计算化学公社

标题: 用ms的disorder脚本建立10%Fe掺杂量的NiFe合金模型，但总是几何优化失败 [打印本页]

作者
Author: 明民之中 时间: 2024-8-21 13:31
标题: 用ms的disorder脚本建立10%Fe掺杂量的NiFe合金模型，但总是几何优化失败
各位老师，我用网上B站的一个建立合金的一个脚本，先对Ni原胞进行超胞到2×2×1然后用脚本生成含10%Fe的NiFe，对这个合金进行几何优化，发现scf跑到500仍未收敛。
具体操作如下：对Ni 3d＋U 5 ev,对Fe3d+U 2.5ev，没有设初猜磁矩；但之前设过磁矩，结果也是失败，也试过降低k点，加大截断能到500都没有成功。
在考虑是不是这个模型本身搭建就有问题？
(, 下载次数 Times of downloads: 1) (, 下载次数 Times of downloads: 4) (, 下载次数 Times of downloads: 4)
附上我的输出结果
-------------------+
Calculating finite basis set correction with  3 cut-off energies.
Calculating total energy with cut-off of  390.000 eV.

Pseudo atomic calculation performed for Fe 3d6 4s2

Converged in 31 iterations to a total energy of -853.7730 eV

Pseudo atomic calculation performed for Ni 3d8 4s2

Converged in 39 iterations to a total energy of -1368.6132 eV
------------------------------------------------------------------------ <-- SCF
SCF loop    Energy          Fermi          Energy gain    Timer <-- SCF
                           energy       per atom       (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -3.54452101E+004  0.00000000E+000                      30.56  <-- SCF
   1  -4.11721637E+004  7.59077649E+000 1.78967301E+002    75.62  <-- SCF
   2  -4.23059476E+004  7.60954041E+000 3.54307457E+001    107.07  <-- SCF
   3  -4.23423430E+004  7.56422360E+000 1.13735547E+000    139.64  <-- SCF
   4  -4.23423234E+004  7.06670772E+000  -6.11227574E-004    168.30  <-- SCF
   5  -4.23614719E+004  7.12981392E+000 5.98391184E-001    197.17  <-- SCF
   6  -4.24055401E+004  4.36343623E+000 1.37713010E+000    226.17  <-- SCF
   7  -4.24171610E+004  3.83137176E+000 3.63153407E-001    254.76  <-- SCF
   8  -4.24265450E+004  3.90778429E+000 2.93249918E-001    283.75  <-- SCF
   9  -4.24257051E+004  3.88498002E+000  -2.62457626E-002    312.57  <-- SCF
   10  -4.24269999E+004  3.77817356E+000 4.04625648E-002    341.63  <-- SCF
   11  -4.24278544E+004  3.74119920E+000 2.67025279E-002    371.48  <-- SCF
   12  -4.24283726E+004  3.72739893E+000 1.61932570E-002    401.20  <-- SCF
   13  -4.24285892E+004  3.71561302E+000 6.76866446E-003    430.24  <-- SCF
   14  -4.24287031E+004  3.71329150E+000 3.55885750E-003    459.76  <-- SCF
   15  -4.24288320E+004  3.71926770E+000 4.03027268E-003    489.34  <-- SCF
   16  -4.24289147E+004  3.72366300E+000 2.58164926E-003    519.01  <-- SCF
   17  -4.24290126E+004  3.73441090E+000 3.06141414E-003    548.54  <-- SCF
   18  -4.24290473E+004  3.73564937E+000 1.08355287E-003    577.94  <-- SCF
   19  -4.24290916E+004  3.73425743E+000 1.38478094E-003    602.05  <-- SCF
   20  -4.24291196E+004  3.73339949E+000 8.74339578E-004    625.39  <-- SCF
   21  -4.24290937E+004  3.73320100E+000  -8.07684900E-004    650.30  <-- SCF
   22  -4.24290943E+004  3.73328753E+000 1.87159777E-005    668.75  <-- SCF
   23  -4.24290426E+004  3.73548980E+000  -1.61691693E-003    696.96  <-- SCF
   24  -4.24290809E+004  3.73503208E+000 1.19777303E-003    722.76  <-- SCF
   25  -4.24290600E+004  3.73630313E+000  -6.53993018E-004    750.00  <-- SCF
   26  -4.24291812E+004  3.74359740E+000 3.78809921E-003    779.02  <-- SCF
   27  -4.24292371E+004  3.75571105E+000 1.74574693E-003    808.67  <-- SCF
   28  -4.24292528E+004  3.75761192E+000 4.90889806E-004    837.63  <-- SCF
   29  -4.24292723E+004  3.75746150E+000 6.09880394E-004    867.34  <-- SCF
   30  -4.24293209E+004  3.76246829E+000 1.51879925E-003    896.82  <-- SCF
   31  -4.24293348E+004  3.76475773E+000 4.35133094E-004    923.12  <-- SCF
   32  -4.24293890E+004  3.77081893E+000 1.69337272E-003    952.53  <-- SCF
   33  -4.24294104E+004  3.77253739E+000 6.68377892E-004    981.29  <-- SCF
   34  -4.24294728E+004  3.77325492E+000 1.95136596E-003 1009.45  <-- SCF
   35  -4.24294363E+004  3.77304230E+000  -1.14127999E-003 1038.49  <-- SCF
   36  -4.24294179E+004  3.77554525E+000  -5.75646409E-004 1068.11  <-- SCF
   37  -4.24294598E+004  3.77607647E+000 1.31046092E-003 1097.90  <-- SCF
   38  -4.24294473E+004  3.77303024E+000  -3.92876608E-004 1127.17  <-- SCF
   39  -4.24294547E+004  3.77091887E+000 2.33215534E-004 1155.32  <-- SCF
   40  -4.24293867E+004  3.76956244E+000  -2.12710442E-003 1183.25  <-- SCF
   41  -4.24293466E+004  3.76847680E+000  -1.25160869E-003 1212.11  <-- SCF
   42  -4.24293037E+004  3.76842736E+000  -1.34119032E-003 1241.01  <-- SCF
   43  -4.24293344E+004  3.77017190E+000 9.58202412E-004 1270.56  <-- SCF
   44  -4.24293581E+004  3.77088866E+000 7.41591519E-004 1298.75  <-- SCF
   45  -4.24293958E+004  3.77165968E+000 1.17735516E-003 1326.15  <-- SCF
   46  -4.24294002E+004  3.77177539E+000 1.38483141E-004 1347.85  <-- SCF
   47  -4.24294297E+004  3.77161617E+000 9.21786678E-004 1370.81  <-- SCF
   48  -4.24294632E+004  3.77162728E+000 1.04751771E-003 1391.93  <-- SCF
   49  -4.24294927E+004  3.77084959E+000 9.20053532E-004 1411.29  <-- SCF
   50  -4.24294952E+004  3.77143146E+000 7.85159620E-005 1429.35  <-- SCF
   51  -4.24295011E+004  3.77133944E+000 1.84807718E-004 1447.23  <-- SCF
   52  -4.24294887E+004  3.77128217E+000  -3.86722149E-004 1465.13  <-- SCF
   53  -4.24294945E+004  3.77138888E+000 1.79721576E-004 1483.27  <-- SCF
   54  -4.24294935E+004  3.77285416E+000  -3.03404629E-005 1506.00  <-- SCF
   55  -4.24294224E+004  3.77240084E+000  -2.22074692E-003 1533.79  <-- SCF
   56  -4.24294209E+004  3.77173161E+000  -4.79129755E-005 1556.88  <-- SCF
   57  -4.24294441E+004  3.77257256E+000 7.24032170E-004 1579.65  <-- SCF
   58  -4.24294420E+004  3.77322605E+000  -6.47775283E-005 1604.30  <-- SCF
   59  -4.24294376E+004  3.77534324E+000  -1.37700008E-004 1628.40  <-- SCF
   60  -4.24294575E+004  3.77527770E+000 6.21692701E-004 1654.15  <-- SCF
   61  -4.24294410E+004  3.77491038E+000  -5.15880980E-004 1675.47  <-- SCF
   62  -4.24294364E+004  3.77431558E+000  -1.43817257E-004 1693.85  <-- SCF
   63  -4.24293953E+004  3.77434050E+000  -1.28334152E-003 1718.55  <-- SCF
   64  -4.24293790E+004  3.77440222E+000  -5.09662334E-004 1739.23  <-- SCF
   65  -4.24293745E+004  3.77452067E+000  -1.39198764E-004 1757.35  <-- SCF
   66  -4.24293636E+004  3.77439488E+000  -3.41801206E-004 1778.37  <-- SCF
   67  -4.24293526E+004  3.77445557E+000  -3.44092771E-004 1796.26  <-- SCF
   68  -4.24293567E+004  3.77483089E+000 1.27657720E-004 1814.12  <-- SCF
   69  -4.24293467E+004  3.77581331E+000  -3.10176093E-004 1835.07  <-- SCF
   70  -4.24293510E+004  3.77607424E+000 1.34530435E-004 1854.86  <-- SCF
   71  -4.24294193E+004  3.77626608E+000 2.13304857E-003 1883.06  <-- SCF
   72  -4.24294348E+004  3.77644430E+000 4.84537353E-004 1907.37  <-- SCF
   73  -4.24294506E+004  3.77612955E+000 4.94284114E-004 1929.16  <-- SCF
   74  -4.24294413E+004  3.77579647E+000  -2.91091125E-004 1951.49  <-- SCF
   75  -4.24294390E+004  3.77583533E+000  -7.27335205E-005 1972.38  <-- SCF
   76  -4.24294353E+004  3.77625344E+000  -1.16256106E-004 1995.50  <-- SCF
   77  -4.24294239E+004  3.77643150E+000  -3.54645528E-004 2016.46  <-- SCF
   78  -4.24294227E+004  3.77578750E+000  -3.88571140E-005 2035.51  <-- SCF
   79  -4.24293954E+004  3.77541575E+000  -8.52428788E-004 2058.91  <-- SCF
   80  -4.24293645E+004  3.77603633E+000  -9.65527683E-004 2086.90  <-- SCF
   81  -4.24294528E+004  3.77639058E+000 2.76059533E-003 2114.28  <-- SCF
   82  -4.24294798E+004  3.77631415E+000 8.42881107E-004 2142.38  <-- SCF
   83  -4.24294952E+004  3.77656568E+000 4.80916632E-004 2166.65  <-- SCF
   84  -4.24294650E+004  3.77684369E+000  -9.43963988E-004 2188.24  <-- SCF
   85  -4.24294689E+004  3.77703258E+000 1.21757921E-004 2209.61  <-- SCF
   86  -4.24294711E+004  3.77709723E+000 7.04886242E-005 2227.80  <-- SCF
   87  -4.24294703E+004  3.77732803E+000  -2.76624530E-005 2248.33  <-- SCF
   88  -4.24294681E+004  3.77766650E+000  -6.80871199E-005 2266.52  <-- SCF
   89  -4.24294612E+004  3.77727926E+000  -2.14436397E-004 2284.69  <-- SCF
   90  -4.24294437E+004  3.77717568E+000  -5.45932835E-004 2307.73  <-- SCF
   91  -4.24294407E+004  3.77715992E+000  -9.42152765E-005 2325.58  <-- SCF
   92  -4.24294439E+004  3.77721404E+000 1.00316963E-004 2346.11  <-- SCF
   93  -4.24294486E+004  3.77729463E+000 1.45692831E-004 2364.03  <-- SCF
   94  -4.24294566E+004  3.77657505E+000 2.50087054E-004 2383.97  <-- SCF
   95  -4.24294629E+004  3.77693712E+000 1.97696634E-004 2403.09  <-- SCF
   96  -4.24294605E+004  3.77679124E+000  -7.69492960E-005 2420.95  <-- SCF
   97  -4.24294756E+004  3.77848074E+000 4.73054618E-004 2443.54  <-- SCF
   98  -4.24294598E+004  3.77905979E+000  -4.93933706E-004 2466.38  <-- SCF
   99  -4.24294581E+004  3.77921849E+000  -5.27776932E-005 2484.87  <-- SCF
100  -4.24294427E+004  3.77924249E+000  -4.82587687E-004 2507.16  <-- SCF
101  -4.24294412E+004  3.78024485E+000  -4.57704112E-005 2529.38  <-- SCF
102  -4.24294512E+004  3.78067822E+000 3.12870674E-004 2548.11  <-- SCF
103  -4.24294794E+004  3.78251525E+000 8.81707448E-004 2573.44  <-- SCF
104  -4.24294423E+004  3.78138916E+000  -1.15980377E-003 2598.25  <-- SCF
105  -4.24294571E+004  3.78227304E+000 4.63183952E-004 2618.40  <-- SCF
106  -4.24294624E+004  3.78188443E+000 1.65544757E-004 2639.70  <-- SCF
107  -4.24294630E+004  3.78298213E+000 1.85770094E-005 2661.00  <-- SCF
108  -4.24294666E+004  3.78363016E+000 1.10593272E-004 2680.34  <-- SCF
109  -4.24294423E+004  3.78366286E+000  -7.59514260E-004 2702.36  <-- SCF
110  -4.24294577E+004  3.78473020E+000 4.81358936E-004 2724.64  <-- SCF
111  -4.24294194E+004  3.78190967E+000  -1.19620209E-003 2753.13  <-- SCF
112  -4.24294328E+004  3.78181518E+000 4.17968837E-004 2778.55  <-- SCF
113  -4.24294520E+004  3.78827633E+000 6.00697363E-004 2807.31  <-- SCF
114  -4.24294549E+004  3.78631509E+000 9.14902678E-005 2835.30  <-- SCF
115  -4.24294543E+004  3.78822549E+000  -2.03697833E-005 2859.41  <-- SCF
116  -4.24294585E+004  3.78942933E+000 1.32614800E-004 2879.09  <-- SCF
117  -4.24294502E+004  3.78990958E+000  -2.60747148E-004 2897.54  <-- SCF
118  -4.24294530E+004  3.79076260E+000 8.80002258E-005 2917.73  <-- SCF
119  -4.24294498E+004  3.79102211E+000  -1.00112850E-004 2936.18  <-- SCF
120  -4.24294479E+004  3.79109500E+000  -5.97497464E-005 2954.96  <-- SCF
121  -4.24294135E+004  3.79178362E+000  -1.07296638E-003 2982.58  <-- SCF
122  -4.24294029E+004  3.79194125E+000  -3.32813758E-004 3010.58  <-- SCF
123  -4.24294153E+004  3.79201500E+000 3.87365479E-004 3038.39  <-- SCF
124  -4.24294529E+004  3.79207665E+000 1.17665385E-003 3066.62  <-- SCF
125  -4.24294572E+004  3.79211303E+000 1.32510748E-004 3091.29  <-- SCF
126  -4.24294628E+004  3.79198574E+000 1.74498760E-004 3113.80  <-- SCF
127  -4.24294658E+004  3.79220504E+000 9.58873503E-005 3141.20  <-- SCF
128  -4.24294717E+004  3.79206672E+000 1.85127906E-004 3160.09  <-- SCF
129  -4.24294763E+004  3.79212446E+000 1.42177090E-004 3177.96  <-- SCF
130  -4.24294527E+004  3.79225772E+000  -7.37195584E-004 3204.83  <-- SCF
131  -4.24294355E+004  3.79238790E+000  -5.37045411E-004 3223.19  <-- SCF
132  -4.24293673E+004  3.79260565E+000  -2.13296225E-003 3251.48  <-- SCF
133  -4.24293642E+004  3.79240046E+000  -9.57038111E-005 3275.60  <-- SCF
134  -4.24293769E+004  3.79233450E+000 3.97696441E-004 3303.78  <-- SCF
135  -4.24293704E+004  3.79268955E+000  -2.05393879E-004 3329.03  <-- SCF
136  -4.24294232E+004  3.79230962E+000 1.65280590E-003 3357.30  <-- SCF
137  -4.24295376E+004  3.79268202E+000 3.57322362E-003 3385.68  <-- SCF
138  -4.24294349E+004  3.79201811E+000  -3.20891562E-003 3414.24  <-- SCF
139  -4.24296540E+004  3.79248670E+000 6.84533538E-003 3442.32  <-- SCF
140  -4.24296394E+004  3.79266537E+000  -4.56284813E-004 3471.07  <-- SCF
141  -4.24295479E+004  3.79316151E+000  -2.85790274E-003 3498.91  <-- SCF
142  -4.24294910E+004  3.79381188E+000  -1.77896724E-003 3527.77  <-- SCF
143  -4.24294914E+004  3.79372701E+000 1.24975521E-005 3547.57  <-- SCF
144  -4.24294930E+004  3.79357004E+000 5.08265962E-005 3565.68  <-- SCF
145  -4.24294976E+004  3.79365710E+000 1.43122846E-004 3585.65  <-- SCF
146  -4.24295123E+004  3.79400207E+000 4.60765756E-004 3604.38  <-- SCF
147  -4.24295091E+004  3.79419522E+000  -9.99895999E-005 3622.26  <-- SCF
148  -4.24294952E+004  3.79398535E+000  -4.36339356E-004 3640.12  <-- SCF
149  -4.24295114E+004  3.79443335E+000 5.07951442E-004 3657.97  <-- SCF
150  -4.24294976E+004  3.79411051E+000  -4.31252684E-004 3678.89  <-- SCF
151  -4.24294776E+004  3.79425802E+000  -6.24289927E-004 3697.06  <-- SCF
152  -4.24294537E+004  3.79437049E+000  -7.48602524E-004 3715.90  <-- SCF
153  -4.24294287E+004  3.79534031E+000  -7.81185728E-004 3738.46  <-- SCF
154  -4.24294263E+004  3.79512009E+000  -7.34404897E-005 3756.58  <-- SCF
155  -4.24294103E+004  3.79647018E+000  -5.00151761E-004 3785.20  <-- SCF
156  -4.24294254E+004  3.79581567E+000 4.71198720E-004 3807.16  <-- SCF
157  -4.24294192E+004  3.79635920E+000  -1.94163987E-004 3827.83  <-- SCF
158  -4.24294189E+004  3.79543056E+000  -1.02615794E-005 3851.26  <-- SCF
159  -4.24294468E+004  3.79608950E+000 8.73300746E-004 3872.29  <-- SCF
160  -4.24294678E+004  3.79627284E+000 6.55883464E-004 3895.31  <-- SCF
161  -4.24295254E+004  3.79729287E+000 1.79860834E-003 3924.51  <-- SCF
162  -4.24294962E+004  3.79636881E+000  -9.10088979E-004 3951.99  <-- SCF
163  -4.24295144E+004  3.79681790E+000 5.66083881E-004 3975.65  <-- SCF
164  -4.24295454E+004  3.79736426E+000 9.70830227E-004 3997.48  <-- SCF
165  -4.24295594E+004  3.79722516E+000 4.38191081E-004 4022.10  <-- SCF
166  -4.24295248E+004  3.79720307E+000  -1.08295780E-003 4045.38  <-- SCF
167  -4.24295530E+004  3.79734694E+000 8.82790550E-004 4068.45  <-- SCF
168  -4.24295429E+004  3.79713978E+000  -3.18036777E-004 4089.34  <-- SCF
169  -4.24295387E+004  3.79717738E+000  -1.30208711E-004 4107.85  <-- SCF
170  -4.24295486E+004  3.79762826E+000 3.08690952E-004 4128.27  <-- SCF
171  -4.24295483E+004  3.79727122E+000  -8.67614526E-006 4146.64  <-- SCF
172  -4.24294221E+004  3.79579836E+000  -3.94307019E-003 4175.52  <-- SCF
173  -4.24294088E+004  3.79678201E+000  -4.17415141E-004 4203.50  <-- SCF
174  -4.24293695E+004  3.79667620E+000  -1.22804795E-003 4227.73  <-- SCF
175  -4.24293851E+004  3.79786272E+000 4.87594120E-004 4252.25  <-- SCF
176  -4.24293875E+004  3.79912795E+000 7.74340360E-005 4275.26  <-- SCF
177  -4.24293784E+004  3.80055813E+000  -2.86165363E-004 4299.31  <-- SCF
178  -4.24293661E+004  3.80136951E+000  -3.84208355E-004 4319.65  <-- SCF
179  -4.24293801E+004  3.80231861E+000 4.38991300E-004 4338.12  <-- SCF
180  -4.24293800E+004  3.80271132E+000  -3.63834576E-006 4360.75  <-- SCF
181  -4.24294500E+004  3.80385698E+000 2.18705466E-003 4389.19  <-- SCF
182  -4.24294693E+004  3.80369608E+000 6.02711744E-004 4417.78  <-- SCF
183  -4.24295185E+004  3.80372513E+000 1.53857067E-003 4443.48  <-- SCF
184  -4.24295246E+004  3.80368443E+000 1.89882859E-004 4465.56  <-- SCF
185  -4.24295576E+004  3.80362621E+000 1.02973886E-003 4489.55  <-- SCF
186  -4.24295540E+004  3.80364019E+000  -1.09556901E-004 4507.92  <-- SCF
187  -4.24295559E+004  3.80366791E+000 5.87715650E-005 4526.32  <-- SCF
188  -4.24295821E+004  3.80343770E+000 8.18209833E-004 4548.87  <-- SCF
189  -4.24296007E+004  3.80327217E+000 5.81575354E-004 4568.39  <-- SCF
190  -4.24296362E+004  3.80331068E+000 1.10767346E-003 4592.83  <-- SCF
191  -4.24296155E+004  3.80348981E+000  -6.47082968E-004 4614.66  <-- SCF
192  -4.24296477E+004  3.80332594E+000 1.00802637E-003 4639.43  <-- SCF
193  -4.24295703E+004  3.80376527E+000  -2.41988774E-003 4667.56  <-- SCF
194  -4.24295653E+004  3.80378310E+000  -1.56524133E-004 4690.42  <-- SCF
195  -4.24295403E+004  3.80381585E+000  -7.79283575E-004 4718.89  <-- SCF
196  -4.24295774E+004  3.80369151E+000 1.15883045E-003 4745.86  <-- SCF
197  -4.24295690E+004  3.80381239E+000  -2.63381764E-004 4774.08  <-- SCF
198  -4.24295778E+004  3.80400449E+000 2.74295651E-004 4802.22  <-- SCF
199  -4.24295322E+004  3.80413936E+000  -1.42430078E-003 4830.88  <-- SCF
200  -4.24295437E+004  3.80405461E+000 3.58665531E-004 4855.35  <-- SCF
201  -4.24295187E+004  3.80479902E+000  -7.80329775E-004 4883.83  <-- SCF
202  -4.24295271E+004  3.80580429E+000 2.61897818E-004 4907.28  <-- SCF
203  -4.24295576E+004  3.80603763E+000 9.55276822E-004 4930.09  <-- SCF
204  -4.24295790E+004  3.80580763E+000 6.67052198E-004 4955.96  <-- SCF
205  -4.24295648E+004  3.80545747E+000  -4.42876836E-004 4974.29  <-- SCF
206  -4.24295680E+004  3.80534258E+000 9.86862375E-005 4992.40  <-- SCF
207  -4.24294532E+004  3.80512976E+000  -3.58660133E-003 5020.55  <-- SCF
208  -4.24295173E+004  3.80432722E+000 2.00291486E-003 5048.45  <-- SCF
209  -4.24295067E+004  3.80465305E+000  -3.29795156E-004 5076.70  <-- SCF
210  -4.24294871E+004  3.80432509E+000  -6.14013575E-004 5098.86  <-- SCF
211  -4.24294818E+004  3.80411177E+000  -1.64370729E-004 5122.19  <-- SCF
212  -4.24294681E+004  3.80431446E+000  -4.29950432E-004 5148.23  <-- SCF
213  -4.24294571E+004  3.80416571E+000  -3.44456771E-004 5169.65  <-- SCF
214  -4.24294667E+004  3.80464358E+000 3.02368120E-004 5192.73  <-- SCF
215  -4.24294535E+004  3.80433718E+000  -4.12941885E-004 5211.07  <-- SCF
216  -4.24294793E+004  3.80416001E+000 8.05948805E-004 5232.65  <-- SCF
217  -4.24294710E+004  3.80384355E+000  -2.59372852E-004 5254.14  <-- SCF
218  -4.24294776E+004  3.80440292E+000 2.06713748E-004 5271.99  <-- SCF
219  -4.24294610E+004  3.80402044E+000  -5.19323043E-004 5298.35  <-- SCF
220  -4.24294478E+004  3.80448088E+000  -4.13597029E-004 5323.68  <-- SCF
221  -4.24294601E+004  3.80494746E+000 3.83762718E-004 5342.99  <-- SCF
222  -4.24294671E+004  3.80558076E+000 2.21679203E-004 5361.20  <-- SCF
223  -4.24294790E+004  3.80588662E+000 3.71948628E-004 5379.65  <-- SCF
224  -4.24294956E+004  3.80791239E+000 5.16435012E-004 5404.88  <-- SCF
225  -4.24294659E+004  3.80742592E+000  -9.27083059E-004 5433.91  <-- SCF
226  -4.24294367E+004  3.80816991E+000  -9.13596914E-004 5459.55  <-- SCF
227  -4.24294259E+004  3.80858844E+000  -3.37865603E-004 5482.90  <-- SCF
228  -4.24294078E+004  3.80809998E+000  -5.65050511E-004 5509.91  <-- SCF
229  -4.24294035E+004  3.80816394E+000  -1.33629842E-004 5534.16  <-- SCF
230  -4.24294128E+004  3.80858596E+000 2.89563855E-004 5552.44  <-- SCF
231  -4.24294176E+004  3.80924452E+000 1.52355755E-004 5576.88  <-- SCF
232  -4.24294276E+004  3.80966733E+000 3.10880295E-004 5601.64  <-- SCF
233  -4.24294374E+004  3.80978059E+000 3.05284375E-004 5619.73  <-- SCF
234  -4.24294483E+004  3.80966924E+000 3.40492184E-004 5638.37  <-- SCF
235  -4.24294905E+004  3.80941876E+000 1.32050247E-003 5664.85  <-- SCF
236  -4.24295210E+004  3.80933392E+000 9.52103119E-004 5687.41  <-- SCF
237  -4.24295885E+004  3.80884921E+000 2.11135165E-003 5716.11  <-- SCF
238  -4.24296651E+004  3.80812216E+000 2.39193127E-003 5745.12  <-- SCF
239  -4.24296105E+004  3.80896881E+000  -1.70458611E-003 5771.75  <-- SCF
240  -4.24295472E+004  3.80946247E+000  -1.97951559E-003 5800.69  <-- SCF
241  -4.24295829E+004  3.80890192E+000 1.11734962E-003 5826.95  <-- SCF
242  -4.24295829E+004  3.80897016E+000  -1.90669161E-006 5846.98  <-- SCF
243  -4.24296362E+004  3.80800922E+000 1.66670548E-003 5875.87  <-- SCF
244  -4.24295950E+004  3.80859568E+000  -1.28946841E-003 5904.29  <-- SCF
245  -4.24296454E+004  3.80848193E+000 1.57687793E-003 5932.43  <-- SCF
246  -4.24296599E+004  3.80803166E+000 4.52362751E-004 5954.65  <-- SCF
247  -4.24297674E+004  3.80686478E+000 3.35836905E-003 5983.58  <-- SCF
248  -4.24298037E+004  3.80659759E+000 1.13517605E-003 6008.77  <-- SCF
249  -4.24298272E+004  3.80631242E+000 7.33541451E-004 6031.80  <-- SCF
250  -4.24298225E+004  3.80637197E+000  -1.46410493E-004 6051.61  <-- SCF
251  -4.24297759E+004  3.80663530E+000  -1.45483473E-003 6078.64  <-- SCF
252  -4.24295244E+004  3.80928265E+000  -7.86151095E-003 6107.37  <-- SCF
253  -4.24295835E+004  3.80877811E+000 1.84884242E-003 6135.49  <-- SCF
254  -4.24294454E+004  3.81100166E+000  -4.31537688E-003 6164.37  <-- SCF
255  -4.24294926E+004  3.81056289E+000 1.47468943E-003 6190.56  <-- SCF
256  -4.24295216E+004  3.81042221E+000 9.05735843E-004 6213.66  <-- SCF
257  -4.24295348E+004  3.81050980E+000 4.11258086E-004 6232.11  <-- SCF
258  -4.24295499E+004  3.81053886E+000 4.71980043E-004 6252.26  <-- SCF
259  -4.24295463E+004  3.80995463E+000  -1.11155016E-004 6270.46  <-- SCF
260  -4.24295417E+004  3.80959372E+000  -1.43004706E-004 6288.52  <-- SCF
261  -4.24295371E+004  3.80942064E+000  -1.44224615E-004 6306.58  <-- SCF
262  -4.24295484E+004  3.80976637E+000 3.51429031E-004 6324.48  <-- SCF
263  -4.24295349E+004  3.80941532E+000  -4.21849786E-004 6342.30  <-- SCF
264  -4.24295317E+004  3.80932188E+000  -9.82497027E-005 6362.34  <-- SCF
265  -4.24295396E+004  3.80939012E+000 2.47004516E-004 6380.42  <-- SCF
266  -4.24295410E+004  3.80902989E+000 4.31122259E-005 6398.23  <-- SCF
267  -4.24295290E+004  3.80820195E+000  -3.75599378E-004 6416.31  <-- SCF
268  -4.24295309E+004  3.80879982E+000 5.86314867E-005 6434.69  <-- SCF
269  -4.24295241E+004  3.80813939E+000  -2.11003241E-004 6452.89  <-- SCF
270  -4.24295224E+004  3.80798005E+000  -5.17247417E-005 6470.70  <-- SCF
271  -4.24295270E+004  3.80815748E+000 1.41633109E-004 6488.53  <-- SCF
272  -4.24295173E+004  3.80744864E+000  -3.04016694E-004 6506.58  <-- SCF
273  -4.24295295E+004  3.80867956E+000 3.82426328E-004 6530.55  <-- SCF
274  -4.24295176E+004  3.80733251E+000  -3.72389895E-004 6554.86  <-- SCF
275  -4.24295083E+004  3.80676517E+000  -2.89980111E-004 6574.89  <-- SCF
276  -4.24295239E+004  3.80771400E+000 4.87308905E-004 6593.54  <-- SCF
277  -4.24295301E+004  3.81065756E+000 1.94877155E-004 6620.99  <-- SCF
278  -4.24295358E+004  3.81065365E+000 1.77005527E-004 6641.89  <-- SCF
279  -4.24295490E+004  3.81124231E+000 4.11685011E-004 6659.78  <-- SCF
280  -4.24295451E+004  3.81135745E+000  -1.21475442E-004 6677.62  <-- SCF
281  -4.24295386E+004  3.81232872E+000  -2.03495991E-004 6698.14  <-- SCF
282  -4.24295352E+004  3.81192181E+000  -1.06025254E-004 6716.44  <-- SCF
283  -4.24295318E+004  3.81273923E+000  -1.05093674E-004 6735.59  <-- SCF
284  -4.24295153E+004  3.81300505E+000  -5.16952465E-004 6755.27  <-- SCF
285  -4.24295406E+004  3.81363200E+000 7.92575510E-004 6783.71  <-- SCF
286  -4.24295600E+004  3.81448267E+000 6.06508701E-004 6805.74  <-- SCF
287  -4.24295313E+004  3.81509718E+000  -8.97443777E-004 6829.92  <-- SCF
288  -4.24295307E+004  3.81511844E+000  -1.94456292E-005 6848.21  <-- SCF
289  -4.24294915E+004  3.81539606E+000  -1.22339249E-003 6875.51  <-- SCF
290  -4.24294932E+004  3.81515208E+000 5.21092682E-005 6893.62  <-- SCF
291  -4.24294682E+004  3.81558297E+000  -7.82650606E-004 6918.02  <-- SCF
292  -4.24294803E+004  3.81547955E+000 3.78647606E-004 6936.87  <-- SCF
293  -4.24294862E+004  3.81521179E+000 1.85977531E-004 6958.00  <-- SCF
294  -4.24294838E+004  3.81513658E+000  -7.49164975E-005 6976.11  <-- SCF
295  -4.24294803E+004  3.81524468E+000  -1.11318885E-004 6994.18  <-- SCF
296  -4.24294760E+004  3.81530900E+000  -1.33447688E-004 7012.25  <-- SCF
297  -4.24294826E+004  3.81524977E+000 2.05013098E-004 7030.33  <-- SCF
298  -4.24294816E+004  3.81536485E+000  -3.10278831E-005 7048.67  <-- SCF
299  -4.24294959E+004  3.81530292E+000 4.46176862E-004 7066.74  <-- SCF
300  -4.24295124E+004  3.81514413E+000 5.17634747E-004 7086.31  <-- SCF
301  -4.24295121E+004  3.81509053E+000  -8.45128962E-006 7104.38  <-- SCF
302  -4.24294976E+004  3.81519487E+000  -4.53479828E-004 7123.73  <-- SCF
303  -4.24294977E+004  3.81518863E+000 2.54851707E-006 7142.78  <-- SCF
304  -4.24295036E+004  3.81526296E+000 1.83926684E-004 7164.20  <-- SCF
305  -4.24295195E+004  3.81525140E+000 4.97919165E-004 7191.47  <-- SCF
306  -4.24294920E+004  3.81535914E+000  -8.59510914E-004 7219.94  <-- SCF
307  -4.24295506E+004  3.81515791E+000 1.82932508E-003 7248.64  <-- SCF
308  -4.24295527E+004  3.81552538E+000 6.69938101E-005 7277.22  <-- SCF
309  -4.24295664E+004  3.81508046E+000 4.27038449E-004 7305.64  <-- SCF
310  -4.24295333E+004  3.81533731E+000  -1.03247575E-003 7332.15  <-- SCF
311  -4.24295391E+004  3.81540079E+000 1.81101065E-004 7353.89  <-- SCF
312  -4.24295401E+004  3.81544581E+000 3.04496172E-005 7371.74  <-- SCF
313  -4.24295377E+004  3.81552196E+000  -7.65404725E-005 7390.05  <-- SCF
314  -4.24295395E+004  3.81548772E+000 5.77705338E-005 7407.87  <-- SCF
315  -4.24295397E+004  3.81550049E+000 7.22209589E-006 7425.69  <-- SCF
316  -4.24295378E+004  3.81548190E+000  -6.08311982E-005 7443.51  <-- SCF
317  -4.24295365E+004  3.81554062E+000  -4.16921836E-005 7461.31  <-- SCF
318  -4.24295376E+004  3.81567446E+000 3.57891729E-005 7479.13  <-- SCF
319  -4.24295342E+004  3.81523221E+000  -1.04814953E-004 7496.94  <-- SCF
320  -4.24295435E+004  3.81532343E+000 2.88558119E-004 7514.73  <-- SCF
321  -4.24295434E+004  3.81533290E+000  -1.39440792E-006 7532.55  <-- SCF
322  -4.24295395E+004  3.81537178E+000  -1.22477550E-004 7550.35  <-- SCF
323  -4.24295412E+004  3.81594695E+000 5.34627213E-005 7570.60  <-- SCF
324  -4.24295398E+004  3.81583844E+000  -4.51193638E-005 7588.83  <-- SCF
325  -4.24295409E+004  3.81580587E+000 3.49454854E-005 7606.78  <-- SCF
326  -4.24295407E+004  3.81597752E+000  -6.07379397E-006 7627.40  <-- SCF
327  -4.24295298E+004  3.81601688E+000  -3.40937296E-004 7648.08  <-- SCF
328  -4.24295459E+004  3.81628658E+000 5.03003219E-004 7667.46  <-- SCF
329  -4.24295387E+004  3.81591408E+000  -2.23807861E-004 7687.29  <-- SCF
330  -4.24295400E+004  3.81610542E+000 3.84345048E-005 7705.20  <-- SCF
331  -4.24295367E+004  3.81593362E+000  -1.01224859E-004 7723.04  <-- SCF
332  -4.24295398E+004  3.81607672E+000 9.66177754E-005 7740.86  <-- SCF
333  -4.24295375E+004  3.81606331E+000  -7.17701647E-005 7758.68  <-- SCF
334  -4.24295377E+004  3.81617944E+000 6.05614009E-006 7776.46  <-- SCF
335  -4.24295375E+004  3.81596765E+000  -5.19229174E-006 7794.27  <-- SCF
336  -4.24295428E+004  3.81612160E+000 1.65376206E-004 7812.08  <-- SCF
337  -4.24295364E+004  3.81587006E+000  -2.02533867E-004 7829.91  <-- SCF
338  -4.24295367E+004  3.81612897E+000 1.17417890E-005 7847.72  <-- SCF
339  -4.24295406E+004  3.81577025E+000 1.19851244E-004 7865.53  <-- SCF
340  -4.24295359E+004  3.81592687E+000  -1.46863452E-004 7883.34  <-- SCF
341  -4.24295422E+004  3.81574961E+000 1.97397317E-004 7901.15  <-- SCF
342  -4.24295335E+004  3.81576165E+000  -2.71094153E-004 7921.55  <-- SCF
343  -4.24295551E+004  3.81752848E+000 6.75071550E-004 7946.49  <-- SCF
344  -4.24295550E+004  3.81756996E+000  -4.70321451E-006 7969.25  <-- SCF
345  -4.24295631E+004  3.81786157E+000 2.55203452E-004 7988.42  <-- SCF
346  -4.24295812E+004  3.81806292E+000 5.64845023E-004 8006.74  <-- SCF
347  -4.24295658E+004  3.81882884E+000  -4.81333210E-004 8030.65  <-- SCF
348  -4.24295787E+004  3.81879255E+000 4.04097312E-004 8051.90  <-- SCF
349  -4.24295951E+004  3.81885172E+000 5.10244507E-004 8070.86  <-- SCF
350  -4.24295969E+004  3.81884930E+000 5.58911411E-005 8089.60  <-- SCF
351  -4.24295798E+004  3.81907378E+000  -5.33300493E-004 8112.03  <-- SCF
352  -4.24295819E+004  3.81917073E+000 6.63504597E-005 8132.22  <-- SCF
353  -4.24295896E+004  3.81901994E+000 2.40141092E-004 8150.51  <-- SCF
354  -4.24295870E+004  3.81903616E+000  -8.22940657E-005 8168.83  <-- SCF
355  -4.24295859E+004  3.81940565E+000  -3.33869636E-005 8192.39  <-- SCF
356  -4.24295821E+004  3.81937772E+000  -1.18561801E-004 8217.45  <-- SCF
357  -4.24295913E+004  3.81901615E+000 2.87792273E-004 8242.55  <-- SCF
358  -4.24295904E+004  3.81897163E+000  -2.92052070E-005 8261.10  <-- SCF
359  -4.24295985E+004  3.81870811E+000 2.54976752E-004 8283.15  <-- SCF
360  -4.24296022E+004  3.81874774E+000 1.14649573E-004 8300.99  <-- SCF
361  -4.24296110E+004  3.81879804E+000 2.74980727E-004 8321.35  <-- SCF
362  -4.24296183E+004  3.81860176E+000 2.28288590E-004 8340.77  <-- SCF
363  -4.24295831E+004  3.81852492E+000  -1.10078007E-003 8366.07  <-- SCF
364  -4.24296169E+004  3.81780071E+000 1.05729582E-003 8394.58  <-- SCF
365  -4.24296011E+004  3.81798055E+000  -4.95531566E-004 8419.66  <-- SCF
366  -4.24296162E+004  3.81766904E+000 4.74704129E-004 8447.02  <-- SCF
367  -4.24295968E+004  3.81800035E+000  -6.07137755E-004 8469.89  <-- SCF
368  -4.24295996E+004  3.81826082E+000 8.76303781E-005 8494.31  <-- SCF
369  -4.24296132E+004  3.81830748E+000 4.24313402E-004 8516.23  <-- SCF
370  -4.24296161E+004  3.81870340E+000 9.11560618E-005 8543.90  <-- SCF
371  -4.24296277E+004  3.81868604E+000 3.62304137E-004 8565.11  <-- SCF
372  -4.24296343E+004  3.81881550E+000 2.05563618E-004 8587.99  <-- SCF
373  -4.24296303E+004  3.81891358E+000  -1.23319283E-004 8605.89  <-- SCF
374  -4.24296425E+004  3.81893974E+000 3.79679145E-004 8629.18  <-- SCF
375  -4.24296342E+004  3.81887455E+000  -2.59281524E-004 8650.26  <-- SCF
376  -4.24296331E+004  3.81902067E+000  -3.50049402E-005 8668.12  <-- SCF
377  -4.24296310E+004  3.81870387E+000  -6.59875420E-005 8685.94  <-- SCF
378  -4.24296312E+004  3.81871971E+000 8.63770641E-006 8703.77  <-- SCF
379  -4.24296322E+004  3.81891417E+000 2.93220947E-005 8721.59  <-- SCF
380  -4.24296289E+004  3.81913945E+000  -1.03050523E-004 8741.03  <-- SCF
381  -4.24296298E+004  3.81899771E+000 2.85656261E-005 8759.07  <-- SCF
382  -4.24296321E+004  3.81887467E+000 7.18365743E-005 8776.89  <-- SCF
383  -4.24296343E+004  3.81907311E+000 6.90937031E-005 8794.75  <-- SCF
384  -4.24296187E+004  3.81853108E+000  -4.87133637E-004 8812.57  <-- SCF
385  -4.24296206E+004  3.81895674E+000 5.81403219E-005 8834.32  <-- SCF
386  -4.24296404E+004  3.81893137E+000 6.19513295E-004 8852.40  <-- SCF
387  -4.24296393E+004  3.81932435E+000  -3.44103695E-005 8874.49  <-- SCF
388  -4.24296270E+004  3.81934740E+000  -3.82951173E-004 8893.63  <-- SCF
389  -4.24296306E+004  3.81914821E+000 1.09848436E-004 8914.80  <-- SCF
390  -4.24296238E+004  3.81925175E+000  -2.12175285E-004 8935.35  <-- SCF
391  -4.24296294E+004  3.81956552E+000 1.76064987E-004 8953.82  <-- SCF
392  -4.24296225E+004  3.81944299E+000  -2.15429748E-004 8973.82  <-- SCF
393  -4.24296198E+004  3.81911821E+000  -8.33732206E-005 9001.36  <-- SCF
394  -4.24296297E+004  3.81932228E+000 3.07656556E-004 9023.67  <-- SCF
395  -4.24296262E+004  3.81942008E+000  -1.09515166E-004 9044.23  <-- SCF
396  -4.24296418E+004  3.81969208E+000 4.88889362E-004 9063.33  <-- SCF
397  -4.24296370E+004  3.81987604E+000  -1.50625800E-004 9084.42  <-- SCF
398  -4.24296303E+004  3.82014802E+000  -2.09211829E-004 9106.28  <-- SCF
399  -4.24296322E+004  3.82071323E+000 5.89597019E-005 9128.07  <-- SCF
400  -4.24296277E+004  3.81991846E+000  -1.40267887E-004 9153.30  <-- SCF
401  -4.24296264E+004  3.82005334E+000  -3.96865863E-005 9174.06  <-- SCF
402  -4.24296340E+004  3.82038298E+000 2.37360380E-004 9192.67  <-- SCF
403  -4.24296388E+004  3.82027309E+000 1.47842860E-004 9211.03  <-- SCF
404  -4.24296431E+004  3.81979710E+000 1.35194155E-004 9229.11  <-- SCF
405  -4.24296453E+004  3.81969457E+000 6.96496965E-005 9249.02  <-- SCF
406  -4.24296489E+004  3.81953723E+000 1.12101125E-004 9267.41  <-- SCF
407  -4.24296537E+004  3.81944844E+000 1.48472015E-004 9285.62  <-- SCF
408  -4.24296394E+004  3.81939641E+000  -4.45642116E-004 9305.54  <-- SCF
409  -4.24296404E+004  3.81931441E+000 3.04435476E-005 9324.78  <-- SCF
410  -4.24296360E+004  3.81944746E+000  -1.35872615E-004 9344.72  <-- SCF
411  -4.24296359E+004  3.81947494E+000  -2.92261785E-006 9365.43  <-- SCF
412  -4.24296549E+004  3.81930859E+000 5.91181672E-004 9388.49  <-- SCF
413  -4.24296484E+004  3.81926379E+000  -2.03172695E-004 9406.92  <-- SCF
414  -4.24296412E+004  3.81939275E+000  -2.23165564E-004 9425.86  <-- SCF
415  -4.24296516E+004  3.81932732E+000 3.25072891E-004 9444.04  <-- SCF
416  -4.24296517E+004  3.81938425E+000 4.07090625E-006 9461.87  <-- SCF
417  -4.24296568E+004  3.81946964E+000 1.57733602E-004 9479.71  <-- SCF
418  -4.24296339E+004  3.81963956E+000  -7.15069136E-004 9500.86  <-- SCF
419  -4.24296131E+004  3.82002065E+000  -6.50846523E-004 9529.25  <-- SCF
420  -4.24296062E+004  3.82041827E+000  -2.13841079E-004 9557.58  <-- SCF
421  -4.24295853E+004  3.82061137E+000  -6.53780238E-004 9582.89  <-- SCF
422  -4.24296178E+004  3.82041791E+000 1.01662851E-003 9608.39  <-- SCF
423  -4.24296679E+004  3.82005526E+000 1.56266613E-003 9635.98  <-- SCF
424  -4.24296622E+004  3.82011840E+000  -1.77391424E-004 9655.56  <-- SCF
425  -4.24296727E+004  3.82054300E+000 3.27346897E-004 9682.37  <-- SCF
426  -4.24297292E+004  3.81964873E+000 1.76699672E-003 9710.58  <-- SCF
427  -4.24297214E+004  3.81917028E+000  -2.44004502E-004 9739.31  <-- SCF
428  -4.24297191E+004  3.81938636E+000  -7.19987845E-005 9766.93  <-- SCF
429  -4.24296903E+004  3.81950124E+000  -9.00068133E-004 9792.23  <-- SCF
430  -4.24296724E+004  3.81958159E+000  -5.59520521E-004 9810.15  <-- SCF
431  -4.24296653E+004  3.82028190E+000  -2.21132770E-004 9828.31  <-- SCF
432  -4.24296597E+004  3.81998616E+000  -1.75650349E-004 9846.14  <-- SCF
433  -4.24296678E+004  3.82004720E+000 2.54254719E-004 9864.01  <-- SCF
434  -4.24296691E+004  3.82005102E+000 4.05022372E-005 9881.85  <-- SCF
435  -4.24296720E+004  3.82015010E+000 9.08974519E-005 9899.69  <-- SCF
436  -4.24296705E+004  3.81986335E+000  -4.70439798E-005 9917.53  <-- SCF
437  -4.24296765E+004  3.82012862E+000 1.88046991E-004 9935.37  <-- SCF
438  -4.24296700E+004  3.82015212E+000  -2.03011267E-004 9953.20  <-- SCF
439  -4.24296605E+004  3.81995642E+000  -2.98524786E-004 9971.05  <-- SCF
440  -4.24296667E+004  3.82026610E+000 1.93435109E-004 9988.89  <-- SCF
441  -4.24296753E+004  3.82042587E+000 2.69968481E-004 10006.73  <-- SCF
442  -4.24296779E+004  3.82039130E+000 8.04788720E-005 10024.56  <-- SCF
443  -4.24296803E+004  3.82003532E+000 7.45071351E-005 10042.41  <-- SCF
444  -4.24296660E+004  3.81986437E+000  -4.47169359E-004 10060.24  <-- SCF
445  -4.24296682E+004  3.81982669E+000 7.12254982E-005 10078.08  <-- SCF
446  -4.24296663E+004  3.81948428E+000  -6.06842779E-005 10095.91  <-- SCF
447  -4.24296778E+004  3.82006494E+000 3.59618599E-004 10117.12  <-- SCF
448  -4.24296788E+004  3.82008756E+000 2.98309689E-005 10135.64  <-- SCF
449  -4.24296751E+004  3.81979116E+000  -1.15500404E-004 10154.82  <-- SCF
450  -4.24296761E+004  3.81969082E+000 3.19300424E-005 10172.67  <-- SCF
451  -4.24296543E+004  3.81949499E+000  -6.82025517E-004 10190.57  <-- SCF
452  -4.24296596E+004  3.81984447E+000 1.67662366E-004 10208.43  <-- SCF
453  -4.24296581E+004  3.81975685E+000  -4.89075104E-005 10227.39  <-- SCF
454  -4.24296833E+004  3.82018862E+000 7.87212761E-004 10252.05  <-- SCF
455  -4.24296708E+004  3.82033025E+000  -3.88485961E-004 10274.82  <-- SCF
456  -4.24296754E+004  3.82038351E+000 1.41770627E-004 10295.95  <-- SCF
457  -4.24296777E+004  3.81991433E+000 7.27088954E-005 10316.38  <-- SCF
458  -4.24296817E+004  3.81981699E+000 1.24539252E-004 10339.16  <-- SCF
459  -4.24296797E+004  3.81967516E+000  -6.02339160E-005 10357.33  <-- SCF
460  -4.24296834E+004  3.81950337E+000 1.15398030E-004 10375.61  <-- SCF
461  -4.24296867E+004  3.81920686E+000 1.01005097E-004 10393.69  <-- SCF
462  -4.24296805E+004  3.81928723E+000  -1.92728652E-004 10411.77  <-- SCF
463  -4.24296965E+004  3.81911040E+000 4.99717527E-004 10429.85  <-- SCF
464  -4.24296892E+004  3.81921650E+000  -2.27152990E-004 10448.75  <-- SCF
465  -4.24296987E+004  3.81902347E+000 2.96707875E-004 10468.78  <-- SCF
466  -4.24296938E+004  3.81905664E+000  -1.52857858E-004 10488.23  <-- SCF
467  -4.24297033E+004  3.81905834E+000 2.96198133E-004 10508.36  <-- SCF
468  -4.24297023E+004  3.81903331E+000  -3.28268660E-005 10526.45  <-- SCF
469  -4.24297243E+004  3.81897938E+000 6.87514247E-004 10547.63  <-- SCF
470  -4.24297171E+004  3.81912867E+000  -2.24172038E-004 10573.16  <-- SCF
471  -4.24297168E+004  3.81927613E+000  -9.81848935E-006 10591.90  <-- SCF
472  -4.24297233E+004  3.81916533E+000 2.02657679E-004 10609.98  <-- SCF
473  -4.24297207E+004  3.81914507E+000  -8.10509449E-005 10627.82  <-- SCF
474  -4.24297394E+004  3.81903904E+000 5.84881145E-004 10653.07  <-- SCF
475  -4.24297664E+004  3.81906973E+000 8.44982768E-004 10672.07  <-- SCF
476  -4.24297366E+004  3.81968767E+000  -9.32797621E-004 10700.06  <-- SCF
477  -4.24297231E+004  3.81944939E+000  -4.20945423E-004 10727.73  <-- SCF
478  -4.24297299E+004  3.81942838E+000 2.13581257E-004 10755.02  <-- SCF
479  -4.24297138E+004  3.81979761E+000  -5.03411557E-004 10783.68  <-- SCF
480  -4.24297740E+004  3.81994155E+000 1.88168183E-003 10812.50  <-- SCF
481  -4.24297547E+004  3.81969169E+000  -6.04287819E-004 10841.51  <-- SCF
482  -4.24297374E+004  3.81935816E+000  -5.41762686E-004 10869.79  <-- SCF
483  -4.24297088E+004  3.81919129E+000  -8.92723104E-004 10898.91  <-- SCF
484  -4.24297152E+004  3.81907614E+000 1.98669511E-004 10925.45  <-- SCF
485  -4.24297157E+004  3.81899792E+000 1.73249568E-005 10944.05  <-- SCF
486  -4.24297136E+004  3.81900372E+000  -6.56911606E-005 10963.11  <-- SCF
487  -4.24297189E+004  3.81901138E+000 1.66280368E-004 10981.46  <-- SCF
488  -4.24297166E+004  3.81893640E+000  -7.18742964E-005 10999.54  <-- SCF
489  -4.24297172E+004  3.81893826E+000 1.69043060E-005 11017.48  <-- SCF
490  -4.24297166E+004  3.81894833E+000  -1.81897920E-005 11035.30  <-- SCF
491  -4.24297198E+004  3.81904257E+000 1.00260979E-004 11053.12  <-- SCF
492  -4.24297244E+004  3.81896734E+000 1.44007595E-004 11071.51  <-- SCF
493  -4.24297228E+004  3.81890437E+000  -5.13700964E-005 11089.28  <-- SCF
494  -4.24297249E+004  3.81901932E+000 6.74356734E-005 11107.06  <-- SCF
495  -4.24297314E+004  3.81919755E+000 2.02232236E-004 11124.88  <-- SCF
496  -4.24297234E+004  3.81909392E+000  -2.51031494E-004 11142.69  <-- SCF
497  -4.24297155E+004  3.81871483E+000  -2.44496706E-004 11164.00  <-- SCF
498  -4.24297235E+004  3.81901424E+000 2.48336221E-004 11185.95  <-- SCF
499  -4.24297207E+004  3.81891651E+000  -8.64884723E-005 11204.72  <-- SCF
500  -4.24297022E+004  3.81879158E+000  -5.78077191E-004 11227.61  <-- SCF
------------------------------------------------------------------------ <-- SCF

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