAV: 56 0.499171052321E+04 -0.16386E-01 -0.91204E-03 2808 0.843E-02 0.590E-01
DAV: 57 0.499172043676E+04 0.99135E-02 -0.76911E-03 2808 0.765E-02 0.755E-01
DAV: 58 0.499174092397E+04 0.20487E-01 -0.35569E-03 2844 0.577E-02 0.835E-01
DAV: 59 0.499175523172E+04 0.14308E-01 -0.24567E-03 2808 0.380E-02 0.989E-01
DAV: 60 0.499177445979E+04 0.19228E-01 -0.68769E-03 3456 0.460E-02 0.127E+00
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DAV: 62 0.499180584853E+04 0.44933E-02 -0.38334E-03 2916 0.514E-02 0.121E+00
DAV: 63 0.499179499644E+04 -0.10852E-01 -0.16474E-03 2952 0.321E-02 0.107E+00
DAV: 64 0.499177872171E+04 -0.16275E-01 -0.23644E-03 2952 0.290E-02 0.858E-01
DAV: 65 0.499175644779E+04 -0.22274E-01 -0.24367E-03 3024 0.364E-02 0.739E-01
DAV: 66 0.499174290592E+04 -0.13542E-01 -0.35783E-03 2988 0.389E-02 0.621E-01
DAV: 67 0.499173342753E+04 -0.94784E-02 -0.37282E-03 3024 0.482E-02 0.676E-01
DAV: 68 0.499173950646E+04 0.60789E-02 -0.17631E-03 2880 0.391E-02 0.652E-01
DAV: 69 0.499173816636E+04 -0.13401E-02 -0.12746E-03 2988 0.271E-02 0.609E-01
DAV: 70 0.499173077066E+04 -0.73957E-02 -0.27865E-03 2844 0.346E-02 0.644E-01
DAV: 71 0.499172849158E+04 -0.22791E-02 -0.12817E-03 2772 0.340E-02 0.649E-01
DAV: 72 0.499173284719E+04 0.43556E-02 -0.69715E-04 3240 0.214E-02 0.683E-01
DAV: 73 0.499173958670E+04 0.67395E-02 -0.48671E-04 2772 0.212E-02 0.719E-01
DAV: 74 0.499174573542E+04 0.61487E-02 -0.23552E-04 2664 0.144E-02 0.737E-01
DAV: 75 0.499174866258E+04 0.29272E-02 -0.21248E-03 3600 0.200E-02 0.792E-01
DAV: 76 0.499175375261E+04 0.50900E-02 -0.26707E-03 3168 0.282E-02 0.793E-01
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DAV: 78 0.499175552320E+04 0.25546E-02 -0.13246E-04 3204 0.827E-03 0.809E-01
DAV: 79 0.499175493199E+04 -0.59121E-03 -0.11867E-04 2412 0.876E-03 0.780E-01
DAV: 80 0.499175134597E+04 -0.35860E-02 -0.25514E-03 3564 0.203E-02 0.702E-01
DAV: 81 0.499174345570E+04 -0.78903E-02 -0.32315E-03 2988 0.327E-02 0.675E-01
DAV: 82 0.499174101199E+04 -0.24437E-02 -0.10460E-03 2808 0.246E-02 0.652E-01
DAV: 83 0.499173833524E+04 -0.26768E-02 -0.47649E-04 2988 0.168E-02 0.620E-01
DAV: 84 0.499173335056E+04 -0.49847E-02 -0.73765E-04 2808 0.181E-02 0.588E-01
DAV: 85 0.499172847509E+04 -0.48755E-02 -0.34927E-03 2736 0.393E-02 0.699E-01
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DAV: 87 0.499174559477E+04 0.10788E-01 -0.11470E-03 2664 0.340E-02 0.876E-01
DAV: 88 0.499175128928E+04 0.56945E-02 -0.38771E-04 3024 0.177E-02 0.887E-01
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DAV: 91 0.499175480239E+04 0.17406E-02 -0.30289E-03 2952 0.269E-02 0.905E-01
DAV: 92 0.499175468659E+04 -0.11580E-03 -0.36575E-04 3060 0.163E-02 0.888E-01
DAV: 93 0.499175474721E+04 0.60619E-04 -0.19979E-04 3312 0.101E-02 0.873E-01
DAV: 94 0.499175377662E+04 -0.97059E-03 -0.81651E-05 2880 0.822E-03 0.869E-01
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DAV: 98 0.499175194045E+04 0.33095E-03 -0.90108E-05 3492 0.772E-03 0.879E-01
DAV: 99 0.499175238368E+04 0.44323E-03 -0.52369E-05 2160 0.520E-03 0.869E-01
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DAV: 132 0.499177420363E+04 -0.27887E-02 -0.15806E-02 2592 0.113E-01 0.108E+00
DAV: 133 0.499178040274E+04 0.61991E-02 -0.39909E-03 3204 0.561E-02 0.104E+00
DAV: 134 0.499178123860E+04 0.83586E-03 -0.18604E-03 2988 0.340E-02 0.105E+00
DAV: 135 0.499177883025E+04 -0.24083E-02 -0.92729E-03 3240 0.461E-02 0.108E+00
DAV: 136 0.499177419684E+04 -0.46334E-02 -0.10239E-02 2736 0.661E-02 0.994E-01
DAV: 137 0.499177279511E+04 -0.14017E-02 -0.30868E-03 2736 0.394E-02 0.959E-01
DAV: 138 0.499176974202E+04 -0.30531E-02 -0.13542E-03 3132 0.273E-02 0.937E-01
DAV: 139 0.499176886571E+04 -0.87631E-03 -0.48949E-04 3312 0.169E-02 0.911E-01
DAV: 140 0.499176542909E+04 -0.34366E-02 -0.65329E-04 3420 0.160E-02 0.892E-01
DAV: 141 0.499176351634E+04 -0.19127E-02 -0.72920E-04 2844 0.184E-02 0.875E-01
DAV: 142 0.499176116865E+04 -0.23477E-02 -0.26443E-04 3060 0.135E-02 0.868E-01
DAV: 143 0.499175951764E+04 -0.16510E-02 -0.25290E-04 2664 0.121E-02 0.861E-01
DAV: 144 0.499175825512E+04 -0.12625E-02 -0.31858E-04 2808 0.123E-02 0.845E-01
DAV: 145 0.499175430205E+04 -0.39531E-02 -0.73086E-03 4248 0.394E-02 0.943E-01
DAV: 146 0.499175271036E+04 -0.15917E-02 -0.83301E-03 2592 0.663E-02 0.834E-01
DAV: 147 0.499174623975E+04 -0.64706E-02 -0.35579E-03 2592 0.540E-02 0.842E-01
DAV: 148 0.499174835586E+04 0.21161E-02 -0.19077E-03 2592 0.403E-02 0.871E-01
DAV: 149 0.499175511524E+04 0.67594E-02 -0.71934E-04 2592 0.263E-02 0.893E-01
DAV: 150 0.499172758839E+04 -0.27527E-01 -0.14844E-01 4500 0.145E-01 0.218E+00
DAV: 151 0.499183390995E+04 0.10632E+00 -0.11294E-01 2700 0.240E-01 0.119E+00
DAV: 152 0.499177867229E+04 -0.55238E-01 -0.27645E-02 3384 0.123E-01 0.958E-01
DAV: 153 0.499176323666E+04 -0.15436E-01 -0.10929E-02 3096 0.706E-02 0.824E-01
DAV: 154 0.499175540951E+04 -0.78272E-02 -0.29164E-03 3384 0.437E-02 0.809E-01
DAV: 155 0.499173599702E+04 -0.19412E-01 -0.78033E-02 4464 0.128E-01 0.185E+00
DAV: 156 0.499183388435E+04 0.97887E-01 -0.70517E-02 2592 0.207E-01 0.127E+00
DAV: 157 0.499180174976E+04 -0.32135E-01 -0.19587E-02 3024 0.111E-01 0.115E+00
DAV: 158 0.499179635634E+04 -0.53934E-02 -0.76344E-03 3456 0.616E-02 0.107E+00
DAV: 159 0.499178940198E+04 -0.69544E-02 -0.98740E-04 2880 0.315E-02 0.105E+00
DAV: 160 0.499178674808E+04 -0.26539E-02 -0.41894E-03 4284 0.333E-02 0.107E+00
DAV: 161 0.499178687091E+04 0.12283E-03 -0.45864E-03 3456 0.439E-02 0.102E+00
DAV: 162 0.499178257869E+04 -0.42922E-02 -0.16124E-03 3384 0.284E-02 0.972E-01
DAV: 163 0.499177661897E+04 -0.59597E-02 -0.77985E-04 3384 0.211E-02 0.936E-01
DAV: 164 0.499177123096E+04 -0.53880E-02 -0.41667E-04 3096 0.165E-02 0.881E-01
DAV: 165 0.499175751489E+04 -0.13716E-01 -0.91893E-03 3816 0.494E-02 0.831E-01
DAV: 166 0.499174121030E+04 -0.16305E-01 -0.82539E-03 2592 0.771E-02 0.595E-01
DAV: 167 0.499172144397E+04 -0.19766E-01 -0.43066E-03 2592 0.522E-02 0.527E-01
DAV: 168 0.499171025027E+04 -0.11194E-01 -0.47030E-03 2592 0.567E-02 0.530E-01
DAV: 169 0.499171136398E+04 0.11137E-02 -0.32540E-03 2592 0.545E-02 0.591E-01
DAV: 170 0.499171881546E+04 0.74515E-02 -0.24275E-03 2844 0.422E-02 0.628E-01
DAV: 171 0.499172407315E+04 0.52577E-02 -0.20331E-03 2700 0.354E-02 0.608E-01
DAV: 172 0.499172655560E+04 0.24824E-02 -0.17242E-03 2592 0.332E-02 0.682E-01
DAV: 173 0.499173506766E+04 0.85121E-02 -0.13749E-03 2592 0.318E-02 0.774E-01
DAV: 174 0.499174347697E+04 0.84093E-02 -0.35826E-04 2808 0.186E-02 0.797E-01
DAV: 175 0.499174592368E+04 0.24467E-02 -0.79537E-04 3672 0.149E-02 0.751E-01
DAV: 176 0.499174331850E+04 -0.26052E-02 -0.63771E-04 3348 0.168E-02 0.715E-01
DAV: 177 0.499174073109E+04 -0.25874E-02 -0.24054E-04 2916 0.109E-02 0.685E-01
DAV: 178 0.499173825212E+04 -0.24790E-02 -0.28699E-04 2952 0.102E-02 0.622E-01
DAV: 179 0.499173430962E+04 -0.39425E-02 -0.94927E-05 2484 0.970E-03 0.600E-01
DAV: 180 0.499173138331E+04 -0.29263E-02 -0.33375E-03 3456 0.251E-02
4069 T= ****** E= 0.80312398E+04 F= 0.49917314E+04 E0= 0.49921063E+04 EK= 0.30395E+04 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 0.482638424400E+04 -0.16535E+03 -0.24159E+03 3060 0.637E+01 0.889E+01
DAV: 2 0.497904810430E+04 0.15266E+03 -0.73004E+02 3600 0.212E+01 0.576E+01
DAV: 3 0.487633887281E+04 -0.10271E+03 -0.17790E+03 3744 0.203E+01 0.617E+01
DAV: 4 0.497751400219E+04 0.10118E+03 -0.95994E+02 3708 0.183E+01 0.533E+01
DAV: 5 0.499698855477E+04 0.19475E+02 -0.34643E+02 3600 0.125E+01 0.420E+01
DAV: 6 0.502358140788E+04 0.26593E+02 -0.18136E+02 3744 0.865E+00 0.354E+01
DAV: 7 0.503626272955E+04 0.12681E+02 -0.15183E+02 3744 0.516E+00 0.284E+01
DAV: 8 0.503623844814E+04 -0.24281E-01 -0.95113E+01 3780 0.442E+00 0.281E+01
DAV: 9 0.503926627327E+04 0.30278E+01 -0.53811E+01 3672 0.351E+00 0.265E+01
DAV: 10 0.504177900141E+04 0.25127E+01 -0.37220E+01 3708 0.293E+00 0.194E+01
DAV: 11 0.504367417264E+04 0.18952E+01 -0.21907E+01 3492 0.216E+00 0.168E+01
DAV: 12 0.504079034157E+04 -0.28838E+01 -0.29274E+01 3960 0.231E+00 0.209E+01
DAV: 13 0.504105901302E+04 0.26867E+00 -0.31037E+01 3384 0.202E+00 0.146E+01
DAV: 14 0.504092419186E+04 -0.13482E+00 -0.13631E+01 3240 0.173E+00 0.141E+01
DAV: 15 0.504099696170E+04 0.72770E-01 -0.12269E+01 3384 0.149E+00 0.141E+01
DAV: 16 0.503964649233E+04 -0.13505E+01 -0.15195E+01 3708 0.152E+00 0.154E+01
DAV: 17 0.504090427541E+04 0.12578E+01 -0.12027E+01 3420 0.145E+00 0.107E+01
DAV: 18 0.504026706277E+04 -0.63721E+00 -0.50991E+00 3132 0.126E+00 0.930E+00
DAV: 19 0.504028419437E+04 0.17132E-01 -0.47612E+00 3456 0.942E-01 0.764E+00
DAV: 20 0.504026175449E+04 -0.22440E-01 -0.24416E+00 3132 0.695E-01 0.533E+00
DAV: 21 0.503988696966E+04 -0.37478E+00 -0.18359E+00 3312 0.522E-01 0.467E+00
DAV: 22 0.503976996591E+04 -0.11700E+00 -0.13713E+00 3168 0.555E-01 0.441E+00
DAV: 23 0.503978398479E+04 0.14019E-01 -0.72239E-01 3132 0.490E-01 0.289E+00
DAV: 24 0.503951295023E+04 -0.27103E+00 -0.13836E+00 3168 0.466E-01 0.523E+00
DAV: 25 0.503980798022E+04 0.29503E+00 -0.98347E-01 3132 0.528E-01 0.278E+00
DAV: 26 0.503960282753E+04 -0.20515E+00 -0.57172E-01 3060 0.409E-01 0.225E+00
DAV: 27 0.503951444782E+04 -0.88380E-01 -0.31159E-01 3024 0.314E-01 0.184E+00
DAV: 28 0.503949018477E+04 -0.24263E-01 -0.18457E-01 3240 0.242E-01 0.121E+00
DAV: 29 0.503946539999E+04 -0.24785E-01 -0.96682E-02 3168 0.185E-01 0.110E+00
DAV: 30 0.503945293689E+04 -0.12463E-01 -0.70315E-02 3168 0.165E-01 0.971E-01
DAV: 31 0.503945247906E+04 -0.45783E-03 -0.81738E-02 3024 0.136E-01 0.117E+00
DAV: 32 0.503943871645E+04 -0.13763E-01 -0.63144E-02 3168 0.112E-01 0.805E-01
DAV: 33 0.503942958555E+04 -0.91309E-02 -0.60937E-02 3240 0.121E-01 0.109E+00
DAV: 34 0.503944179600E+04 0.12210E-01 -0.29012E-02 2808 0.118E-01 0.689E-01
DAV: 35 0.503944544551E+04 0.36495E-02 -0.14532E-02 3168 0.721E-02 0.664E-01
DAV: 36 0.503943665805E+04 -0.87875E-02 -0.10060E-02 3384 0.626E-02 0.499E-01
DAV: 37 0.503943251556E+04 -0.41425E-02 -0.66805E-03 3096 0.517E-02 0.451E-01
DAV: 38 0.503942576976E+04 -0.67458E-02 -0.56119E-03 3024 0.460E-02 0.397E-01
DAV: 39 0.503941801557E+04 -0.77542E-02 -0.91359E-03 2988 0.551E-02 0.423E-01
DAV: 40 0.503941814181E+04 0.12624E-03 -0.59256E-03 2880 0.580E-02 0.308E-01
DAV: 41 0.503941652098E+04 -0.16208E-02 -0.35711E-03 2880 0.443E-02 0.272E-01
DAV: 42 0.503941536995E+04 -0.11510E-02 -0.23569E-03 3168 0.326E-02 0.286E-01
DAV: 43 0.503941536240E+04 -0.75585E-05 -0.28848E-03 3672 0.270E-02 0.282E-01
DAV: 44 0.503941373512E+04 -0.16273E-02 -0.27675E-03 3312 0.326E-02 0.303E-01
DAV: 45 0.503941358328E+04 -0.15184E-03 -0.47770E-03 3312 0.441E-02 0.450E-01
DAV: 46 0.503942412468E+04 0.10541E-01 -0.57975E-03 2880 0.587E-02 0.649E-01
DAV: 47 0.503944624159E+04 0.22117E-01 -0.67739E-03 2736 0.713E-02 0.868E-01
DAV: 48 0.503947748421E+04 0.31243E-01 -0.29323E-03 2880 0.542E-02 0.969E-01
DAV: 49 0.503949270039E+04 0.15216E-01 -0.30542E-03 3240 0.335E-02 0.121E+00
DAV: 50 0.503950948504E+04 0.16785E-01 -0.85398E-04 2880 0.316E-02 0.123E+00
DAV: 51 0.503951690729E+04 0.74222E-02 -0.39254E-04 3348 0.168E-02 0.127E+00
DAV: 52 0.503952281346E+04 0.59062E-02 -0.65882E-04 3420 0.170E-02 0.126E+00
DAV: 53 0.503952470731E+04 0.18938E-02 -0.85710E-04 3132 0.162E-02 0.125E+00
DAV: 54 0.503952353820E+04 -0.11691E-02 -0.90619E-04 3744 0.149E-02 0.123E+00
DAV: 55 0.503952106463E+04 -0.24736E-02 -0.43061E-04 2844 0.144E-02 0.120E+00
DAV: 56 0.503951871858E+04 -0.23461E-02 -0.12555E-04 2664 0.997E-03 0.119E+00
DAV: 57 0.503951807716E+04 -0.64142E-03 -0.19454E-04 2556 0.803E-03 0.121E+00
DAV: 58 0.503952076671E+04 0.26895E-02 -0.19600E-04 2880 0.102E-02 0.121E+00
DAV: 59 0.503952133975E+04 0.57304E-03 -0.18973E-04 2736 0.999E-03 0.124E+00
DAV: 60 0.503952486666E+04 0.35269E-02 -0.15433E-04 2736 0.974E-03 0.123E+00
DAV: 61 0.503952508832E+04 0.22166E-03 -0.85807E-05 2700 0.892E-03 0.124E+00
DAV: 62 0.503952567828E+04 0.58997E-03 -0.57095E-03 4104 0.240E-02 0.133E+00
DAV: 63 0.503953064372E+04 0.49654E-02 -0.55196E-03 2808 0.400E-02 0.125E+00
DAV: 64 0.503952543705E+04 -0.52067E-02 -0.44990E-04 2844 0.227E-02 0.125E+00
DAV: 65 0.503952563201E+04 0.19496E-03 -0.11126E-04 3456 0.883E-03 0.125E+00
DAV: 66 0.503952560540E+04 -0.26611E-04 -0.50563E-05 2448 0.572E-03 0.126E+00
DAV: 67 0.503952592785E+04 0.32245E-03 -0.19652E-03 3672 0.195E-02 0.117E+00
DAV: 68 0.503951979560E+04 -0.61322E-02 -0.22648E-03 3276 0.290E-02 0.116E+00
DAV: 69 0.503951415464E+04 -0.56410E-02 -0.12856E-03 3096 0.222E-02 0.115E+00
DAV: 70 0.503951121377E+04 -0.29409E-02 -0.11421E-03 3312 0.186E-02 0.115E+00
DAV: 71 0.503950927639E+04 -0.19374E-02 -0.38102E-04 3132 0.156E-02 0.114E+00
DAV: 72 0.503950412465E+04 -0.51517E-02 -0.13363E-02 4032 0.324E-02 0.128E+00
DAV: 73 0.503950734039E+04 0.32157E-02 -0.18281E-02 2772 0.536E-02 0.115E+00
DAV: 74 0.503949957878E+04 -0.77616E-02 -0.27925E-03 2844 0.422E-02 0.115E+00
DAV: 75 0.503950200496E+04 0.24262E-02 -0.78972E-04 3204 0.266E-02 0.117E+00
DAV: 76 0.503950601472E+04 0.40098E-02 -0.59550E-04 2916 0.198E-02 0.122E+00
DAV: 77 0.503951198147E+04 0.59667E-02 -0.37337E-03 3852 0.285E-02 0.121E+00
DAV: 78 0.503951163806E+04 -0.34341E-03 -0.39459E-03 2808 0.400E-02 0.120E+00
DAV: 79 0.503951334636E+04 0.17083E-02 -0.18521E-03 3096 0.355E-02 0.120E+00
DAV: 80 0.503951574010E+04 0.23937E-02 -0.78489E-04 2772 0.267E-02 0.124E+00
DAV: 81 0.503952013774E+04 0.43976E-02 -0.22240E-04 3024 0.137E-02 0.125E+00
DAV: 82 0.503952006327E+04 -0.74475E-04 -0.11951E-02 4356 0.451E-02 0.116E+00
DAV: 83 0.503950732353E+04 -0.12740E-01 -0.14221E-02 2700 0.699E-02 0.105E+00
DAV: 84 0.503949590561E+04 -0.11418E-01 -0.25903E-03 2664 0.417E-02 0.105E+00
DAV: 85 0.503949467892E+04 -0.12267E-02 -0.13586E-03 3564 0.253E-02 0.108E+00
DAV: 86 0.503949561854E+04 0.93961E-03 -0.10482E-03 2844 0.213E-02 0.111E+00
DAV: 87 0.503949519854E+04 -0.42000E-03 -0.35511E-03 3924 0.271E-02 0.114E+00
DAV: 88 0.503949460640E+04 -0.59214E-03 -0.46878E-03 3384 0.341E-02 0.112E+00
DAV: 89 0.503949116868E+04 -0.34377E-02 -0.89469E-04 2880 0.258E-02 0.110E+00
DAV: 90 0.503948923306E+04 -0.19356E-02 -0.48031E-04 2664 0.204E-02 0.111E+00
DAV: 91 0.503948756970E+04 -0.16634E-02 -0.11911E-03 2628 0.239E-02 0.113E+00
DAV: 92 0.503947916120E+04 -0.84085E-02 -0.64228E-02 4104 0.113E-01 0.174E+00
DAV: 93 0.503953019800E+04 0.51037E-01 -0.61245E-02 2772 0.175E-01 0.136E+00
DAV: 94 0.503952431765E+04 -0.58804E-02 -0.14322E-02 3168 0.936E-02 0.127E+00
DAV: 95 0.503952264568E+04 -0.16720E-02 -0.45063E-03 2808 0.613E-02 0.123E+00
DAV: 96 0.503952387644E+04 0.12308E-02 -0.32257E-03 2592 0.485E-02 0.119E+00
DAV: 97 0.503952588065E+04 0.20042E-02 -0.45830E-03 2592 0.498E-02 0.120E+00
DAV: 98 0.503953455570E+04 0.86751E-02 -0.46809E-03 2736 0.426E-02 0.120E+00
DAV: 99 0.503953856187E+04 0.40062E-02 -0.12629E-03 2952 0.267E-02 0.118E+00
DAV: 100 0.503953759649E+04 -0.96538E-03 -0.50551E-04 3096 0.168E-02 0.117E+00
DAV: 101 0.503953726063E+04 -0.33585E-03 -0.11877E-04 2844 0.991E-03 0.117E+00
DAV: 102 0.503952812842E+04 -0.91322E-02 -0.15317E-02 4068 0.520E-02 0.118E+00
DAV: 103 0.503951488259E+04 -0.13246E-01 -0.16884E-02 2844 0.798E-02 0.101E+00
DAV: 104 0.503950765375E+04 -0.72288E-02 -0.34916E-03 2808 0.477E-02 0.102E+00
DAV: 105 0.503950803509E+04 0.38134E-03 -0.22114E-03 3528 0.309E-02 0.102E+00
DAV: 106 0.503950759407E+04 -0.44101E-03 -0.12048E-03 3024 0.205E-02 0.982E-01
DAV: 107 0.503949164845E+04 -0.15946E-01 -0.19525E-02 3888 0.660E-02 0.107E+00
DAV: 108 0.503948397232E+04 -0.76761E-02 -0.20957E-02 2736 0.961E-02 0.802E-01
DAV: 109 0.503946958829E+04 -0.14384E-01 -0.48590E-03 3276 0.503E-02 0.752E-01
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DAV: 112 0.503946496220E+04 -0.48862E-03 -0.36854E-03 2664 0.310E-02 0.837E-01
DAV: 113 0.503947139081E+04 0.64286E-02 -0.47515E-03 2592 0.475E-02 0.891E-01
DAV: 114 0.503948085839E+04 0.94676E-02 -0.18608E-03 2592 0.400E-02 0.979E-01
DAV: 115 0.503948778220E+04 0.69238E-02 -0.84245E-04 2736 0.255E-02 0.101E+00
DAV: 116 0.503948949442E+04 0.17122E-02 -0.98884E-04 2664 0.259E-02 0.103E+00
DAV: 117 0.503948509072E+04 -0.44037E-02 -0.23885E-02 3888 0.633E-02 0.127E+00
DAV: 118 0.503949371464E+04 0.86239E-02 -0.26552E-02 2700 0.104E-01 0.103E+00
DAV: 119 0.503947395870E+04 -0.19756E-01 -0.67339E-03 3096 0.680E-02 0.100E+00
DAV: 120 0.503947012356E+04 -0.38351E-02 -0.27676E-03 3168 0.420E-02 0.964E-01
DAV: 121 0.503946757164E+04 -0.25519E-02 -0.10651E-03 2772 0.263E-02 0.949E-01
DAV: 122 0.503945681957E+04 -0.10752E-01 -0.25011E-02 4104 0.692E-02 0.137E+00
DAV: 123 0.503947904208E+04 0.22223E-01 -0.28079E-02 2628 0.124E-01 0.113E+00
DAV: 124 0.503947725483E+04 -0.17872E-02 -0.12156E-02 3456 0.798E-02 0.110E+00
DAV: 125 0.503948035000E+04 0.30952E-02 -0.50963E-03 3024 0.543E-02 0.106E+00
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