用castep优化CeO2体系总不收敛

hxwyy2005 · 发表于 Post on 2016-10-13 11:03:17

所有的文献都使用vasp，但我们没买vasp，按照以往的经验，用vasp的参数使用castep来计算，CeO2（111）表面掺杂一个Cu原子，算了近4个月了，试了各种参数，最新参数如下，9层，上面3层弛豫，下面6层束缚，GGA-PBE方法，勾选spin polarized，没敢选LDA+U，选了这个太慢，intial spin选了1，截断能400，k点2*2*1，empty bands设了30，smearing设了0.2，SCF cycles设置了2500，这个已经够大了吧，出错的信息仍是：
*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy, E    =  -24764.91566190    eV
Current free energy (E-TS)  =  -24765.02286920    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -24764.96926555    eV

  ****************************************************************************
  Warning: electronic minimisation did not converge when finding ground state.
  ****************************************************************************

Writing analysis data to 111.castep_bin

Writing model to 111.check
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10
从来没收敛过，这是咋回事啊，每次都是electronic minimisation did not converge when finding ground state.

菩城 · 发表于 Post on 2016-10-13 13:26:03

是不是初始结构不太好？

hxwyy2005 · 发表于 Post on 2016-10-13 14:04:00

菩城发表于 2016-10-13 13:26
是不是初始结构不太好？

怎么看初始结构好不好？

hxwyy2005 · 发表于 Post on 2016-10-14 10:59:15

卡开发发发表于 2016-10-14 03:50
不妨上传castep文件一看。

*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy, E    =  -23260.95999674    eV
Current free energy (E-TS)  =  -23261.14941772    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -23261.05470723    eV

  ****************************************************************************
  Warning: electronic minimisation did not converge when finding ground state.
  ****************************************************************************
  Writing checkpoint file...

Writing analysis data to CeO2__4_.castep_bin

Writing model to CeO2__4_.check

Overall parallel efficiency rating: Very good (88%)

Data was distributed by:-
G-vector (6-way); efficiency rating: Very good (88%)
k-point (2-way); efficiency rating: Ideal (100%)
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11
上传这些可以吗

hxwyy2005 · 发表于 Post on 2016-10-15 10:07:19

卡开发发发表于 2016-10-14 18:37
上面还有没有？

Pseudo atomic calculation performed for O 2s2 2p4

Converged in 23 iterations to a total energy of -429.2137 eV

Pseudo atomic calculation performed for Ce 4f1 5s2 5p6 5d1 6s2

Converged in 25 iterations to a total energy of -1055.1626 eV

Calculation parallelised over 12 processes.
Data is distributed by G-vector(6-way) and k-point(2-way)

************************************ Title ************************************
CASTEP calculation from Materials Studio

***************************** General Parameters ******************************

output verbosity                            : normal  (1)
write checkpoint data to                      : CeO2__4_.check
type of calculation                         : geometry optimization
stress calculation                            : off
density difference calculation                : off
electron localisation func (ELF) calculation : off
Hirshfeld analysis                            : on
unlimited duration calculation
timing information                            : on
memory usage estimate                         : on
write final potential to formatted file       : off
write final density to formatted file       : off
write BibTeX reference list                   : on
checkpoint writing                            : both castep_bin and check files

output       length unit                   : A
output          mass unit                   : amu
output          time unit                   : ps
output       charge unit                   : e
output          spin unit                   : hbar/2
output       energy unit                   : eV
output       force unit                   : eV/A
output    velocity unit                   : A/ps
output    pressure unit                   : GPa
output    inv_length unit                   : 1/A
output    frequency unit                   : cm-1
output force constant unit                   : eV/A**2
output       volume unit                   : A**3
output IR intensity unit                   : (D/A)**2/amu
output       dipole unit                   : D
output       efield unit                   : eV/A/e
output       entropy unit                   : J/mol/K

wavefunctions paging                         : none
random number generator seed                : randomised (161553349)
data distribution                            : optimal for this architecture
optimization strategy                         : balance speed and memory

*********************** Exchange-Correlation Parameters ***********************

using functional                            : Perdew Burke Ernzerhof
Divergence correction                         : off
relativistic treatment                      : Koelling-Harmon
DFT+D: Semi-empirical dispersion correction : off

************************* Pseudopotential Parameters **************************

pseudopotential representation                : reciprocal space
<beta|phi> representation                   : reciprocal space

**************************** Basis Set Parameters *****************************

plane wave basis set cut-off                : 300.0000 eV
size of standard grid                         :    1.5000
size of fine gmax                         : 13.3104 1/A
largest prime factor in FFT                   :       5
finite basis set correction                   : none

**************************** Electronic Parameters ****************************

number of  electrons                         :  288.0
net charge of system                         :  0.000
net spin of system                         :  12.00
number of  up  spins                         :  150.0
number of down spins                         :  138.0
treating system as spin-polarized
number of bands                               :       196

********************* Electronic Minimization Parameters **********************

Method: Treating system as metallic with density mixing treatment of electrons,
      and number of  SD  steps             :       1
      and number of  CG  steps             :       4

total energy / atom convergence tol.          : 0.2000E-05 eV
eigen-energy convergence tolerance          : 0.3673E-06 eV
max force / atom convergence tol.             : ignored
convergence tolerance window                :       3 cycles
max. number of SCF cycles                   :    1500
number of fixed-spin iterations             :       6
smearing scheme                               : Gaussian
smearing width                               : 0.2000    eV
Fermi energy convergence tolerance          : 0.2721E-13 eV
periodic dipole correction                   : NONE

************************** Density Mixing Parameters **************************

density-mixing scheme                         : Pulay
max. length of mixing history                :       20
charge density mixing amplitude             : 0.5000
spin density mixing amplitude             :  2.000
cut-off energy for mixing                   :  300.0    eV
charge density mixing g-vector                :  1.500    1/A
spin density mixing g-vector                :  1.500    1/A

*********************** Population Analysis Parameters ************************

Population analysis with cutoff             :  3.000    A

********************** Geometry Optimization Parameters ***********************

optimization method                         : BFGS
variable cell method                         : fixed basis quality
max. number of steps                         :       500
estimated bulk modulus                      :  500.0    GPa
estimated <frequency>                         :  1668.    cm-1
geom line minimiser                         : on
with line minimiser tolerance                :    0.4000
  with spin fully able to relax for all steps
total energy convergence tolerance          : 0.2000E-04 eV/atom
      max ionic |force| tolerance          : 0.5000E-01 eV/A
max ionic |displacement| tolerance          : 0.2000E-02 A
max |stress component| tolerance          : 0.1000    GPa
convergence tolerance window                :       2 steps
backup results every                         :       5 steps

*******************************************************************************


                        -------------------------------
                                    Unit Cell
                        -------------------------------
      Real Lattice(A)                   Reciprocal Lattice(1/A)
6.6270858  -3.8261507  -0.0000005       0.9481068 0.0000000 0.0000000
0.0000000 7.6523000  -0.0000005       0.4740535 0.8210846 0.0000000
0.0000000 0.0000000  23.5911000       0.0000000 0.0000000 0.2663371

                     Lattice parameters(A)    Cell Angles
                  a = 7.652300       alpha = 90.000004
                  b = 7.652300       beta  = 90.000004
                  c = 23.591100       gamma =  120.000006

                     Current cell volume = 1196.362447    A**3

                        -------------------------------
                                 Cell Contents
                        -------------------------------
                     Total number of ions in cell = 36
                  Total number of species in cell = 2
                     Max number of any one species = 24

         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
         x  Element Atom       Fractional coordinates of atoms  x
         x          Number          u       v       w    x
         x----------------------------------------------------------x
         x  O          1       0.000000 0.000000 0.066210 x
         x  O          2       0.166670 0.333330 0.213483 x
         x  O          3       0.333376 0.166624 0.404821 x
         x  O          4       0.166670 0.333330 0.000000 x
         x  O          5       0.000021  -0.000021 0.292591 x
         x  O          6       0.333319 0.166681 0.142758 x
         x  O          7       0.500000 0.000000 0.066210 x
         x  O          8       0.666670 0.333330 0.213483 x
         x  O          9       0.833376 0.166624 0.404821 x
         x  O          10       0.666670 0.333330 0.000000 x
         x  O          11       0.500021  -0.000021 0.292591 x
         x  O          12       0.833319 0.166681 0.142758 x
         x  O          13       0.000000 0.500000 0.066210 x
         x  O          14       0.166670 0.833330 0.213483 x
         x  O          15       0.333376 0.666624 0.404821 x
         x  O          16       0.166670 0.833330 0.000000 x
         x  O          17       0.000021 0.499979 0.292591 x
         x  O          18       0.333319 0.666681 0.142758 x
         x  O          19       0.500000 0.500000 0.066210 x
         x  O          20       0.666670 0.833330 0.213483 x
         x  O          21       0.833376 0.666624 0.404821 x
         x  O          22       0.666670 0.833330 0.000000 x
         x  O          23       0.500021 0.499979 0.292591 x
         x  O          24       0.833319 0.666681 0.142758 x
         x  Ce          1       0.000047  -0.000047 0.382789 x
         x  Ce          2       0.333355 0.166645 0.235704 x
         x  Ce          3       0.166670 0.333330 0.099320 x
         x  Ce          4       0.500047  -0.000047 0.382789 x
         x  Ce          5       0.833355 0.166645 0.235704 x
         x  Ce          6       0.666670 0.333330 0.099320 x
         x  Ce          7       0.000047 0.499953 0.382789 x
         x  Ce          8       0.333355 0.666645 0.235704 x
         x  Ce          9       0.166670 0.833330 0.099320 x
         x  Ce       10       0.500047 0.499953 0.382789 x
         x  Ce       11       0.833355 0.666645 0.235704 x
         x  Ce       12       0.666670 0.833330 0.099320 x
         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx

                     No user defined ionic velocities

                        -------------------------------
                                 Details of Species
                        -------------------------------

                           Mass of species in AMU
                                 O 15.9989996
                                 Ce  140.1199951

                        Electric Quadrupole Moment (Barn)
                                 O -0.0255800 Isotope 17
                                 Ce 1.0000000 No Isotope Defined
      xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
      |  Element Atom       Initial          Initial magnetic    |
      |          Number spin polarization       moment (uB)       |
      |--------------------------------------------------------------------|
      | O             1       0.000000             0.000             |
      | O             2       0.000000             0.000             |
      | O             3       0.000000             0.000             |
      | O             4       0.000000             0.000             |
      | O             5       0.000000             0.000             |
      | O             6       0.000000             0.000             |
      | O             7       0.000000             0.000             |
      | O             8       0.000000             0.000             |
      | O             9       0.000000             0.000             |
      | O          10       0.000000             0.000             |
      | O          11       0.000000             0.000             |
      | O          12       0.000000             0.000             |
      | O          13       0.000000             0.000             |
      | O          14       0.000000             0.000             |
      | O          15       0.000000             0.000             |
      | O          16       0.000000             0.000             |
      | O          17       0.000000             0.000             |
      | O          18       0.000000             0.000             |
      | O          19       0.000000             0.000             |
      | O          20       0.000000             0.000             |
      | O          21       0.000000             0.000             |
      | O          22       0.000000             0.000             |
      | O          23       0.000000             0.000             |
      | O          24       0.000000             0.000             |
      | Ce          1       0.083333             1.000             |
      | Ce          2       0.083333             1.000             |
      | Ce          3       0.083333             1.000             |
      | Ce          4       0.083333             1.000             |
      | Ce          5       0.083333             1.000             |
      | Ce          6       0.083333             1.000             |
      | Ce          7       0.083333             1.000             |
      | Ce          8       0.083333             1.000             |
      | Ce          9       0.083333             1.000             |
      | Ce          10       0.083333             1.000             |
      | Ce          11       0.083333             1.000             |
      | Ce          12       0.083333             1.000             |
      xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx

                        Files used for pseudopotentials:
                                 O O_00PBE.usp
                                 Ce Ce_00PBE.usp

                        -------------------------------
                           k-Points For BZ Sampling
                        -------------------------------
                     MP grid size for SCF calculation is  2  2  1
                        with an offset of 0.000  0.000  0.000
                     Number of kpoints used =          2

                        -------------------------------
                           Symmetry and Constraints
                        -------------------------------

                  Cell is a supercell containing 4 primitive cells
                  Maximum deviation from symmetry =  0.00000       ANG

      There are no symmetry operations specified or generated for this cell
                  Number of ionic constraints    =       72
                  Point group of crystal =    1: C1, 1, 1
                  Space group of crystal =    8: Cm, C -2y

                     Centre of mass is NOT constrained
         Set iprint > 1 for details of linear ionic constraints

                     Number of cell constraints= 6
                     Cell constraints are:  0 0 0 0 0 0

                     External pressure/stress (GPa)
                        0.00000 0.00000 0.00000
                                 0.00000 0.00000
                                          0.00000

+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
|                                                    Memory       Disk |
| Model and support data                            79.4 MB       48.3 MB |
| Electronic energy minimisation requirements       42.3 MB       0.0 MB |
|                                              ----------------------------- |
| Approx. total storage required per process       121.8 MB       48.3 MB |
|                                                                            |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
------------------------------------------------------------------------ <-- SCF
SCF loop    Energy          Fermi          Energy gain    Timer <-- SCF
                           energy       per atom       (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -1.79979846E+004  0.00000000E+000                      4.07  <-- SCF
   1  -2.21298748E+004  3.94382261E-001 1.14774728E+002    33.76  <-- SCF
   2  -2.32545026E+004 -1.91018932E+000 3.12396591E+001    58.17  <-- SCF
Warning: There are no empty bands for at least one kpoint and spin; this may
      slow the convergence and/or lead to an inaccurate groundstate.
      If this warning persists, you should consider increasing nextra_bands
      and/or reducing smearing_width in the param file.
      Recommend using nextra_bands of about 66.

   3  -2.33112234E+004 -2.10111897E+000 1.57557783E+000    87.83  <-- SCF
   4  -2.32638622E+004 -2.81259348E+000  -1.31558761E+000    116.83  <-- SCF
   5  -2.32412944E+004 -2.33533477E+000  -6.26884428E-001    149.31  <-- SCF
   6  -2.32315458E+004 -2.36447326E+000  -2.70793802E-001    182.30  <-- SCF
   7  -2.32085072E+004 -2.52269909E+000  -6.39959502E-001    211.93  <-- SCF
   8  -2.32628346E+004 -2.02784452E+000 1.50909412E+000    242.38  <-- SCF
   9  -2.32601126E+004 -2.03902673E+000  -7.56112487E-002    271.21  <-- SCF
   10  -2.32593765E+004 -2.11036909E+000  -2.04484125E-002    301.82  <-- SCF
   11  -2.32565129E+004 -2.06214904E+000  -7.95437683E-002    328.58  <-- SCF
   12  -2.32613001E+004 -2.26767880E+000 1.32977011E-001    355.89  <-- SCF
   13  -2.32610079E+004 -2.22879400E+000  -8.11536778E-003    382.11  <-- SCF
   14  -2.32605781E+004 -2.20488293E+000  -1.19387225E-002    410.67  <-- SCF
   15  -2.32603363E+004 -2.19430581E+000  -6.71655293E-003    438.11  <-- SCF
   16  -2.32602912E+004 -2.20593202E+000  -1.25296485E-003    464.76  <-- SCF
   17  -2.32599740E+004 -2.21403071E+000  -8.81209095E-003    492.76  <-- SCF
   18  -2.32601423E+004 -2.21635167E+000 4.67489040E-003    519.92  <-- SCF
   19  -2.32601453E+004 -2.22526404E+000 8.36860057E-005    545.68  <-- SCF
   20  -2.32598529E+004 -2.20478179E+000  -8.12144033E-003    573.27  <-- SCF
   21  -2.32597076E+004 -2.13919409E+000  -4.03616137E-003    601.35  <-- SCF
   22  -2.32621282E+004 -2.18697349E+000 6.72393635E-002    629.12  <-- SCF
   23  -2.32621285E+004 -2.13783561E+000 8.18506742E-006    658.37  <-- SCF
   24  -2.32598684E+004 -1.98754472E+000  -6.27811356E-002    687.25  <-- SCF
   25  -2.32602241E+004 -2.09116332E+000 9.88025734E-003    717.20  <-- SCF
   26  -2.32613823E+004 -1.97801837E+000 3.21709371E-002    743.02  <-- SCF
   27  -2.32618258E+004 -2.04516114E+000 1.23207656E-002    771.88  <-- SCF
   28  -2.32620403E+004 -2.13129698E+000 5.95828224E-003    798.80  <-- SCF
   29  -2.32615406E+004 -2.09765333E+000  -1.38805579E-002    827.32  <-- SCF
   30  -2.32607695E+004 -2.12418670E+000  -2.14196164E-002    854.93  <-- SCF
   31  -2.32604578E+004 -2.11123021E+000  -8.65794987E-003    884.84  <-- SCF
   32  -2.32602207E+004 -2.10041613E+000  -6.58673886E-003    912.95  <-- SCF
   33  -2.32608305E+004 -2.11756983E+000 1.69391546E-002    939.47  <-- SCF
   34  -2.32624705E+004 -2.05613874E+000 4.55553721E-002    967.14  <-- SCF
   35  -2.32624116E+004 -2.04992918E+000  -1.63532934E-003    994.43  <-- SCF
   36  -2.32619507E+004 -2.08187648E+000  -1.28021351E-002 1020.64  <-- SCF
   37  -2.32612191E+004 -2.08551608E+000  -2.03243736E-002 1047.80  <-- SCF
   38  -2.32610453E+004 -2.02894858E+000  -4.82592075E-003 1075.03  <-- SCF
   39  -2.32611904E+004 -2.00367525E+000 4.03068078E-003 1099.20  <-- SCF
   40  -2.32609037E+004 -1.98222387E+000  -7.96638109E-003 1126.72  <-- SCF
   41  -2.32607313E+004 -1.95560699E+000  -4.78866810E-003 1153.00  <-- SCF
   42  -2.32608387E+004 -1.92202607E+000 2.98323795E-003 1180.19  <-- SCF
   43  -2.32608295E+004 -1.90261332E+000  -2.54811997E-004 1208.20  <-- SCF
   44  -2.32613645E+004 -1.84309268E+000 1.48603830E-002 1234.08  <-- SCF
   45  -2.32620459E+004 -1.81185206E+000 1.89298429E-002 1263.05  <-- SCF
   46  -2.32614914E+004 -1.64777913E+000  -1.54045264E-002 1289.41  <-- SCF
   47  -2.32601690E+004 -1.96120380E+000  -3.67320028E-002 1316.99  <-- SCF
   48  -2.32604195E+004 -1.74630284E+000 6.95734624E-003 1345.15  <-- SCF
   49  -2.32608776E+004 -1.70715613E+000 1.27267585E-002 1375.77  <-- SCF
   50  -2.32608283E+004 -1.85974114E+000  -1.37108172E-003 1402.56  <-- SCF
   51  -2.32603142E+004 -1.88029097E+000  -1.42812716E-002 1429.31  <-- SCF
   52  -2.32606100E+004 -1.89970021E+000 8.21734074E-003 1456.39  <-- SCF
   53  -2.32612246E+004 -1.83771733E+000 1.70722586E-002 1483.43  <-- SCF
   54  -2.32611067E+004 -1.88960287E+000  -3.27428193E-003 1509.67  <-- SCF
   55  -2.32612877E+004 -1.94725298E+000 5.02850827E-003 1539.06  <-- SCF
   56  -2.32602365E+004 -1.88220529E+000  -2.92013324E-002 1566.30  <-- SCF
   57  -2.32574573E+004 -2.51655721E+000  -7.71994831E-002 1595.52  <-- SCF
   58  -2.32577555E+004 -2.17108591E+000 8.28306300E-003 1624.34  <-- SCF
   59  -2.32627195E+004 -1.91704999E+000 1.37889636E-001 1653.11  <-- SCF
   60  -2.32615044E+004 -1.79425384E+000  -3.37548772E-002 1684.12  <-- SCF
   61  -2.32618730E+004 -1.75856758E+000 1.02414843E-002 1711.88  <-- SCF
   62  -2.32621618E+004 -1.72407448E+000 8.02154056E-003 1741.05  <-- SCF
   63  -2.32624613E+004 -1.75110251E+000 8.31813524E-003 1768.02  <-- SCF
   64  -2.32624650E+004 -1.67883554E+000 1.02324539E-004 1794.78  <-- SCF
   65  -2.32631516E+004 -1.73857087E+000 1.90746868E-002 1821.44  <-- SCF
   66  -2.32630710E+004 -1.79305151E+000  -2.23896305E-003 1848.30  <-- SCF
   67  -2.32628332E+004 -1.79076642E+000  -6.60789921E-003 1877.02  <-- SCF
   68  -2.32629141E+004 -1.81487185E+000 2.24721386E-003 1904.37  <-- SCF
   69  -2.32628292E+004 -1.80759092E+000  -2.35848301E-003 1930.90  <-- SCF
   70  -2.32627963E+004 -1.81595397E+000  -9.13910053E-004 1957.72  <-- SCF
   71  -2.32626813E+004 -1.84095990E+000  -3.19432272E-003 1985.03  <-- SCF
   72  -2.32630551E+004 -1.79951351E+000 1.03838897E-002 2012.58  <-- SCF
   73  -2.32624101E+004 -1.89567296E+000  -1.79148969E-002 2040.59  <-- SCF
   74  -2.32626936E+004 -1.91386758E+000 7.87511683E-003 2066.81  <-- SCF
   75  -2.32623357E+004 -1.89110852E+000  -9.94174103E-003 2093.91  <-- SCF
   76  -2.32617124E+004 -1.77593099E+000  -1.73160283E-002 2119.13  <-- SCF
   77  -2.32623779E+004 -1.71488466E+000 1.84866963E-002 2143.70  <-- SCF
   78  -2.32626579E+004 -1.79492365E+000 7.77939962E-003 2169.05  <-- SCF
   79  -2.32615372E+004 -2.05283775E+000  -3.11323083E-002 2196.18  <-- SCF
   80  -2.32610142E+004 -1.71857975E+000  -1.45265840E-002 2223.67  <-- SCF
   81  -2.32614996E+004 -1.74182217E+000 1.34816637E-002 2250.53  <-- SCF
   82  -2.32617280E+004 -1.82167797E+000 6.34601262E-003 2277.65  <-- SCF
   83  -2.32618142E+004 -1.83065462E+000 2.39307649E-003 2308.14  <-- SCF
   84  -2.32616616E+004 -1.82509935E+000  -4.23875901E-003 2335.16  <-- SCF
   85  -2.32615895E+004 -1.82334872E+000  -2.00203070E-003 2362.29  <-- SCF
   86  -2.32606862E+004 -1.76568679E+000  -2.50904118E-002 2387.39  <-- SCF
   87  -2.32620375E+004 -1.67626316E+000 3.75357681E-002 2414.76  <-- SCF
   88  -2.32620885E+004 -1.70728350E+000 1.41663866E-003 2443.16  <-- SCF
   89  -2.32621040E+004 -1.70673138E+000 4.30273297E-004 2472.44  <-- SCF
   90  -2.32621433E+004 -1.74146954E+000 1.09007052E-003 2499.32  <-- SCF
   91  -2.32621157E+004 -1.79449133E+000  -7.66853856E-004 2523.71  <-- SCF
   92  -2.32616067E+004 -1.74537821E+000  -1.41388391E-002 2550.65  <-- SCF
   93  -2.32616404E+004 -1.69137168E+000 9.36296132E-004 2578.31  <-- SCF
   94  -2.32616601E+004 -1.65364625E+000 5.47885189E-004 2605.11  <-- SCF
   95  -2.32621999E+004 -1.69821624E+000 1.49935798E-002 2631.63  <-- SCF
   96  -2.32620340E+004 -1.72513258E+000  -4.60692897E-003 2657.71  <-- SCF
   97  -2.32618529E+004 -1.63640719E+000  -5.03130812E-003 2685.49  <-- SCF
   98  -2.32618671E+004 -1.55746606E+000 3.94788927E-004 2712.94  <-- SCF
   99  -2.32612481E+004 -1.54588936E+000  -1.71944286E-002 2741.59  <-- SCF
100  -2.32609534E+004 -1.55400794E+000  -8.18676390E-003 2770.13  <-- SCF
101  -2.32610757E+004 -1.60235948E+000 3.39868654E-003 2795.71  <-- SCF
102  -2.32612708E+004 -1.63709837E+000 5.41772567E-003 2821.62  <-- SCF
103  -2.32611700E+004 -1.60969369E+000  -2.80024622E-003 2850.14  <-- SCF
104  -2.32613878E+004 -1.59716762E+000 6.05018416E-003 2877.34  <-- SCF
105  -2.32614847E+004 -1.57107920E+000 2.69385760E-003 2904.80  <-- SCF
106  -2.32614554E+004 -1.56316234E+000  -8.16171645E-004 2932.02  <-- SCF
107  -2.32615084E+004 -1.54453323E+000 1.47436670E-003 2959.04  <-- SCF
108  -2.32616088E+004 -1.55153665E+000 2.78709246E-003 2985.94  <-- SCF
109  -2.32616094E+004 -1.55495570E+000 1.81793167E-005 3013.83  <-- SCF
110  -2.32614221E+004 -1.57429868E+000  -5.20294087E-003 3041.05  <-- SCF
111  -2.32612639E+004 -1.59033054E+000  -4.39416980E-003 3066.67  <-- SCF
112  -2.32590417E+004 -1.68216802E+000  -6.17284377E-002 3092.72  <-- SCF
113  -2.32599939E+004 -1.66790066E+000 2.64484848E-002 3118.32  <-- SCF
114  -2.32616657E+004 -1.63931949E+000 4.64408545E-002 3147.40  <-- SCF
115  -2.32620144E+004 -1.65878273E+000 9.68505988E-003 3173.45  <-- SCF
116  -2.32619975E+004 -1.66611174E+000  -4.70398487E-004 3199.74  <-- SCF
117  -2.32619034E+004 -1.65708871E+000  -2.61221021E-003 3226.05  <-- SCF
118  -2.32618305E+004 -1.80379279E+000  -2.02409673E-003 3253.07  <-- SCF
119  -2.32615131E+004 -1.76927374E+000  -8.81906034E-003 3278.38  <-- SCF
120  -2.32615541E+004 -1.69204926E+000 1.13983196E-003 3306.33  <-- SCF
121  -2.32615127E+004 -1.58608485E+000  -1.14916210E-003 3335.21  <-- SCF
122  -2.32618406E+004 -1.49298933E+000 9.10702903E-003 3363.29  <-- SCF
123  -2.32621210E+004 -1.49359419E+000 7.78988066E-003 3389.59  <-- SCF
124  -2.32618030E+004 -1.58356811E+000  -8.83395280E-003 3416.73  <-- SCF
125  -2.32617890E+004 -1.61596249E+000  -3.89335960E-004 3444.44  <-- SCF
126  -2.32617465E+004 -1.61572639E+000  -1.17900370E-003 3471.30  <-- SCF
127  -2.32616667E+004 -1.60830507E+000  -2.21780557E-003 3498.49  <-- SCF
128  -2.32617665E+004 -1.61067979E+000 2.77336798E-003 3524.70  <-- SCF
129  -2.32617968E+004 -1.61713824E+000 8.39903810E-004 3551.24  <-- SCF
130  -2.32617595E+004 -1.61164868E+000  -1.03489182E-003 3578.52  <-- SCF
131  -2.32617438E+004 -1.60969334E+000  -4.37048968E-004 3604.87  <-- SCF
132  -2.32617223E+004 -1.62659017E+000  -5.95547732E-004 3630.94  <-- SCF
133  -2.32612641E+004 -1.56537303E+000  -1.27290646E-002 3658.82  <-- SCF
134  -2.32618295E+004 -1.46262385E+000 1.57053334E-002 3684.62  <-- SCF
135  -2.32623863E+004 -1.51832756E+000 1.54676420E-002 3712.42  <-- SCF
136  -2.32617765E+004 -1.51683004E+000  -1.69396477E-002 3739.53  <-- SCF
137  -2.32615837E+004 -1.47834045E+000  -5.35631135E-003 3767.17  <-- SCF
138  -2.32616122E+004 -1.52787874E+000 7.92513595E-004 3794.91  <-- SCF
139  -2.32617418E+004 -1.44844287E+000 3.59904475E-003 3821.90  <-- SCF
140  -2.32615143E+004 -1.47229584E+000  -6.31700710E-003 3848.92  <-- SCF
141  -2.32607883E+004 -1.46105181E+000  -2.01684528E-002 3877.12  <-- SCF
142  -2.32606294E+004 -1.46514790E+000  -4.41320806E-003 3904.80  <-- SCF
143  -2.32603986E+004 -1.44839090E+000  -6.41170116E-003 3931.88  <-- SCF
144  -2.32602290E+004 -1.41160264E+000  -4.71173245E-003 3959.41  <-- SCF
145  -2.32602046E+004 -1.43760645E+000  -6.77570403E-004 3986.57  <-- SCF
146  -2.32608527E+004 -1.49501173E+000 1.80033995E-002 4012.99  <-- SCF
147  -2.32610877E+004 -1.48893470E+000 6.52775178E-003 4038.46  <-- SCF
148  -2.32608835E+004 -1.48078003E+000  -5.67249216E-003 4065.46  <-- SCF
149  -2.32608728E+004 -1.49263509E+000  -2.97253039E-004 4092.08  <-- SCF
150  -2.32607915E+004 -1.49943346E+000  -2.25657047E-003 4119.38  <-- SCF
151  -2.32607508E+004 -1.51046465E+000  -1.13241022E-003 4146.46  <-- SCF
152  -2.32607334E+004 -1.51374904E+000  -4.81833632E-004 4173.31  <-- SCF
153  -2.32608097E+004 -1.50860639E+000 2.11870231E-003 4198.72  <-- SCF
154  -2.32606948E+004 -1.48253818E+000  -3.19048431E-003 4224.66  <-- SCF
155  -2.32604150E+004 -1.49012600E+000  -7.77485314E-003 4251.68  <-- SCF
156  -2.32606518E+004 -1.40614354E+000 6.57931315E-003 4277.47  <-- SCF
157  -2.32593475E+004 -1.67321958E+000  -3.62305697E-002 4306.00  <-- SCF
158  -2.32604629E+004 -1.57142724E+000 3.09831490E-002 4332.96  <-- SCF
159  -2.32610612E+004 -1.43139503E+000 1.66189585E-002 4361.15  <-- SCF
160  -2.32613578E+004 -1.41970224E+000 8.24043576E-003 4387.50  <-- SCF
161  -2.32619096E+004 -1.89047619E+000 1.53254608E-002 4414.94  <-- SCF
162  -2.32601625E+004 -1.62558998E+000  -4.85289655E-002 4441.18  <-- SCF
163  -2.32595059E+004 -1.45115313E+000  -1.82397466E-002 4469.49  <-- SCF
164  -2.32604621E+004 -1.43939340E+000 2.65612257E-002 4497.96  <-- SCF
165  -2.32611996E+004 -1.45974502E+000 2.04852623E-002 4524.22  <-- SCF
166  -2.32612717E+004 -1.46952141E+000 2.00375260E-003 4552.34  <-- SCF
167  -2.32612773E+004 -1.47434698E+000 1.55482667E-004 4578.65  <-- SCF
168  -2.32613330E+004 -1.45217541E+000 1.54740722E-003 4604.87  <-- SCF
169  -2.32613098E+004 -1.45408591E+000  -6.43227651E-004 4630.47  <-- SCF
170  -2.32612312E+004 -1.46462881E+000  -2.18523194E-003 4657.33  <-- SCF
171  -2.32612862E+004 -1.47912074E+000 1.52934568E-003 4683.73  <-- SCF
172  -2.32612748E+004 -1.48483702E+000  -3.18420835E-004 4709.86  <-- SCF
173  -2.32613496E+004 -1.48982240E+000 2.08014266E-003 4737.61  <-- SCF
174  -2.32614870E+004 -1.49379830E+000 3.81585423E-003 4764.46  <-- SCF
175  -2.32616911E+004 -1.47576728E+000 5.66833893E-003 4791.29  <-- SCF
176  -2.32616749E+004 -1.43252973E+000  -4.49261035E-004 4819.57  <-- SCF
177  -2.32618746E+004 -1.41571149E+000 5.54704677E-003 4846.53  <-- SCF
178  -2.32622770E+004 -1.35580481E+000 1.11778673E-002 4873.86  <-- SCF
179  -2.32625823E+004 -1.43773224E+000 8.48036442E-003 4901.52  <-- SCF
180  -2.32622826E+004 -1.42043575E+000  -8.32471490E-003 4926.36  <-- SCF
181  -2.32620703E+004 -1.42230345E+000  -5.89755250E-003 4953.58  <-- SCF
182  -2.32619949E+004 -1.41085673E+000  -2.09302881E-003 4980.66  <-- SCF
183  -2.32621916E+004 -1.42687287E+000 5.46185203E-003 5007.98  <-- SCF
184  -2.32622028E+004 -1.37713630E+000 3.11574782E-004 5035.14  <-- SCF
185  -2.32619478E+004 -1.35914271E+000  -7.08299934E-003 5061.47  <-- SCF
186  -2.32614174E+004 -1.29480974E+000  -1.47322655E-002 5087.91  <-- SCF
187  -2.32612824E+004 -1.30503958E+000  -3.75209922E-003 5115.57  <-- SCF
188  -2.32613492E+004 -1.33505693E+000 1.85678721E-003 5141.86  <-- SCF
189  -2.32612802E+004 -1.34837611E+000  -1.91740393E-003 5168.95  <-- SCF
190  -2.32611360E+004 -1.36835427E+000  -4.00419895E-003 5195.35  <-- SCF
191  -2.32610246E+004 -1.37413531E+000  -3.09451409E-003 5223.37  <-- SCF
192  -2.32610481E+004 -1.37027023E+000 6.52838225E-004 5248.45  <-- SCF
193  -2.32610326E+004 -1.37152461E+000  -4.31901144E-004 5275.55  <-- SCF
194  -2.32610519E+004 -1.37109161E+000 5.37982013E-004 5301.21  <-- SCF
195  -2.32610400E+004 -1.36487194E+000  -3.32937636E-004 5327.98  <-- SCF
196  -2.32610228E+004 -1.35650461E+000  -4.76208453E-004 5355.36  <-- SCF
197  -2.32610102E+004 -1.36237728E+000  -3.49895228E-004 5380.83  <-- SCF
198  -2.32609432E+004 -1.36116998E+000  -1.86283933E-003 5406.35  <-- SCF
199  -2.32606996E+004 -1.72715480E+000  -6.76643746E-003 5436.85  <-- SCF
200  -2.32598015E+004 -1.18391691E+000  -2.49465283E-002 5465.67  <-- SCF
201  -2.32609379E+004 -1.25787180E+000 3.15657900E-002 5493.95  <-- SCF
202  -2.32610142E+004 -1.24441933E+000 2.11978783E-003 5520.72  <-- SCF
203  -2.32611046E+004 -1.23441246E+000 2.51284253E-003 5547.33  <-- SCF
204  -2.32614213E+004 -1.29269066E+000 8.79694256E-003 5574.23  <-- SCF
205  -2.32610462E+004 -1.24045917E+000  -1.04189036E-002 5600.31  <-- SCF
206  -2.32611525E+004 -1.55784855E+000 2.95132542E-003 5630.67  <-- SCF
207  -2.32594311E+004 -1.14924077E+000  -4.78163088E-002 5658.00  <-- SCF
208  -2.32609800E+004 -1.24894742E+000 4.30256275E-002 5686.58  <-- SCF
209  -2.32609228E+004 -1.21848655E+000  -1.58857098E-003 5712.98  <-- SCF
210  -2.32610921E+004 -1.15142843E+000 4.70106039E-003 5739.78  <-- SCF
211  -2.32604377E+004 -1.24062162E+000  -1.81775685E-002 5764.97  <-- SCF
212  -2.32613074E+004 -1.30806413E+000 2.41598132E-002 5791.69  <-- SCF
213  -2.32616718E+004 -1.30306415E+000 1.01206424E-002 5818.43  <-- SCF
214  -2.32615691E+004 -1.28349634E+000  -2.85166246E-003 5845.92  <-- SCF
215  -2.32616543E+004 -1.26009157E+000 2.36512304E-003 5873.42  <-- SCF
216  -2.32617793E+004 -1.22684920E+000 3.47293548E-003 5900.92  <-- SCF
217  -2.32620362E+004 -1.22177891E+000 7.13747130E-003 5927.88  <-- SCF
218  -2.32623934E+004 -1.25394688E+000 9.92063769E-003 5954.42  <-- SCF
219  -2.32627748E+004 -1.28676358E+000 1.05935076E-002 5977.15  <-- SCF
220  -2.32632322E+004 -1.31614815E+000 1.27072491E-002 6002.19  <-- SCF
221  -2.32639726E+004 -1.28997121E+000 2.05654508E-002 6030.05  <-- SCF
222  -2.32630795E+004 -1.35756233E+000  -2.48061802E-002 6059.06  <-- SCF
223  -2.32628257E+004 -1.34577577E+000  -7.05216707E-003 6086.86  <-- SCF
224  -2.32627951E+004 -1.33845787E+000  -8.49114518E-004 6113.29  <-- SCF
225  -2.32627397E+004 -1.33288409E+000  -1.53870267E-003 6138.64  <-- SCF
226  -2.32627235E+004 -1.35127061E+000  -4.49859286E-004 6164.02  <-- SCF
227  -2.32621582E+004 -1.39497948E+000  -1.57030274E-002 6189.95  <-- SCF
228  -2.32627011E+004 -1.37101129E+000 1.50800181E-002 6216.37  <-- SCF
229  -2.32623537E+004 -1.36585112E+000  -9.64868251E-003 6243.30  <-- SCF
230  -2.32621053E+004 -1.33384541E+000  -6.90193389E-003 6270.12  <-- SCF
231  -2.32580233E+004 -1.80261206E+000  -1.13386591E-001 6302.18  <-- SCF
232  -2.32589152E+004 -1.06546803E+000 2.47737943E-002 6329.68  <-- SCF
233  -2.32614940E+004 -1.21732577E+000 7.16327045E-002 6358.63  <-- SCF
234  -2.32606189E+004 -1.18690364E+000  -2.43067226E-002 6386.42  <-- SCF
235  -2.32599342E+004 -1.21215666E+000  -1.90217341E-002 6413.00  <-- SCF
236  -2.32602883E+004 -1.26354910E+000 9.83618249E-003 6439.38  <-- SCF
237  -2.32603040E+004 -1.33911669E+000 4.38241393E-004 6466.33  <-- SCF
238  -2.32612775E+004 -1.34305165E+000 2.70417103E-002 6491.72  <-- SCF
239  -2.32613329E+004 -1.33421876E+000 1.53758462E-003 6520.19  <-- SCF
240  -2.32613327E+004 -1.29360883E+000  -6.22400951E-006 6546.71  <-- SCF
241  -2.32614755E+004 -1.29058035E+000 3.96640035E-003 6574.27  <-- SCF
242  -2.32615049E+004 -1.28580716E+000 8.17594586E-004 6599.84  <-- SCF
243  -2.32616116E+004 -1.26486905E+000 2.96522988E-003 6626.81  <-- SCF
244  -2.32612180E+004 -1.29565908E+000  -1.09347570E-002 6653.52  <-- SCF
245  -2.32610858E+004 -1.34603068E+000  -3.67261895E-003 6678.29  <-- SCF
246  -2.32615237E+004 -1.35394008E+000 1.21650467E-002 6704.92  <-- SCF
247  -2.32614368E+004 -1.47091025E+000  -2.41388778E-003 6731.49  <-- SCF
248  -2.32585263E+004 -1.17809144E+000  -8.08486440E-002 6758.74  <-- SCF
249  -2.32610785E+004 -1.44752893E+000 7.08962631E-002 6787.54  <-- SCF
250  -2.32608309E+004 -1.44255278E+000  -6.87846141E-003 6813.06  <-- SCF
251  -2.32603782E+004 -1.40509172E+000  -1.25753780E-002 6840.69  <-- SCF
252  -2.32598820E+004 -1.39363627E+000  -1.37818252E-002 6868.12  <-- SCF
253  -2.32599161E+004 -1.40099152E+000 9.47339263E-004 6896.12  <-- SCF
254  -2.32601308E+004 -1.45447719E+000 5.96130006E-003 6922.98  <-- SCF
255  -2.32599980E+004 -1.48460434E+000  -3.68842695E-003 6946.94  <-- SCF
256  -2.32606222E+004 -1.46862924E+000 1.73400443E-002 6973.31  <-- SCF
257  -2.32605370E+004 -1.27999446E+000  -2.36688205E-003 7001.08  <-- SCF
258  -2.32602328E+004 -1.21257635E+000  -8.45118395E-003 7028.86  <-- SCF
259  -2.32602526E+004 -1.29197369E+000 5.51263292E-004 7057.11  <-- SCF
260  -2.32594784E+004 -1.38641068E+000  -2.15047002E-002 7086.61  <-- SCF
261  -2.32574239E+004 -1.31176257E+000  -5.70702450E-002 7114.41  <-- SCF
262  -2.32574670E+004 -1.26873778E+000 1.19771685E-003 7142.74  <-- SCF
263  -2.32575118E+004 -1.21689932E+000 1.24285762E-003 7170.02  <-- SCF
264  -2.32619118E+004 -1.30963776E+000 1.22222108E-001 7196.84  <-- SCF
265  -2.32620929E+004 -1.31640925E+000 5.03134330E-003 7224.00  <-- SCF
266  -2.32617928E+004 -1.15802172E+000  -8.33699350E-003 7252.25  <-- SCF
267  -2.32619838E+004 -1.21400145E+000 5.30750057E-003 7277.01  <-- SCF
268  -2.32622664E+004 -1.25527615E+000 7.84783372E-003 7306.07  <-- SCF
269  -2.32620567E+004 -1.24121552E+000  -5.82462791E-003 7335.31  <-- SCF
270  -2.32627450E+004 -1.25912846E+000 1.91196910E-002 7361.30  <-- SCF
271  -2.32620971E+004 -1.24677563E+000  -1.79960724E-002 7389.67  <-- SCF
272  -2.32617660E+004 -1.24304550E+000  -9.19836013E-003 7417.60  <-- SCF
273  -2.32616791E+004 -1.27420091E+000  -2.41224836E-003 7442.34  <-- SCF
274  -2.32614266E+004 -1.26471460E+000  -7.01567393E-003 7468.97  <-- SCF
275  -2.32612868E+004 -1.24521001E+000  -3.88159206E-003 7495.63  <-- SCF
276  -2.32613216E+004 -1.25153763E+000 9.64472356E-004 7523.43  <-- SCF
277  -2.32612738E+004 -1.25847750E+000  -1.32747104E-003 7549.57  <-- SCF
278  -2.32615421E+004 -1.27749417E+000 7.45348257E-003 7573.80  <-- SCF
279  -2.32614566E+004 -1.27553697E+000  -2.37440839E-003 7600.48  <-- SCF
280  -2.32614771E+004 -1.29897443E+000 5.69785852E-004 7626.48  <-- SCF
281  -2.32612744E+004 -1.29472793E+000  -5.63132822E-003 7653.30  <-- SCF
282  -2.32607092E+004 -1.24832011E+000  -1.57007380E-002 7680.19  <-- SCF
283  -2.32601721E+004 -1.22206647E+000  -1.49188477E-002 7707.34  <-- SCF
284  -2.32595521E+004 -1.20325239E+000  -1.72228680E-002 7733.16  <-- SCF
285  -2.32597005E+004 -1.20452225E+000 4.12216264E-003 7761.00  <-- SCF
286  -2.32612330E+004 -1.19822096E+000 4.25698683E-002 7785.14  <-- SCF
287  -2.32609036E+004 -1.20577202E+000  -9.14906007E-003 7812.83  <-- SCF
288  -2.32607231E+004 -1.21167910E+000  -5.01510914E-003 7838.63  <-- SCF
289  -2.32606007E+004 -1.19956960E+000  -3.39808883E-003 7864.67  <-- SCF
290  -2.32588410E+004 -1.09843699E+000  -4.88812959E-002 7890.98  <-- SCF
291  -2.32614942E+004 -1.56655305E+000 7.36992267E-002 7921.48  <-- SCF
292  -2.32588952E+004 -1.07079013E+000  -7.21948670E-002 7950.45  <-- SCF
293  -2.32585330E+004 -1.22389854E+000  -1.00593823E-002 7978.89  <-- SCF
294  -2.32602085E+004 -1.20825250E+000 4.65394155E-002 8006.27  <-- SCF
295  -2.32606569E+004 -1.19780649E+000 1.24571129E-002 8034.68  <-- SCF
296  -2.32610103E+004 -1.17040778E+000 9.81719503E-003 8060.76  <-- SCF
297  -2.32617092E+004 -1.25896880E+000 1.94135514E-002 8088.00  <-- SCF
298  -2.32618637E+004 -1.36039712E+000 4.29113265E-003 8111.88  <-- SCF
299  -2.32615096E+004 -1.25109107E+000  -9.83581727E-003 8138.21  <-- SCF
300  -2.32613228E+004 -1.27706268E+000  -5.19037553E-003 8165.17  <-- SCF
301  -2.32611998E+004 -1.22894874E+000  -3.41613017E-003 8192.30  <-- SCF
302  -2.32612837E+004 -1.29935039E+000 2.33273169E-003 8218.93  <-- SCF
303  -2.32609197E+004 -1.25298925E+000  -1.01115063E-002 8245.92  <-- SCF
304  -2.32608624E+004 -1.25294675E+000  -1.59318070E-003 8273.09  <-- SCF
305  -2.32607604E+004 -1.24697332E+000  -2.83337526E-003 8300.78  <-- SCF
306  -2.32607932E+004 -1.26044218E+000 9.10695548E-004 8324.62  <-- SCF
307  -2.32608069E+004 -1.23224445E+000 3.82891061E-004 8353.00  <-- SCF
308  -2.32607981E+004 -1.19124197E+000  -2.46963091E-004 8381.20  <-- SCF
309  -2.32610458E+004 -1.15079936E+000 6.88261921E-003 8408.98  <-- SCF
310  -2.32610094E+004 -1.21115377E+000  -1.01208186E-003 8433.16  <-- SCF
311  -2.32609365E+004 -1.20259209E+000  -2.02389202E-003 8461.54  <-- SCF
312  -2.32608055E+004 -1.17644338E+000  -3.63949662E-003 8489.33  <-- SCF
313  -2.32605570E+004 -1.12209923E+000  -6.90264365E-003 8516.73  <-- SCF
314  -2.32597527E+004 -1.14410328E+000  -2.23411302E-002 8543.80  <-- SCF
315  -2.32595579E+004 -1.15029643E+000  -5.41112664E-003 8570.07  <-- SCF
316  -2.32592539E+004 -1.13415217E+000  -8.44434283E-003 8597.25  <-- SCF
317  -2.32588130E+004 -1.10720774E+000  -1.22475419E-002 8623.72  <-- SCF
318  -2.32585820E+004 -1.09603224E+000  -6.41870581E-003 8650.41  <-- SCF
319  -2.32577519E+004 -1.27972130E+000  -2.30579704E-002 8679.16  <-- SCF
320  -2.32590777E+004 -1.06089221E+000 3.68299647E-002 8707.45  <-- SCF
321  -2.32596531E+004 -1.12117020E+000 1.59818120E-002 8733.98  <-- SCF
322  -2.32600706E+004 -1.19724381E+000 1.15960573E-002 8760.42  <-- SCF
323  -2.32600376E+004 -1.17954785E+000  -9.14989323E-004 8784.17  <-- SCF
324  -2.32602136E+004 -1.17685323E+000 4.88790252E-003 8811.56  <-- SCF
325  -2.32602252E+004 -1.18411216E+000 3.23856529E-004 8838.83  <-- SCF
326  -2.32601837E+004 -1.18516499E+000  -1.15283097E-003 8866.49  <-- SCF
327  -2.32602082E+004 -1.20299429E+000 6.79991159E-004 8893.15  <-- SCF
328  -2.32602617E+004 -1.21512232E+000 1.48670745E-003 8919.42  <-- SCF
329  -2.32602168E+004 -1.22298964E+000  -1.24898682E-003 8944.60  <-- SCF
330  -2.32601581E+004 -1.20139572E+000  -1.63115108E-003 8970.21  <-- SCF
331  -2.32600090E+004 -1.18932697E+000  -4.13961505E-003 8995.72  <-- SCF
332  -2.32600941E+004 -1.16957498E+000 2.36298283E-003 9018.76  <-- SCF
333  -2.32583333E+004 -1.16984595E+000  -4.89103745E-002 9049.48  <-- SCF
334  -2.32592409E+004 -1.13573438E+000 2.52113604E-002 9077.40  <-- SCF
335  -2.32583496E+004 -1.11126226E+000  -2.47592677E-002 9105.45  <-- SCF
336  -2.32575191E+004 -9.86137799E-001  -2.30684258E-002 9133.09  <-- SCF
337  -2.32593213E+004 -1.01673022E+000 5.00593758E-002 9160.13  <-- SCF
338  -2.32592839E+004 -1.06369054E+000  -1.03822874E-003 9186.43  <-- SCF
339  -2.32592120E+004 -1.09156120E+000  -1.99598608E-003 9211.14  <-- SCF
340  -2.32590755E+004 -1.10205313E+000  -3.79222293E-003 9238.75  <-- SCF
341  -2.32589612E+004 -1.12835884E+000  -3.17482652E-003 9263.73  <-- SCF
342  -2.32589621E+004 -1.10154128E+000 2.39534893E-005 9289.36  <-- SCF
343  -2.32593347E+004 -1.08152596E+000 1.03511931E-002 9316.13  <-- SCF
344  -2.32585361E+004 -1.03586877E+000  -2.21832718E-002 9343.24  <-- SCF
345  -2.32584590E+004 -1.01414172E+000  -2.14322384E-003 9367.16  <-- SCF
346  -2.32585831E+004 -1.01185441E+000 3.44835822E-003 9393.54  <-- SCF
347  -2.32586494E+004 -1.00722619E+000 1.84045672E-003 9420.65  <-- SCF
348  -2.32586953E+004 -1.01247303E+000 1.27480573E-003 9445.64  <-- SCF
349  -2.32589540E+004 -1.01521145E+000 7.18577813E-003 9469.39  <-- SCF
350  -2.32589962E+004 -1.01928052E+000 1.17260458E-003 9496.59  <-- SCF
351  -2.32591376E+004 -1.03914177E+000 3.92761429E-003 9519.91  <-- SCF
352  -2.32595358E+004 -1.02660297E+000 1.10618800E-002 9545.47  <-- SCF
353  -2.32598613E+004 -1.01761533E+000 9.04138268E-003 9572.92  <-- SCF
354  -2.32595472E+004 -1.06508129E+000  -8.72537433E-003 9598.27  <-- SCF
355  -2.32594130E+004 -1.11957113E+000  -3.72542737E-003 9624.45  <-- SCF
356  -2.32596811E+004 -1.15236269E+000 7.44652038E-003 9652.36  <-- SCF
357  -2.32603456E+004 -1.28038710E+000 1.84580574E-002 9680.05  <-- SCF
358  -2.32590350E+004 -1.16188863E+000  -3.64070720E-002 9704.56  <-- SCF
359  -2.32597433E+004 -9.70044451E-001 1.96750256E-002 9731.79  <-- SCF
360  -2.32592378E+004 -1.00389128E+000  -1.40414849E-002 9758.60  <-- SCF
361  -2.32592622E+004 -1.03599714E+000 6.79745845E-004 9786.91  <-- SCF
362  -2.32595637E+004 -1.06535897E+000 8.37260267E-003 9811.81  <-- SCF
363  -2.32594989E+004 -1.04569092E+000  -1.79733391E-003 9838.20  <-- SCF
364  -2.32589264E+004 -1.03520014E+000  -1.59043475E-002 9863.88  <-- SCF
365  -2.32587019E+004 -1.03016655E+000  -6.23474799E-003 9890.90  <-- SCF
366  -2.32587252E+004 -1.02687630E+000 6.47010724E-004 9916.56  <-- SCF
367  -2.32586831E+004 -1.02793073E+000  -1.17105497E-003 9942.05  <-- SCF
368  -2.32585401E+004 -1.02188425E+000  -3.97182777E-003 9967.06  <-- SCF
369  -2.32585437E+004 -1.01628529E+000 9.91899959E-005 9994.03  <-- SCF
370  -2.32585526E+004 -1.01672829E+000 2.48698100E-004 10019.82  <-- SCF
371  -2.32584877E+004 -1.01069972E+000  -1.80376189E-003 10045.23  <-- SCF
372  -2.32584634E+004 -1.00783857E+000  -6.73547739E-004 10070.71  <-- SCF
373  -2.32584177E+004 -1.00533643E+000  -1.26983016E-003 10093.39  <-- SCF
374  -2.32585213E+004 -1.03901315E+000 2.87647722E-003 10119.96  <-- SCF
375  -2.32586644E+004 -1.06517706E+000 3.97706805E-003 10146.90  <-- SCF
376  -2.32589380E+004 -1.14455969E+000 7.59891051E-003 10172.15  <-- SCF
377  -2.32590337E+004 -1.12151584E+000 2.65791534E-003 10197.85  <-- SCF
378  -2.32590542E+004 -1.22345654E+000 5.68789136E-004 10225.76  <-- SCF
379  -2.32583138E+004 -1.05638690E+000  -2.05661166E-002 10251.71  <-- SCF
380  -2.32586975E+004 -1.02639168E+000 1.06580042E-002 10278.42  <-- SCF
381  -2.32585515E+004 -9.88405381E-001  -4.05397255E-003 10306.41  <-- SCF
382  -2.32590283E+004 -9.50262676E-001 1.32433532E-002 10331.56  <-- SCF
383  -2.32563564E+004 -8.53501095E-001  -7.42181606E-002 10356.16  <-- SCF
384  -2.32597509E+004 -1.18981806E+000 9.42914116E-002 10385.44  <-- SCF
385  -2.32599540E+004 -8.76140298E-001 5.63966670E-003 10411.57  <-- SCF
386  -2.32601813E+004 -9.27127448E-001 6.31383260E-003 10440.46  <-- SCF
387  -2.32604716E+004 -9.91989722E-001 8.06527960E-003 10467.68  <-- SCF
388  -2.32608007E+004 -1.05428204E+000 9.14076117E-003 10495.42  <-- SCF
389  -2.32605981E+004 -1.07082673E+000  -5.62626435E-003 10520.38  <-- SCF
390  -2.32609069E+004 -1.08242856E+000 8.57797979E-003 10547.87  <-- SCF
391  -2.32608702E+004 -1.07572755E+000  -1.01906429E-003 10577.02  <-- SCF
392  -2.32609069E+004 -1.07245347E+000 1.01792776E-003 10602.72  <-- SCF
393  -2.32608248E+004 -1.08428569E+000  -2.28109514E-003 10627.79  <-- SCF
394  -2.32608317E+004 -1.12214529E+000 1.92756546E-004 10654.06  <-- SCF
395  -2.32610718E+004 -1.15587151E+000 6.67014840E-003 10679.75  <-- SCF
396  -2.32610145E+004 -1.14457261E+000  -1.59258197E-003 10705.58  <-- SCF
397  -2.32615599E+004 -8.55035480E-001 1.51499888E-002 10733.17  <-- SCF
398  -2.32606420E+004 -1.00722314E+000  -2.54973597E-002 10761.99  <-- SCF
399  -2.32607017E+004 -1.05624983E+000 1.65745463E-003 10790.87  <-- SCF
400  -2.32607908E+004 -1.08239832E+000 2.47666935E-003 10816.61  <-- SCF
401  -2.32603507E+004 -1.12539318E+000  -1.22254719E-002 10841.06  <-- SCF
402  -2.32602631E+004 -1.15609710E+000  -2.43340349E-003 10868.75  <-- SCF
403  -2.32616597E+004 -1.23300915E+000 3.87936523E-002 10894.36  <-- SCF
404  -2.32595259E+004 -1.07246864E+000  -5.92711425E-002 10921.24  <-- SCF
405  -2.32585859E+004 -1.11229242E+000  -2.61110821E-002 10948.13  <-- SCF
406  -2.32583653E+004 -1.10732491E+000  -6.12961234E-003 10976.31  <-- SCF
407  -2.32582808E+004 -1.10924117E+000  -2.34486833E-003 11002.39  <-- SCF
408  -2.32582350E+004 -1.10560052E+000  -1.27282530E-003 11029.63  <-- SCF
409  -2.32579869E+004 -1.10022201E+000  -6.89311032E-003 11054.20  <-- SCF
410  -2.32581905E+004 -1.11788770E+000 5.65677910E-003 11080.50  <-- SCF
411  -2.32584063E+004 -1.12278150E+000 5.99538268E-003 11105.56  <-- SCF
412  -2.32578546E+004 -1.10307123E+000  -1.53262231E-002 11132.56  <-- SCF
413  -2.32581157E+004 -1.10067688E+000 7.25160406E-003 11158.11  <-- SCF
414  -2.32574508E+004 -1.09592069E+000  -1.84668730E-002 11182.81  <-- SCF
415  -2.32577848E+004 -1.11325405E+000 9.27568484E-003 11209.01  <-- SCF
416  -2.32583219E+004 -1.12727737E+000 1.49213374E-002 11235.36  <-- SCF
417  -2.32583635E+004 -1.12778064E+000 1.15496879E-003 11262.59  <-- SCF
418  -2.32581822E+004 -1.11802170E+000  -5.03708057E-003 11288.45  <-- SCF
419  -2.32580986E+004 -1.10058161E+000  -2.32268611E-003 11314.64  <-- SCF
420  -2.32578900E+004 -1.10194175E+000  -5.79486751E-003 11341.10  <-- SCF
421  -2.32576980E+004 -1.11741405E+000  -5.33289343E-003 11368.43  <-- SCF
422  -2.32577119E+004 -1.09295519E+000 3.87764212E-004 11396.26  <-- SCF
423  -2.32539005E+004 -9.01495139E-001  -1.05873846E-001 11421.63  <-- SCF
424  -2.32494758E+004 -1.12106553E+000  -1.22907305E-001 11452.02  <-- SCF
425  -2.32542983E+004 -9.07542660E-001 1.33959400E-001 11478.97  <-- SCF
426  -2.32594710E+004 -8.88006341E-001 1.43685353E-001 11504.96  <-- SCF
427  -2.32597836E+004 -9.43331905E-001 8.68194543E-003 11534.26  <-- SCF
428  -2.32609742E+004 -9.93840687E-001 3.30725437E-002 11562.70  <-- SCF
429  -2.32618075E+004 -1.03396808E+000 2.31489786E-002 11590.50  <-- SCF
430  -2.32618085E+004 -1.02114697E+000 2.59450299E-005 11619.11  <-- SCF
431  -2.32620788E+004 -1.01989555E+000 7.50892655E-003 11646.18  <-- SCF
432  -2.32621859E+004 -1.04720768E+000 2.97527752E-003 11671.92  <-- SCF
433  -2.32620018E+004 -1.09528344E+000  -5.11429796E-003 11698.25  <-- SCF
434  -2.32615913E+004 -1.11409164E+000  -1.14032300E-002 11723.79  <-- SCF
435  -2.32618563E+004 -1.13803990E+000 7.36185917E-003 11747.50  <-- SCF
436  -2.32623827E+004 -1.09513282E+000 1.46223817E-002 11773.21  <-- SCF
437  -2.32623986E+004 -1.03074605E+000 4.41081248E-004 11797.83  <-- SCF
438  -2.32612823E+004 -1.06276148E+000  -3.10086991E-002 11824.49  <-- SCF
439  -2.32610283E+004 -1.08082857E+000  -7.05469803E-003 11853.41  <-- SCF
440  -2.32609278E+004 -1.07627290E+000  -2.79238428E-003 11880.54  <-- SCF
441  -2.32606372E+004 -1.07407212E+000  -8.07233978E-003 11907.67  <-- SCF
442  -2.32604455E+004 -1.06607103E+000  -5.32523506E-003 11935.12  <-- SCF
443  -2.32604078E+004 -1.06457424E+000  -1.04715204E-003 11961.06  <-- SCF
444  -2.32606543E+004 -1.06627593E+000 6.84732891E-003 11986.17  <-- SCF
445  -2.32604589E+004 -1.05747135E+000  -5.42753036E-003 12012.48  <-- SCF
446  -2.32605168E+004 -1.04963335E+000 1.60995380E-003 12038.25  <-- SCF
447  -2.32605977E+004 -1.04933732E+000 2.24600274E-003 12063.82  <-- SCF
448  -2.32605467E+004 -1.04761982E+000  -1.41722410E-003 12089.69  <-- SCF
449  -2.32606183E+004 -1.05113832E+000 1.99022912E-003 12115.19  <-- SCF
450  -2.32606811E+004 -1.05317459E+000 1.74364516E-003 12141.71  <-- SCF
451  -2.32605842E+004 -1.03449840E+000  -2.69143283E-003 12164.85  <-- SCF
452  -2.32604490E+004 -9.68370594E-001  -3.75602326E-003 12191.96  <-- SCF
453  -2.32611803E+004 -1.32583798E+000 2.03140184E-002 12221.37  <-- SCF
454  -2.32582783E+004 -8.15217839E-001  -8.06121945E-002 12246.34  <-- SCF
455  -2.32603392E+004 -9.50649699E-001 5.72483138E-002 12272.83  <-- SCF
456  -2.32598072E+004 -9.52382180E-001  -1.47780264E-002 12296.87  <-- SCF
457  -2.32604058E+004 -9.50534889E-001 1.66290056E-002 12323.24  <-- SCF
458  -2.32586649E+004 -1.02605387E+000  -4.83586505E-002 12352.33  <-- SCF
459  -2.32581193E+004 -7.07206255E-001  -1.51556588E-002 12382.49  <-- SCF
460  -2.32591926E+004 -8.23745606E-001 2.98139896E-002 12410.18  <-- SCF
461  -2.32611698E+004 -8.72476469E-001 5.49225469E-002 12438.07  <-- SCF
462  -2.32615358E+004 -9.30684460E-001 1.01663220E-002 12465.70  <-- SCF
463  -2.32614244E+004 -9.03087814E-001  -3.09552388E-003 12491.59  <-- SCF
464  -2.32613308E+004 -9.02927649E-001  -2.60014526E-003 12516.15  <-- SCF
465  -2.32612855E+004 -9.12645912E-001  -1.25783327E-003 12543.51  <-- SCF
466  -2.32611820E+004 -9.12549906E-001  -2.87565351E-003 12569.22  <-- SCF
467  -2.32611146E+004 -9.22546287E-001  -1.87145034E-003 12594.88  <-- SCF
468  -2.32611122E+004 -9.33567248E-001  -6.68639220E-005 12621.12  <-- SCF
469  -2.32611659E+004 -9.50766575E-001 1.49188503E-003 12648.39  <-- SCF
470  -2.32610702E+004 -9.82428136E-001  -2.65720107E-003 12674.71  <-- SCF
471  -2.32610851E+004 -9.98155352E-001 4.11823089E-004 12701.63  <-- SCF
472  -2.32611382E+004 -9.91558547E-001 1.47703626E-003 12728.29  <-- SCF
473  -2.32612528E+004 -9.83361028E-001 3.18252287E-003 12753.88  <-- SCF
474  -2.32618931E+004 -1.01516416E+000 1.77865293E-002 12780.23  <-- SCF
475  -2.32612208E+004 -1.00355389E+000  -1.86767715E-002 12805.97  <-- SCF
476  -2.32613937E+004 -1.01008850E+000 4.80471162E-003 12832.39  <-- SCF
477  -2.32615882E+004 -1.00288493E+000 5.40217679E-003 12858.77  <-- SCF
478  -2.32619410E+004 -9.87671355E-001 9.79981831E-003 12883.34  <-- SCF
479  -2.32620670E+004 -9.41459945E-001 3.50108383E-003 12909.60  <-- SCF
480  -2.32615146E+004 -9.27585101E-001  -1.53454227E-002 12935.93  <-- SCF
481  -2.32608290E+004 -9.54458514E-001  -1.90438355E-002 12962.47  <-- SCF
482  -2.32603327E+004 -9.52630763E-001  -1.37868662E-002 12988.78  <-- SCF
483  -2.32602742E+004 -9.38329035E-001  -1.62377901E-003 13017.10  <-- SCF
484  -2.32605386E+004 -9.33355983E-001 7.34196469E-003 13042.63  <-- SCF
485  -2.32605380E+004 -9.45146850E-001  -1.57375133E-005 13069.51  <-- SCF
486  -2.32605111E+004 -9.37003470E-001  -7.47252020E-004 13093.79  <-- SCF
487  -2.32603180E+004 -9.34340337E-001  -5.36262922E-003 13117.95  <-- SCF
488  -2.32602954E+004 -9.37665090E-001  -6.28907142E-004 13142.65  <-- SCF
489  -2.32601862E+004 -9.35941668E-001  -3.03280257E-003 13166.33  <-- SCF
490  -2.32601890E+004 -9.39846043E-001 7.61972500E-005 13190.77  <-- SCF
491  -2.32602861E+004 -9.46323246E-001 2.69898915E-003 13216.89  <-- SCF
492  -2.32602374E+004 -9.40851401E-001  -1.35199021E-003 13241.55  <-- SCF
493  -2.32604494E+004 -9.54864133E-001 5.88685983E-003 13268.28  <-- SCF
494  -2.32602153E+004 -8.80973439E-001  -6.50275734E-003 13296.28  <-- SCF
495  -2.32595700E+004 -8.04659294E-001  -1.79238927E-002 13321.58  <-- SCF
496  -2.32588834E+004 -8.96866008E-001  -1.90723793E-002 13349.55  <-- SCF
497  -2.32585981E+004 -9.26738577E-001  -7.92502447E-003 13377.91  <-- SCF
498  -2.32583445E+004 -9.29103552E-001  -7.04546190E-003 13404.64  <-- SCF
499  -2.32581725E+004 -9.32922620E-001  -4.77785915E-003 13429.95  <-- SCF
500  -2.32594665E+004 -8.66463886E-001 3.59463809E-002 13457.54  <-- SCF
501  -2.32616534E+004 -1.20956767E+000 6.07451694E-002 13484.27  <-- SCF
502  -2.32583944E+004 -9.45153557E-001  -9.05268993E-002 13510.00  <-- SCF
503  -2.32595773E+004 -1.05022350E+000 3.28578315E-002 13537.30  <-- SCF
504  -2.32590737E+004 -1.00639425E+000  -1.39890389E-002 13565.85  <-- SCF
505  -2.32587398E+004 -8.53032631E-001  -9.27434248E-003 13593.65  <-- SCF
506  -2.32602846E+004 -8.81970226E-001 4.29100673E-002 13619.98  <-- SCF
507  -2.32614838E+004 -9.77536370E-001 3.33111306E-002 13644.97  <-- SCF
508  -2.32612927E+004 -9.70799455E-001  -5.30843123E-003 13671.33  <-- SCF
509  -2.32612737E+004 -9.63770714E-001  -5.25722230E-004 13698.45  <-- SCF
510  -2.32612804E+004 -9.60715229E-001 1.86627868E-004 13720.46  <-- SCF
511  -2.32612509E+004 -9.67846783E-001  -8.20189919E-004 13744.76  <-- SCF
512  -2.32610767E+004 -1.01795081E+000  -4.84046300E-003 13771.63  <-- SCF
513  -2.32611583E+004 -1.00253260E+000 2.26744924E-003 13796.79  <-- SCF
514  -2.32615432E+004 -9.94807559E-001 1.06920864E-002 13823.09  <-- SCF
515  -2.32617082E+004 -9.52664765E-001 4.58394521E-003 13848.82  <-- SCF
516  -2.32612945E+004 -9.72799373E-001  -1.14927804E-002 13874.90  <-- SCF
517  -2.32600455E+004 -9.72623651E-001  -3.46931055E-002 13901.00  <-- SCF
518  -2.32595749E+004 -8.61448520E-001  -1.30745124E-002 13929.27  <-- SCF
519  -2.32600284E+004 -8.16947912E-001 1.25986565E-002 13955.27  <-- SCF
520  -2.32606608E+004 -8.54619760E-001 1.75670213E-002 13979.58  <-- SCF
521  -2.32610618E+004 -9.08747619E-001 1.11372272E-002 14005.85  <-- SCF
522  -2.32602707E+004 -8.88976278E-001  -2.19739677E-002 14032.40  <-- SCF
523  -2.32608893E+004 -8.24451531E-001 1.71829496E-002 14058.98  <-- SCF
524  -2.32607255E+004 -7.95086416E-001  -4.55064539E-003 14087.05  <-- SCF
525  -2.32606896E+004 -7.96794629E-001  -9.95305337E-004 14116.36  <-- SCF
526  -2.32606226E+004 -8.04101100E-001  -1.86086774E-003 14141.66  <-- SCF
527  -2.32605469E+004 -8.00889163E-001  -2.10301064E-003 14167.64  <-- SCF
528  -2.32606204E+004 -8.06651406E-001 2.03980080E-003 14192.38  <-- SCF
529  -2.32605927E+004 -7.94229629E-001  -7.68609158E-004 14217.74  <-- SCF
530  -2.32606496E+004 -8.07128095E-001 1.58165418E-003 14242.28  <-- SCF
531  -2.32605749E+004 -8.09488676E-001  -2.07445810E-003 14265.93  <-- SCF
532  -2.32604776E+004 -8.02727135E-001  -2.70417464E-003 14291.95  <-- SCF
533  -2.32602411E+004 -8.06012960E-001  -6.57040174E-003 14317.44  <-- SCF
534  -2.32603224E+004 -8.24903318E-001 2.25810267E-003 14343.76  <-- SCF
535  -2.32600914E+004 -8.89134104E-001  -6.41621694E-003 14371.79  <-- SCF
536  -2.32605147E+004 -8.81320932E-001 1.17578086E-002 14400.94  <-- SCF
537  -2.32592929E+004 -8.43735846E-001  -3.39362102E-002 14428.78  <-- SCF
538  -2.32590072E+004 -8.50374880E-001  -7.93875818E-003 14457.02  <-- SCF
539  -2.32590409E+004 -8.20304643E-001 9.38237888E-004 14484.83  <-- SCF
540  -2.32590253E+004 -7.46753475E-001  -4.33972027E-004 14510.07  <-- SCF
541  -2.32601812E+004 -8.15120945E-001 3.21079728E-002 14533.44  <-- SCF
542  -2.32617493E+004 -9.81423076E-001 4.35588560E-002 14559.76  <-- SCF
543  -2.32596908E+004 -7.82480746E-001  -5.71802539E-002 14586.00  <-- SCF
544  -2.32603449E+004 -8.18717200E-001 1.81678472E-002 14613.00  <-- SCF
545  -2.32606308E+004 -8.89835794E-001 7.94226442E-003 14636.48  <-- SCF
546  -2.32609635E+004 -8.12171111E-001 9.24194109E-003 14662.63  <-- SCF
547  -2.32602861E+004 -9.13933132E-001  -1.88172764E-002 14689.15  <-- SCF
548  -2.32610823E+004 -9.23009545E-001 2.21165681E-002 14713.64  <-- SCF
549  -2.32613180E+004 -8.89778318E-001 6.54697509E-003 14740.21  <-- SCF
550  -2.32608295E+004 -9.10653579E-001  -1.35683131E-002 14767.73  <-- SCF
551  -2.32606576E+004 -9.32754981E-001  -4.77551991E-003 14792.64  <-- SCF
552  -2.32606902E+004 -9.36763506E-001 9.06521613E-004 14818.52  <-- SCF
553  -2.32605610E+004 -9.11264062E-001  -3.59046076E-003 14844.54  <-- SCF
554  -2.32604359E+004 -9.14787470E-001  -3.47390336E-003 14870.67  <-- SCF
555  -2.32603271E+004 -9.02255122E-001  -3.02246163E-003 14896.21  <-- SCF
556  -2.32604472E+004 -8.81930998E-001 3.33750055E-003 14923.23  <-- SCF
557  -2.32606082E+004 -9.08588954E-001 4.47237969E-003 14949.09  <-- SCF
558  -2.32605444E+004 -9.38452364E-001  -1.77369953E-003 14976.11  <-- SCF
559  -2.32603505E+004 -9.06057837E-001  -5.38524728E-003 15001.71  <-- SCF
560  -2.32602987E+004 -8.94541741E-001  -1.43889673E-003 15028.01  <-- SCF
561  -2.32602219E+004 -8.78568821E-001  -2.13380894E-003 15052.54  <-- SCF
562  -2.32602674E+004 -8.67866760E-001 1.26345693E-003 15077.76  <-- SCF
563  -2.32616362E+004 -9.32631553E-001 3.80229287E-002 15107.34  <-- SCF
564  -2.32587471E+004 -7.86693804E-001  -8.02538936E-002 15134.03  <-- SCF
565  -2.32587510E+004 -9.52821817E-001 1.08733138E-004 15161.64  <-- SCF
566  -2.32519382E+004 -7.35092740E-001  -1.89244010E-001 15188.79  <-- SCF
567  -2.32589519E+004 -7.96475214E-001 1.94823939E-001 15216.59  <-- SCF
568  -2.32583348E+004 -8.47327666E-001  -1.71403801E-002 15243.61  <-- SCF
569  -2.32585770E+004 -8.16070878E-001 6.72776938E-003 15269.27  <-- SCF
570  -2.32581340E+004 -8.71971891E-001  -1.23066510E-002 15294.09  <-- SCF
571  -2.32594195E+004 -8.44133436E-001 3.57079179E-002 15319.42  <-- SCF
572  -2.32610288E+004 -8.04756411E-001 4.47040516E-002 15345.35  <-- SCF
573  -2.32601563E+004 -9.35736270E-001  -2.42364815E-002 15370.15  <-- SCF
574  -2.32601076E+004 -9.10397560E-001  -1.35353265E-003 15396.35  <-- SCF
575  -2.32605566E+004 -8.14394031E-001 1.24724893E-002 15422.87  <-- SCF
576  -2.32604619E+004 -8.20396840E-001  -2.63112443E-003 15448.48  <-- SCF
577  -2.32608318E+004 -8.54614109E-001 1.02767622E-002 15474.71  <-- SCF
578  -2.32607403E+004 -8.64537868E-001  -2.54298373E-003 15501.73  <-- SCF
579  -2.32607488E+004 -8.69169204E-001 2.38114886E-004 15527.06  <-- SCF
580  -2.32606872E+004 -8.62698111E-001  -1.71260545E-003 15552.00  <-- SCF
581  -2.32606580E+004 -8.59449358E-001  -8.09935699E-004 15573.10  <-- SCF
582  -2.32605568E+004 -8.57181188E-001  -2.81178656E-003 15597.63  <-- SCF
583  -2.32605970E+004 -8.61432622E-001 1.11559982E-003 15624.47  <-- SCF
584  -2.32606828E+004 -8.98626873E-001 2.38359421E-003 15651.19  <-- SCF
585  -2.32605216E+004 -9.02654078E-001  -4.47720919E-003 15677.24  <-- SCF
586  -2.32609978E+004 -8.51232414E-001 1.32282335E-002 15703.06  <-- SCF
587  -2.32608455E+004 -8.38572880E-001  -4.22982288E-003 15729.35  <-- SCF
588  -2.32603297E+004 -8.55801323E-001  -1.43287398E-002 15756.32  <-- SCF
589  -2.32602945E+004 -8.91414604E-001  -9.77800830E-004 15782.67  <-- SCF
590  -2.32605360E+004 -9.42809079E-001 6.70841842E-003 15806.54  <-- SCF
591  -2.32603405E+004 -9.32440659E-001  -5.43206930E-003 15831.89  <-- SCF
592  -2.32605257E+004 -8.44728820E-001 5.14498671E-003 15859.01  <-- SCF
593  -2.32599448E+004 -8.75933912E-001  -1.61348655E-002 15885.22  <-- SCF
594  -2.32597805E+004 -8.77805338E-001  -4.56457267E-003 15912.32  <-- SCF
595  -2.32595237E+004 -8.05300879E-001  -7.13195431E-003 15939.76  <-- SCF
596  -2.32593649E+004 -7.63929183E-001  -4.41185040E-003 15967.81  <-- SCF
597  -2.32588112E+004 -7.45810261E-001  -1.53813312E-002 15994.19  <-- SCF
598  -2.32586708E+004 -7.56058267E-001  -3.90098059E-003 16020.32  <-- SCF
599  -2.32587418E+004 -7.77131130E-001 1.97221744E-003 16046.54  <-- SCF
600  -2.32586322E+004 -7.85558091E-001  -3.04210221E-003 16071.41  <-- SCF
601  -2.32585570E+004 -7.81565373E-001  -2.09132447E-003 16098.30  <-- SCF
602  -2.32590944E+004 -7.96738393E-001 1.49288103E-002 16123.33  <-- SCF
603  -2.32593033E+004 -8.14981881E-001 5.80364743E-003 16149.04  <-- SCF
604  -2.32592755E+004 -8.54394595E-001  -7.71458228E-004 16177.10  <-- SCF
605  -2.32596664E+004 -9.10813241E-001 1.08572310E-002 16203.45  <-- SCF
606  -2.32600271E+004 -9.64240973E-001 1.00181977E-002 16230.38  <-- SCF
607  -2.32598469E+004 -8.71102800E-001  -5.00524749E-003 16257.32  <-- SCF
608  -2.32611217E+004 -1.33848690E+000 3.54107480E-002 16287.11  <-- SCF
609  -2.32550449E+004 -7.74573084E-001  -1.68798427E-001 16314.05  <-- SCF
610  -2.32584586E+004 -9.86926975E-001 9.48250950E-002 16340.46  <-- SCF
611  -2.32593270E+004 -1.08164740E+000 2.41227308E-002 16369.36  <-- SCF
612  -2.32581172E+004 -7.82217560E-001  -3.36055807E-002 16396.72  <-- SCF
613  -2.32585065E+004 -7.15312311E-001 1.08113865E-002 16423.35  <-- SCF
614  -2.32608259E+004 -8.39997273E-001 6.44282263E-002 16448.28  <-- SCF
615  -2.32610050E+004 -8.77023368E-001 4.97522189E-003 16477.17  <-- SCF
616  -2.32611643E+004 -9.09364576E-001 4.42485310E-003 16504.88  <-- SCF
617  -2.32613923E+004 -9.21001208E-001 6.33474047E-003 16532.99  <-- SCF
618  -2.32616904E+004 -9.49410385E-001 8.28030721E-003 16561.35  <-- SCF
619  -2.32617342E+004 -9.00379513E-001 1.21655738E-003 16589.21  <-- SCF
620  -2.32611680E+004 -9.02097939E-001  -1.57281132E-002 16616.09  <-- SCF
621  -2.32610826E+004 -9.39457601E-001  -2.37296682E-003 16642.53  <-- SCF
622  -2.32608480E+004 -9.46234615E-001  -6.51615109E-003 16670.44  <-- SCF
623  -2.32607145E+004 -9.40758797E-001  -3.70800948E-003 16696.76  <-- SCF
624  -2.32605930E+004 -9.04190419E-001  -3.37362575E-003 16725.23  <-- SCF
625  -2.32605576E+004 -8.84194559E-001  -9.83996853E-004 16751.64  <-- SCF
626  -2.32606026E+004 -8.93246727E-001 1.24997879E-003 16777.39  <-- SCF
627  -2.32604365E+004 -8.84144822E-001  -4.61450872E-003 16804.71  <-- SCF
628  -2.32605206E+004 -8.79889452E-001 2.33646340E-003 16833.51  <-- SCF
629  -2.32607278E+004 -8.69508806E-001 5.75625381E-003 16858.51  <-- SCF
630  -2.32607101E+004 -8.28284530E-001  -4.91803298E-004 16885.31  <-- SCF
631  -2.32602770E+004 -8.38308973E-001  -1.20325203E-002 16912.35  <-- SCF
632  -2.32600845E+004 -8.55855216E-001  -5.34634575E-003 16940.60  <-- SCF
633  -2.32600078E+004 -8.47862992E-001  -2.13010908E-003 16970.74  <-- SCF
634  -2.32599799E+004 -8.56236373E-001  -7.75216446E-004 16997.40  <-- SCF
635  -2.32599696E+004 -8.51280744E-001  -2.85160917E-004 17022.17  <-- SCF
636  -2.32600039E+004 -8.54358206E-001 9.52462983E-004 17046.78  <-- SCF
637  -2.32602020E+004 -8.72983489E-001 5.50250605E-003 17073.29  <-- SCF
638  -2.32603459E+004 -8.89851219E-001 3.99701608E-003 17097.24  <-- SCF
639  -2.32610584E+004 -9.17231457E-001 1.97920260E-002 17125.13  <-- SCF
640  -2.32611842E+004 -1.00483903E+000 3.49380821E-003 17155.93  <-- SCF
641  -2.32587583E+004 -6.39858496E-001  -6.73853966E-002 17182.50  <-- SCF
642  -2.32598924E+004 -7.07081520E-001 3.15028471E-002 17209.88  <-- SCF
643  -2.32605063E+004 -7.73300285E-001 1.70521020E-002 17238.61  <-- SCF
644  -2.32613299E+004 -8.42248501E-001 2.28780072E-002 17265.55  <-- SCF
645  -2.32611725E+004 -8.69941306E-001  -4.37224514E-003 17292.65  <-- SCF
646  -2.32616593E+004 -8.82742146E-001 1.35228160E-002 17319.79  <-- SCF
647  -2.32616455E+004 -9.18886395E-001  -3.85151112E-004 17344.61  <-- SCF
648  -2.32616275E+004 -9.80925772E-001  -4.99861875E-004 17366.66  <-- SCF
649  -2.32613518E+004 -9.55156066E-001  -7.65780757E-003 17391.85  <-- SCF
650  -2.32611349E+004 -9.45075202E-001  -6.02350879E-003 17417.53  <-- SCF
651  -2.32610823E+004 -9.43432292E-001  -1.46230719E-003 17442.50  <-- SCF
652  -2.32609398E+004 -9.48894604E-001  -3.95704249E-003 17466.70  <-- SCF
653  -2.32610159E+004 -9.45532566E-001 2.11370334E-003 17493.22  <-- SCF
654  -2.32610938E+004 -9.46773398E-001 2.16351925E-003 17517.85  <-- SCF
655  -2.32610894E+004 -9.50924187E-001  -1.21788961E-004 17544.95  <-- SCF
656  -2.32610757E+004 -9.51422545E-001  -3.80487842E-004 17565.17  <-- SCF
657  -2.32610299E+004 -9.53417797E-001  -1.27328365E-003 17588.85  <-- SCF
658  -2.32610670E+004 -9.51053015E-001 1.02935771E-003 17613.20  <-- SCF
659  -2.32605803E+004 -9.30345635E-001  -1.35186024E-002 17640.86  <-- SCF
660  -2.32610665E+004 -7.28520696E-001 1.35070692E-002 17669.31  <-- SCF
661  -2.32608405E+004 -8.71138064E-001  -6.27901586E-003 17696.43  <-- SCF
662  -2.32615613E+004 -8.53000995E-001 2.00213275E-002 17723.51  <-- SCF
663  -2.32614948E+004 -8.14033178E-001  -1.84715749E-003 17748.70  <-- SCF
664  -2.32609333E+004 -7.61455741E-001  -1.55967592E-002 17776.41  <-- SCF
665  -2.32603437E+004 -7.22177172E-001  -1.63777732E-002 17803.60  <-- SCF
666  -2.32598120E+004 -7.35515685E-001  -1.47699037E-002 17829.32  <-- SCF
667  -2.32595748E+004 -7.55505761E-001  -6.58773170E-003 17856.72  <-- SCF
668  -2.32594250E+004 -7.45854587E-001  -4.16282865E-003 17884.08  <-- SCF
669  -2.32611137E+004 -8.62877607E-001 4.69099744E-002 17911.93  <-- SCF
670  -2.32591960E+004 -8.29146776E-001  -5.32689745E-002 17938.37  <-- SCF
671  -2.32595347E+004 -7.91428845E-001 9.40710470E-003 17966.35  <-- SCF
672  -2.32605754E+004 -7.93077825E-001 2.89093870E-002 17993.33  <-- SCF
673  -2.32609052E+004 -8.05217457E-001 9.15978933E-003 18018.79  <-- SCF
674  -2.32608629E+004 -7.98021843E-001  -1.17416329E-003 18044.54  <-- SCF
675  -2.32608281E+004 -7.90606303E-001  -9.66757048E-004 18071.16  <-- SCF
676  -2.32609134E+004 -8.30515191E-001 2.36929733E-003 18097.96  <-- SCF
677  -2.32611727E+004 -8.33666728E-001 7.20362595E-003 18126.47  <-- SCF
678  -2.32614344E+004 -8.15541988E-001 7.26863773E-003 18155.46  <-- SCF
679  -2.32606111E+004 -8.56433690E-001  -2.28689147E-002 18182.96  <-- SCF
680  -2.32609576E+004 -9.14317556E-001 9.62537771E-003 18208.41  <-- SCF
681  -2.32604259E+004 -7.86145549E-001  -1.47703645E-002 18234.75  <-- SCF
682  -2.32610588E+004 -8.36576739E-001 1.75794048E-002 18262.58  <-- SCF
683  -2.32602858E+004 -8.69233922E-001  -2.14708074E-002 18288.65  <-- SCF
684  -2.32606923E+004 -8.57485380E-001 1.12912910E-002 18315.42  <-- SCF
685  -2.32599250E+004 -7.75799091E-001  -2.13136313E-002 18343.60  <-- SCF
686  -2.32606209E+004 -9.22323973E-001 1.93305598E-002 18373.95  <-- SCF
687  -2.32593644E+004 -6.80051118E-001  -3.49034442E-002 18399.80  <-- SCF
688  -2.32606191E+004 -6.54346390E-001 3.48539680E-002 18425.98  <-- SCF
689  -2.32616604E+004 -7.56872515E-001 2.89256991E-002 18452.62  <-- SCF
690  -2.32612769E+004 -7.96204494E-001  -1.06535130E-002 18480.33  <-- SCF
691  -2.32610202E+004 -8.05078742E-001  -7.13052479E-003 18508.30  <-- SCF
692  -2.32610268E+004 -8.09035114E-001 1.82326009E-004 18534.07  <-- SCF
693  -2.32608353E+004 -8.20548354E-001  -5.32042531E-003 18561.53  <-- SCF
694  -2.32607946E+004 -8.30907945E-001  -1.12937569E-003 18587.16  <-- SCF
695  -2.32607141E+004 -8.30620055E-001  -2.23502418E-003 18614.66  <-- SCF
696  -2.32606349E+004 -8.35459469E-001  -2.20000635E-003 18642.35  <-- SCF
697  -2.32603172E+004 -8.36226593E-001  -8.82457580E-003 18670.11  <-- SCF
698  -2.32600690E+004 -8.35141476E-001  -6.89674429E-003 18698.08  <-- SCF
699  -2.32603391E+004 -8.51691121E-001 7.50471738E-003 18722.13  <-- SCF
700  -2.32600772E+004 -8.61307735E-001  -7.27599059E-003 18747.12  <-- SCF
701  -2.32597796E+004 -8.58654168E-001  -8.26767608E-003 18773.68  <-- SCF
702  -2.32579916E+004 -8.58525952E-001  -4.96669294E-002 18800.87  <-- SCF
703  -2.32586599E+004 -8.35014959E-001 1.85658224E-002 18829.40  <-- SCF
704  -2.32590467E+004 -8.46187287E-001 1.07451037E-002 18856.45  <-- SCF
705  -2.32592412E+004 -8.40973720E-001 5.40229249E-003 18883.84  <-- SCF
706  -2.32596473E+004 -8.18678431E-001 1.12810350E-002 18909.58  <-- SCF
707  -2.32602770E+004 -7.87508414E-001 1.74892081E-002 18935.95  <-- SCF
708  -2.32604320E+004 -7.70475483E-001 4.30545258E-003 18962.94  <-- SCF
709  -2.32604005E+004 -7.55630657E-001  -8.74148552E-004 18989.07  <-- SCF
710  -2.32599474E+004 -7.60756987E-001  -1.25863557E-002 19015.24  <-- SCF
711  -2.32596114E+004 -7.70948909E-001  -9.33342484E-003 19039.86  <-- SCF
712  -2.32594996E+004 -7.69358997E-001  -3.10343274E-003 19066.33  <-- SCF
713  -2.32597181E+004 -7.60317718E-001 6.06844064E-003 19092.45  <-- SCF
714  -2.32596764E+004 -7.59227858E-001  -1.15979384E-003 19116.02  <-- SCF
715  -2.32596176E+004 -7.59813603E-001  -1.63105728E-003 19140.21  <-- SCF
716  -2.32595903E+004 -7.71594829E-001  -7.58275633E-004 19165.07  <-- SCF
717  -2.32598610E+004 -8.21707336E-001 7.51858831E-003 19191.70  <-- SCF
718  -2.32603216E+004 -8.31019503E-001 1.27939075E-002 19217.47  <-- SCF
719  -2.32599393E+004 -7.99474188E-001  -1.06186121E-002 19245.48  <-- SCF
720  -2.32596379E+004 -7.99958184E-001  -8.37418374E-003 19273.07  <-- SCF
721  -2.32596671E+004 -7.85268802E-001 8.13014558E-004 19297.07  <-- SCF
722  -2.32611210E+004 -8.77074015E-001 4.03855691E-002 19326.40  <-- SCF
723  -2.32605113E+004 -8.60983112E-001  -1.69371290E-002 19349.55  <-- SCF
724  -2.32584146E+004 -6.76049942E-001  -5.82402207E-002 19377.24  <-- SCF
725  -2.32589494E+004 -7.69364316E-001 1.48545758E-002 19405.01  <-- SCF
726  -2.32584581E+004 -7.95230091E-001  -1.36465353E-002 19432.94  <-- SCF
727  -2.32583772E+004 -7.95470426E-001  -2.24648364E-003 19460.30  <-- SCF
728  -2.32586259E+004 -7.92089635E-001 6.90653263E-003 19484.07  <-- SCF
729  -2.32586181E+004 -7.88883328E-001  -2.14939240E-004 19511.53  <-- SCF
730  -2.32591557E+004 -7.68611929E-001 1.49338276E-002 19534.79  <-- SCF
731  -2.32592337E+004 -7.63127379E-001 2.16456316E-003 19563.48  <-- SCF
732  -2.32576523E+004 -6.04714435E-001  -4.39264907E-002 19590.42  <-- SCF
733  -2.32597120E+004 -7.17611117E-001 5.72120323E-002 19616.03  <-- SCF
734  -2.32597536E+004 -7.26964150E-001 1.15547640E-003 19644.22  <-- SCF
735  -2.32601155E+004 -7.76073976E-001 1.00530367E-002 19670.53  <-- SCF
736  -2.32601549E+004 -8.12279231E-001 1.09511694E-003 19693.83  <-- SCF
737  -2.32602480E+004 -8.21257989E-001 2.58706099E-003 19720.80  <-- SCF
738  -2.32602191E+004 -8.20436733E-001  -8.03180777E-004 19745.33  <-- SCF
739  -2.32603252E+004 -7.51194252E-001 2.94620322E-003 19773.00  <-- SCF
740  -2.32604170E+004 -7.51277218E-001 2.55153088E-003 19798.27  <-- SCF
741  -2.32604639E+004 -7.97720470E-001 1.30335930E-003 19822.55  <-- SCF
742  -2.32608065E+004 -8.56308147E-001 9.51470569E-003 19850.11  <-- SCF
743  -2.32605106E+004 -8.25810033E-001  -8.21958456E-003 19874.04  <-- SCF
744  -2.32604392E+004 -8.09548215E-001  -1.98184781E-003 19902.09  <-- SCF
745  -2.32604546E+004 -7.91744507E-001 4.26386762E-004 19927.10  <-- SCF
746  -2.32604370E+004 -7.87006598E-001  -4.89371198E-004 19953.01  <-- SCF
747  -2.32604744E+004 -7.83836860E-001 1.04016712E-003 19979.47  <-- SCF
748  -2.32605123E+004 -7.83780457E-001 1.05226673E-003 20002.28  <-- SCF
749  -2.32605257E+004 -7.84586580E-001 3.71575441E-004 20026.05  <-- SCF
750  -2.32605318E+004 -7.84973722E-001 1.71201380E-004 20049.65  <-- SCF
751  -2.32604744E+004 -7.72271032E-001  -1.59432870E-003 20075.43  <-- SCF
752  -2.32610789E+004 -7.38574927E-001 1.67905439E-002 20103.21  <-- SCF
753  -2.32600933E+004 -7.16900521E-001  -2.73774949E-002 20131.07  <-- SCF
754  -2.32593443E+004 -7.55335739E-001  -2.08046131E-002 20158.71  <-- SCF
755  -2.32587923E+004 -7.80985990E-001  -1.53339626E-002 20186.50  <-- SCF
756  -2.32585658E+004 -7.76949537E-001  -6.29167709E-003 20212.91  <-- SCF
757  -2.32584121E+004 -7.68491885E-001  -4.26944706E-003 20238.17  <-- SCF
758  -2.32584649E+004 -7.60690889E-001 1.46711582E-003 20264.92  <-- SCF
759  -2.32588102E+004 -7.34195224E-001 9.59056967E-003 20289.33  <-- SCF
760  -2.32590961E+004 -7.33841667E-001 7.94198902E-003 20312.56  <-- SCF
761  -2.32595852E+004 -7.84340646E-001 1.35854341E-002 20338.15  <-- SCF
762  -2.32596520E+004 -7.89857235E-001 1.85776289E-003 20364.06  <-- SCF
763  -2.32602597E+004 -7.37571296E-001 1.68803214E-002 20387.27  <-- SCF
764  -2.32594606E+004 -7.91171856E-001  -2.21978138E-002 20413.67  <-- SCF
765  -2.32587740E+004 -7.42894708E-001  -1.90722503E-002 20436.99  <-- SCF
766  -2.32590534E+004 -7.39063440E-001 7.76058072E-003 20463.04  <-- SCF
767  -2.32590341E+004 -7.46454458E-001  -5.37011367E-004 20490.08  <-- SCF
768  -2.32592445E+004 -7.44727106E-001 5.84488463E-003 20517.30  <-- SCF
769  -2.32593164E+004 -7.56203913E-001 1.99665227E-003 20544.89  <-- SCF
770  -2.32594711E+004 -7.68629901E-001 4.29740485E-003 20571.40  <-- SCF
771  -2.32597412E+004 -7.81081897E-001 7.50323883E-003 20598.82  <-- SCF
772  -2.32599560E+004 -7.77043032E-001 5.96845585E-003 20625.06  <-- SCF
773  -2.32601813E+004 -7.59477541E-001 6.25732235E-003 20651.18  <-- SCF
774  -2.32603698E+004 -7.77557855E-001 5.23709787E-003 20678.34  <-- SCF
775  -2.32613958E+004 -8.28821911E-001 2.84986005E-002 20704.17  <-- SCF
776  -2.32613387E+004 -8.13681178E-001  -1.58588282E-003 20731.29  <-- SCF
777  -2.32604791E+004 -7.72611179E-001  -2.38765991E-002 20757.24  <-- SCF
778  -2.32603209E+004 -7.66542259E-001  -4.39511393E-003 20783.72  <-- SCF
779  -2.32601247E+004 -7.65772670E-001  -5.44931479E-003 20811.13  <-- SCF
780  -2.32600564E+004 -7.61360955E-001  -1.89727465E-003 20837.58  <-- SCF
781  -2.32601635E+004 -7.52147063E-001 2.97471622E-003 20865.34  <-- SCF
782  -2.32601923E+004 -7.43245607E-001 7.98791188E-004 20890.14  <-- SCF
783  -2.32602583E+004 -7.41200692E-001 1.83476105E-003 20915.52  <-- SCF
784  -2.32604308E+004 -7.29264311E-001 4.78988661E-003 20942.84  <-- SCF
785  -2.32604075E+004 -7.23415583E-001  -6.46848659E-004 20970.46  <-- SCF
786  -2.32603175E+004 -7.21836103E-001  -2.49953771E-003 20995.41  <-- SCF
787  -2.32603753E+004 -7.16980599E-001 1.60650252E-003 21020.82  <-- SCF
788  -2.32603029E+004 -6.81504433E-001  -2.01202196E-003 21047.97  <-- SCF
789  -2.32598537E+004 -6.87329805E-001  -1.24788414E-002 21072.30  <-- SCF
790  -2.32595258E+004 -7.05050847E-001  -9.10880773E-003 21099.29  <-- SCF
791  -2.32594653E+004 -7.31151586E-001  -1.67877892E-003 21124.89  <-- SCF
792  -2.32596537E+004 -7.25522516E-001 5.23245656E-003 21149.09  <-- SCF
793  -2.32597766E+004 -7.13630694E-001 3.41541361E-003 21175.23  <-- SCF
794  -2.32599230E+004 -7.11121968E-001 4.06597921E-003 21204.40  <-- SCF
795  -2.32599976E+004 -7.03013683E-001 2.07204454E-003 21229.01  <-- SCF
796  -2.32584721E+004 -7.77671563E-001  -4.23741264E-002 21258.66  <-- SCF
797  -2.32554247E+004 -5.99661075E-001  -8.46500005E-002 21286.80  <-- SCF
798  -2.32603927E+004 -6.44333766E-001 1.37998105E-001 21314.07  <-- SCF
799  -2.32601240E+004 -7.28577538E-001  -7.46379828E-003 21342.14  <-- SCF
800  -2.32598787E+004 -7.26018819E-001  -6.81283191E-003 21368.71  <-- SCF
801  -2.32598835E+004 -7.32622371E-001 1.33582839E-004 21395.37  <-- SCF
802  -2.32599223E+004 -7.22680236E-001 1.07709616E-003 21421.50  <-- SCF
803  -2.32600627E+004 -7.06389831E-001 3.90095315E-003 21448.90  <-- SCF
804  -2.32600185E+004 -7.13163740E-001  -1.22952498E-003 21474.72  <-- SCF
805  -2.32593840E+004 -7.31664674E-001  -1.76243621E-002 21502.09  <-- SCF
806  -2.32594948E+004 -7.11978338E-001 3.07771655E-003 21528.33  <-- SCF
807  -2.32600485E+004 -7.29049371E-001 1.53802702E-002 21556.38  <-- SCF
808  -2.32602342E+004 -7.68937040E-001 5.15740578E-003 21585.28  <-- SCF
809  -2.32600942E+004 -7.22443507E-001  -3.88761403E-003 21613.11  <-- SCF
810  -2.32601127E+004 -7.57391989E-001 5.15318223E-004 21638.65  <-- SCF
811  -2.32601350E+004 -8.07086362E-001 6.17203242E-004 21665.04  <-- SCF
812  -2.32601547E+004 -7.18219921E-001 5.47317744E-004 21691.41  <-- SCF
813  -2.32600562E+004 -7.20582651E-001  -2.73658839E-003 21718.74  <-- SCF
814  -2.32596308E+004 -7.39721387E-001  -1.18153855E-002 21744.95  <-- SCF
815  -2.32595396E+004 -7.36680826E-001  -2.53419815E-003 21770.70  <-- SCF
816  -2.32593808E+004 -7.32766312E-001  -4.41112934E-003 21797.94  <-- SCF
817  -2.32590548E+004 -7.07066425E-001  -9.05376893E-003 21825.21  <-- SCF
818  -2.32589931E+004 -6.79943685E-001  -1.71352077E-003 21850.11  <-- SCF
819  -2.32584406E+004 -6.84845355E-001  -1.53489212E-002 21874.83  <-- SCF
820  -2.32585049E+004 -6.88322693E-001 1.78552028E-003 21902.49  <-- SCF
821  -2.32584792E+004 -6.78001848E-001  -7.14244956E-004 21930.00  <-- SCF
822  -2.32583902E+004 -6.62325819E-001  -2.47021351E-003 21955.35  <-- SCF
823  -2.32585498E+004 -6.83917553E-001 4.43167596E-003 21983.07  <-- SCF
824  -2.32583591E+004 -6.71785089E-001  -5.29486645E-003 22007.12  <-- SCF
825  -2.32585749E+004 -6.73114823E-001 5.99383320E-003 22032.88  <-- SCF
826  -2.32583949E+004 -6.85696187E-001  -5.00075630E-003 22057.71  <-- SCF
827  -2.32584707E+004 -6.94895019E-001 2.10665669E-003 22085.56  <-- SCF
828  -2.32584540E+004 -6.98206306E-001  -4.65341808E-004 22111.66  <-- SCF
829  -2.32583178E+004 -7.02162610E-001  -3.78259500E-003 22136.48  <-- SCF
830  -2.32587911E+004 -6.99562784E-001 1.31468356E-002 22162.78  <-- SCF
831  -2.32588893E+004 -7.22120157E-001 2.72656668E-003 22189.38  <-- SCF
832  -2.32606846E+004 -8.10948406E-001 4.98709748E-002 22218.33  <-- SCF
833  -2.32594655E+004 -6.59629940E-001  -3.38633000E-002 22245.84  <-- SCF
834  -2.32603891E+004 -7.06610000E-001 2.56550775E-002 22273.14  <-- SCF
835  -2.32605877E+004 -7.19749280E-001 5.51653809E-003 22299.19  <-- SCF
836  -2.32602091E+004 -7.17887914E-001  -1.05165735E-002 22324.13  <-- SCF
837  -2.32604696E+004 -7.05479366E-001 7.23629635E-003 22350.04  <-- SCF
838  -2.32606025E+004 -7.05292530E-001 3.69137735E-003 22376.30  <-- SCF
839  -2.32608263E+004 -7.24388741E-001 6.21564524E-003 22403.99  <-- SCF
840  -2.32608596E+004 -7.29805625E-001 9.26011039E-004 22431.54  <-- SCF
841  -2.32610091E+004 -7.67002457E-001 4.15337672E-003 22458.06  <-- SCF
842  -2.32609958E+004 -8.09327516E-001  -3.69015583E-004 22485.38  <-- SCF
843  -2.32610891E+004 -8.23924802E-001 2.58911907E-003 22512.47  <-- SCF
844  -2.32608969E+004 -7.96760262E-001  -5.33768138E-003 22540.77  <-- SCF
845  -2.32610807E+004 -7.93725831E-001 5.10546839E-003 22566.78  <-- SCF
846  -2.32611003E+004 -7.97947043E-001 5.44274291E-004 22593.58  <-- SCF
847  -2.32612122E+004 -8.30801299E-001 3.10835494E-003 22621.50  <-- SCF
848  -2.32610442E+004 -8.69994847E-001  -4.66752409E-003 22648.91  <-- SCF
849  -2.32606976E+004 -8.57842297E-001  -9.62676334E-003 22677.12  <-- SCF
850  -2.32607259E+004 -8.32285920E-001 7.84912323E-004 22705.10  <-- SCF
851  -2.32607029E+004 -7.94598731E-001  -6.37013033E-004 22733.37  <-- SCF
852  -2.32612517E+004 -7.46630693E-001 1.52442597E-002 22760.34  <-- SCF
853  -2.32609766E+004 -7.94781463E-001  -7.64210517E-003 22786.97  <-- SCF
854  -2.32606089E+004 -7.24347242E-001  -1.02129093E-002 22814.10  <-- SCF
855  -2.32600290E+004 -7.10345700E-001  -1.61081297E-002 22840.53  <-- SCF
856  -2.32597104E+004 -6.98948002E-001  -8.85080366E-003 22867.38  <-- SCF
857  -2.32595849E+004 -6.88921775E-001  -3.48741349E-003 22895.46  <-- SCF
858  -2.32596928E+004 -7.05452817E-001 2.99769614E-003 22923.50  <-- SCF
859  -2.32601776E+004 -7.53701024E-001 1.34685239E-002 22949.68  <-- SCF
860  -2.32608627E+004 -8.22672667E-001 1.90302414E-002 22975.14  <-- SCF
861  -2.32611077E+004 -8.45549987E-001 6.80431942E-003 22997.48  <-- SCF
862  -2.32607268E+004 -7.54483256E-001  -1.05814132E-002 23023.22  <-- SCF
863  -2.32607816E+004 -6.95062851E-001 1.52201711E-003 23050.77  <-- SCF
864  -2.32611379E+004 -6.78386847E-001 9.89721733E-003 23075.15  <-- SCF
865  -2.32610072E+004 -6.73784297E-001  -3.63015005E-003 23102.50  <-- SCF
866  -2.32607334E+004 -6.94753215E-001  -7.60451120E-003 23127.88  <-- SCF
867  -2.32604151E+004 -6.95536180E-001  -8.84268904E-003 23155.12  <-- SCF
868  -2.32606819E+004 -6.82500901E-001 7.41095442E-003 23181.25  <-- SCF
869  -2.32607400E+004 -6.44315554E-001 1.61473940E-003 23207.35  <-- SCF
870  -2.32602881E+004 -6.59326040E-001  -1.25526415E-002 23233.60  <-- SCF
871  -2.32599018E+004 -6.65787056E-001  -1.07307405E-002 23262.17  <-- SCF
872  -2.32598246E+004 -6.55836786E-001  -2.14401118E-003 23286.36  <-- SCF
873  -2.32597973E+004 -6.36565942E-001  -7.59316313E-004 23314.01  <-- SCF
874  -2.32599381E+004 -6.32875460E-001 3.91049564E-003 23339.87  <-- SCF
875  -2.32600285E+004 -6.63859266E-001 2.51265671E-003 23363.49  <-- SCF
876  -2.32599778E+004 -6.55869382E-001  -1.40955584E-003 23388.48  <-- SCF
877  -2.32599151E+004 -6.56446481E-001  -1.74192878E-003 23413.63  <-- SCF
878  -2.32600072E+004 -6.45853527E-001 2.55953682E-003 23439.29  <-- SCF
879  -2.32599572E+004 -6.47557151E-001  -1.38875380E-003 23466.70  <-- SCF
880  -2.32597107E+004 -6.39813588E-001  -6.84839639E-003 23494.30  <-- SCF
881  -2.32615894E+004 -6.68987738E-001 5.21868188E-002 23521.74  <-- SCF
882  -2.32631864E+004 -1.21587028E+000 4.43605326E-002 23555.20  <-- SCF
883  -2.32584854E+004 -8.12095418E-001  -1.30582226E-001 23582.59  <-- SCF
884  -2.32587297E+004 -7.25592146E-001 6.78724710E-003 23611.02  <-- SCF
885  -2.32577414E+004 -7.15157670E-001  -2.74549631E-002 23639.80  <-- SCF
886  -2.32577681E+004 -6.68795567E-001 7.43359754E-004 23666.88  <-- SCF
887  -2.32582089E+004 -6.35411550E-001 1.22427475E-002 23694.30  <-- SCF
888  -2.32596883E+004 -7.61365444E-001 4.10948620E-002 23721.15  <-- SCF
889  -2.32599071E+004 -8.74281353E-001 6.07922830E-003 23747.58  <-- SCF
890  -2.32595556E+004 -8.56056900E-001  -9.76518884E-003 23773.10  <-- SCF
891  -2.32600105E+004 -8.71415214E-001 1.26351870E-002 23801.63  <-- SCF
892  -2.32599201E+004 -8.62172998E-001  -2.50994178E-003 23827.06  <-- SCF
893  -2.32599255E+004 -8.52224296E-001 1.50479330E-004 23852.69  <-- SCF
894  -2.32600280E+004 -8.54610167E-001 2.84777370E-003 23880.18  <-- SCF
895  -2.32599890E+004 -8.47755660E-001  -1.08496045E-003 23906.31  <-- SCF
896  -2.32599647E+004 -8.46869809E-001  -6.73160497E-004 23934.94  <-- SCF
897  -2.32596140E+004 -6.10406006E-001  -9.74168475E-003 23963.28  <-- SCF
898  -2.32609288E+004 -7.76881755E-001 3.65200484E-002 23990.57  <-- SCF
899  -2.32579309E+004 -5.60375108E-001  -8.32737424E-002 24016.06  <-- SCF
900  -2.32587083E+004 -5.52427371E-001 2.15952630E-002 24043.61  <-- SCF
901  -2.32604269E+004 -7.17062306E-001 4.77366945E-002 24069.88  <-- SCF
902  -2.32611665E+004 -8.11197402E-001 2.05467466E-002 24096.30  <-- SCF
903  -2.32615173E+004 -7.67670767E-001 9.74383678E-003 24123.40  <-- SCF
904  -2.32611487E+004 -7.19231948E-001  -1.02398566E-002 24151.06  <-- SCF
905  -2.32605497E+004 -6.53608426E-001  -1.66386500E-002 24179.42  <-- SCF
906  -2.32600343E+004 -6.34287158E-001  -1.43170049E-002 24204.09  <-- SCF
907  -2.32599469E+004 -6.91259928E-001  -2.42756882E-003 24228.72  <-- SCF
908  -2.32598043E+004 -6.76808189E-001  -3.96095002E-003 24254.43  <-- SCF
909  -2.32597683E+004 -6.77570456E-001  -1.00027183E-003 24280.37  <-- SCF
910  -2.32578319E+004 -6.66505577E-001  -5.37881654E-002 24308.59  <-- SCF
911  -2.32597646E+004 -6.24597430E-001 5.36851539E-002 24337.23  <-- SCF
912  -2.32592923E+004 -6.47544749E-001  -1.31174277E-002 24364.25  <-- SCF
913  -2.32597373E+004 -6.80999474E-001 1.23586415E-002 24389.51  <-- SCF
914  -2.32597784E+004 -6.87652779E-001 1.14330990E-003 24418.26  <-- SCF
915  -2.32600119E+004 -6.92634222E-001 6.48662544E-003 24444.97  <-- SCF
916  -2.32600357E+004 -6.94936369E-001 6.60333481E-004 24471.13  <-- SCF
917  -2.32600343E+004 -6.94401948E-001  -3.95189794E-005 24497.95  <-- SCF
918  -2.32600108E+004 -6.99612693E-001  -6.52071384E-004 24523.90  <-- SCF
919  -2.32599159E+004 -7.03764097E-001  -2.63637348E-003 24549.67  <-- SCF
920  -2.32599036E+004 -6.95079936E-001  -3.42986550E-004 24575.35  <-- SCF
921  -2.32596469E+004 -6.63584296E-001  -7.12850616E-003 24600.86  <-- SCF
922  -2.32595481E+004 -6.74573012E-001  -2.74562158E-003 24624.49  <-- SCF
923  -2.32608825E+004 -7.52968223E-001 3.70677030E-002 24651.40  <-- SCF
924  -2.32608558E+004 -7.20508521E-001  -7.41393999E-004 24681.14  <-- SCF
925  -2.32593152E+004 -7.30398122E-001  -4.27961707E-002 24709.17  <-- SCF
926  -2.32592540E+004 -6.79057388E-001  -1.69837556E-003 24737.42  <-- SCF
927  -2.32590714E+004 -6.96854193E-001  -5.07313274E-003 24764.24  <-- SCF
928  -2.32595574E+004 -6.82907150E-001 1.35001801E-002 24791.62  <-- SCF
929  -2.32593086E+004 -6.48459454E-001  -6.91024792E-003 24819.43  <-- SCF
930  -2.32596107E+004 -6.39800692E-001 8.39215587E-003 24844.84  <-- SCF
931  -2.32597578E+004 -6.61401648E-001 4.08607298E-003 24871.97  <-- SCF
932  -2.32596900E+004 -6.66884674E-001  -1.88530962E-003 24898.91  <-- SCF
933  -2.32596414E+004 -6.73088887E-001  -1.35008902E-003 24924.39  <-- SCF
934  -2.32595900E+004 -6.62867626E-001  -1.42763116E-003 24949.69  <-- SCF
935  -2.32595971E+004 -6.65966346E-001 1.98565359E-004 24973.73  <-- SCF
936  -2.32594231E+004 -6.64263787E-001  -4.83420882E-003 24998.66  <-- SCF
937  -2.32596541E+004 -6.53052912E-001 6.41724179E-003 25024.79  <-- SCF
938  -2.32597021E+004 -6.34577223E-001 1.33398242E-003 25052.50  <-- SCF
939  -2.32601663E+004 -6.33225366E-001 1.28946740E-002 25080.12  <-- SCF
940  -2.32603574E+004 -6.51572676E-001 5.30798295E-003 25106.64  <-- SCF
941  -2.32601132E+004 -6.48894519E-001  -6.78477589E-003 25131.62  <-- SCF
942  -2.32603421E+004 -6.49333770E-001 6.35935523E-003 25158.19  <-- SCF
943  -2.32600973E+004 -6.46864564E-001  -6.79937958E-003 25185.39  <-- SCF
944  -2.32600141E+004 -6.51765192E-001  -2.31313410E-003 25214.43  <-- SCF
945  -2.32600627E+004 -5.88470026E-001 1.34974643E-003 25241.21  <-- SCF
946  -2.32600687E+004 -5.82936819E-001 1.67841184E-004 25269.90  <-- SCF
947  -2.32599275E+004 -5.89574330E-001  -3.92232281E-003 25295.91  <-- SCF
948  -2.32598465E+004 -6.20054739E-001  -2.24970457E-003 25318.38  <-- SCF
949  -2.32592281E+004 -6.50584825E-001  -1.71788034E-002 25343.50  <-- SCF
950  -2.32602745E+004 -7.57069902E-001 2.90663728E-002 25370.13  <-- SCF
951  -2.32598079E+004 -7.55386450E-001  -1.29613908E-002 25396.18  <-- SCF
952  -2.32588328E+004 -7.02003595E-001  -2.70852684E-002 25423.09  <-- SCF
953  -2.32587479E+004 -6.91880968E-001  -2.35653022E-003 25450.46  <-- SCF
954  -2.32586048E+004 -6.54055044E-001  -3.97616824E-003 25477.29  <-- SCF
955  -2.32587881E+004 -6.21407706E-001 5.09070749E-003 25503.12  <-- SCF
956  -2.32589239E+004 -5.84951807E-001 3.77176536E-003 25528.46  <-- SCF
957  -2.32595691E+004 -5.87121113E-001 1.79237794E-002 25553.85  <-- SCF
958  -2.32601608E+004 -6.23012024E-001 1.64361910E-002 25580.79  <-- SCF
959  -2.32602754E+004 -6.46213609E-001 3.18265200E-003 25606.47  <-- SCF
960  -2.32605283E+004 -6.77039114E-001 7.02519335E-003 25633.10  <-- SCF
961  -2.32606370E+004 -7.01814275E-001 3.01936822E-003 25659.22  <-- SCF
962  -2.32607531E+004 -6.87116684E-001 3.22639547E-003 25685.35  <-- SCF
963  -2.32611264E+004 -6.68048671E-001 1.03685918E-002 25712.07  <-- SCF
964  -2.32605575E+004 -7.17934809E-001  -1.58018647E-002 25736.90  <-- SCF
965  -2.32602316E+004 -7.34385280E-001  -9.05293781E-003 25763.36  <-- SCF
966  -2.32597171E+004 -5.76518891E-001  -1.42926531E-002 25790.72  <-- SCF
967  -2.32585289E+004 -4.82092893E-001  -3.30060327E-002 25817.76  <-- SCF
968  -2.32595924E+004 -5.91822579E-001 2.95420430E-002 25846.03  <-- SCF
969  -2.32594798E+004 -6.68421194E-001  -3.12644537E-003 25874.81  <-- SCF
970  -2.32603194E+004 -6.54364317E-001 2.33197015E-002 25900.71  <-- SCF
971  -2.32612767E+004 -7.40551025E-001 2.65915838E-002 25928.51  <-- SCF
972  -2.32609768E+004 -6.17687889E-001  -8.32911834E-003 25957.69  <-- SCF
973  -2.32599672E+004 -6.13325600E-001  -2.80456890E-002 25985.59  <-- SCF
974  -2.32594507E+004 -5.87772875E-001  -1.43460383E-002 26014.26  <-- SCF
975  -2.32593671E+004 -5.86256271E-001  -2.32335451E-003 26041.36  <-- SCF
976  -2.32594049E+004 -6.47459419E-001 1.05068440E-003 26068.42  <-- SCF
977  -2.32597081E+004 -7.64629401E-001 8.42343895E-003 26092.57  <-- SCF
978  -2.32598609E+004 -8.60547921E-001 4.24344639E-003 26118.64  <-- SCF
979  -2.32601636E+004 -8.65734014E-001 8.40836223E-003 26144.13  <-- SCF
980  -2.32605280E+004 -8.58835931E-001 1.01211338E-002 26168.37  <-- SCF
981  -2.32608344E+004 -8.11389283E-001 8.51271970E-003 26194.71  <-- SCF
982  -2.32609348E+004 -7.81849460E-001 2.78780567E-003 26218.85  <-- SCF
983  -2.32607422E+004 -7.59548651E-001  -5.34920665E-003 26243.96  <-- SCF
984  -2.32606281E+004 -7.73089133E-001  -3.16955910E-003 26268.32  <-- SCF
985  -2.32609627E+004 -8.33112667E-001 9.29436587E-003 26294.67  <-- SCF
986  -2.32612628E+004 -8.69885688E-001 8.33581062E-003 26322.31  <-- SCF
987  -2.32611078E+004 -8.73825577E-001  -4.30600425E-003 26346.07  <-- SCF
988  -2.32610805E+004 -8.59991734E-001  -7.57318366E-004 26372.83  <-- SCF
989  -2.32611254E+004 -8.42932332E-001 1.24599087E-003 26400.35  <-- SCF
990  -2.32613331E+004 -8.06075722E-001 5.77138067E-003 26427.18  <-- SCF
991  -2.32608005E+004 -7.78112191E-001  -1.47956050E-002 26455.93  <-- SCF
992  -2.32615122E+004 -1.00634636E+000 1.97703459E-002 26484.59  <-- SCF
993  -2.32587020E+004 -7.74898310E-001  -7.80608912E-002 26511.01  <-- SCF
994  -2.32584288E+004 -6.56898400E-001  -7.59041553E-003 26540.01  <-- SCF
995  -2.32584241E+004 -7.07420399E-001  -1.29994185E-004 26566.47  <-- SCF
996  -2.32580284E+004 -7.19136470E-001  -1.09905935E-002 26594.02  <-- SCF
997  -2.32581102E+004 -5.97805043E-001 2.27186001E-003 26622.13  <-- SCF
998  -2.32598078E+004 -6.22205770E-001 4.71537772E-002 26649.76  <-- SCF
999  -2.32595142E+004 -6.39165612E-001  -8.15520233E-003 26673.52  <-- SCF
1000  -2.32595009E+004 -6.80540702E-001  -3.67979400E-004 26698.00  <-- SCF
1001  -2.32598930E+004 -6.92317634E-001 1.08902700E-002 26721.83  <-- SCF
1002  -2.32597305E+004 -6.76962293E-001  -4.51329833E-003 26748.65  <-- SCF
1003  -2.32597020E+004 -7.24390741E-001  -7.91036762E-004 26774.94  <-- SCF
1004  -2.32596190E+004 -7.20626374E-001  -2.30469880E-003 26801.14  <-- SCF
1005  -2.32594340E+004 -7.44507032E-001  -5.14097336E-003 26826.80  <-- SCF
1006  -2.32594931E+004 -7.15835775E-001 1.64367694E-003 26854.14  <-- SCF
1007  -2.32598226E+004 -7.15569514E-001 9.15225070E-003 26881.06  <-- SCF
1008  -2.32597468E+004 -6.95376703E-001  -2.10760356E-003 26908.71  <-- SCF
1009  -2.32596391E+004 -6.71829664E-001  -2.99105015E-003 26934.96  <-- SCF
1010  -2.32596587E+004 -6.61405552E-001 5.45791087E-004 26960.62  <-- SCF
1011  -2.32597177E+004 -6.52132510E-001 1.63865073E-003 26986.30  <-- SCF
1012  -2.32597003E+004 -6.57274027E-001  -4.84262855E-004 27010.23  <-- SCF
1013  -2.32591124E+004 -5.87269850E-001  -1.63314220E-002 27038.67  <-- SCF
1014  -2.32604250E+004 -5.66947630E-001 3.64621930E-002 27064.08  <-- SCF
1015  -2.32600691E+004 -6.64384387E-001  -9.88582955E-003 27088.03  <-- SCF
1016  -2.32591919E+004 -6.21195595E-001  -2.43677723E-002 27114.63  <-- SCF
1017  -2.32599484E+004 -6.06397297E-001 2.10148625E-002 27141.58  <-- SCF
1018  -2.32600217E+004 -6.13073883E-001 2.03622051E-003 27169.29  <-- SCF
1019  -2.32596283E+004 -6.50017444E-001  -1.09287663E-002 27194.23  <-- SCF
1020  -2.32597645E+004 -6.82604638E-001 3.78567468E-003 27221.89  <-- SCF
1021  -2.32601983E+004 -6.79591700E-001 1.20480398E-002 27246.73  <-- SCF
1022  -2.32608534E+004 -6.67914753E-001 1.81969775E-002 27272.95  <-- SCF
1023  -2.32611586E+004 -6.86316307E-001 8.47876801E-003 27300.30  <-- SCF
1024  -2.32612274E+004 -6.75074183E-001 1.90984272E-003 27327.44  <-- SCF
1025  -2.32614248E+004 -6.63101844E-001 5.48528596E-003 27356.10  <-- SCF
1026  -2.32614776E+004 -6.63719383E-001 1.46484605E-003 27381.09  <-- SCF
1027  -2.32612452E+004 -6.80266076E-001  -6.45511060E-003 27406.10  <-- SCF
1028  -2.32614426E+004 -6.81283064E-001 5.48492187E-003 27431.17  <-- SCF
1029  -2.32615573E+004 -6.45357591E-001 3.18580557E-003 27457.91  <-- SCF
1030  -2.32615928E+004 -6.70515770E-001 9.85948928E-004 27484.38  <-- SCF
1031  -2.32607743E+004 -7.31202417E-001  -2.27357141E-002 27509.36  <-- SCF
1032  -2.32606814E+004 -7.40939628E-001  -2.58189324E-003 27539.01  <-- SCF
1033  -2.32604538E+004 -7.10766321E-001  -6.32207543E-003 27564.86  <-- SCF
1034  -2.32602854E+004 -7.07178821E-001  -4.67727014E-003 27590.74  <-- SCF
1035  -2.32601716E+004 -6.88949992E-001  -3.16013504E-003 27616.39  <-- SCF
1036  -2.32599311E+004 -6.92444376E-001  -6.68182538E-003 27642.10  <-- SCF
1037  -2.32603181E+004 -6.22852409E-001 1.07500664E-002 27669.73  <-- SCF
1038  -2.32600927E+004 -5.62703315E-001  -6.26045304E-003 27697.62  <-- SCF
1039  -2.32610868E+004 -6.12704104E-001 2.76133347E-002 27724.83  <-- SCF
1040  -2.32610425E+004 -5.95358635E-001  -1.23134469E-003 27749.29  <-- SCF
1041  -2.32603654E+004 -6.85270524E-001  -1.88075976E-002 27777.29  <-- SCF
1042  -2.32611009E+004 -7.85067584E-001 2.04291339E-002 27806.93  <-- SCF
1043  -2.32600199E+004 -7.08093271E-001  -3.00253521E-002 27835.93  <-- SCF
1044  -2.32600949E+004 -7.00865800E-001 2.08338156E-003 27862.56  <-- SCF
1045  -2.32597425E+004 -7.09532621E-001  -9.78972430E-003 27890.98  <-- SCF
1046  -2.32595629E+004 -7.03223717E-001  -4.99043638E-003 27919.16  <-- SCF
1047  -2.32591857E+004 -6.91112669E-001  -1.04753257E-002 27946.85  <-- SCF
1048  -2.32594316E+004 -7.06561843E-001 6.83007295E-003 27971.48  <-- SCF
1049  -2.32597937E+004 -6.65936891E-001 1.00570192E-002 27996.91  <-- SCF
1050  -2.32601081E+004 -6.59944310E-001 8.73440235E-003 28025.85  <-- SCF
1051  -2.32600297E+004 -6.45955053E-001  -2.17899922E-003 28051.76  <-- SCF
1052  -2.32586786E+004 -6.14010188E-001  -3.75299498E-002 28079.60  <-- SCF
1053  -2.32583565E+004 -6.38038969E-001  -8.94781384E-003 28104.31  <-- SCF
1054  -2.32585130E+004 -6.44209828E-001 4.34780662E-003 28129.77  <-- SCF
1055  -2.32584848E+004 -6.67887092E-001  -7.82362841E-004 28155.68  <-- SCF
1056  -2.32584120E+004 -6.77610169E-001  -2.02426253E-003 28181.58  <-- SCF
1057  -2.32584042E+004 -6.84031157E-001  -2.15603982E-004 28206.51  <-- SCF
1058  -2.32583376E+004 -6.66367261E-001  -1.84919432E-003 28230.64  <-- SCF
1059  -2.32580489E+004 -6.08458302E-001  -8.01950817E-003 28256.98  <-- SCF
1060  -2.32581781E+004 -5.31025795E-001 3.58718996E-003 28283.61  <-- SCF
1061  -2.32591430E+004 -5.91685378E-001 2.68026093E-002 28309.11  <-- SCF
1062  -2.32595103E+004 -6.28477840E-001 1.02047428E-002 28336.88  <-- SCF
1063  -2.32594784E+004 -6.42348709E-001  -8.86971439E-004 28362.36  <-- SCF
1064  -2.32594647E+004 -6.57517955E-001  -3.80006657E-004 28389.65  <-- SCF
1065  -2.32595212E+004 -6.57658249E-001 1.56806736E-003 28417.42  <-- SCF
1066  -2.32595929E+004 -6.59833293E-001 1.99294792E-003 28442.20  <-- SCF
1067  -2.32597125E+004 -6.28789767E-001 3.32074301E-003 28464.63  <-- SCF
1068  -2.32596095E+004 -6.01083985E-001  -2.85874000E-003 28488.71  <-- SCF
1069  -2.32590374E+004 -7.81416349E-001  -1.58942301E-002 28517.76  <-- SCF
1070  -2.32601686E+004 -8.06038428E-001 3.14231036E-002 28545.17  <-- SCF
1071  -2.32593246E+004 -7.50565606E-001  -2.34427015E-002 28573.14  <-- SCF
1072  -2.32589558E+004 -7.36392482E-001  -1.02447394E-002 28601.13  <-- SCF
1073  -2.32588535E+004 -7.10642746E-001  -2.84156202E-003 28627.32  <-- SCF
1074  -2.32587732E+004 -6.89085849E-001  -2.23184598E-003 28652.14  <-- SCF
1075  -2.32584034E+004 -5.90670501E-001  -1.02716803E-002 28679.68  <-- SCF
1076  -2.32596409E+004 -6.36529884E-001 3.43754727E-002 28706.70  <-- SCF
1077  -2.32598764E+004 -6.77044474E-001 6.54194722E-003 28732.98  <-- SCF
1078  -2.32601132E+004 -7.01519151E-001 6.57737674E-003 28758.32  <-- SCF
1079  -2.32603626E+004 -7.42865124E-001 6.92670307E-003 28781.54  <-- SCF
1080  -2.32603956E+004 -7.19894379E-001 9.16097408E-004 28806.49  <-- SCF
1081  -2.32601809E+004 -7.08564310E-001  -5.96186792E-003 28834.80  <-- SCF
1082  -2.32603484E+004 -6.95881148E-001 4.65078829E-003 28860.71  <-- SCF
1083  -2.32606500E+004 -6.92825505E-001 8.37905717E-003 28884.26  <-- SCF
1084  -2.32607053E+004 -6.94596717E-001 1.53457121E-003 28909.93  <-- SCF
1085  -2.32607264E+004 -6.96382722E-001 5.87136551E-004 28935.94  <-- SCF
1086  -2.32607703E+004 -7.03148392E-001 1.21965898E-003 28961.55  <-- SCF
1087  -2.32607559E+004 -6.96181616E-001  -4.00052398E-004 28988.84  <-- SCF
1088  -2.32608603E+004 -6.64489869E-001 2.90115313E-003 29015.83  <-- SCF
1089  -2.32696473E+004 -1.27737948E+000 2.44082079E-001 29046.84  <-- SCF
1090  -2.32555878E+004 -9.79938658E-001  -3.90541916E-001 29072.49  <-- SCF
1091  -2.32551244E+004 -6.95107826E-001  -1.28706834E-002 29099.21  <-- SCF
1092  -2.32572718E+004 -7.51833166E-001 5.96476459E-002 29125.57  <-- SCF
1093  -2.32569241E+004 -7.33721823E-001  -9.65720428E-003 29155.00  <-- SCF
1094  -2.32561705E+004 -6.00387467E-001  -2.09331493E-002 29182.89  <-- SCF
1095  -2.32550942E+004 -3.24026697E-001  -2.98973683E-002 29209.71  <-- SCF
1096  -2.32585367E+004 -4.96387295E-001 9.56260678E-002 29234.20  <-- SCF
1097  -2.32576401E+004 -5.17992691E-001  -2.49079691E-002 29260.78  <-- SCF
1098  -2.32580796E+004 -4.47517807E-001 1.22091508E-002 29288.88  <-- SCF
1099  -2.32575190E+004 -4.97651641E-001  -1.55708414E-002 29315.49  <-- SCF
1100  -2.32519948E+004 -6.73031521E-001  -1.53449768E-001 29343.52  <-- SCF
1101  -2.32580538E+004 -6.69352851E-001 1.68303634E-001 29374.15  <-- SCF
1102  -2.32570153E+004 -6.89440674E-001  -2.88469901E-002 29400.31  <-- SCF
1103  -2.32563620E+004 -6.77958022E-001  -1.81474940E-002 29428.09  <-- SCF
1104  -2.32558788E+004 -6.56535857E-001  -1.34202644E-002 29454.27  <-- SCF
1105  -2.32551509E+004 -6.44867351E-001  -2.02210774E-002 29481.12  <-- SCF
1106  -2.32526655E+004 -5.74520761E-001  -6.90378659E-002 29504.64  <-- SCF
1107  -2.32524749E+004 -4.63732486E-001  -5.29363752E-003 29532.02  <-- SCF
1108  -2.32574469E+004 -6.05868803E-001 1.38109003E-001 29560.46  <-- SCF
1109  -2.32590796E+004 -6.73837051E-001 4.53537729E-002 29584.56  <-- SCF
1110  -2.32577126E+004 -7.24340860E-001  -3.79716980E-002 29610.56  <-- SCF
1111  -2.32574907E+004 -7.01730767E-001  -6.16408026E-003 29637.47  <-- SCF
1112  -2.32591821E+004 -6.41456926E-001 4.69834379E-002 29666.29  <-- SCF
1113  -2.32599178E+004 -6.27288265E-001 2.04351024E-002 29693.54  <-- SCF
1114  -2.32597973E+004 -6.68268363E-001  -3.34766291E-003 29720.97  <-- SCF
1115  -2.32596742E+004 -6.73689271E-001  -3.41829320E-003 29747.77  <-- SCF
1116  -2.32593637E+004 -6.47469482E-001  -8.62636729E-003 29772.81  <-- SCF
1117  -2.32594152E+004 -6.43833176E-001 1.43296570E-003 29798.69  <-- SCF
1118  -2.32592674E+004 -6.34987060E-001  -4.10597666E-003 29824.86  <-- SCF
1119  -2.32593263E+004 -6.31113178E-001 1.63439019E-003 29852.45  <-- SCF
1120  -2.32588992E+004 -6.07105709E-001  -1.18632305E-002 29879.59  <-- SCF
1121  -2.32586307E+004 -5.64635286E-001  -7.45767865E-003 29905.84  <-- SCF
1122  -2.32583999E+004 -5.21313890E-001  -6.41049886E-003 29929.87  <-- SCF
1123  -2.32585590E+004 -5.56357367E-001 4.41854841E-003 29956.17  <-- SCF
1124  -2.32583176E+004 -5.80813128E-001  -6.70598656E-003 29981.05  <-- SCF
1125  -2.32580826E+004 -5.90093307E-001  -6.52791830E-003 30007.37  <-- SCF
1126  -2.32580649E+004 -6.04308028E-001  -4.91320167E-004 30031.71  <-- SCF
1127  -2.32580872E+004 -6.37770093E-001 6.20679995E-004 30057.79  <-- SCF
1128  -2.32583653E+004 -6.54794675E-001 7.72492757E-003 30083.11  <-- SCF
1129  -2.32576627E+004 -6.51875866E-001  -1.95175734E-002 30109.75  <-- SCF
1130  -2.32576367E+004 -6.03806001E-001  -7.22295693E-004 30137.35  <-- SCF
1131  -2.32605085E+004 -6.41147337E-001 7.97728643E-002 30165.49  <-- SCF
1132  -2.32594105E+004 -6.42548062E-001  -3.05016338E-002 30192.36  <-- SCF
1133  -2.32595481E+004 -6.54398106E-001 3.82319638E-003 30220.67  <-- SCF
1134  -2.32596816E+004 -6.08711220E-001 3.70726409E-003 30246.19  <-- SCF
1135  -2.32594101E+004 -6.29583926E-001  -7.53966463E-003 30272.35  <-- SCF
1136  -2.32587929E+004 -6.53342726E-001  -1.71443224E-002 30298.08  <-- SCF
1137  -2.32589717E+004 -6.28409085E-001 4.96441966E-003 30324.75  <-- SCF
1138  -2.32586747E+004 -6.04655502E-001  -8.24920309E-003 30352.43  <-- SCF
1139  -2.32587241E+004 -5.76936089E-001 1.37375279E-003 30379.53  <-- SCF
1140  -2.32586605E+004 -6.26415976E-001  -1.76932472E-003 30406.54  <-- SCF
1141  -2.32589565E+004 -6.73273356E-001 8.22472266E-003 30431.99  <-- SCF
1142  -2.32590822E+004 -6.84912647E-001 3.49157134E-003 30457.25  <-- SCF
1143  -2.32596931E+004 -7.23939803E-001 1.69681126E-002 30484.83  <-- SCF
1144  -2.32598774E+004 -7.05924022E-001 5.11986888E-003 30509.94  <-- SCF
1145  -2.32602963E+004 -7.36611387E-001 1.16362226E-002 30536.57  <-- SCF
1146  -2.32602025E+004 -7.44842724E-001  -2.60582732E-003 30563.95  <-- SCF
1147  -2.32602305E+004 -7.43052780E-001 7.78860056E-004 30592.03  <-- SCF
1148  -2.32601118E+004 -6.78982900E-001  -3.29802829E-003 30619.42  <-- SCF
1149  -2.32647097E+004 -1.25236734E+000 1.27718862E-001 30650.09  <-- SCF
1150  -2.32574014E+004 -7.65792749E-001  -2.03006888E-001 30677.29  <-- SCF
1151  -2.32603766E+004 -9.00170167E-001 8.26427079E-002 30704.41  <-- SCF
1152  -2.32601177E+004 -7.58890415E-001  -7.19167789E-003 30731.42  <-- SCF
1153  -2.32564297E+004 -4.21308066E-001  -1.02442750E-001 30759.01  <-- SCF
1154  -2.32590934E+004 -5.03017693E-001 7.39910644E-002 30784.99  <-- SCF
1155  -2.32592149E+004 -6.14691285E-001 3.37323551E-003 30812.01  <-- SCF
1156  -2.32595435E+004 -7.16043223E-001 9.12850908E-003 30837.37  <-- SCF
1157  -2.32594781E+004 -8.08206111E-001  -1.81682772E-003 30862.75  <-- SCF
1158  -2.32593578E+004 -8.39711382E-001  -3.34111827E-003 30889.09  <-- SCF
1159  -2.32594794E+004 -8.45356466E-001 3.37702822E-003 30916.36  <-- SCF
1160  -2.32593758E+004 -8.44201633E-001  -2.87784453E-003 30943.27  <-- SCF
1161  -2.32596425E+004 -8.23492584E-001 7.41055781E-003 30970.24  <-- SCF
1162  -2.32593986E+004 -8.15960375E-001  -6.77592236E-003 30995.56  <-- SCF
1163  -2.32598095E+004 -8.24548835E-001 1.14126752E-002 31021.83  <-- SCF
1164  -2.32577453E+004 -7.16534121E-001  -5.73380626E-002 31050.31  <-- SCF
1165  -2.32594232E+004 -4.81316643E-001 4.66070625E-002 31077.27  <-- SCF
1166  -2.32596343E+004 -5.33560608E-001 5.86658747E-003 31104.73  <-- SCF
1167  -2.32592902E+004 -5.94539581E-001  -9.55949882E-003 31132.48  <-- SCF
1168  -2.32591567E+004 -6.93598685E-001  -3.70970380E-003 31159.27  <-- SCF
1169  -2.32596256E+004 -8.23648692E-001 1.30264414E-002 31185.85  <-- SCF
1170  -2.32526758E+004 -4.77073895E-001  -1.93050758E-001 31212.31  <-- SCF
1171  -2.32573882E+004 -4.15514270E-001 1.30901282E-001 31237.77  <-- SCF
1172  -2.32593068E+004 -4.60062788E-001 5.32948503E-002 31265.88  <-- SCF
1173  -2.32585810E+004 -5.51145745E-001  -2.01629176E-002 31294.16  <-- SCF
1174  -2.32589853E+004 -6.09718013E-001 1.12302985E-002 31319.06  <-- SCF
1175  -2.32596552E+004 -6.92878107E-001 1.86089223E-002 31345.23  <-- SCF
1176  -2.32598833E+004 -8.46663335E-001 6.33643310E-003 31369.45  <-- SCF
1177  -2.32579616E+004 -8.41255412E-001  -5.33818409E-002 31398.57  <-- SCF
1178  -2.32585130E+004 -5.38924091E-001 1.53177535E-002 31423.84  <-- SCF
1179  -2.32593993E+004 -5.84506742E-001 2.46194513E-002 31450.99  <-- SCF
1180  -2.32591271E+004 -5.91964223E-001  -7.55971110E-003 31480.07  <-- SCF
1181  -2.32590156E+004 -5.96438340E-001  -3.09870585E-003 31507.83  <-- SCF
1182  -2.32589276E+004 -5.93619174E-001  -2.44382371E-003 31533.86  <-- SCF
1183  -2.32590209E+004 -5.87632313E-001 2.59083066E-003 31560.34  <-- SCF
1184  -2.32591487E+004 -5.79354115E-001 3.55185585E-003 31585.43  <-- SCF
1185  -2.32591650E+004 -5.78446930E-001 4.50819648E-004 31612.57  <-- SCF
1186  -2.32592600E+004 -5.71620217E-001 2.63955409E-003 31639.84  <-- SCF
1187  -2.32591618E+004 -5.79017130E-001  -2.72651252E-003 31664.77  <-- SCF
1188  -2.32592454E+004 -5.87714907E-001 2.32066636E-003 31689.78  <-- SCF
1189  -2.32590176E+004 -5.63435916E-001  -6.32622594E-003 31715.83  <-- SCF
1190  -2.32591345E+004 -5.58069184E-001 3.24562280E-003 31738.45  <-- SCF
1191  -2.32591666E+004 -5.33110537E-001 8.92304864E-004 31764.81  <-- SCF
1192  -2.32592981E+004 -5.50111198E-001 3.65257055E-003 31790.52  <-- SCF
1193  -2.32591146E+004 -5.63406185E-001  -5.09828027E-003 31815.92  <-- SCF
1194  -2.32578500E+004 -6.21809743E-001  -3.51264854E-002 31841.80  <-- SCF
1195  -2.32574244E+004 -6.35723663E-001  -1.18239506E-002 31868.48  <-- SCF
1196  -2.32592228E+004 -5.79790015E-001 4.99558607E-002 31896.81  <-- SCF
1197  -2.32581843E+004 -5.66050211E-001  -2.88468770E-002 31925.18  <-- SCF
1198  -2.32578940E+004 -5.52862777E-001  -8.06234334E-003 31950.85  <-- SCF
1199  -2.32578695E+004 -5.12990096E-001  -6.80828013E-004 31976.87  <-- SCF
1200  -2.32576497E+004 -4.90886898E-001  -6.10747777E-003 32002.03  <-- SCF
1201  -2.32577828E+004 -4.94722481E-001 3.69935126E-003 32028.96  <-- SCF
1202  -2.32580886E+004 -4.72921601E-001 8.49399036E-003 32054.87  <-- SCF
1203  -2.32580725E+004 -4.76973077E-001  -4.46879938E-004 32080.73  <-- SCF
1204  -2.32578995E+004 -4.22585372E-001  -4.80757839E-003 32106.36  <-- SCF
1205  -2.32578591E+004 -4.13824803E-001  -1.12013393E-003 32130.18  <-- SCF
1206  -2.32579775E+004 -4.23067717E-001 3.28832291E-003 32156.22  <-- SCF
1207  -2.32582253E+004 -4.49845219E-001 6.88341226E-003 32181.74  <-- SCF
1208  -2.32582882E+004 -4.67698569E-001 1.74656532E-003 32205.64  <-- SCF
1209  -2.32582847E+004 -4.66831633E-001  -9.54934042E-005 32229.81  <-- SCF
1210  -2.32583017E+004 -4.70567794E-001 4.69873639E-004 32255.00  <-- SCF
1211  -2.32583570E+004 -4.74884575E-001 1.53753137E-003 32279.71  <-- SCF
1212  -2.32584768E+004 -4.86504246E-001 3.32628026E-003 32304.06  <-- SCF
1213  -2.32586371E+004 -5.06663135E-001 4.45366446E-003 32327.57  <-- SCF
1214  -2.32589734E+004 -5.41535059E-001 9.34312592E-003 32349.33  <-- SCF
1215  -2.32591385E+004 -5.44168165E-001 4.58366001E-003 32373.64  <-- SCF
1216  -2.32573783E+004 -5.94484959E-001  -4.88920543E-002 32401.50  <-- SCF
1217  -2.32580918E+004 -5.71095759E-001 1.98195405E-002 32426.63  <-- SCF
1218  -2.32585514E+004 -6.94328473E-001 1.27663153E-002 32455.09  <-- SCF
1219  -2.32584812E+004 -6.34449386E-001  -1.95024583E-003 32481.11  <-- SCF
1220  -2.32582407E+004 -5.51831432E-001  -6.68100273E-003 32507.18  <-- SCF
1221  -2.32581649E+004 -5.62860939E-001  -2.10532941E-003 32534.26  <-- SCF
1222  -2.32578569E+004 -5.95813859E-001  -8.55712397E-003 32559.55  <-- SCF
1223  -2.32577680E+004 -5.91509185E-001  -2.46924768E-003 32586.63  <-- SCF
1224  -2.32579469E+004 -5.82152455E-001 4.97137219E-003 32612.85  <-- SCF
1225  -2.32594971E+004 -5.80747196E-001 4.30600417E-002 32640.53  <-- SCF
1226  -2.32597427E+004 -5.42052708E-001 6.82125408E-003 32667.92  <-- SCF
1227  -2.32594942E+004 -5.41090615E-001  -6.90251186E-003 32696.03  <-- SCF
1228  -2.32593831E+004 -5.80892059E-001  -3.08649613E-003 32720.96  <-- SCF
1229  -2.32602214E+004 -5.98840808E-001 2.32861542E-002 32746.81  <-- SCF
1230  -2.32597889E+004 -5.50421406E-001  -1.20122382E-002 32770.96  <-- SCF
1231  -2.32598757E+004 -5.49192182E-001 2.40967047E-003 32797.57  <-- SCF
1232  -2.32600098E+004 -5.68169952E-001 3.72461281E-003 32822.66  <-- SCF
1233  -2.32597932E+004 -6.02384332E-001  -6.01564228E-003 32848.01  <-- SCF
1234  -2.32597188E+004 -6.10181073E-001  -2.06566543E-003 32875.01  <-- SCF
1235  -2.32607686E+004 -4.59468400E-001 2.91606396E-002 32902.45  <-- SCF
1236  -2.32598622E+004 -5.05444050E-001  -2.51776232E-002 32926.02  <-- SCF
1237  -2.32594090E+004 -5.82969007E-001  -1.25899953E-002 32951.67  <-- SCF
1238  -2.32593943E+004 -5.98150307E-001  -4.08444738E-004 32977.10  <-- SCF
1239  -2.32599769E+004 -4.47124497E-001 1.61827211E-002 33001.78  <-- SCF
1240  -2.32602170E+004 -4.86095746E-001 6.67084975E-003 33028.47  <-- SCF
1241  -2.32599244E+004 -5.13986850E-001  -8.12842230E-003 33058.48  <-- SCF
1242  -2.32598788E+004 -5.71991250E-001  -1.26492867E-003 33086.91  <-- SCF
1243  -2.32599931E+004 -6.47246553E-001 3.17420401E-003 33110.82  <-- SCF
1244  -2.32600940E+004 -6.90486614E-001 2.80372366E-003 33137.36  <-- SCF
1245  -2.32608331E+004 -6.05230436E-001 2.05280116E-002 33163.55  <-- SCF
1246  -2.32599660E+004 -5.74228376E-001  -2.40850747E-002 33191.96  <-- SCF
1247  -2.32595437E+004 -5.68860456E-001  -1.17310292E-002 33217.25  <-- SCF
1248  -2.32594240E+004 -5.82369061E-001  -3.32553948E-003 33244.27  <-- SCF
1249  -2.32594191E+004 -5.90741841E-001  -1.35840612E-004 33270.63  <-- SCF
1250  -2.32594983E+004 -6.25753097E-001 2.20204491E-003 33298.38  <-- SCF
1251  -2.32596358E+004 -5.08098689E-001 3.81901385E-003 33324.15  <-- SCF
1252  -2.32582145E+004 -4.39676831E-001  -3.94802264E-002 33350.70  <-- SCF
1253  -2.32579531E+004 -4.41928142E-001  -7.26071857E-003 33373.65  <-- SCF
1254  -2.32579727E+004 -4.60115266E-001 5.43856872E-004 33398.99  <-- SCF
1255  -2.32580616E+004 -4.63239652E-001 2.46978213E-003 33425.35  <-- SCF
1256  -2.32581710E+004 -4.79649391E-001 3.03841121E-003 33452.96  <-- SCF
1257  -2.32581780E+004 -4.80882278E-001 1.93105211E-004 33477.05  <-- SCF
1258  -2.32583603E+004 -5.07995896E-001 5.06538643E-003 33503.01  <-- SCF
1259  -2.32585355E+004 -5.28187994E-001 4.86705675E-003 33528.59  <-- SCF
1260  -2.32586196E+004 -5.47589647E-001 2.33538760E-003 33554.22  <-- SCF
1261  -2.32585167E+004 -5.17829103E-001  -2.85872132E-003 33581.79  <-- SCF
1262  -2.32582907E+004 -5.06260290E-001  -6.27784809E-003 33609.82  <-- SCF
1263  -2.32582337E+004 -5.02723927E-001  -1.58329110E-003 33636.64  <-- SCF
1264  -2.32583543E+004 -5.23630013E-001 3.34872294E-003 33659.09  <-- SCF
1265  -2.32603376E+004 -9.50242413E-001 5.50926003E-002 33685.95  <-- SCF
1266  -2.32571394E+004 -8.36693142E-001  -8.88378522E-002 33713.72  <-- SCF
1267  -2.32533188E+004 -3.66823155E-001  -1.06129553E-001 33741.60  <-- SCF
1268  -2.32589711E+004 -5.66618582E-001 1.57008391E-001 33768.20  <-- SCF
1269  -2.32593696E+004 -5.64189532E-001 1.10691929E-002 33794.03  <-- SCF
1270  -2.32600151E+004 -6.18877959E-001 1.79326698E-002 33820.02  <-- SCF
1271  -2.32602783E+004 -5.89945715E-001 7.31082970E-003 33846.68  <-- SCF
1272  -2.32603354E+004 -5.79475081E-001 1.58521253E-003 33874.98  <-- SCF
1273  -2.32603337E+004 -6.49767278E-001  -4.78934631E-005 33901.02  <-- SCF
1274  -2.32602372E+004 -7.11023174E-001  -2.67972305E-003 33926.91  <-- SCF
1275  -2.32601641E+004 -7.23898192E-001  -2.02998320E-003 33953.05  <-- SCF
1276  -2.32602031E+004 -7.15517156E-001 1.08342505E-003 33979.41  <-- SCF
1277  -2.32602156E+004 -6.99899664E-001 3.46283212E-004 34005.04  <-- SCF
1278  -2.32602031E+004 -7.02290509E-001  -3.46775507E-004 34031.07  <-- SCF
1279  -2.32602266E+004 -7.08943562E-001 6.52369837E-004 34057.44  <-- SCF
1280  -2.32601472E+004 -7.14874164E-001  -2.20504522E-003 34083.58  <-- SCF
1281  -2.32601491E+004 -7.11715684E-001 5.14791538E-005 34108.09  <-- SCF
1282  -2.32602866E+004 -7.25064979E-001 3.81971817E-003 34134.77  <-- SCF
1283  -2.32601903E+004 -7.11380386E-001  -2.67534153E-003 34162.52  <-- SCF
1284  -2.32601337E+004 -6.85749472E-001  -1.57179892E-003 34190.41  <-- SCF
1285  -2.32601505E+004 -6.84540550E-001 4.67854501E-004 34216.78  <-- SCF
1286  -2.32599150E+004 -5.89385677E-001  -6.54169336E-003 34245.39  <-- SCF
1287  -2.32597374E+004 -5.45400492E-001  -4.93405765E-003 34274.11  <-- SCF
1288  -2.32586087E+004 -4.70202419E-001  -3.13525868E-002 34303.20  <-- SCF
1289  -2.32584388E+004 -4.92800382E-001  -4.72025260E-003 34330.16  <-- SCF
1290  -2.32587130E+004 -5.22000369E-001 7.61757922E-003 34356.07  <-- SCF
1291  -2.32596610E+004 -5.53395242E-001 2.63336385E-002 34380.70  <-- SCF
1292  -2.32599390E+004 -5.96385512E-001 7.72070067E-003 34407.08  <-- SCF
1293  -2.32603119E+004 -5.13844684E-001 1.03590243E-002 34431.92  <-- SCF
1294  -2.32600410E+004 -4.49103562E-001  -7.52546812E-003 34457.80  <-- SCF
1295  -2.32603453E+004 -3.82791103E-001 8.45313987E-003 34486.18  <-- SCF
1296  -2.32606311E+004 -4.92738299E-001 7.93999803E-003 34514.27  <-- SCF
1297  -2.32606827E+004 -5.66531395E-001 1.43249729E-003 34542.55  <-- SCF
1298  -2.32606849E+004 -6.24345576E-001 6.08149835E-005 34566.09  <-- SCF
1299  -2.32605422E+004 -7.06282806E-001  -3.96277543E-003 34592.38  <-- SCF
1300  -2.32603948E+004 -7.21004063E-001  -4.09369324E-003 34618.65  <-- SCF
1301  -2.32603953E+004 -7.22204045E-001 1.21879812E-005 34645.05  <-- SCF
1302  -2.32603637E+004 -7.28453091E-001  -8.76505149E-004 34671.82  <-- SCF
1303  -2.32603630E+004 -7.32357514E-001  -1.97023441E-005 34697.88  <-- SCF
1304  -2.32603129E+004 -7.40162665E-001  -1.39329992E-003 34724.96  <-- SCF
1305  -2.32602836E+004 -7.45675127E-001  -8.12059478E-004 34752.06  <-- SCF
1306  -2.32601755E+004 -7.47253922E-001  -3.00268004E-003 34777.83  <-- SCF
1307  -2.32601380E+004 -7.44745828E-001  -1.04299347E-003 34800.83  <-- SCF
1308  -2.32601381E+004 -7.39664097E-001 3.69157872E-006 34825.66  <-- SCF
1309  -2.32602895E+004 -7.36341753E-001 4.20485615E-003 34851.76  <-- SCF
1310  -2.32602685E+004 -7.34019367E-001  -5.84106411E-004 34876.64  <-- SCF
1311  -2.32598900E+004 -5.72428231E-001  -1.05129342E-002 34904.75  <-- SCF
1312  -2.32596239E+004 -5.83797466E-001  -7.39260052E-003 34930.89  <-- SCF
1313  -2.32592326E+004 -5.74090639E-001  -1.08672164E-002 34958.06  <-- SCF
1314  -2.32591426E+004 -5.88487198E-001  -2.49994903E-003 34985.48  <-- SCF
1315  -2.32591547E+004 -5.91241043E-001 3.34666330E-004 35011.12  <-- SCF
1316  -2.32588128E+004 -6.10959240E-001  -9.49765487E-003 35036.06  <-- SCF
1317  -2.32598561E+004 -4.53838909E-001 2.89812359E-002 35064.39  <-- SCF
1318  -2.32586449E+004 -4.60601709E-001  -3.36450156E-002 35093.30  <-- SCF
1319  -2.32589167E+004 -5.98347533E-001 7.54940043E-003 35119.77  <-- SCF
1320  -2.32599967E+004 -5.27887573E-001 3.00000012E-002 35143.00  <-- SCF
1321  -2.32585272E+004 -5.12080883E-001  -4.08170050E-002 35169.36  <-- SCF
1322  -2.32585922E+004 -5.30280318E-001 1.80455047E-003 35197.59  <-- SCF
1323  -2.32586791E+004 -5.23380104E-001 2.41288026E-003 35223.59  <-- SCF
1324  -2.32585298E+004 -5.33689199E-001  -4.14760738E-003 35249.33  <-- SCF
1325  -2.32584281E+004 -6.04678554E-001  -2.82402336E-003 35276.04  <-- SCF
1326  -2.32586419E+004 -6.80960275E-001 5.93828337E-003 35301.15  <-- SCF
1327  -2.32588430E+004 -7.18362749E-001 5.58613215E-003 35327.47  <-- SCF
1328  -2.32586732E+004 -6.90662010E-001  -4.71555731E-003 35353.90  <-- SCF
1329  -2.32583495E+004 -6.35646145E-001  -8.99314459E-003 35380.06  <-- SCF
1330  -2.32580281E+004 -5.72284730E-001  -8.92623867E-003 35406.56  <-- SCF
1331  -2.32577933E+004 -5.61046033E-001  -6.52284392E-003 35434.27  <-- SCF
1332  -2.32586778E+004 -4.73126120E-001 2.45699011E-002 35456.86  <-- SCF
1333  -2.32594461E+004 -5.35379428E-001 2.13420006E-002 35479.98  <-- SCF
1334  -2.32606011E+004 -6.81212263E-001 3.20815141E-002 35508.11  <-- SCF
1335  -2.32600843E+004 -6.61523713E-001  -1.43543056E-002 35535.53  <-- SCF
1336  -2.32601698E+004 -6.70420897E-001 2.37601560E-003 35562.35  <-- SCF
1337  -2.32601644E+004 -7.10315857E-001  -1.50455243E-004 35590.00  <-- SCF
1338  -2.32601038E+004 -7.12501248E-001  -1.68283951E-003 35614.78  <-- SCF
1339  -2.32600988E+004 -7.13666517E-001  -1.40001406E-004 35638.26  <-- SCF
1340  -2.32598706E+004 -5.40610134E-001  -6.33969854E-003 35663.22  <-- SCF
1341  -2.32605662E+004 -6.09698149E-001 1.93221455E-002 35689.74  <-- SCF
1342  -2.32599201E+004 -6.23828426E-001  -1.79457893E-002 35717.27  <-- SCF
1343  -2.32594391E+004 -6.09262522E-001  -1.33611114E-002 35746.23  <-- SCF
1344  -2.32593757E+004 -6.04745640E-001  -1.76254631E-003 35773.54  <-- SCF
1345  -2.32592859E+004 -5.39540184E-001  -2.49365859E-003 35801.61  <-- SCF
1346  -2.32592584E+004 -5.41989695E-001  -7.62567334E-004 35828.44  <-- SCF
1347  -2.32599573E+004 -5.93769830E-001 1.94119320E-002 35856.91  <-- SCF
1348  -2.32584969E+004 -7.91714625E-001  -4.05653354E-002 35883.09  <-- SCF
1349  -2.32575112E+004 -5.07730243E-001  -2.73801385E-002 35910.98  <-- SCF
1350  -2.32593550E+004 -6.05709838E-001 5.12167791E-002 35936.33  <-- SCF
1351  -2.32603849E+004 -6.84542573E-001 2.86062985E-002 35962.79  <-- SCF
1352  -2.32607463E+004 -7.15155233E-001 1.00404149E-002 35988.21  <-- SCF
1353  -2.32607443E+004 -5.97861331E-001  -5.71157747E-005 36014.34  <-- SCF
1354  -2.32612143E+004 -5.23982262E-001 1.30556182E-002 36042.49  <-- SCF
1355  -2.32591443E+004 -5.09612181E-001  -5.74994681E-002 36071.24  <-- SCF
1356  -2.32592596E+004 -5.35117534E-001 3.20327777E-003 36098.15  <-- SCF
1357  -2.32595320E+004 -5.72754630E-001 7.56755517E-003 36123.92  <-- SCF
1358  -2.32595310E+004 -5.43635523E-001  -2.77326853E-005 36150.41  <-- SCF
1359  -2.32595377E+004 -5.37770007E-001 1.86024613E-004 36177.36  <-- SCF
1360  -2.32595546E+004 -5.25644283E-001 4.68640559E-004 36203.89  <-- SCF
1361  -2.32597386E+004 -5.63970430E-001 5.11167850E-003 36230.34  <-- SCF
1362  -2.32595756E+004 -5.66989080E-001  -4.52848452E-003 36254.68  <-- SCF
1363  -2.32595351E+004 -5.70252291E-001  -1.12448044E-003 36278.58  <-- SCF
1364  -2.32594578E+004 -5.74948600E-001  -2.14669857E-003 36302.07  <-- SCF
1365  -2.32594215E+004 -5.90724069E-001  -1.00899480E-003 36328.09  <-- SCF
1366  -2.32594090E+004 -5.97497291E-001  -3.48731471E-004 36354.13  <-- SCF
1367  -2.32594664E+004 -6.14815520E-001 1.59658738E-003 36379.98  <-- SCF
1368  -2.32598465E+004 -7.03414636E-001 1.05572635E-002 36407.76  <-- SCF
1369  -2.32600211E+004 -6.78518262E-001 4.85009930E-003 36434.66  <-- SCF
1370  -2.32590805E+004 -6.77928697E-001  -2.61266806E-002 36459.90  <-- SCF
1371  -2.32588943E+004 -6.99171386E-001  -5.17237511E-003 36485.65  <-- SCF
1372  -2.32589097E+004 -6.41954590E-001 4.27564043E-004 36511.61  <-- SCF
1373  -2.32605311E+004 -6.93571356E-001 4.50372756E-002 36541.21  <-- SCF
1374  -2.32581808E+004 -7.38643114E-001  -6.52860883E-002 36567.09  <-- SCF
1375  -2.32566416E+004 -4.56395116E-001  -4.27558387E-002 36595.59  <-- SCF
1376  -2.32606299E+004 -6.54451953E-001 1.10787913E-001 36620.95  <-- SCF
1377  -2.32579407E+004 -4.60964356E-001  -7.47008197E-002 36650.38  <-- SCF
1378  -2.32610948E+004 -6.07544770E-001 8.76153447E-002 36676.38  <-- SCF
1379  -2.32585316E+004 -5.16703318E-001  -7.12016832E-002 36703.95  <-- SCF
1380  -2.32590547E+004 -4.94463013E-001 1.45313044E-002 36731.75  <-- SCF
1381  -2.32606675E+004 -5.89009693E-001 4.47983168E-002 36758.09  <-- SCF
1382  -2.32605911E+004 -5.54642575E-001  -2.11994088E-003 36784.46  <-- SCF
1383  -2.32605529E+004 -5.36159317E-001  -1.06123877E-003 36810.86  <-- SCF
1384  -2.32601167E+004 -5.84977595E-001  -1.21179454E-002 36836.33  <-- SCF
1385  -2.32600787E+004 -5.96783614E-001  -1.05466611E-003 36864.61  <-- SCF
1386  -2.32600907E+004 -6.08861860E-001 3.31724070E-004 36891.51  <-- SCF
1387  -2.32601007E+004 -6.15888108E-001 2.77743664E-004 36915.11  <-- SCF
1388  -2.32600704E+004 -6.10566469E-001  -8.41849041E-004 36940.16  <-- SCF
1389  -2.32601156E+004 -6.28189966E-001 1.25811232E-003 36966.39  <-- SCF
1390  -2.32601071E+004 -6.20633187E-001  -2.37293752E-004 36991.30  <-- SCF
1391  -2.32601085E+004 -6.28893377E-001 3.97788336E-005 37016.09  <-- SCF
1392  -2.32600135E+004 -6.34240766E-001  -2.63934779E-003 37043.41  <-- SCF
1393  -2.32600461E+004 -6.36042579E-001 9.03999686E-004 37068.88  <-- SCF
1394  -2.32605117E+004 -6.77744264E-001 1.29349511E-002 37096.71  <-- SCF
1395  -2.32601498E+004 -6.70331579E-001  -1.00535577E-002 37121.81  <-- SCF
1396  -2.32598309E+004 -6.76794898E-001  -8.85879917E-003 37149.05  <-- SCF
1397  -2.32598317E+004 -6.59020497E-001 2.15988106E-005 37176.05  <-- SCF
1398  -2.32597790E+004 -6.63034327E-001  -1.46353887E-003 37202.26  <-- SCF
1399  -2.32602019E+004 -6.76902584E-001 1.17478403E-002 37227.95  <-- SCF
1400  -2.32596690E+004 -6.19235994E-001  -1.48036417E-002 37255.44  <-- SCF
1401  -2.32596751E+004 -6.35738891E-001 1.71318367E-004 37280.51  <-- SCF
1402  -2.32602054E+004 -7.12493603E-001 1.47312449E-002 37310.66  <-- SCF
1403  -2.32588875E+004 -5.48098808E-001  -3.66084930E-002 37338.37  <-- SCF
1404  -2.32600885E+004 -6.85134794E-001 3.33590382E-002 37366.22  <-- SCF
1405  -2.32588120E+004 -5.84639763E-001  -3.54579799E-002 37393.05  <-- SCF
1406  -2.32585531E+004 -5.92280417E-001  -7.19199778E-003 37421.33  <-- SCF
1407  -2.32583657E+004 -6.11135234E-001  -5.20574217E-003 37447.32  <-- SCF
1408  -2.32580999E+004 -6.24051039E-001  -7.38231367E-003 37474.37  <-- SCF
1409  -2.32585311E+004 -6.66842263E-001 1.19783483E-002 37500.21  <-- SCF
1410  -2.32583453E+004 -6.26619191E-001  -5.16025816E-003 37527.10  <-- SCF
1411  -2.32590643E+004 -5.54916818E-001 1.99706505E-002 37552.48  <-- SCF
1412  -2.32597450E+004 -5.40575434E-001 1.89098888E-002 37579.88  <-- SCF
1413  -2.32601285E+004 -5.73181370E-001 1.06501545E-002 37608.21  <-- SCF
1414  -2.32601491E+004 -5.95509587E-001 5.73203816E-004 37634.98  <-- SCF
1415  -2.32607785E+004 -4.75035290E-001 1.74835573E-002 37662.99  <-- SCF
1416  -2.32605392E+004 -4.97564469E-001  -6.64581008E-003 37689.45  <-- SCF
1417  -2.32606352E+004 -5.03665740E-001 2.66468016E-003 37716.44  <-- SCF
1418  -2.32606220E+004 -5.21244244E-001  -3.66727042E-004 37741.85  <-- SCF
1419  -2.32606395E+004 -5.34104923E-001 4.87784099E-004 37768.07  <-- SCF
1420  -2.32605395E+004 -5.51946674E-001  -2.77823112E-003 37796.97  <-- SCF
1421  -2.32605629E+004 -5.79514055E-001 6.50520270E-004 37825.83  <-- SCF
1422  -2.32604765E+004 -6.32059700E-001  -2.40221213E-003 37854.55  <-- SCF
1423  -2.32607262E+004 -5.79967850E-001 6.93778684E-003 37881.64  <-- SCF
1424  -2.32610601E+004 -5.82350050E-001 9.27343719E-003 37909.45  <-- SCF
1425  -2.32603451E+004 -5.29903497E-001  -1.98601924E-002 37938.49  <-- SCF
1426  -2.32603063E+004 -5.36498266E-001  -1.07704641E-003 37962.33  <-- SCF
1427  -2.32600640E+004 -5.35544927E-001  -6.73176769E-003 37990.77  <-- SCF
1428  -2.32604146E+004 -5.64777984E-001 9.73838492E-003 38017.94  <-- SCF
1429  -2.32603692E+004 -5.21258049E-001  -1.26057729E-003 38043.06  <-- SCF
1430  -2.32599916E+004 -4.57958836E-001  -1.04873443E-002 38070.66  <-- SCF
1431  -2.32596319E+004 -4.04845439E-001  -9.99166099E-003 38098.48  <-- SCF
1432  -2.32591654E+004 -6.68268390E-001  -1.29587203E-002 38128.31  <-- SCF
1433  -2.32613863E+004 -5.70511808E-001 6.16912247E-002 38154.20  <-- SCF
1434  -2.32598490E+004 -5.68717366E-001  -4.27023415E-002 38181.80  <-- SCF
1435  -2.32602004E+004 -5.79790870E-001 9.76035082E-003 38210.86  <-- SCF
1436  -2.32601048E+004 -5.48360447E-001  -2.65515448E-003 38239.62  <-- SCF
1437  -2.32601334E+004 -5.39127735E-001 7.93555783E-004 38266.89  <-- SCF
1438  -2.32604427E+004 -5.66855991E-001 8.59357602E-003 38294.13  <-- SCF
1439  -2.32604565E+004 -5.66985174E-001 3.81349293E-004 38320.18  <-- SCF
1440  -2.32603517E+004 -5.68722198E-001  -2.91052907E-003 38345.38  <-- SCF
1441  -2.32602691E+004 -5.26411499E-001  -2.29397907E-003 38370.32  <-- SCF
1442  -2.32601367E+004 -4.88929237E-001  -3.67782732E-003 38397.48  <-- SCF
1443  -2.32600433E+004 -5.03884627E-001  -2.59458267E-003 38425.00  <-- SCF
1444  -2.32605155E+004 -5.53466122E-001 1.31162334E-002 38449.36  <-- SCF
1445  -2.32603824E+004 -5.36475314E-001  -3.69598828E-003 38473.93  <-- SCF
1446  -2.32608120E+004 -6.58244032E-001 1.19337161E-002 38499.21  <-- SCF
1447  -2.32603919E+004 -6.92511864E-001  -1.16720347E-002 38524.85  <-- SCF
1448  -2.32604355E+004 -6.65953335E-001 1.21251905E-003 38551.90  <-- SCF
1449  -2.32599797E+004 -4.33417451E-001  -1.26609862E-002 38580.44  <-- SCF
1450  -2.32606512E+004 -4.37432303E-001 1.86526407E-002 38606.25  <-- SCF
1451  -2.32606981E+004 -5.34809451E-001 1.30333172E-003 38634.38  <-- SCF
1452  -2.32605843E+004 -5.56820487E-001  -3.16223415E-003 38662.15  <-- SCF
1453  -2.32601018E+004 -5.48275967E-001  -1.34029405E-002 38691.18  <-- SCF
1454  -2.32604322E+004 -4.63933412E-001 9.17887681E-003 38717.93  <-- SCF
1455  -2.32607011E+004 -5.38097205E-001 7.46954364E-003 38746.70  <-- SCF
1456  -2.32607879E+004 -5.80755810E-001 2.41136792E-003 38775.47  <-- SCF
1457  -2.32608144E+004 -6.02188368E-001 7.35088450E-004 38802.89  <-- SCF
1458  -2.32608237E+004 -6.23619767E-001 2.57895694E-004 38828.90  <-- SCF
1459  -2.32607818E+004 -6.68409508E-001  -1.16439152E-003 38853.66  <-- SCF
1460  -2.32606146E+004 -6.63270269E-001  -4.64422560E-003 38880.13  <-- SCF
1461  -2.32605570E+004 -6.61560217E-001  -1.59768881E-003 38906.29  <-- SCF
1462  -2.32605315E+004 -7.01497184E-001  -7.08375232E-004 38932.72  <-- SCF
1463  -2.32604843E+004 -5.94719247E-001  -1.31199481E-003 38959.52  <-- SCF
1464  -2.32606355E+004 -5.27118545E-001 4.19943700E-003 38982.90  <-- SCF
1465  -2.32609460E+004 -6.90743651E-001 8.62493023E-003 39008.49  <-- SCF
1466  -2.32603459E+004 -6.91115658E-001  -1.66705160E-002 39034.65  <-- SCF
1467  -2.32605065E+004 -6.27396266E-001 4.46315485E-003 39061.79  <-- SCF
1468  -2.32592944E+004 -4.85774241E-001  -3.36703853E-002 39089.84  <-- SCF
1469  -2.32590602E+004 -4.38827018E-001  -6.50622819E-003 39118.61  <-- SCF
1470  -2.32589620E+004 -4.93340382E-001  -2.72756748E-003 39145.36  <-- SCF
1471  -2.32589969E+004 -5.40344604E-001 9.68998964E-004 39173.32  <-- SCF
1472  -2.32593061E+004 -5.68415333E-001 8.58869376E-003 39199.59  <-- SCF
1473  -2.32595947E+004 -5.74510771E-001 8.01718579E-003 39225.55  <-- SCF
1474  -2.32597804E+004 -5.76716881E-001 5.15947950E-003 39253.69  <-- SCF
1475  -2.32598384E+004 -5.11119328E-001 1.60956840E-003 39280.02  <-- SCF
1476  -2.32595120E+004 -5.01500769E-001  -9.06606110E-003 39309.37  <-- SCF
1477  -2.32592762E+004 -5.25496997E-001  -6.54938934E-003 39337.23  <-- SCF
1478  -2.32593200E+004 -5.46147802E-001 1.21647666E-003 39362.77  <-- SCF
1479  -2.32594537E+004 -5.42700052E-001 3.71455499E-003 39389.63  <-- SCF
1480  -2.32596025E+004 -5.59514655E-001 4.13199782E-003 39416.45  <-- SCF
1481  -2.32595742E+004 -5.50166545E-001  -7.85457897E-004 39442.39  <-- SCF
1482  -2.32595382E+004 -5.46622205E-001  -1.00047847E-003 39468.04  <-- SCF
1483  -2.32594691E+004 -5.52934241E-001  -1.91965234E-003 39494.23  <-- SCF
1484  -2.32593321E+004 -5.48385616E-001  -3.80401676E-003 39521.28  <-- SCF
1485  -2.32592543E+004 -5.55032877E-001  -2.16208672E-003 39548.03  <-- SCF
1486  -2.32586786E+004 -5.96128471E-001  -1.59925443E-002 39574.99  <-- SCF
1487  -2.32590704E+004 -5.19882753E-001 1.08836736E-002 39604.24  <-- SCF
1488  -2.32588721E+004 -6.11569580E-001  -5.50818460E-003 39631.34  <-- SCF
1489  -2.32602039E+004 -6.20118133E-001 3.69955770E-002 39656.91  <-- SCF
1490  -2.32605943E+004 -8.96289177E-001 1.08431695E-002 39684.50  <-- SCF
1491  -2.32615725E+004 -7.52931113E-001 2.71718787E-002 39710.20  <-- SCF
1492  -2.32611195E+004 -6.28286596E-001  -1.25832428E-002 39737.25  <-- SCF
1493  -2.32614781E+004 -6.70652892E-001 9.96098162E-003 39765.70  <-- SCF
1494  -2.32603909E+004 -6.30301543E-001  -3.01986093E-002 39793.20  <-- SCF
1495  -2.32604785E+004 -5.89724383E-001 2.43351452E-003 39823.11  <-- SCF
1496  -2.32605162E+004 -5.83714797E-001 1.04560044E-003 39850.88  <-- SCF
1497  -2.32603444E+004 -5.73523310E-001  -4.77225746E-003 39877.66  <-- SCF
1498  -2.32602921E+004 -5.62463295E-001  -1.45120157E-003 39904.62  <-- SCF
1499  -2.32602037E+004 -5.43296782E-001  -2.45543939E-003 39933.28  <-- SCF
1500  -2.32611494E+004 -6.74949277E-001 2.62694846E-002 39962.92  <-- SCF
------------------------------------------------------------------------ <-- SCF
*Warning* max. SCF cycles performed but system has not reached the groundstate.
这是上面的部分

卡开发发 · 发表于 Post on 2016-10-15 11:07:27

hxwyy2005 发表于 2016-10-15 10:07
Pseudo atomic calculation performed for O 2s2 2p4

Converged in 23 iterations to a total energ ...

net spin of system : 12.00

说好的磁矩是1呢？

plane wave basis set cut-off : 300.0000 eV

f电子系统300eV的截断能恐怕偏低

Files used for pseudopotentials:
O O_00PBE.usp
Ce Ce_00PBE.usp

体系内也没有Cu啊，完全就是闭壳层系统，不必自旋极化计算

Warning: There are no empty bands for at least one kpoint and spin; this may
      slow the convergence and/or lead to an inaccurate groundstate.
      If this warning persists, you should consider increasing nextra_bands
      and/or reducing smearing_width in the param file.
      Recommend using nextra_bands of about 66.

程序已经提示空带数不够了，当然也和前面自旋极化的设置有一定的关系，保险起见还是增加一下空带数目比较好。

请大侠从头来过

hxwyy2005 · 发表于 Post on 2016-10-16 15:35:28

不好意思,这是从一个已经计算成功的使用vasp软件计算过得CeO2例子，想说明模型并没有错，
Pseudo atomic calculation performed for O 2s2 2p4

Converged in 23 iterations to a total energy of -429.5705 eV

Pseudo atomic calculation performed for Cu 3d10 4s1

Converged in 52 iterations to a total energy of -1472.4645 eV

Pseudo atomic calculation performed for Ce 4f1 5s2 5p6 5d1 6s2

Converged in 25 iterations to a total energy of -1055.3538 eV

Calculation parallelised over 12 processes.
Data is distributed by G-vector(6-way) and k-point(2-way)

************************************ Title ************************************
CASTEP calculation from Materials Studio

***************************** General Parameters ******************************

output verbosity                            : normal  (1)
write checkpoint data to                      : 111.check
type of calculation                         : geometry optimization
stress calculation                            : off
density difference calculation                : off
electron localisation func (ELF) calculation : off
Hirshfeld analysis                            : on
unlimited duration calculation
timing information                            : on
memory usage estimate                         : on
write final potential to formatted file       : off
write final density to formatted file       : off
write BibTeX reference list                   : on
checkpoint writing                            : both castep_bin and check files

output       length unit                   : A
output          mass unit                   : amu
output          time unit                   : ps
output       charge unit                   : e
output          spin unit                   : hbar/2
output       energy unit                   : eV
output       force unit                   : eV/A
output    velocity unit                   : A/ps
output    pressure unit                   : GPa
output    inv_length unit                   : 1/A
output    frequency unit                   : cm-1
output force constant unit                   : eV/A**2
output       volume unit                   : A**3
output IR intensity unit                   : (D/A)**2/amu
output       dipole unit                   : D
output       efield unit                   : eV/A/e
output       entropy unit                   : J/mol/K

wavefunctions paging                         : none
random number generator seed                : randomised (80028079)
data distribution                            : optimal for this architecture
optimization strategy                         : balance speed and memory

*********************** Exchange-Correlation Parameters ***********************

using functional                            : Perdew Burke Ernzerhof
Divergence correction                         : off
relativistic treatment                      : Koelling-Harmon
DFT+D: Semi-empirical dispersion correction : off

************************* Pseudopotential Parameters **************************

pseudopotential representation                : reciprocal space
<beta|phi> representation                   : reciprocal space

**************************** Basis Set Parameters *****************************

plane wave basis set cut-off                : 400.0000 eV
size of standard grid                         :    1.5000
size of fine gmax                         : 15.3695 1/A
largest prime factor in FFT                   :       5
finite basis set correction                   : none

**************************** Electronic Parameters ****************************

number of  electrons                         :  299.0
net charge of system                         :  0.000
net spin of system                         :  1.000
number of  up  spins                         :  150.0
number of down spins                         :  149.0
treating system as spin-polarized
number of bands                               :       196

********************* Electronic Minimization Parameters **********************

Method: Treating system as metallic with density mixing treatment of electrons,
      and number of  SD  steps             :       1
      and number of  CG  steps             :       4

total energy / atom convergence tol.          : 0.2000E-05 eV
eigen-energy convergence tolerance          : 0.3776E-06 eV
max force / atom convergence tol.             : ignored
convergence tolerance window                :       3 cycles
max. number of SCF cycles                   :    2500
number of fixed-spin iterations             :       6
smearing scheme                               : Gaussian
smearing width                               : 0.2000    eV
Fermi energy convergence tolerance          : 0.2721E-13 eV
periodic dipole correction                   : NONE

************************** Density Mixing Parameters **************************

density-mixing scheme                         : Pulay
max. length of mixing history                :       20
charge density mixing amplitude             : 0.5000
spin density mixing amplitude             :  2.000
cut-off energy for mixing                   :  400.0    eV
charge density mixing g-vector                :  1.500    1/A
spin density mixing g-vector                :  1.500    1/A

*********************** Population Analysis Parameters ************************

Population analysis with cutoff             :  3.000    A

********************** Geometry Optimization Parameters ***********************

optimization method                         : BFGS
variable cell method                         : fixed basis quality
max. number of steps                         :       500
estimated bulk modulus                      :  500.0    GPa
estimated <frequency>                         :  1668.    cm-1
geom line minimiser                         : on
with line minimiser tolerance                :    0.4000
  with spin fully able to relax for all steps
total energy convergence tolerance          : 0.2000E-04 eV/atom
      max ionic |force| tolerance          : 0.5000E-01 eV/A
max ionic |displacement| tolerance          : 0.2000E-02 A
max |stress component| tolerance          : 0.1000    GPa
convergence tolerance window                :       2 steps
backup results every                         :       5 steps

*******************************************************************************


                        -------------------------------
                                    Unit Cell
                        -------------------------------
      Real Lattice(A)                   Reciprocal Lattice(1/A)
6.6270862  -3.8261500 0.0000000       0.9481068 0.0000000 0.0000000
0.0000000 7.6523000 0.0000000       0.4740534 0.8210846 0.0000000
0.0000000 0.0000000  22.8100999    -0.0000000 0.0000000 0.2754563

                     Lattice parameters(A)    Cell Angles
                  a = 7.652300       alpha = 90.000000
                  b = 7.652300       beta  = 90.000000
                  c = 22.810100       gamma =  120.000000

                     Current cell volume = 1156.756085    A**3

                        -------------------------------
                                 Cell Contents
                        -------------------------------
                     Total number of ions in cell = 37
                  Total number of species in cell = 3
                     Max number of any one species = 24

         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
         x  Element Atom       Fractional coordinates of atoms  x
         x          Number          u       v       w    x
         x----------------------------------------------------------x
         x  O          1       0.000419 0.000956  -0.010232 x
         x  O          2       0.167712 0.335530 0.133622 x
         x  O          3       0.315672 0.157702 0.279705 x
         x  O          4       0.190629 0.381343 0.360466 x
         x  O          5       -0.000686  -0.001272 0.206105 x
         x  O          6       0.330919 0.165538 0.063395 x
         x  O          7       0.500546 0.001202  -0.009550 x
         x  O          8       0.666778 0.333675 0.131393 x
         x  O          9       0.841929 0.157709 0.279693 x
         x  O          10       0.665673 0.331397 0.344189 x
         x  O          11       0.504730 0.009571 0.206619 x
         x  O          12       0.834504 0.165549 0.063396 x
         x  O          13       -0.000148 0.500547  -0.009528 x
         x  O          14       0.167795 0.832251 0.133450 x
         x  O          15       0.333226 0.666508 0.271275 x
         x  O          16       0.190462 0.809997 0.360171 x
         x  O          17       -0.009627 0.495365 0.206869 x
         x  O          18       0.333279 0.666682 0.063111 x
         x  O          19       0.500574 0.500547  -0.009526 x
         x  O          20       0.664357 0.832256 0.133448 x
         x  O          21       0.841710 0.683491 0.280735 x
         x  O          22       0.619567 0.810055 0.360157 x
         x  O          23       0.504901 0.495356 0.206869 x
         x  O          24       0.834684 0.669477 0.063332 x
         x  Cu          1       0.334493 0.668936 0.391632 x
         x  Ce          1       -0.000442  -0.000721 0.313126 x
         x  Ce          2       0.332024 0.165351 0.167754 x
         x  Ce          3       0.166907 0.333943 0.026651 x
         x  Ce          4       0.502493 0.005074 0.308839 x
         x  Ce          5       0.833227 0.165368 0.167752 x
         x  Ce          6       0.666906 0.333944 0.026829 x
         x  Ce          7       -0.004808 0.496315 0.308797 x
         x  Ce          8       0.333096 0.666274 0.168643 x
         x  Ce          9       0.166989 0.833846 0.026533 x
         x  Ce       10       0.501063 0.496320 0.308788 x
         x  Ce       11       0.833734 0.667560 0.167585 x
         x  Ce       12       0.666732 0.833849 0.026534 x
         xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx

                     No user defined ionic velocities

                        -------------------------------
                                 Details of Species
                        -------------------------------

                           Mass of species in AMU
                                 O 15.9989996
                                 Cu 63.5460014
                                 Ce  140.1199951

                        Electric Quadrupole Moment (Barn)
                                 O -0.0255800 Isotope 17
                                 Cu -0.2200000 Isotope 63
                                 Ce 1.0000000 No Isotope Defined

                        Files used for pseudopotentials:
                                 O O_00PBE.usp
                                 Cu Cu_00PBE.usp
                                 Ce Ce_00PBE.usp

                        -------------------------------
                           k-Points For BZ Sampling
                        -------------------------------
                     MP grid size for SCF calculation is  2  2  1
                        with an offset of 0.000  0.000  0.000
                     Number of kpoints used =          2

                        -------------------------------
                           Symmetry and Constraints
                        -------------------------------

                  Maximum deviation from symmetry =  0.00000       ANG

      There are no symmetry operations specified or generated for this cell
                  Number of ionic constraints    =       72
                  Point group of crystal =    1: C1, 1, 1
                  Space group of crystal =    1: P1, P 1

                     Centre of mass is NOT constrained
         Set iprint > 1 for details of linear ionic constraints

                     Number of cell constraints= 6
                     Cell constraints are:  0 0 0 0 0 0

                     External pressure/stress (GPa)
                        0.00000 0.00000 0.00000
                                 0.00000 0.00000
                                          0.00000

+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
|                                                    Memory       Disk |
| Model and support data                            126.2 MB    113.4 MB |
| Electronic energy minimisation requirements       60.1 MB       0.0 MB |
|                                              ----------------------------- |
| Approx. total storage required per process       186.3 MB    113.4 MB |
|                                                                            |
| Requirements will fluctuate during execution and may exceed these estimates |
*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy, E    =  -24764.49124797    eV
Current free energy (E-TS)  =  -24764.50236165    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -24764.49680481    eV

  ****************************************************************************
  Warning: electronic minimisation did not converge when finding ground state.
  ****************************************************************************
  Writing checkpoint file...

Writing analysis data to 111.castep_bin

Writing model to 111.check

Overall parallel efficiency rating: Very good (84%)

Data was distributed by:-
G-vector (6-way); efficiency rating: Very good (85%)
k-point (2-way); efficiency rating: Ideal (100%)
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
您看这个也是说的空带问题是吧，空带我曾经加到30%了，还显示这样的错误，这个也不能增加太多吧

hxwyy2005 · 发表于 Post on 2016-10-16 15:36:35

Warning: There are no empty bands for at least one kpoint and spin; this may
      slow the convergence and/or lead to an inaccurate groundstate.
      If this warning persists, you should consider increasing nextra_bands
      and/or reducing smearing_width in the param file.
      Recommend using nextra_bands of about 66. 不好意思贴全了发不过来

卡开发发 · 发表于 Post on 2016-10-16 17:41:03

本帖最后由卡开发发于 2016-10-16 17:49 编辑

hxwyy2005 发表于 2016-10-16 15:35
不好意思,这是从一个已经计算成功的使用vasp软件计算过得CeO2例子，想说明模型并没有错，
Pseudo atomic c ...

也就是说你先前发的结构根本不是你想问的吧。

空带数目的问题，这个问题程序已经很好的提示

you should consider increasing nextra_bands and/or reducing smearing_width in the param file.

除了增加空带数目，你也可以减小展宽啊，CeO2本来就不需要很大展宽，而且空带用到30%也不算大。

除了上述问题，可以适当减小density-mixing中的charge来减小振荡，这是所有参数合理之后解决难收敛的一种方式。

最后，建议六方格子如果采用偶数k点的话手工平移half grid，或者索性就使用奇数好了，

We strongly recommend to use only Gamma centered grids for hexagonal lattices. Many tests we have performed indicate that the energy converges significantly faster with Gamma centered grids than with standard Monkhorst Pack grids. Grids generated with the “M” setting in the third line, in fact do not have full hexagonal symmerty

CASTEP没有Gamma这样的只能模式，只能手工做。
哦，还有，max iteration并不是设置很大一定就能够收敛的，有时候时间费掉很多还不见得能收敛，大多数人容忍极限应该都是200step吧。这问题老生常谈了http://sobereva.com/61。

hxwyy2005 · 发表于 Post on 2016-10-17 07:51:35

卡开发发发表于 2016-10-16 17:41
也就是说你先前发的结构根本不是你想问的吧。

空带数目的问题，这个问题程序已经很好的提示

非常非常非常感谢您的回答，

这些问题对我这种菜鸟差不多都是第一次见到，我一个个学习，不懂的地方再和您请教，希望您不吝赐教

hxwyy2005 · 发表于 Post on 2016-10-17 08:00:38

卡开发发发表于 2016-10-16 17:41
也就是说你先前发的结构根本不是你想问的吧。

空带数目的问题，这个问题程序已经很好的提示

再骚扰您一次，加一个Cu原子的话intial spin设为1没错吧，有人质疑这个设置

卡开发发 · 发表于 Post on 2016-10-17 18:32:46

hxwyy2005 发表于 2016-10-17 08:00
再骚扰您一次，加一个Cu原子的话intial spin设为1没错吧，有人质疑这个设置

难说，不排除相邻格点的Cu的电子能够与之配对，虽然这样的情况可能不多见，你可以都做做看。

雨滴之泪137 · 发表于 Post on 2018-7-30 21:30:02

楼主的问题是怎么解决的，最近我算氧化物体系也出现了不收敛的问题
*Warning* max. SCF cycles performed but system has not reached the groundstate.
求指点

巴拉巴拉小魔仙 · 发表于 Post on 2022-7-13 09:12:39

卡开发发发表于 2016-10-17 18:32
难说，不排除相邻格点的Cu的电子能够与之配对，虽然这样的情况可能不多见，你可以都做做看。

您好，我想问下使用castap计算声子谱的时候，使用DFPT，计算的时候总是显示任务失败，
楼主的问题是怎么解决的，最近我算氧化物体系也出现了不收敛的问题
*Warning* max. SCF cycles performed but system has not reached the groundstate.
显示这个，想问下应该调整什么？

卡开发发 · 发表于 Post on 2022-7-14 09:59:29

巴拉巴拉小魔仙发表于 2022-7-13 09:12
您好，我想问下使用castap计算声子谱的时候，使用DFPT，计算的时候总是显示任务失败，
楼主的问题是怎么 ...

你的自洽场计算没收敛，如果之前计算收敛，结构磁矩各个方面都设置合理，可以适当调整一些SCF迭代相关的参数，例如density mixing。

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[CASTEP/Dmol3/MS] 用castep优化CeO2体系总不收敛

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