argument 1 = example2b.nw argument 2 = -np argument 3 = 6 ============================== echo of input deck ============================== title "B12 LDA/20Ry - constant temperature annealing example" echo start b12.anneal2 scratch_dir ./scratch permanent_dir ./perm2 charge 0 #### icosahedral structure #### geometry B 1.06848703 -1.06977718 -0.27191204 B -0.41738004 -1.54046760 0.30786278 B 1.54044867 0.41755176 0.31097113 B -1.53464475 -0.41595403 -0.30802728 B 0.41455946 1.53816406 -0.30497372 B -1.06506013 1.06638042 0.26996858 B 0.69163266 -0.69066193 1.27228704 B -0.26229140 -0.90393650 -1.22051191 B 0.89747884 0.25958856 -1.21386685 B -0.69798902 0.69567491 -1.28227908 B 0.26356093 0.90344215 1.22217740 B -0.89880225 -0.26000463 1.21830395 end nwpw simulation_cell boundary_conditions aperiodic SC 20.0 end cutoff 10.0 lmbfgs Car-Parrinello Nose-Hoover 250.0 3500.0 250.0 3500.0 #Tion=Telc=3500K, relaxation periods=250au fake_mass 500.0 time_step 5.0 loop 10 1000 scaling 1.0 1.0 emotion_filename b12.10.emotion xyz_filename b12.10.xyz end rotation off end task pspw energy set cpmd:init_velocities_temperature 3500.0 task pspw car-parrinello unset cpmd:init_velocities_temperature nwpw Car-Parrinello SA_decay 4.134d4 4.134d4 #decay rate in units of au (1au=4.1889e-17seconds) Nose-Hoover 250.0 3500.0 250.0 3500.0 #Tion=Telc=3500K, relaxation periods=250au loop 10 5000 emotion_filename b12.11.emotion xyz_filename b12.11.xyz end end task pspw car-parrinello task pspw optimize ignore #final optimization ================================================================================ Northwest Computational Chemistry Package (NWChem) 5.1.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009, 2010 Pacific Northwest National Laboratory, Battelle Memorial Institute. >>> All Rights Reserved <<< DISCLAIMER ---------- This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor Battelle, nor any of their employees, MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. LIMITED USE ----------- This software (including any documentation) is being made available to you for your internal use only, solely for use in performance of work directly for the U.S. Federal Government or work under contracts with the U.S. Department of Energy or other U.S. Federal Government agencies. This software is a version which has not yet been evaluated and cleared for commercialization. Adherence to this notice may be necessary for the author, Battelle Memorial Institute, to successfully assert copyright in and commercialize this software. This software is not intended for duplication or distribution to third parties without the permission of the Manager of Software Products at Pacific Northwest National Laboratory, Richland, Washington, 99352. ACKNOWLEDGMENT -------------- This software and its documentation were produced with Government support under Contract Number DE-AC05-76RL01830 awarded by the United States Department of Energy. The Government retains a paid-up non-exclusive, irrevocable worldwide license to reproduce, prepare derivative works, perform publicly and display publicly by or for the Government, including the right to distribute to other Government contractors. Job information --------------- hostname = seattle-1 program = nwchem date = Tue Aug 10 16:25:23 2010 compiled = Wed_Jul_21_12:26:22_2010 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development input = example2b.nw prefix = b12.anneal2. data base = ./perm2/b12.anneal2.db status = startup nproc = 6 time left = -1s Memory information ------------------ heap = 13107201 doubles = 100.0 Mbytes stack = 13107201 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./perm2 0 scratch = ./scratch NWChem Input Module ------------------- B12 LDA/20Ry - constant temperature annealing example ----------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) C1 symmetry detected ------ auto-z ------ autoz: excessive number of variables 570 30 AUTOZ failed to generate good internal coordinates. Cartesian coordinates will be used in optimizations. Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 0.93634237 0.06557939 -1.21613577 2 B 5.0000 0.95132923 -1.29269506 -0.25678433 3 B 5.0000 0.63268543 1.45622156 -0.35094518 4 B 5.0000 -0.62913960 -1.45053548 0.35094623 5 B 5.0000 -0.94926117 1.28937441 0.25929531 6 B 5.0000 -0.93407148 -0.06545737 1.21145744 7 B 5.0000 1.56679175 0.19349581 0.28601914 8 B 5.0000 -0.37990653 -0.91649189 -1.17951725 9 B 5.0000 -0.56767363 0.71479184 -1.23010020 10 B 5.0000 -1.57925546 -0.19597576 -0.28798885 11 B 5.0000 0.38187035 0.91728639 1.17989423 12 B 5.0000 0.57028874 -0.71559385 1.23385923 Atomic Mass ----------- B 11.009310 Effective nuclear repulsion energy (a.u.) 412.2264810027 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 12 geometry B 0.93634237 0.06557939 -1.21613577 B 0.95132923 -1.29269506 -0.25678433 B 0.63268543 1.45622156 -0.35094518 B -0.62913960 -1.45053548 0.35094623 B -0.94926117 1.28937441 0.25929531 B -0.93407148 -0.06545737 1.21145744 B 1.56679175 0.19349581 0.28601914 B -0.37990653 -0.91649189 -1.17951725 B -0.56767363 0.71479184 -1.23010020 B -1.57925546 -0.19597576 -0.28798885 B 0.38187035 0.91728639 1.17989423 B 0.57028874 -0.71559385 1.23385923 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 B | 1 B | 3.14257 | 1.66298 3 B | 1 B | 3.14777 | 1.66573 4 B | 2 B | 3.21372 | 1.70063 5 B | 3 B | 3.21963 | 1.70376 6 B | 4 B | 3.13484 | 1.65889 6 B | 5 B | 3.12943 | 1.65602 7 B | 1 B | 3.08801 | 1.63410 7 B | 2 B | 3.20819 | 1.69770 7 B | 3 B | 3.20293 | 1.69492 8 B | 1 B | 3.10417 | 1.64266 8 B | 2 B | 3.14238 | 1.66288 8 B | 4 B | 3.09917 | 1.64001 9 B | 1 B | 3.09577 | 1.63821 9 B | 3 B | 3.14143 | 1.66238 9 B | 5 B | 3.10172 | 1.64136 9 B | 8 B | 3.10451 | 1.64283 10 B | 4 B | 3.20969 | 1.69849 10 B | 5 B | 3.21957 | 1.70372 10 B | 6 B | 3.09456 | 1.63757 10 B | 8 B | 3.13513 | 1.65904 10 B | 9 B | 3.12826 | 1.65541 11 B | 3 B | 3.10331 | 1.64220 11 B | 5 B | 3.13823 | 1.66068 11 B | 6 B | 3.10427 | 1.64271 11 B | 7 B | 3.12058 | 1.65134 12 B | 2 B | 3.10528 | 1.64325 12 B | 4 B | 3.13848 | 1.66081 12 B | 6 B | 3.09724 | 1.63899 12 B | 7 B | 3.11539 | 1.64859 12 B | 11 B | 3.10784 | 1.64460 ------------------------------------------------------------------------------ number of included internuclear distances: 30 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 B | 1 B | 3 B | 112.57 2 B | 1 B | 7 B | 61.98 1 B | 8 B | 2 B | 60.41 2 B | 1 B | 9 B | 109.69 3 B | 1 B | 7 B | 61.80 3 B | 1 B | 8 B | 109.97 1 B | 9 B | 3 B | 60.61 7 B | 1 B | 8 B | 109.60 7 B | 1 B | 9 B | 109.33 8 B | 1 B | 9 B | 60.10 1 B | 2 B | 4 B | 105.88 2 B | 1 B | 7 B | 61.98 2 B | 8 B | 1 B | 60.41 1 B | 2 B | 12 B | 103.55 4 B | 2 B | 7 B | 107.69 2 B | 8 B | 4 B | 61.98 2 B | 12 B | 4 B | 61.95 7 B | 2 B | 8 B | 105.64 2 B | 12 B | 7 B | 62.09 8 B | 2 B | 12 B | 103.79 1 B | 3 B | 5 B | 105.88 3 B | 1 B | 7 B | 61.80 3 B | 9 B | 1 B | 60.61 1 B | 3 B | 11 B | 103.77 5 B | 3 B | 7 B | 107.71 3 B | 9 B | 5 B | 62.09 3 B | 11 B | 5 B | 62.10 7 B | 3 B | 9 B | 105.33 3 B | 11 B | 7 B | 61.94 9 B | 3 B | 11 B | 103.67 2 B | 4 B | 6 B | 106.18 4 B | 8 B | 2 B | 61.98 2 B | 4 B | 10 B | 108.47 4 B | 12 B | 2 B | 61.95 6 B | 4 B | 8 B | 103.89 4 B | 6 B | 10 B | 62.02 4 B | 6 B | 12 B | 60.47 4 B | 8 B | 10 B | 61.97 8 B | 4 B | 12 B | 104.02 10 B | 4 B | 12 B | 106.09 3 B | 5 B | 6 B | 106.11 5 B | 9 B | 3 B | 62.09 3 B | 5 B | 10 B | 108.28 5 B | 11 B | 3 B | 62.10 6 B | 5 B | 9 B | 103.49 5 B | 6 B | 10 B | 62.30 5 B | 6 B | 11 B | 60.45 5 B | 9 B | 10 B | 62.23 9 B | 5 B | 11 B | 103.78 10 B | 5 B | 11 B | 106.21 4 B | 6 B | 5 B | 112.74 4 B | 6 B | 10 B | 62.02 4 B | 6 B | 11 B | 110.02 4 B | 6 B | 12 B | 60.47 5 B | 6 B | 10 B | 62.30 5 B | 6 B | 11 B | 60.45 5 B | 6 B | 12 B | 109.93 10 B | 6 B | 11 B | 110.22 10 B | 6 B | 12 B | 110.03 11 B | 6 B | 12 B | 60.15 7 B | 1 B | 2 B | 61.98 7 B | 1 B | 3 B | 61.80 1 B | 7 B | 11 B | 104.78 1 B | 7 B | 12 B | 104.60 2 B | 7 B | 3 B | 109.40 2 B | 7 B | 11 B | 107.26 7 B | 12 B | 2 B | 62.09 7 B | 11 B | 3 B | 61.94 3 B | 7 B | 12 B | 107.08 7 B | 12 B | 11 B | 60.19 1 B | 8 B | 2 B | 60.41 1 B | 8 B | 4 B | 109.71 8 B | 1 B | 9 B | 60.10 1 B | 8 B | 10 B | 109.37 2 B | 8 B | 4 B | 61.98 2 B | 8 B | 9 B | 109.47 2 B | 8 B | 10 B | 112.26 4 B | 8 B | 9 B | 109.55 4 B | 8 B | 10 B | 61.97 8 B | 9 B | 10 B | 60.40 1 B | 9 B | 3 B | 60.61 1 B | 9 B | 5 B | 110.15 9 B | 1 B | 8 B | 60.10 1 B | 9 B | 10 B | 109.76 3 B | 9 B | 5 B | 62.09 3 B | 9 B | 8 B | 110.12 3 B | 9 B | 10 B | 112.68 5 B | 9 B | 8 B | 110.26 5 B | 9 B | 10 B | 62.23 8 B | 9 B | 10 B | 60.40 4 B | 10 B | 5 B | 108.44 10 B | 6 B | 4 B | 62.02 10 B | 8 B | 4 B | 61.97 4 B | 10 B | 9 B | 106.18 10 B | 6 B | 5 B | 62.30 5 B | 10 B | 8 B | 106.50 10 B | 9 B | 5 B | 62.23 6 B | 10 B | 8 B | 104.00 6 B | 10 B | 9 B | 103.68 10 B | 9 B | 8 B | 60.40 3 B | 11 B | 5 B | 62.10 3 B | 11 B | 6 B | 109.67 3 B | 11 B | 7 B | 61.94 3 B | 11 B | 12 B | 109.81 11 B | 6 B | 5 B | 60.45 5 B | 11 B | 7 B | 111.92 5 B | 11 B | 12 B | 109.42 6 B | 11 B | 7 B | 108.84 11 B | 6 B | 12 B | 60.15 11 B | 12 B | 7 B | 60.19 2 B | 12 B | 4 B | 61.95 2 B | 12 B | 6 B | 109.86 2 B | 12 B | 7 B | 62.09 2 B | 12 B | 11 B | 110.21 12 B | 6 B | 4 B | 60.47 4 B | 12 B | 7 B | 112.02 4 B | 12 B | 11 B | 109.83 6 B | 12 B | 7 B | 109.16 12 B | 6 B | 11 B | 60.15 7 B | 12 B | 11 B | 60.19 ------------------------------------------------------------------------------ number of included internuclear angles: 120 ============================================================================== **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 16:25:23 2010 <<< ================ input data ======================== library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/> Generating 1d pseudopotential for B Generated formatted_filename: ./perm2/B.vpp random planewave guess, initial psi: b12.anneal2.movecs - spin, nalpha, nbeta: 1 18 0 input psi filename:./perm2/b12.anneal2.movecs Warning - Gram-Schmidt being performed on psi: 18.0000000000000 11.1572601654313 18.0000000000000 6.84273983456871 number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 16:25:26 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed 10 -0.3215007695E+02 -0.40801E+00 0.23059E+01 - 10 steepest descent iterations performed 20 -0.3334993740E+02 -0.37586E-01 0.26018E-01 - 10 steepest descent iterations performed 30 -0.3351000403E+02 -0.46227E-02 0.57103E-02 40 -0.3353226131E+02 -0.14466E-02 0.95592E-03 50 -0.3353921816E+02 -0.48997E-03 0.43605E-03 60 -0.3354442679E+02 -0.42487E-03 0.80523E-03 70 -0.3354781174E+02 -0.25912E-03 0.43509E-03 80 -0.3355038321E+02 -0.16074E-03 0.55626E-03 90 -0.3355108418E+02 -0.36283E-04 0.56190E-04 100 -0.3355132411E+02 -0.13782E-04 0.31035E-04 110 -0.3355143278E+02 -0.11090E-04 0.11212E-04 120 -0.3355151241E+02 -0.34512E-05 0.17792E-04 130 -0.3355152630E+02 -0.10113E-05 0.10505E-05 140 -0.3355153402E+02 -0.52397E-06 0.10096E-05 150 -0.3355153757E+02 -0.30786E-06 0.67058E-06 160 -0.3355153955E+02 -0.78975E-07 0.28623E-06 170 -0.3355153962E+02 -0.67811E-07 0.69489E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 16:25:55 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3355153962E+02 ( -0.27960E+01/ion) total orbital energy: -0.1557197481E+02 ( -0.86511E+00/electron) hartree energy : 0.1703017803E+03 ( 0.94612E+01/electron) exc-corr energy : -0.1279111778E+02 ( -0.71062E+00/electron) ion-ion energy : 0.1484015332E+03 ( 0.12367E+02/ion) kinetic (planewave) : 0.2384360112E+02 ( 0.13246E+01/electron) V_local (planewave) : -0.3632504281E+03 ( -0.20181E+02/electron) V_nl (planewave) : -0.5690825993E-01 ( -0.31616E-02/electron) V_Coul (planewave) : 0.3406035606E+03 ( 0.18922E+02/electron) V_xc. (planewave) : -0.1671180009E+02 ( -0.92843E+00/electron) Virial Coefficient : -0.1653088212E+01 orbital energies: -0.1505188E+00 ( -4.096eV) -0.2463638E+00 ( -6.704eV) -0.2469362E+00 ( -6.720eV) -0.2503025E+00 ( -6.811eV) -0.3375542E+00 ( -9.185eV) -0.3423686E+00 ( -9.316eV) -0.3431299E+00 ( -9.337eV) -0.3439628E+00 ( -9.360eV) -0.3763256E+00 ( -10.240eV) -0.4658973E+00 ( -12.678eV) -0.4669827E+00 ( -12.707eV) -0.4776210E+00 ( -12.997eV) -0.4781013E+00 ( -13.010eV) -0.4804031E+00 ( -13.073eV) -0.6477701E+00 ( -17.627eV) -0.6521412E+00 ( -17.746eV) -0.6528729E+00 ( -17.766eV) -0.8267354E+00 ( -22.497eV) Total PSPW energy : -0.3355153962E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( -0.0002, 0.0001, -0.0002 ) spin down ( -0.0002, 0.0001, -0.0002 ) total ( -0.0002, 0.0001, -0.0002 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0009, -0.0008, -0.0003 ) == Crystal Dipole == mu = ( -0.0256, -0.0328, -0.0017 ) au |mu| = 0.0416 au, 0.1058 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0060, -0.0033, 0.0083 ) au |mu| = 0.0108 au, 0.0274 Debye output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.251416E+01 main loop : 0.290688E+02 epilogue : 0.164187E+00 total : 0.317472E+02 cputime/step: 0.737788E-01 ( 394 evalulations, 161 linesearches) Time spent doing total step FFTs : 0.645413E+01 0.163810E-01 dot products : 0.468412E+01 0.118886E-01 geodesic : 0.479519E+01 0.121705E-01 ffm_dgemm : 0.354827E+00 0.900575E-03 fmf_dgemm : 0.148730E+01 0.377488E-02 m_diagonalize : 0.137392E-01 0.348711E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.486242E+00 0.123412E-02 local pseudopotentials : 0.426888E-01 0.108347E-03 non-local pseudopotentials : 0.286145E+01 0.726255E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.484052E-01 0.122856E-03 phase factors : 0.309944E-04 0.786660E-07 masking and packing : 0.187740E+01 0.476496E-02 queue fft : 0.124514E+02 0.316026E-01 queue fft (serial) : 0.693338E+01 0.175974E-01 queue fft (message passing): 0.534092E+01 0.135556E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 16:25:55 2010 <<< Task times cpu: 26.4s wall: 31.7s NWChem Input Module ------------------- >>>> PSPW Parallel Module - Car-Parrinello <<<< **************************************************** * * * Car-Parrinello microcluster calculation * * * * [ extended Lagrangian molecular ] * * [ dynamics simulation ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.00 06/01/99 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 16:25:55 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs Generated initial wavefunctions velocities: b12.anneal2.vmovecs input vpsi filename:./perm2/b12.anneal2.vmovecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge= 0.000 atomic composition: B : 12 initial position of ions: 1 B ( 1.76943 0.12393 -2.29816 ) - atomic mass= 11.009 2 B ( 1.79775 -2.44284 -0.48525 ) - atomic mass= 11.009 3 B ( 1.19560 2.75186 -0.66319 ) - atomic mass= 11.009 4 B ( -1.18890 -2.74111 0.66319 ) - atomic mass= 11.009 5 B ( -1.79384 2.43656 0.49000 ) - atomic mass= 11.009 6 B ( -1.76514 -0.12370 2.28932 ) - atomic mass= 11.009 7 B ( 2.96081 0.36565 0.54050 ) - atomic mass= 11.009 8 B ( -0.71792 -1.73192 -2.22896 ) - atomic mass= 11.009 9 B ( -1.07275 1.35076 -2.32455 ) - atomic mass= 11.009 10 B ( -2.98436 -0.37034 -0.54422 ) - atomic mass= 11.009 11 B ( 0.72163 1.73342 2.22968 ) - atomic mass= 11.009 12 B ( 1.07769 -1.35228 2.33166 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: 1 B ( 0.00032 -0.00001 0.00008 ) 2 B ( -0.00129 0.00031 0.00089 ) 3 B ( -0.00032 -0.00090 0.00003 ) 4 B ( -0.00054 -0.00044 0.00034 ) 5 B ( 0.00063 -0.00098 -0.00059 ) 6 B ( 0.00002 0.00084 0.00085 ) 7 B ( -0.00102 0.00081 -0.00068 ) 8 B ( 0.00105 -0.00045 -0.00117 ) 9 B ( 0.00018 0.00109 0.00016 ) 10 B ( 0.00013 0.00054 -0.00068 ) 11 B ( -0.00031 -0.00043 0.00079 ) 12 B ( 0.00116 -0.00039 -0.00004 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > volume : 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: translation contrained rotation constrained time step= 5.00 ficticious mass= 500.0 cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) maximum iterations = 10000 ( 10 inner 1000 outer ) initial kinetic energy: 0.00000E+00 (psi) 0.16626E+00 (ion) 0.94406E-34 (c.o.m.) after scaling: 0.00000E+00 (psi) 0.16626E+00 (ion) increased energy: 0.00000E+00 (psi) 0.00000E+00 (ion) Nose-Hoover Simulation - Thermostat Parameters: link = 1 Te = 3500.00 Qe = 0.167E+03 2*pi/we= 0.250E+03 Ee0= 0.263E-01 link = 1 Tr = 3500.00 Qr = 0.105E+04 2*pi/wr= 0.250E+03 Er0= 0.166E+00 ============ Car-Parrinello iteration ============== >>> ITERATION STARTED AT Tue Aug 10 16:25:57 2010 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.3338735804E+02 -0.3354101618E+02 0.19729E-01 0.14826E+00 3239.97 20 -0.3338701286E+02 -0.3351935756E+02 0.26789E-01 0.17200E+00 3331.13 30 -0.3338677476E+02 -0.3347838528E+02 0.42794E-01 0.17999E+00 3452.15 40 -0.3338676310E+02 -0.3344039538E+02 0.39573E-01 0.16004E+00 3497.76 50 -0.3338700619E+02 -0.3341052850E+02 0.29418E-01 0.13505E+00 3406.14 60 -0.3338707150E+02 -0.3338730485E+02 0.24805E-01 0.14565E+00 3322.04 70 -0.3338688664E+02 -0.3336579900E+02 0.24815E-01 0.19448E+00 3359.84 80 -0.3338685033E+02 -0.3334655906E+02 0.25504E-01 0.21601E+00 3498.28 90 -0.3338697578E+02 -0.3333466697E+02 0.22061E-01 0.16861E+00 3559.28 100 -0.3338715781E+02 -0.3332844775E+02 0.19084E-01 0.13334E+00 3510.68 110 -0.3338703641E+02 -0.3332579422E+02 0.23222E-01 0.14332E+00 3450.62 120 -0.3338674000E+02 -0.3332259293E+02 0.32166E-01 0.18720E+00 3454.81 130 -0.3338661537E+02 -0.3331587094E+02 0.33379E-01 0.20156E+00 3513.94 140 -0.3338673594E+02 -0.3330805290E+02 0.26123E-01 0.15889E+00 3533.27 150 -0.3338690524E+02 -0.3329940089E+02 0.20318E-01 0.13026E+00 3494.52 160 -0.3338678186E+02 -0.3328985564E+02 0.21287E-01 0.14474E+00 3453.25 170 -0.3338648213E+02 -0.3327952010E+02 0.28629E-01 0.19408E+00 3461.56 180 -0.3338637233E+02 -0.3326825796E+02 0.33211E-01 0.20766E+00 3512.52 190 -0.3338651327E+02 -0.3325859715E+02 0.27396E-01 0.15828E+00 3529.51 200 -0.3338671569E+02 -0.3325128312E+02 0.22365E-01 0.12634E+00 3497.60 210 -0.3338661854E+02 -0.3324243286E+02 0.21873E-01 0.14100E+00 3462.01 220 -0.3338633565E+02 -0.3322960142E+02 0.25732E-01 0.19394E+00 3465.91 230 -0.3338623913E+02 -0.3321354919E+02 0.29736E-01 0.21229E+00 3508.40 240 -0.3338637573E+02 -0.3319936986E+02 0.29489E-01 0.15933E+00 3524.81 250 -0.3338659239E+02 -0.3318849217E+02 0.26955E-01 0.12268E+00 3498.02 260 -0.3338652139E+02 -0.3317809630E+02 0.25578E-01 0.13476E+00 3464.88 270 -0.3338623227E+02 -0.3316537839E+02 0.25615E-01 0.19405E+00 3464.96 280 -0.3338615618E+02 -0.3315212824E+02 0.26116E-01 0.22477E+00 3505.65 290 -0.3338630278E+02 -0.3314332161E+02 0.23111E-01 0.16809E+00 3527.58 300 -0.3338654494E+02 -0.3314499470E+02 0.24965E-01 0.12766E+00 3509.44 310 -0.3338647016E+02 -0.3315538052E+02 0.31707E-01 0.14025E+00 3484.81 320 -0.3338625460E+02 -0.3317167315E+02 0.33198E-01 0.19126E+00 3485.82 330 -0.3338622271E+02 -0.3318956288E+02 0.27940E-01 0.20631E+00 3511.75 340 -0.3338641755E+02 -0.3320286639E+02 0.21872E-01 0.15868E+00 3520.99 350 -0.3338663569E+02 -0.3321186380E+02 0.20113E-01 0.12880E+00 3503.91 360 -0.3338656725E+02 -0.3321750000E+02 0.23379E-01 0.14315E+00 3484.45 370 -0.3338635007E+02 -0.3321849754E+02 0.28559E-01 0.18963E+00 3485.73 380 -0.3338628876E+02 -0.3321554321E+02 0.30449E-01 0.20295E+00 3506.44 390 -0.3338643446E+02 -0.3321178796E+02 0.27212E-01 0.15890E+00 3513.90 400 -0.3338662162E+02 -0.3320931511E+02 0.24223E-01 0.13031E+00 3499.71 410 -0.3338654788E+02 -0.3320855923E+02 0.24782E-01 0.14617E+00 3483.83 420 -0.3338633585E+02 -0.3320966527E+02 0.27681E-01 0.19577E+00 3487.36 430 -0.3338628071E+02 -0.3321114742E+02 0.26748E-01 0.20756E+00 3508.49 440 -0.3338643378E+02 -0.3321456171E+02 0.22894E-01 0.16068E+00 3516.36 450 -0.3338659924E+02 -0.3322350500E+02 0.25113E-01 0.13289E+00 3504.66 460 -0.3338652175E+02 -0.3323530268E+02 0.30527E-01 0.14760E+00 3491.51 470 -0.3338636313E+02 -0.3324207119E+02 0.27768E-01 0.18661E+00 3492.91 480 -0.3338633724E+02 -0.3324196297E+02 0.22353E-01 0.19305E+00 3505.61 490 -0.3338644286E+02 -0.3323993503E+02 0.21689E-01 0.15901E+00 3509.35 500 -0.3338651910E+02 -0.3323814186E+02 0.25737E-01 0.13978E+00 3500.55 510 -0.3338640891E+02 -0.3323775859E+02 0.32482E-01 0.15463E+00 3491.89 520 -0.3338625266E+02 -0.3324187629E+02 0.34621E-01 0.18670E+00 3494.64 530 -0.3338623366E+02 -0.3325183965E+02 0.30185E-01 0.18799E+00 3504.70 540 -0.3338636427E+02 -0.3326351038E+02 0.23444E-01 0.15870E+00 3506.97 550 -0.3338647372E+02 -0.3327196948E+02 0.18507E-01 0.14449E+00 3500.05 560 -0.3338640512E+02 -0.3327769203E+02 0.18029E-01 0.16051E+00 3494.34 570 -0.3338625985E+02 -0.3328099076E+02 0.22317E-01 0.18799E+00 3498.19 580 -0.3338619677E+02 -0.3328039150E+02 0.29005E-01 0.18481E+00 3506.76 590 -0.3338628689E+02 -0.3327394763E+02 0.30803E-01 0.15441E+00 3507.44 600 -0.3338637540E+02 -0.3326434047E+02 0.27970E-01 0.13751E+00 3499.14 610 -0.3338631777E+02 -0.3325453217E+02 0.29160E-01 0.14881E+00 3490.64 620 -0.3338621747E+02 -0.3323486775E+02 0.29158E-01 0.17437E+00 3489.70 630 -0.3338623396E+02 -0.3319836064E+02 0.24963E-01 0.17802E+00 3494.24 640 -0.3338630494E+02 -0.3315833586E+02 0.24705E-01 0.15841E+00 3494.71 650 -0.3338625484E+02 -0.3313468931E+02 0.28530E-01 0.15977E+00 3491.44 660 -0.3338609181E+02 -0.3313789451E+02 0.28868E-01 0.19735E+00 3495.55 670 -0.3338603471E+02 -0.3316746294E+02 0.27976E-01 0.20834E+00 3509.11 680 -0.3338618115E+02 -0.3320171440E+02 0.24535E-01 0.16185E+00 3514.65 690 -0.3338641588E+02 -0.3322531491E+02 0.20611E-01 0.12936E+00 3506.69 700 -0.3338640381E+02 -0.3323912592E+02 0.19833E-01 0.13812E+00 3495.93 710 -0.3338619405E+02 -0.3324686107E+02 0.23875E-01 0.18053E+00 3494.10 720 -0.3338607537E+02 -0.3324831945E+02 0.28885E-01 0.20395E+00 3503.54 730 -0.3338613726E+02 -0.3324667496E+02 0.30453E-01 0.16822E+00 3509.55 740 -0.3338631970E+02 -0.3325004301E+02 0.32343E-01 0.13467E+00 3504.00 750 -0.3338633465E+02 -0.3325484430E+02 0.28406E-01 0.13902E+00 3494.84 760 -0.3338620259E+02 -0.3326072569E+02 0.25748E-01 0.17703E+00 3492.66 770 -0.3338613822E+02 -0.3326834089E+02 0.27610E-01 0.20229E+00 3500.64 780 -0.3338623995E+02 -0.3326763498E+02 0.22915E-01 0.17040E+00 3506.54 790 -0.3338644661E+02 -0.3326132050E+02 0.19754E-01 0.13571E+00 3501.85 800 -0.3338642543E+02 -0.3325414224E+02 0.24102E-01 0.13878E+00 3493.33 810 -0.3338622361E+02 -0.3324305649E+02 0.30843E-01 0.17819E+00 3491.38 820 -0.3338615385E+02 -0.3323024525E+02 0.31930E-01 0.20572E+00 3499.57 830 -0.3338627757E+02 -0.3321954641E+02 0.25557E-01 0.17286E+00 3505.87 840 -0.3338648670E+02 -0.3321851057E+02 0.23703E-01 0.14021E+00 3502.26 850 -0.3338647070E+02 -0.3323001403E+02 0.28760E-01 0.14884E+00 3496.09 860 -0.3338634269E+02 -0.3324243280E+02 0.26893E-01 0.18649E+00 3496.80 870 -0.3338633362E+02 -0.3325451108E+02 0.24295E-01 0.19565E+00 3504.11 880 -0.3338647280E+02 -0.3325902304E+02 0.20385E-01 0.15969E+00 3506.70 890 -0.3338659595E+02 -0.3325934206E+02 0.22673E-01 0.13514E+00 3501.26 900 -0.3338650704E+02 -0.3325780369E+02 0.32865E-01 0.14611E+00 3494.70 910 -0.3338635238E+02 -0.3325108492E+02 0.34026E-01 0.18188E+00 3494.50 920 -0.3338633752E+02 -0.3325039947E+02 0.30328E-01 0.19617E+00 3500.84 930 -0.3338645381E+02 -0.3326144607E+02 0.28864E-01 0.16722E+00 3504.44 940 -0.3338661414E+02 -0.3327253512E+02 0.23791E-01 0.14175E+00 3501.02 950 -0.3338662801E+02 -0.3327932900E+02 0.20945E-01 0.14759E+00 3495.67 960 -0.3338649245E+02 -0.3328586896E+02 0.25180E-01 0.17904E+00 3495.21 970 -0.3338641505E+02 -0.3329203630E+02 0.30572E-01 0.19377E+00 3500.58 980 -0.3338649255E+02 -0.3329254782E+02 0.25555E-01 0.16648E+00 3503.70 990 -0.3338664596E+02 -0.3328989061E+02 0.18968E-01 0.14320E+00 3500.51 1000 -0.3338660869E+02 -0.3328834086E+02 0.18289E-01 0.15345E+00 3496.23 1010 -0.3338642464E+02 -0.3328947879E+02 0.24644E-01 0.18775E+00 3497.43 1020 -0.3338632736E+02 -0.3329421853E+02 0.35076E-01 0.19620E+00 3503.76 1030 -0.3338643927E+02 -0.3329790246E+02 0.32382E-01 0.16029E+00 3506.15 1040 -0.3338663698E+02 -0.3329681452E+02 0.21391E-01 0.13365E+00 3501.38 1050 -0.3338659725E+02 -0.3329887746E+02 0.21866E-01 0.14536E+00 3495.47 1060 -0.3338640477E+02 -0.3329983894E+02 0.29451E-01 0.18537E+00 3495.57 1070 -0.3338634606E+02 -0.3329451446E+02 0.30117E-01 0.19868E+00 3501.79 1080 -0.3338647240E+02 -0.3329028516E+02 0.26760E-01 0.16225E+00 3504.54 1090 -0.3338663489E+02 -0.3328688029E+02 0.23814E-01 0.13550E+00 3500.37 1100 -0.3338658282E+02 -0.3328349603E+02 0.24802E-01 0.14635E+00 3495.00 1110 -0.3338640349E+02 -0.3328167190E+02 0.29981E-01 0.18640E+00 3495.28 1120 -0.3338636925E+02 -0.3327481141E+02 0.28252E-01 0.19833E+00 3501.33 1130 -0.3338652668E+02 -0.3326366509E+02 0.23264E-01 0.15911E+00 3503.59 1140 -0.3338668991E+02 -0.3324980403E+02 0.21100E-01 0.13164E+00 3498.91 1150 -0.3338658358E+02 -0.3323255900E+02 0.21291E-01 0.14656E+00 3493.39 1160 -0.3338628456E+02 -0.3322195876E+02 0.32129E-01 0.19822E+00 3494.80 1170 -0.3338621345E+02 -0.3321668788E+02 0.36435E-01 0.21132E+00 3503.21 1180 -0.3338642222E+02 -0.3321408075E+02 0.24078E-01 0.15835E+00 3506.28 1190 -0.3338664681E+02 -0.3322682624E+02 0.25616E-01 0.12900E+00 3501.28 1200 -0.3338655434E+02 -0.3324130192E+02 0.27176E-01 0.14666E+00 3495.81 1210 -0.3338637158E+02 -0.3324865985E+02 0.23082E-01 0.19264E+00 3496.78 1220 -0.3338631848E+02 -0.3325415372E+02 0.23310E-01 0.20037E+00 3503.12 1230 -0.3338644743E+02 -0.3325397296E+02 0.22773E-01 0.15723E+00 3505.06 1240 -0.3338657958E+02 -0.3325002895E+02 0.24134E-01 0.13183E+00 3500.57 1250 -0.3338646692E+02 -0.3324528352E+02 0.28532E-01 0.14856E+00 3495.74 1260 -0.3338626528E+02 -0.3323985054E+02 0.30469E-01 0.19265E+00 3496.83 1270 -0.3338620989E+02 -0.3323865517E+02 0.31402E-01 0.19844E+00 3502.73 1280 -0.3338635546E+02 -0.3324391363E+02 0.31153E-01 0.15510E+00 3504.25 1290 -0.3338653706E+02 -0.3324392609E+02 0.22896E-01 0.12971E+00 3499.59 1300 -0.3338647749E+02 -0.3324392503E+02 0.21358E-01 0.14783E+00 3494.69 1310 -0.3338626529E+02 -0.3324624169E+02 0.26945E-01 0.19764E+00 3496.08 1320 -0.3338621531E+02 -0.3324631503E+02 0.27916E-01 0.20571E+00 3502.91 1330 -0.3338638984E+02 -0.3324735774E+02 0.24312E-01 0.15753E+00 3505.09 1340 -0.3338657293E+02 -0.3325060700E+02 0.22553E-01 0.13155E+00 3500.87 1350 -0.3338648278E+02 -0.3325416369E+02 0.22838E-01 0.15100E+00 3496.55 1360 -0.3338627920E+02 -0.3326298939E+02 0.29999E-01 0.19739E+00 3498.19 1370 -0.3338624821E+02 -0.3326875560E+02 0.29992E-01 0.19804E+00 3504.02 1380 -0.3338644452E+02 -0.3327249461E+02 0.24743E-01 0.15189E+00 3505.00 1390 -0.3338659384E+02 -0.3328390087E+02 0.28920E-01 0.13155E+00 3500.57 1400 -0.3338650929E+02 -0.3329662957E+02 0.30241E-01 0.15343E+00 3496.67 1410 -0.3338638994E+02 -0.3331148842E+02 0.27841E-01 0.19584E+00 3498.36 1420 -0.3338639854E+02 -0.3332702547E+02 0.24289E-01 0.19491E+00 3503.49 1430 -0.3338658548E+02 -0.3333807249E+02 0.19181E-01 0.15524E+00 3504.49 1440 -0.3338670443E+02 -0.3335109897E+02 0.23345E-01 0.13728E+00 3500.97 1450 -0.3338662751E+02 -0.3335981630E+02 0.29304E-01 0.15448E+00 3497.76 1460 -0.3338650151E+02 -0.3336451689E+02 0.30625E-01 0.18649E+00 3498.70 1470 -0.3338649871E+02 -0.3337371209E+02 0.31095E-01 0.18697E+00 3502.22 1480 -0.3338666516E+02 -0.3337417645E+02 0.22024E-01 0.15461E+00 3502.71 1490 -0.3338679948E+02 -0.3337223170E+02 0.20986E-01 0.13703E+00 3499.33 1500 -0.3338672032E+02 -0.3336436530E+02 0.24851E-01 0.15172E+00 3496.01 1510 -0.3338656842E+02 -0.3334588507E+02 0.27325E-01 0.18469E+00 3496.54 1520 -0.3338654229E+02 -0.3332505506E+02 0.31122E-01 0.18991E+00 3500.08 1530 -0.3338666040E+02 -0.3330114230E+02 0.26716E-01 0.15790E+00 3501.06 1540 -0.3338675635E+02 -0.3328313684E+02 0.24788E-01 0.13953E+00 3498.15 1550 -0.3338662390E+02 -0.3327397990E+02 0.26539E-01 0.16144E+00 3495.70 1560 -0.3338644427E+02 -0.3327079437E+02 0.26259E-01 0.20368E+00 3498.35 1570 -0.3338640435E+02 -0.3327700673E+02 0.27461E-01 0.19581E+00 3503.58 1580 -0.3338655709E+02 -0.3328633867E+02 0.26113E-01 0.15084E+00 3504.16 1590 -0.3338666862E+02 -0.3329655250E+02 0.25758E-01 0.13306E+00 3500.35 1600 -0.3338655294E+02 -0.3330520817E+02 0.25170E-01 0.15537E+00 3497.21 1610 -0.3338637072E+02 -0.3331212941E+02 0.25814E-01 0.19445E+00 3498.73 1620 -0.3338630943E+02 -0.3331792131E+02 0.27798E-01 0.19043E+00 3502.78 1630 -0.3338643061E+02 -0.3331949758E+02 0.25791E-01 0.15147E+00 3503.12 1640 -0.3338651875E+02 -0.3332191312E+02 0.25703E-01 0.13581E+00 3499.70 1650 -0.3338640194E+02 -0.3332309260E+02 0.25570E-01 0.15769E+00 3496.99 1660 -0.3338624301E+02 -0.3332354310E+02 0.26689E-01 0.19425E+00 3498.61 1670 -0.3338620787E+02 -0.3332266380E+02 0.27220E-01 0.18888E+00 3502.38 1680 -0.3338633309E+02 -0.3332306692E+02 0.27553E-01 0.15201E+00 3502.64 1690 -0.3338642297E+02 -0.3332092204E+02 0.24195E-01 0.13730E+00 3499.48 1700 -0.3338631777E+02 -0.3331972357E+02 0.24362E-01 0.15876E+00 3497.02 1710 -0.3338616751E+02 -0.3331915077E+02 0.28258E-01 0.19419E+00 3498.65 1720 -0.3338615659E+02 -0.3331664886E+02 0.29316E-01 0.18738E+00 3502.20 1730 -0.3338630611E+02 -0.3331508338E+02 0.27820E-01 0.15030E+00 3502.25 1740 -0.3338640316E+02 -0.3331556255E+02 0.26789E-01 0.13622E+00 3499.01 1750 -0.3338630516E+02 -0.3331633336E+02 0.26023E-01 0.15913E+00 3496.58 1760 -0.3338617903E+02 -0.3331718167E+02 0.25786E-01 0.19721E+00 3498.37 1770 -0.3338618844E+02 -0.3331885059E+02 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0.22511E-01 0.15819E+00 3500.09 9940 -0.3338663731E+02 -0.3331782391E+02 0.26463E-01 0.16292E+00 3499.97 9950 -0.3338661604E+02 -0.3332118983E+02 0.29273E-01 0.16797E+00 3499.96 9960 -0.3338663485E+02 -0.3331831969E+02 0.26766E-01 0.16635E+00 3499.99 9970 -0.3338667080E+02 -0.3331609925E+02 0.26758E-01 0.16200E+00 3499.94 9980 -0.3338669097E+02 -0.3331139372E+02 0.25154E-01 0.16228E+00 3499.84 9990 -0.3338668347E+02 -0.3330448079E+02 0.22120E-01 0.16961E+00 3499.83 10000 -0.3338665584E+02 -0.3330313090E+02 0.25342E-01 0.17644E+00 3500.00 *** arived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Tue Aug 10 16:56:36 2010 <<< Elapsed time of simulation was 1.209 ps ============= summary of results ================= final position of ions: 1 B ( -0.38787 -1.51797 0.09860 ) - atomic mass= 11.009 2 B ( 2.63848 -2.48801 0.76826 ) - atomic mass= 11.009 3 B ( -3.76049 3.33293 0.14785 ) - atomic mass= 11.009 4 B ( -3.13337 0.10448 0.40798 ) - atomic mass= 11.009 5 B ( -0.62027 0.19717 -2.80871 ) - atomic mass= 11.009 6 B ( 2.01256 -0.87913 -2.68362 ) - atomic mass= 11.009 7 B ( 4.92758 -0.68819 -0.20267 ) - atomic mass= 11.009 8 B ( 0.92947 -2.10464 3.13844 ) - atomic mass= 11.009 9 B ( -3.23485 1.47523 -2.42016 ) - atomic mass= 11.009 10 B ( 2.67742 1.01584 0.65938 ) - atomic mass= 11.009 11 B ( -0.34749 1.87283 0.38019 ) - atomic mass= 11.009 12 B ( -1.70117 -0.32055 2.51447 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: 1 B ( -0.00007 0.00032 -0.00058 ) 2 B ( -0.00096 -0.00011 -0.00021 ) 3 B ( 0.00021 -0.00041 -0.00025 ) 4 B ( 0.00064 -0.00029 0.00003 ) 5 B ( -0.00007 0.00083 0.00152 ) 6 B ( -0.00020 0.00006 -0.00116 ) 7 B ( -0.00053 -0.00040 -0.00048 ) 8 B ( -0.00074 0.00052 -0.00025 ) 9 B ( 0.00104 -0.00080 -0.00025 ) 10 B ( 0.00017 0.00130 0.00136 ) 11 B ( -0.00031 -0.00126 -0.00077 ) 12 B ( 0.00082 0.00026 0.00104 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3330313090E+02 ( -0.27753E+01/ion) total orbital energy: -0.1467238261E+02 ( -0.81513E+00/electron) hartree energy : 0.1563653027E+03 ( 0.86870E+01/electron) exc-corr energy : -0.1234326438E+02 ( -0.68574E+00/electron) ion-ion energy : 0.1339550333E+03 ( 0.11163E+02/ion) Kinetic energy (elc) : 0.2534207495E-01 ( 0.14079E-02/elc) Kinetic energy (ion) : 0.1764358346E+00 ( 0.14703E-01/ion) thermostat energy (elc) : 0.1199899614E+01 ( 0.66661E-01/elc) thermostat energy (ion) : -0.1485202459E+01 ( -0.12377E+00/ion) final kinetic energy: 0.25342E-01 (psi) 0.17644E+00 (ion) 0.32547E-29 (c.o.m.) Temperature : 0.1 K (elc) Temperature : 3500.0 K (ion) : 0.0 K (c.o.m.) Vaverage Eaverage : -0.3327738683E+02 -0.3308477608E+02 Vvariance Evariance: 0.3074139229E-02 0.3527028055E-02 Cv - f*kb/(2*nion) : 0.6603701839E-05 orbital energies: -0.2043225E+00 ( -5.560eV) -0.2196075E+00 ( -5.976eV) -0.2730743E+00 ( -7.431eV) -0.2799798E+00 ( -7.619eV) -0.2846332E+00 ( -7.745eV) -0.2937729E+00 ( -7.994eV) -0.3119769E+00 ( -8.489eV) -0.3262200E+00 ( -8.877eV) -0.3502848E+00 ( -9.532eV) -0.3620525E+00 ( -9.852eV) -0.3843505E+00 ( -10.459eV) -0.4457831E+00 ( -12.130eV) -0.4736037E+00 ( -12.888eV) -0.5027994E+00 ( -13.682eV) -0.5469193E+00 ( -14.883eV) -0.6089918E+00 ( -16.572eV) -0.6784924E+00 ( -18.463eV) -0.7893267E+00 ( -21.479eV) Total PSPW energy : -0.3330313090E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0134, 0.0018, 0.0072 ) spin down ( 0.0134, 0.0018, 0.0072 ) total ( 0.0134, 0.0018, 0.0072 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0298, 0.0050, 0.0001 ) == Crystal Dipole == mu = ( 0.5895, 0.1170, -0.2559 ) au |mu| = 0.6532 au, 1.6602 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.4834, -0.0641, -0.2591 ) au |mu| = 0.5522 au, 1.4034 Debye output psi filename:./perm2/b12.anneal2.movecs output vpsi filename:./perm2/b12.anneal2.vmovecs ===== Calculating pair distribution function ==== frames used: 1000 natoms: 12 delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 MOTION filename: ./perm2/b12.anneal2.ion_motion g(r) filename: ./perm2/PAIR_DISTRIBUTION ===== Calculating radial distribution functions ==== frames used: 1000 natoms: 12 nkatoms: 1 atoms: B delr: 1.000000000000000E-002 volume: 8000.00000000000 a1: 20.000 0.000 0.000 a2: 0.000 20.000 0.000 a3: 0.000 0.000 20.000 maxbin: 999 MOTION filename: ./perm2/b12.anneal2.ion_motion creating gr filename:./perm2/BB.gr creating hist filename:./perm2/BB.hist ===== Calculating velocity auto correlation ==== frames used: 1000 natoms: 12 volume: 8000.00000000000 time interval (au) : 50.0000000000000 Max time (au) : 49950.0000000000 frequency interval (cm-1): 27.5976477774143 Max frequency (cm-1) : 13798.8238887072 MOTION filename: ./perm2/b12.anneal2.ion_motion filename: ./perm2/VEL_CORRELATION s(k) filename: ./perm2/POWER_SPECTRUM ----------------- cputime in seconds prologue : 1.20692801575525 main loop : 1839.88861608405 epilogue : 0.886338949203491 total : 1841.98188304901 cputime/step: 0.183988861608405 Time spent doing total step FFTs : 0.169607E+03 0.169607E-01 dot products : 0.206088E+03 0.206088E-01 geodesic : 0.120328E+01 0.120328E-03 ffm_dgemm : 0.179895E+02 0.179895E-02 fmf_dgemm : 0.599216E+01 0.599216E-03 m_diagonalize : 0.889301E-04 0.889301E-08 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.129885E+02 0.129885E-02 local pseudopotentials : 0.108652E+04 0.108652E+00 non-local pseudopotentials : 0.170345E+03 0.170345E-01 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.261826E+01 0.261826E-03 phase factors : 0.147527E+00 0.147527E-04 masking and packing : 0.506126E+02 0.506126E-02 queue fft : 0.333874E+03 0.333874E-01 queue fft (serial) : 0.184534E+03 0.184534E-01 queue fft (message passing): 0.144535E+03 0.144535E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 16:56:37 2010 <<< Task times cpu: 1712.7s wall: 1842.0s NWChem Input Module ------------------- >>>> PSPW Parallel Module - Car-Parrinello <<<< **************************************************** * * * Car-Parrinello microcluster calculation * * * * [ extended Lagrangian molecular ] * * [ dynamics simulation ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.00 06/01/99 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 16:56:37 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs input vpsi filename:./perm2/b12.anneal2.vmovecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge= 0.000 atomic composition: B : 12 initial position of ions: 1 B ( -0.38787 -1.51797 0.09860 ) - atomic mass= 11.009 2 B ( 2.63848 -2.48801 0.76826 ) - atomic mass= 11.009 3 B ( -3.76049 3.33293 0.14785 ) - atomic mass= 11.009 4 B ( -3.13337 0.10448 0.40798 ) - atomic mass= 11.009 5 B ( -0.62027 0.19717 -2.80871 ) - atomic mass= 11.009 6 B ( 2.01256 -0.87913 -2.68362 ) - atomic mass= 11.009 7 B ( 4.92758 -0.68819 -0.20267 ) - atomic mass= 11.009 8 B ( 0.92947 -2.10464 3.13844 ) - atomic mass= 11.009 9 B ( -3.23485 1.47523 -2.42016 ) - atomic mass= 11.009 10 B ( 2.67742 1.01584 0.65938 ) - atomic mass= 11.009 11 B ( -0.34749 1.87283 0.38019 ) - atomic mass= 11.009 12 B ( -1.70117 -0.32055 2.51447 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: 1 B ( -0.00007 0.00032 -0.00058 ) 2 B ( -0.00096 -0.00011 -0.00021 ) 3 B ( 0.00021 -0.00041 -0.00025 ) 4 B ( 0.00064 -0.00029 0.00003 ) 5 B ( -0.00007 0.00083 0.00152 ) 6 B ( -0.00020 0.00006 -0.00116 ) 7 B ( -0.00053 -0.00040 -0.00048 ) 8 B ( -0.00074 0.00052 -0.00025 ) 9 B ( 0.00104 -0.00080 -0.00025 ) 10 B ( 0.00017 0.00130 0.00136 ) 11 B ( -0.00031 -0.00126 -0.00077 ) 12 B ( 0.00082 0.00026 0.00104 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > volume : 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: translation contrained rotation constrained time step= 5.00 ficticious mass= 500.0 cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) maximum iterations = 50000 ( 10 inner 5000 outer ) initial kinetic energy: 0.12671E-01 (psi) 0.17644E+00 (ion) 0.32547E-29 (c.o.m.) after scaling: 0.12671E-01 (psi) 0.17644E+00 (ion) increased energy: 0.00000E+00 (psi) 0.00000E+00 (ion) Nose-Hoover Simulation - Thermostat Parameters: link = 1 Te = 3500.00 Qe = 0.167E+03 2*pi/we= 0.250E+03 Ee0= 0.263E-01 link = 1 Tr = 3500.00 Qr = 0.105E+04 2*pi/wr= 0.250E+03 Er0= 0.166E+00 SA decay rates = 0.413E+05 (elc) 0.413E+05 (ion) ============ Car-Parrinello iteration ============== >>> ITERATION STARTED AT Tue Aug 10 16:56:38 2010 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 10 -0.3338666924E+02 -0.3329890197E+02 0.25544E-01 0.17088E+00 3500.0 3500.0 20 -0.3338636422E+02 -0.3329135024E+02 0.25135E-01 0.15760E+00 3495.8 3495.8 30 -0.3338602493E+02 -0.3328332018E+02 0.31676E-01 0.15072E+00 3491.5 3491.5 40 -0.3338564608E+02 -0.3327004788E+02 0.34693E-01 0.15404E+00 3487.3 3487.3 50 -0.3338525053E+02 -0.3325491547E+02 0.30904E-01 0.16431E+00 3483.1 3483.1 60 -0.3338485306E+02 -0.3323683875E+02 0.24780E-01 0.17323E+00 3478.9 3478.9 70 -0.3338445744E+02 -0.3322006738E+02 0.22116E-01 0.17389E+00 3474.7 3474.7 80 -0.3338403438E+02 -0.3321015993E+02 0.20584E-01 0.17202E+00 3470.5 3470.5 90 -0.3338359540E+02 -0.3320862785E+02 0.20470E-01 0.17195E+00 3466.3 3466.3 100 -0.3338313821E+02 -0.3321390453E+02 0.24509E-01 0.16965E+00 3462.1 3462.1 110 -0.3338270100E+02 -0.3322030484E+02 0.30142E-01 0.16258E+00 3457.9 3457.9 120 -0.3338230088E+02 -0.3322343829E+02 0.30049E-01 0.15532E+00 3453.7 3453.7 130 -0.3338191166E+02 -0.3322209546E+02 0.25037E-01 0.15450E+00 3449.6 3449.6 140 -0.3338149299E+02 -0.3321436832E+02 0.21102E-01 0.16104E+00 3445.4 3445.4 150 -0.3338102370E+02 -0.3320375865E+02 0.24297E-01 0.16781E+00 3441.2 3441.2 160 -0.3338054277E+02 -0.3319177586E+02 0.30402E-01 0.16742E+00 3437.1 3437.1 170 -0.3338008281E+02 -0.3318332912E+02 0.31188E-01 0.16274E+00 3432.9 3432.9 180 -0.3337963501E+02 -0.3318145135E+02 0.26231E-01 0.16187E+00 3428.8 3428.8 190 -0.3337917912E+02 -0.3318508365E+02 0.23281E-01 0.16569E+00 3424.6 3424.6 200 -0.3337871541E+02 -0.3319030707E+02 0.23715E-01 0.16678E+00 3420.5 3420.5 210 -0.3337827255E+02 -0.3319317153E+02 0.25533E-01 0.16076E+00 3416.4 3416.4 220 -0.3337784546E+02 -0.3319218330E+02 0.26156E-01 0.15463E+00 3412.2 3412.2 230 -0.3337739773E+02 -0.3318871651E+02 0.25463E-01 0.15665E+00 3408.1 3408.1 240 -0.3337691797E+02 -0.3318445957E+02 0.25055E-01 0.16516E+00 3404.0 3404.0 250 -0.3337643685E+02 -0.3317986529E+02 0.25355E-01 0.16901E+00 3399.9 3399.9 260 -0.3337598225E+02 -0.3317622356E+02 0.26501E-01 0.16247E+00 3395.8 3395.8 270 -0.3337554728E+02 -0.3317248896E+02 0.26223E-01 0.15415E+00 3391.6 3391.6 280 -0.3337509311E+02 -0.3316720519E+02 0.24333E-01 0.15422E+00 3387.5 3387.5 290 -0.3337459733E+02 -0.3316058098E+02 0.23564E-01 0.16262E+00 3383.5 3383.5 300 -0.3337408814E+02 -0.3315185656E+02 0.23377E-01 0.16892E+00 3379.4 3379.4 310 -0.3337359713E+02 -0.3314095151E+02 0.22082E-01 0.16514E+00 3375.3 3375.3 320 -0.3337310135E+02 -0.3313191250E+02 0.22892E-01 0.15801E+00 3371.2 3371.2 330 -0.3337255895E+02 -0.3312791148E+02 0.28517E-01 0.15755E+00 3367.1 3367.1 340 -0.3337199161E+02 -0.3313018491E+02 0.33406E-01 0.16338E+00 3363.1 3363.1 350 -0.3337145359E+02 -0.3314275408E+02 0.32446E-01 0.16546E+00 3359.0 3359.0 360 -0.3337098859E+02 -0.3316051229E+02 0.26608E-01 0.15848E+00 3354.9 3354.9 370 -0.3337057691E+02 -0.3317602890E+02 0.21577E-01 0.15147E+00 3350.9 3350.9 380 -0.3337014518E+02 -0.3318843682E+02 0.20535E-01 0.15369E+00 3346.8 3346.8 390 -0.3336967771E+02 -0.3319881220E+02 0.23146E-01 0.16234E+00 3342.8 3342.8 400 -0.3336922466E+02 -0.3320492968E+02 0.25225E-01 0.16493E+00 3338.7 3338.7 410 -0.3336882320E+02 -0.3320564487E+02 0.24565E-01 0.15663E+00 3334.7 3334.7 420 -0.3336844434E+02 -0.3320311571E+02 0.23671E-01 0.14886E+00 3330.7 3330.7 430 -0.3336802672E+02 -0.3319819848E+02 0.23109E-01 0.15224E+00 3326.6 3326.6 440 -0.3336756548E+02 -0.3319055901E+02 0.21843E-01 0.16410E+00 3322.6 3322.6 450 -0.3336709345E+02 -0.3318201197E+02 0.21240E-01 0.16982E+00 3318.6 3318.6 460 -0.3336662737E+02 -0.3317608332E+02 0.24861E-01 0.16155E+00 3314.6 3314.6 470 -0.3336618242E+02 -0.3317213862E+02 0.31170E-01 0.14979E+00 3310.6 3310.6 480 -0.3336573812E+02 -0.3317037202E+02 0.32452E-01 0.14633E+00 3306.6 3306.6 490 -0.3336527608E+02 -0.3317352743E+02 0.28513E-01 0.15350E+00 3302.6 3302.6 500 -0.3336480636E+02 -0.3318058199E+02 0.24134E-01 0.16546E+00 3298.6 3298.6 510 -0.3336434635E+02 -0.3319707026E+02 0.24161E-01 0.17113E+00 3294.6 3294.6 520 -0.3336392822E+02 -0.3322037993E+02 0.22353E-01 0.16497E+00 3290.6 3290.6 530 -0.3336358330E+02 -0.3324755758E+02 0.20723E-01 0.15483E+00 3286.7 3286.7 540 -0.3336325921E+02 -0.3327572850E+02 0.22845E-01 0.14937E+00 3282.7 3282.7 550 -0.3336294379E+02 -0.3329649009E+02 0.24346E-01 0.14887E+00 3278.7 3278.7 560 -0.3336264357E+02 -0.3330886333E+02 0.25660E-01 0.15007E+00 3274.7 3274.7 570 -0.3336236083E+02 -0.3331355244E+02 0.26134E-01 0.15070E+00 3270.8 3270.8 580 -0.3336208712E+02 -0.3331165952E+02 0.24733E-01 0.15119E+00 3266.8 3266.8 590 -0.3336180225E+02 -0.3330995949E+02 0.25750E-01 0.15417E+00 3262.9 3262.9 600 -0.3336150130E+02 -0.3330891174E+02 0.24226E-01 0.15986E+00 3258.9 3258.9 610 -0.3336121061E+02 -0.3331142067E+02 0.21434E-01 0.16385E+00 3255.0 3255.0 620 -0.3336093283E+02 -0.3332002175E+02 0.22677E-01 0.16020E+00 3251.1 3251.1 630 -0.3336068509E+02 -0.3332922325E+02 0.25946E-01 0.15023E+00 3247.1 3247.1 640 -0.3336046372E+02 -0.3333379874E+02 0.26356E-01 0.14296E+00 3243.2 3243.2 650 -0.3336023282E+02 -0.3333207010E+02 0.23156E-01 0.14472E+00 3239.3 3239.3 660 -0.3335996342E+02 -0.3332574265E+02 0.21693E-01 0.15369E+00 3235.4 3235.4 670 -0.3335966302E+02 -0.3331928827E+02 0.26019E-01 0.16063E+00 3231.5 3231.5 680 -0.3335938323E+02 -0.3331251073E+02 0.29668E-01 0.15648E+00 3227.6 3227.6 690 -0.3335914544E+02 -0.3330688246E+02 0.28307E-01 0.14571E+00 3223.7 3223.7 700 -0.3335890689E+02 -0.3330029155E+02 0.23010E-01 0.14219E+00 3219.8 3219.8 710 -0.3335861417E+02 -0.3329373266E+02 0.20478E-01 0.15265E+00 3215.9 3215.9 720 -0.3335827112E+02 -0.3328920052E+02 0.21638E-01 0.16748E+00 3212.0 3212.0 730 -0.3335795107E+02 -0.3328635522E+02 0.23067E-01 0.16633E+00 3208.1 3208.1 740 -0.3335768929E+02 -0.3328351467E+02 0.21845E-01 0.15024E+00 3204.2 3204.2 750 -0.3335743378E+02 -0.3328283526E+02 0.22319E-01 0.14035E+00 3200.4 3200.4 760 -0.3335711596E+02 -0.3328350047E+02 0.24815E-01 0.14636E+00 3196.5 3196.5 770 -0.3335676450E+02 -0.3328348009E+02 0.25904E-01 0.15958E+00 3192.6 3192.6 780 -0.3335643441E+02 -0.3328252739E+02 0.24790E-01 0.16130E+00 3188.8 3188.8 790 -0.3335615571E+02 -0.3328563442E+02 0.27947E-01 0.14820E+00 3184.9 3184.9 800 -0.3335590400E+02 -0.3328638791E+02 0.26322E-01 0.13664E+00 3181.1 3181.1 810 -0.3335563782E+02 -0.3328381345E+02 0.22435E-01 0.13916E+00 3177.2 3177.2 820 -0.3335529915E+02 -0.3328258670E+02 0.23591E-01 0.15492E+00 3173.4 3173.4 830 -0.3335495307E+02 -0.3327813045E+02 0.23200E-01 0.16597E+00 3169.5 3169.5 840 -0.3335465222E+02 -0.3327617876E+02 0.24038E-01 0.15795E+00 3165.7 3165.7 850 -0.3335438929E+02 -0.3327907384E+02 0.25173E-01 0.14360E+00 3161.9 3161.9 860 -0.3335411463E+02 -0.3328568221E+02 0.24632E-01 0.14073E+00 3158.1 3158.1 870 -0.3335380122E+02 -0.3329481660E+02 0.22895E-01 0.15188E+00 3154.2 3154.2 880 -0.3335348738E+02 -0.3330506435E+02 0.21218E-01 0.16311E+00 3150.4 3150.4 890 -0.3335322012E+02 -0.3331377163E+02 0.19716E-01 0.15780E+00 3146.6 3146.6 900 -0.3335300832E+02 -0.3331955837E+02 0.19960E-01 0.14253E+00 3142.8 3142.8 910 -0.3335278579E+02 -0.3332315174E+02 0.23851E-01 0.13554E+00 3139.0 3139.0 920 -0.3335251420E+02 -0.3332503061E+02 0.28485E-01 0.14303E+00 3135.2 3135.2 930 -0.3335222446E+02 -0.3332595054E+02 0.27232E-01 0.15639E+00 3131.4 3131.4 940 -0.3335196739E+02 -0.3332944113E+02 0.23490E-01 0.15985E+00 3127.6 3127.6 950 -0.3335175359E+02 -0.3333997799E+02 0.23420E-01 0.15135E+00 3123.9 3123.9 960 -0.3335156634E+02 -0.3335395118E+02 0.22728E-01 0.14344E+00 3120.1 3120.1 970 -0.3335138454E+02 -0.3336586861E+02 0.19412E-01 0.14376E+00 3116.3 3116.3 980 -0.3335117672E+02 -0.3337954687E+02 0.21524E-01 0.14975E+00 3112.6 3112.6 990 -0.3335097365E+02 -0.3339441761E+02 0.27705E-01 0.15252E+00 3108.8 3108.8 1000 -0.3335082607E+02 -0.3340200147E+02 0.24177E-01 0.14682E+00 3105.0 3105.0 1010 -0.3335072984E+02 -0.3340520606E+02 0.18283E-01 0.14012E+00 3101.3 3101.3 1020 -0.3335059208E+02 -0.3341087618E+02 0.20615E-01 0.14166E+00 3097.5 3097.5 1030 -0.3335042215E+02 -0.3341507138E+02 0.26549E-01 0.14879E+00 3093.8 3093.8 1040 -0.3335027840E+02 -0.3341169422E+02 0.25701E-01 0.14992E+00 3090.0 3090.0 1050 -0.3335016850E+02 -0.3340512508E+02 0.23119E-01 0.14244E+00 3086.3 3086.3 1060 -0.3335005063E+02 -0.3340224420E+02 0.26865E-01 0.13680E+00 3082.6 3082.6 1070 -0.3334989782E+02 -0.3339897882E+02 0.27215E-01 0.14011E+00 3078.9 3078.9 1080 -0.3334973364E+02 -0.3339433837E+02 0.22585E-01 0.15046E+00 3075.1 3075.1 1090 -0.3334957298E+02 -0.3339061075E+02 0.19429E-01 0.15775E+00 3071.4 3071.4 1100 -0.3334942418E+02 -0.3339010954E+02 0.19384E-01 0.15374E+00 3067.7 3067.7 1110 -0.3334929912E+02 -0.3339062093E+02 0.19503E-01 0.14401E+00 3064.0 3064.0 1120 -0.3334916950E+02 -0.3338891123E+02 0.18060E-01 0.13959E+00 3060.3 3060.3 1130 -0.3334896750E+02 -0.3338994776E+02 0.22044E-01 0.14451E+00 3056.6 3056.6 1140 -0.3334874865E+02 -0.3339494198E+02 0.32405E-01 0.15162E+00 3052.9 3052.9 1150 -0.3334858744E+02 -0.3339580818E+02 0.28261E-01 0.14828E+00 3049.2 3049.2 1160 -0.3334850923E+02 -0.3339769777E+02 0.21303E-01 0.13743E+00 3045.5 3045.5 1170 -0.3334841214E+02 -0.3340161603E+02 0.21359E-01 0.13282E+00 3041.8 3041.8 1180 -0.3334826472E+02 -0.3340264031E+02 0.23062E-01 0.13907E+00 3038.2 3038.2 1190 -0.3334809379E+02 -0.3340047943E+02 0.23815E-01 0.14988E+00 3034.5 3034.5 1200 -0.3334794137E+02 -0.3339559560E+02 0.22882E-01 0.15207E+00 3030.8 3030.8 1210 -0.3334782256E+02 -0.3339038047E+02 0.22496E-01 0.14294E+00 3027.2 3027.2 1220 -0.3334771338E+02 -0.3338296103E+02 0.20962E-01 0.13422E+00 3023.5 3023.5 1230 -0.3334756513E+02 -0.3337179249E+02 0.17690E-01 0.13691E+00 3019.8 3019.8 1240 -0.3334733834E+02 -0.3336375857E+02 0.19498E-01 0.15100E+00 3016.2 3016.2 1250 -0.3334709294E+02 -0.3336014088E+02 0.25545E-01 0.16065E+00 3012.6 3012.6 1260 -0.3334689395E+02 -0.3335636443E+02 0.24803E-01 0.15115E+00 3008.9 3008.9 1270 -0.3334674821E+02 -0.3336074594E+02 0.25600E-01 0.13499E+00 3005.3 3005.3 1280 -0.3334660333E+02 -0.3336954570E+02 0.25969E-01 0.12932E+00 3001.6 3001.6 1290 -0.3334644144E+02 -0.3337477243E+02 0.22180E-01 0.13548E+00 2998.0 2998.0 1300 -0.3334626373E+02 -0.3337663217E+02 0.20904E-01 0.14543E+00 2994.4 2994.4 1310 -0.3334608494E+02 -0.3337480429E+02 0.21636E-01 0.14851E+00 2990.8 2990.8 1320 -0.3334592413E+02 -0.3337427089E+02 0.23665E-01 0.14401E+00 2987.2 2987.2 1330 -0.3334577991E+02 -0.3337244573E+02 0.21400E-01 0.13855E+00 2983.5 2983.5 1340 -0.3334563238E+02 -0.3337020758E+02 0.19396E-01 0.13767E+00 2979.9 2979.9 1350 -0.3334545373E+02 -0.3337004994E+02 0.21757E-01 0.14214E+00 2976.3 2976.3 1360 -0.3334526633E+02 -0.3336602050E+02 0.21319E-01 0.14595E+00 2972.7 2972.7 1370 -0.3334507860E+02 -0.3336314983E+02 0.21647E-01 0.14523E+00 2969.1 2969.1 1380 -0.3334489421E+02 -0.3336663364E+02 0.25448E-01 0.14262E+00 2965.6 2965.6 1390 -0.3334472263E+02 -0.3337219455E+02 0.23940E-01 0.14128E+00 2962.0 2962.0 1400 -0.3334456746E+02 -0.3338244782E+02 0.21620E-01 0.14200E+00 2958.4 2958.4 1410 -0.3334442101E+02 -0.3339505409E+02 0.21341E-01 0.14168E+00 2954.8 2954.8 1420 -0.3334429794E+02 -0.3340430426E+02 0.21260E-01 0.13768E+00 2951.2 2951.2 1430 -0.3334419535E+02 -0.3340719590E+02 0.21133E-01 0.13231E+00 2947.7 2947.7 1440 -0.3334408357E+02 -0.3340444589E+02 0.22313E-01 0.13063E+00 2944.1 2944.1 1450 -0.3334394684E+02 -0.3339814369E+02 0.24438E-01 0.13514E+00 2940.6 2940.6 1460 -0.3334379328E+02 -0.3338730948E+02 0.22992E-01 0.14204E+00 2937.0 2937.0 1470 -0.3334363926E+02 -0.3337703160E+02 0.21838E-01 0.14540E+00 2933.4 2933.4 1480 -0.3334348427E+02 -0.3336955158E+02 0.21955E-01 0.14284E+00 2929.9 2929.9 1490 -0.3334333286E+02 -0.3336564968E+02 0.23054E-01 0.13785E+00 2926.4 2926.4 1500 -0.3334317488E+02 -0.3336256677E+02 0.21128E-01 0.13667E+00 2922.8 2922.8 1510 -0.3334300061E+02 -0.3336234821E+02 0.20653E-01 0.14024E+00 2919.3 2919.3 1520 -0.3334281720E+02 -0.3336529329E+02 0.23120E-01 0.14317E+00 2915.8 2915.8 1530 -0.3334265231E+02 -0.3336378940E+02 0.21119E-01 0.13962E+00 2912.2 2912.2 1540 -0.3334250659E+02 -0.3336312082E+02 0.21748E-01 0.13352E+00 2908.7 2908.7 1550 -0.3334234680E+02 -0.3336200343E+02 0.22417E-01 0.13244E+00 2905.2 2905.2 1560 -0.3334216621E+02 -0.3335998179E+02 0.21700E-01 0.13766E+00 2901.7 2901.7 1570 -0.3334197536E+02 -0.3336038837E+02 0.22718E-01 0.14379E+00 2898.2 2898.2 1580 -0.3334180113E+02 -0.3335942815E+02 0.21420E-01 0.14251E+00 2894.7 2894.7 1590 -0.3334165464E+02 -0.3335638987E+02 0.18772E-01 0.13524E+00 2891.2 2891.2 1600 -0.3334149719E+02 -0.3335539734E+02 0.19868E-01 0.13170E+00 2887.7 2887.7 1610 -0.3334130412E+02 -0.3335452656E+02 0.22013E-01 0.13571E+00 2884.2 2884.2 1620 -0.3334109562E+02 -0.3335485978E+02 0.24151E-01 0.14228E+00 2880.7 2880.7 1630 -0.3334090788E+02 -0.3335490644E+02 0.22967E-01 0.14232E+00 2877.2 2877.2 1640 -0.3334075356E+02 -0.3335451380E+02 0.21527E-01 0.13389E+00 2873.7 2873.7 1650 -0.3334060765E+02 -0.3335594587E+02 0.24020E-01 0.12644E+00 2870.3 2870.3 1660 -0.3334044402E+02 -0.3335441582E+02 0.23299E-01 0.12724E+00 2866.8 2866.8 1670 -0.3334026059E+02 -0.3334922903E+02 0.19520E-01 0.13652E+00 2863.3 2863.3 1680 -0.3334006102E+02 -0.3334485994E+02 0.19247E-01 0.14592E+00 2859.9 2859.9 1690 -0.3333986856E+02 -0.3333901168E+02 0.20077E-01 0.14321E+00 2856.4 2856.4 1700 -0.3333970365E+02 -0.3333066688E+02 0.20756E-01 0.13078E+00 2853.0 2853.0 1710 -0.3333953291E+02 -0.3332039676E+02 0.21024E-01 0.12317E+00 2849.5 2849.5 1720 -0.3333930803E+02 -0.3330943171E+02 0.21294E-01 0.12857E+00 2846.1 2846.1 1730 -0.3333903532E+02 -0.3329901608E+02 0.22565E-01 0.14220E+00 2842.6 2842.6 1740 -0.3333876404E+02 -0.3328768315E+02 0.21865E-01 0.14828E+00 2839.2 2839.2 1750 -0.3333851755E+02 -0.3327866250E+02 0.21875E-01 0.13847E+00 2835.8 2835.8 1760 -0.3333829128E+02 -0.3327524256E+02 0.24521E-01 0.12596E+00 2832.3 2832.3 1770 -0.3333804775E+02 -0.3327120688E+02 0.21867E-01 0.12376E+00 2828.9 2828.9 1780 -0.3333777283E+02 -0.3326867532E+02 0.19743E-01 0.13391E+00 2825.5 2825.5 1790 -0.3333747184E+02 -0.3326601534E+02 0.19277E-01 0.14552E+00 2822.1 2822.1 1800 -0.3333718699E+02 -0.3326072355E+02 0.18921E-01 0.14315E+00 2818.7 2818.7 1810 -0.3333692835E+02 -0.3325605556E+02 0.20862E-01 0.13039E+00 2815.3 2815.3 1820 -0.3333667099E+02 -0.3325104683E+02 0.21724E-01 0.12302E+00 2811.9 2811.9 1830 -0.3333637042E+02 -0.3324660367E+02 0.21472E-01 0.12801E+00 2808.5 2808.5 1840 -0.3333603373E+02 -0.3324646431E+02 0.23888E-01 0.14033E+00 2805.1 2805.1 1850 -0.3333570817E+02 -0.3324765189E+02 0.23603E-01 0.14520E+00 2801.7 2801.7 1860 -0.3333543081E+02 -0.3325171538E+02 0.21927E-01 0.13640E+00 2798.3 2798.3 1870 -0.3333518756E+02 -0.3325916346E+02 0.20665E-01 0.12599E+00 2794.9 2794.9 1880 -0.3333493880E+02 -0.3326696528E+02 0.19081E-01 0.12486E+00 2791.5 2791.5 1890 -0.3333466186E+02 -0.3327640881E+02 0.19644E-01 0.13351E+00 2788.2 2788.2 1900 -0.3333437886E+02 -0.3328425021E+02 0.19149E-01 0.14194E+00 2784.8 2784.8 1910 -0.3333412290E+02 -0.3329181547E+02 0.19150E-01 0.13984E+00 2781.4 2781.4 1920 -0.3333390383E+02 -0.3329918124E+02 0.19403E-01 0.13058E+00 2778.1 2778.1 1930 -0.3333369561E+02 -0.3330555624E+02 0.19923E-01 0.12421E+00 2774.7 2774.7 1940 -0.3333348060E+02 -0.3331079540E+02 0.22455E-01 0.12460E+00 2771.3 2771.3 1950 -0.3333325037E+02 -0.3330996627E+02 0.21520E-01 0.12888E+00 2768.0 2768.0 1960 -0.3333301682E+02 -0.3331102852E+02 0.23828E-01 0.13345E+00 2764.6 2764.6 1970 -0.3333278802E+02 -0.3331201251E+02 0.22522E-01 0.13558E+00 2761.3 2761.3 1980 -0.3333258145E+02 -0.3332021122E+02 0.22724E-01 0.13531E+00 2758.0 2758.0 1990 -0.3333238630E+02 -0.3333489641E+02 0.22662E-01 0.13348E+00 2754.6 2754.6 2000 -0.3333223191E+02 -0.3334801349E+02 0.18982E-01 0.12947E+00 2751.3 2751.3 2010 -0.3333210348E+02 -0.3335850448E+02 0.17700E-01 0.12480E+00 2748.0 2748.0 2020 -0.3333197495E+02 -0.3336133386E+02 0.16474E-01 0.12255E+00 2744.7 2744.7 2030 -0.3333182485E+02 -0.3335897200E+02 0.17725E-01 0.12531E+00 2741.3 2741.3 2040 -0.3333164160E+02 -0.3335351357E+02 0.19737E-01 0.13327E+00 2738.0 2738.0 2050 -0.3333143479E+02 -0.3334918459E+02 0.21663E-01 0.14040E+00 2734.7 2734.7 2060 -0.3333124277E+02 -0.3335124021E+02 0.25634E-01 0.13823E+00 2731.4 2731.4 2070 -0.3333109964E+02 -0.3335418438E+02 0.23249E-01 0.12756E+00 2728.1 2728.1 2080 -0.3333099423E+02 -0.3335963683E+02 0.21006E-01 0.11889E+00 2724.8 2724.8 2090 -0.3333086956E+02 -0.3336806730E+02 0.22365E-01 0.11965E+00 2721.5 2721.5 2100 -0.3333073066E+02 -0.3336898139E+02 0.19214E-01 0.12649E+00 2718.2 2718.2 2110 -0.3333059679E+02 -0.3336614798E+02 0.18884E-01 0.13201E+00 2714.9 2714.9 2120 -0.3333045809E+02 -0.3335699147E+02 0.18094E-01 0.13068E+00 2711.7 2711.7 2130 -0.3333031693E+02 -0.3334788963E+02 0.19365E-01 0.12725E+00 2708.4 2708.4 2140 -0.3333014696E+02 -0.3334104535E+02 0.19768E-01 0.12927E+00 2705.1 2705.1 2150 -0.3332995508E+02 -0.3333997215E+02 0.20467E-01 0.13607E+00 2701.8 2701.8 2160 -0.3332975995E+02 -0.3334458177E+02 0.20981E-01 0.13915E+00 2698.6 2698.6 2170 -0.3332959691E+02 -0.3335439468E+02 0.21460E-01 0.13332E+00 2695.3 2695.3 2180 -0.3332947363E+02 -0.3336441206E+02 0.19230E-01 0.12402E+00 2692.1 2692.1 2190 -0.3332936441E+02 -0.3337463232E+02 0.18670E-01 0.11932E+00 2688.8 2688.8 2200 -0.3332924137E+02 -0.3338386718E+02 0.20829E-01 0.12152E+00 2685.6 2685.6 2210 -0.3332910937E+02 -0.3338881056E+02 0.21566E-01 0.12695E+00 2682.3 2682.3 2220 -0.3332898629E+02 -0.3339373729E+02 0.22512E-01 0.13087E+00 2679.1 2679.1 2230 -0.3332888303E+02 -0.3339942484E+02 0.22039E-01 0.12992E+00 2675.8 2675.8 2240 -0.3332881241E+02 -0.3340459129E+02 0.19897E-01 0.12506E+00 2672.6 2672.6 2250 -0.3332875459E+02 -0.3340748191E+02 0.17314E-01 0.12147E+00 2669.4 2669.4 2260 -0.3332868488E+02 -0.3340860439E+02 0.17427E-01 0.12208E+00 2666.1 2666.1 2270 -0.3332858829E+02 -0.3340837117E+02 0.19363E-01 0.12707E+00 2662.9 2662.9 2280 -0.3332847793E+02 -0.3340849499E+02 0.20939E-01 0.13309E+00 2659.7 2659.7 2290 -0.3332837371E+02 -0.3341319993E+02 0.22065E-01 0.13503E+00 2656.5 2656.5 2300 -0.3332830075E+02 -0.3342340945E+02 0.22265E-01 0.13023E+00 2653.3 2653.3 2310 -0.3332826604E+02 -0.3343338875E+02 0.18629E-01 0.12261E+00 2650.1 2650.1 2320 -0.3332825226E+02 -0.3344360572E+02 0.17713E-01 0.11826E+00 2646.9 2646.9 2330 -0.3332822722E+02 -0.3345017295E+02 0.18543E-01 0.11880E+00 2643.7 2643.7 2340 -0.3332819280E+02 -0.3344969344E+02 0.18781E-01 0.12181E+00 2640.5 2640.5 2350 -0.3332815016E+02 -0.3344520735E+02 0.20753E-01 0.12450E+00 2637.3 2637.3 2360 -0.3332810459E+02 -0.3343733787E+02 0.21503E-01 0.12534E+00 2634.1 2634.1 2370 -0.3332805635E+02 -0.3342939509E+02 0.20648E-01 0.12550E+00 2630.9 2630.9 2380 -0.3332800118E+02 -0.3342518262E+02 0.20458E-01 0.12674E+00 2627.7 2627.7 2390 -0.3332794043E+02 -0.3342357280E+02 0.19620E-01 0.12814E+00 2624.5 2624.5 2400 -0.3332788637E+02 -0.3342312697E+02 0.19471E-01 0.12621E+00 2621.4 2621.4 2410 -0.3332783917E+02 -0.3342287071E+02 0.20645E-01 0.12146E+00 2618.2 2618.2 2420 -0.3332778895E+02 -0.3342108581E+02 0.19454E-01 0.11967E+00 2615.0 2615.0 2430 -0.3332772229E+02 -0.3342274595E+02 0.19094E-01 0.12528E+00 2611.9 2611.9 2440 -0.3332763991E+02 -0.3342892401E+02 0.19484E-01 0.13356E+00 2608.7 2608.7 2450 -0.3332757815E+02 -0.3343539096E+02 0.18461E-01 0.13273E+00 2605.6 2605.6 2460 -0.3332755496E+02 -0.3344080876E+02 0.18961E-01 0.12104E+00 2602.4 2602.4 2470 -0.3332756114E+02 -0.3344156433E+02 0.19728E-01 0.10934E+00 2599.3 2599.3 2480 -0.3332755304E+02 -0.3343496427E+02 0.18195E-01 0.10700E+00 2596.1 2596.1 2490 -0.3332748893E+02 -0.3342470848E+02 0.18147E-01 0.11702E+00 2593.0 2593.0 2500 -0.3332738424E+02 -0.3341203645E+02 0.20422E-01 0.13258E+00 2589.9 2589.9 2510 -0.3332727848E+02 -0.3339518438E+02 0.19903E-01 0.13732E+00 2586.7 2586.7 2520 -0.3332718694E+02 -0.3338279116E+02 0.21355E-01 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-0.3338220720E+02 0.19728E-01 0.10593E+00 2543.3 2543.3 2660 -0.3332605405E+02 -0.3337262839E+02 0.18624E-01 0.11202E+00 2540.2 2540.2 2670 -0.3332588534E+02 -0.3336817112E+02 0.19193E-01 0.13257E+00 2537.1 2537.1 2680 -0.3332571576E+02 -0.3336733266E+02 0.18111E-01 0.14727E+00 2534.1 2534.1 2690 -0.3332558280E+02 -0.3337374787E+02 0.19072E-01 0.13522E+00 2531.0 2531.0 2700 -0.3332552298E+02 -0.3338328524E+02 0.19279E-01 0.11237E+00 2528.0 2528.0 2710 -0.3332549158E+02 -0.3339108011E+02 0.17646E-01 0.10059E+00 2524.9 2524.9 2720 -0.3332542285E+02 -0.3339638474E+02 0.16907E-01 0.10502E+00 2521.9 2521.9 2730 -0.3332530558E+02 -0.3339836623E+02 0.17483E-01 0.12138E+00 2518.8 2518.8 2740 -0.3332517384E+02 -0.3339777533E+02 0.18822E-01 0.13578E+00 2515.8 2515.8 2750 -0.3332506928E+02 -0.3339660606E+02 0.19831E-01 0.13203E+00 2512.7 2512.7 2760 -0.3332500430E+02 -0.3339567493E+02 0.18440E-01 0.11666E+00 2509.7 2509.7 2770 -0.3332495767E+02 -0.3340090475E+02 0.20564E-01 0.10783E+00 2506.6 2506.6 2780 -0.3332488422E+02 -0.3340595055E+02 0.20100E-01 0.11086E+00 2503.6 2503.6 2790 -0.3332479782E+02 -0.3341352538E+02 0.20714E-01 0.12136E+00 2500.6 2500.6 2800 -0.3332471605E+02 -0.3341977038E+02 0.19657E-01 0.12772E+00 2497.6 2497.6 2810 -0.3332467268E+02 -0.3342612517E+02 0.20268E-01 0.12169E+00 2494.5 2494.5 2820 -0.3332466195E+02 -0.3342893959E+02 0.18852E-01 0.11013E+00 2491.5 2491.5 2830 -0.3332466464E+02 -0.3342872342E+02 0.17291E-01 0.10459E+00 2488.5 2488.5 2840 -0.3332463084E+02 -0.3342665078E+02 0.17208E-01 0.11012E+00 2485.5 2485.5 2850 -0.3332456100E+02 -0.3342064201E+02 0.16631E-01 0.12284E+00 2482.5 2482.5 2860 -0.3332448423E+02 -0.3341277656E+02 0.16939E-01 0.13109E+00 2479.5 2479.5 2870 -0.3332441595E+02 -0.3340430530E+02 0.17584E-01 0.12552E+00 2476.5 2476.5 2880 -0.3332436572E+02 -0.3339706736E+02 0.19249E-01 0.11283E+00 2473.5 2473.5 2890 -0.3332431172E+02 -0.3339036716E+02 0.19842E-01 0.10611E+00 2470.5 2470.5 2900 -0.3332422338E+02 -0.3338467493E+02 0.18911E-01 0.11109E+00 2467.5 2467.5 2910 -0.3332409721E+02 -0.3338144852E+02 0.18233E-01 0.12450E+00 2464.6 2464.6 2920 -0.3332396575E+02 -0.3338259954E+02 0.19611E-01 0.13309E+00 2461.6 2461.6 2930 -0.3332386256E+02 -0.3338553961E+02 0.19851E-01 0.12534E+00 2458.6 2458.6 2940 -0.3332380881E+02 -0.3338820943E+02 0.18283E-01 0.10986E+00 2455.6 2455.6 2950 -0.3332376870E+02 -0.3339184223E+02 0.18436E-01 0.10161E+00 2452.7 2452.7 2960 -0.3332369798E+02 -0.3339299391E+02 0.17582E-01 0.10582E+00 2449.7 2449.7 2970 -0.3332359436E+02 -0.3339177469E+02 0.17365E-01 0.11859E+00 2446.7 2446.7 2980 -0.3332348252E+02 -0.3338893119E+02 0.18412E-01 0.12830E+00 2443.8 2443.8 2990 -0.3332338587E+02 -0.3338406965E+02 0.18416E-01 0.12417E+00 2440.8 2440.8 3000 -0.3332331889E+02 -0.3338052697E+02 0.19442E-01 0.11161E+00 2437.9 2437.9 3010 -0.3332325770E+02 -0.3337625928E+02 0.19163E-01 0.10309E+00 2434.9 2434.9 3020 -0.3332317022E+02 -0.3337181285E+02 0.19111E-01 0.10480E+00 2432.0 2432.0 3030 -0.3332304689E+02 -0.3336817302E+02 0.20395E-01 0.11556E+00 2429.0 2429.0 3040 -0.3332290892E+02 -0.3336151991E+02 0.18082E-01 0.12650E+00 2426.1 2426.1 3050 -0.3332278771E+02 -0.3335499970E+02 0.15330E-01 0.12732E+00 2423.2 2423.2 3060 -0.3332267653E+02 -0.3335349641E+02 0.15420E-01 0.11930E+00 2420.3 2420.3 3070 -0.3332256976E+02 -0.3335575005E+02 0.16517E-01 0.11198E+00 2417.3 2417.3 3080 -0.3332245769E+02 -0.3335965597E+02 0.17762E-01 0.11068E+00 2414.4 2414.4 3090 -0.3332233536E+02 -0.3336107912E+02 0.17157E-01 0.11327E+00 2411.5 2411.5 3100 -0.3332220478E+02 -0.3336174493E+02 0.18806E-01 0.11497E+00 2408.6 2408.6 3110 -0.3332207929E+02 -0.3336105017E+02 0.21760E-01 0.11336E+00 2405.7 2405.7 3120 -0.3332196863E+02 -0.3335914196E+02 0.22109E-01 0.11006E+00 2402.8 2402.8 3130 -0.3332186722E+02 -0.3335831453E+02 0.20290E-01 0.10912E+00 2399.8 2399.8 3140 -0.3332175996E+02 -0.3335740696E+02 0.17210E-01 0.11215E+00 2396.9 2396.9 3150 -0.3332164937E+02 -0.3335382879E+02 0.14035E-01 0.11647E+00 2394.0 2394.0 3160 -0.3332152588E+02 -0.3334982998E+02 0.13269E-01 0.11897E+00 2391.2 2391.2 3170 -0.3332138986E+02 -0.3334748776E+02 0.15981E-01 0.11771E+00 2388.3 2388.3 3180 -0.3332125347E+02 -0.3334510436E+02 0.19190E-01 0.11402E+00 2385.4 2385.4 3190 -0.3332111900E+02 -0.3334285805E+02 0.20217E-01 0.11122E+00 2382.5 2382.5 3200 -0.3332098226E+02 -0.3334341205E+02 0.20062E-01 0.11158E+00 2379.6 2379.6 3210 -0.3332084083E+02 -0.3334908739E+02 0.20363E-01 0.11511E+00 2376.7 2376.7 3220 -0.3332070653E+02 -0.3336022913E+02 0.20044E-01 0.11902E+00 2373.9 2373.9 3230 -0.3332059773E+02 -0.3337232945E+02 0.16519E-01 0.11864E+00 2371.0 2371.0 3240 -0.3332052170E+02 -0.3338597118E+02 0.15369E-01 0.11323E+00 2368.1 2368.1 3250 -0.3332046145E+02 -0.3339980268E+02 0.16488E-01 0.10786E+00 2365.3 2365.3 3260 -0.3332041177E+02 -0.3341266988E+02 0.17821E-01 0.10710E+00 2362.4 2362.4 3270 -0.3332036222E+02 -0.3342249170E+02 0.16281E-01 0.11106E+00 2359.6 2359.6 3280 -0.3332031809E+02 -0.3343364385E+02 0.17246E-01 0.11564E+00 2356.7 2356.7 3290 -0.3332028543E+02 -0.3344293587E+02 0.18138E-01 0.11530E+00 2353.9 2353.9 3300 -0.3332028007E+02 -0.3345058515E+02 0.19089E-01 0.10978E+00 2351.0 2351.0 3310 -0.3332029874E+02 -0.3345624418E+02 0.19741E-01 0.10366E+00 2348.2 2348.2 3320 -0.3332033051E+02 -0.3345743389E+02 0.18190E-01 0.10089E+00 2345.3 2345.3 3330 -0.3332035108E+02 -0.3345377182E+02 0.16082E-01 0.10333E+00 2342.5 2342.5 3340 -0.3332034404E+02 -0.3345033713E+02 0.17747E-01 0.11130E+00 2339.7 2339.7 3350 -0.3332031641E+02 -0.3344645558E+02 0.18522E-01 0.12033E+00 2336.8 2336.8 3360 -0.3332029825E+02 -0.3344339474E+02 0.16787E-01 0.12253E+00 2334.0 2334.0 3370 -0.3332029502E+02 -0.3344358536E+02 0.14376E-01 0.11705E+00 2331.2 2331.2 3380 -0.3332030208E+02 -0.3345064123E+02 0.15935E-01 0.11055E+00 2328.4 2328.4 3390 -0.3332030993E+02 -0.3345873360E+02 0.17963E-01 0.10677E+00 2325.6 2325.6 3400 -0.3332032305E+02 -0.3346509416E+02 0.19315E-01 0.10552E+00 2322.7 2322.7 3410 -0.3332035045E+02 -0.3346797737E+02 0.19605E-01 0.10468E+00 2319.9 2319.9 3420 -0.3332038601E+02 -0.3346338121E+02 0.16969E-01 0.10278E+00 2317.1 2317.1 3430 -0.3332042031E+02 -0.3345557582E+02 0.17553E-01 0.10151E+00 2314.3 2314.3 3440 -0.3332042295E+02 -0.3344356284E+02 0.17812E-01 0.10418E+00 2311.5 2311.5 3450 -0.3332039532E+02 -0.3343261005E+02 0.18881E-01 0.11250E+00 2308.7 2308.7 3460 -0.3332034689E+02 -0.3342321913E+02 0.17389E-01 0.12206E+00 2305.9 2305.9 3470 -0.3332030615E+02 -0.3341755705E+02 0.15512E-01 0.12320E+00 2303.2 2303.2 3480 -0.3332027901E+02 -0.3341767250E+02 0.16132E-01 0.11428E+00 2300.4 2300.4 3490 -0.3332026894E+02 -0.3341801654E+02 0.15309E-01 0.10376E+00 2297.6 2297.6 3500 -0.3332025533E+02 -0.3341841831E+02 0.15640E-01 0.99277E-01 2294.8 2294.8 3510 -0.3332021813E+02 -0.3341785529E+02 0.17387E-01 0.10276E+00 2292.0 2292.0 3520 -0.3332016130E+02 -0.3341379687E+02 0.17668E-01 0.11033E+00 2289.3 2289.3 3530 -0.3332010061E+02 -0.3340780118E+02 0.18121E-01 0.11434E+00 2286.5 2286.5 3540 -0.3332004505E+02 -0.3340037109E+02 0.18304E-01 0.11081E+00 2283.7 2283.7 3550 -0.3331999778E+02 -0.3339453156E+02 0.19974E-01 0.10377E+00 2281.0 2281.0 3560 -0.3331994902E+02 -0.3339034415E+02 0.20745E-01 0.10007E+00 2278.2 2278.2 3570 -0.3331988748E+02 -0.3338644436E+02 0.18319E-01 0.10335E+00 2275.5 2275.5 3580 -0.3331981200E+02 -0.3338395899E+02 0.16309E-01 0.11197E+00 2272.7 2272.7 3590 -0.3331972678E+02 -0.3338146369E+02 0.14812E-01 0.11833E+00 2270.0 2270.0 3600 -0.3331964935E+02 -0.3338070626E+02 0.15272E-01 0.11585E+00 2267.2 2267.2 3610 -0.3331958378E+02 -0.3338052265E+02 0.14987E-01 0.10798E+00 2264.5 2264.5 3620 -0.3331952622E+02 -0.3338111229E+02 0.14345E-01 0.10277E+00 2261.8 2261.8 3630 -0.3331945374E+02 -0.3338313315E+02 0.15006E-01 0.10406E+00 2259.0 2259.0 3640 -0.3331936199E+02 -0.3338489469E+02 0.15974E-01 0.10954E+00 2256.3 2256.3 3650 -0.3331926125E+02 -0.3338718191E+02 0.18532E-01 0.11291E+00 2253.6 2253.6 3660 -0.3331917522E+02 -0.3338928726E+02 0.21253E-01 0.10938E+00 2250.8 2250.8 3670 -0.3331912196E+02 -0.3339089440E+02 0.20642E-01 0.10204E+00 2248.1 2248.1 3680 -0.3331908502E+02 -0.3339097677E+02 0.16444E-01 0.97819E-01 2245.4 2245.4 3690 -0.3331904031E+02 -0.3339525721E+02 0.17637E-01 0.10036E+00 2242.7 2242.7 3700 -0.3331897240E+02 -0.3339938742E+02 0.18766E-01 0.10739E+00 2240.0 2240.0 3710 -0.3331891196E+02 -0.3339859136E+02 0.15646E-01 0.11210E+00 2237.3 2237.3 3720 -0.3331887037E+02 -0.3339598265E+02 0.13741E-01 0.11011E+00 2234.6 2234.6 3730 -0.3331882887E+02 -0.3339327498E+02 0.13746E-01 0.10483E+00 2231.9 2231.9 3740 -0.3331877816E+02 -0.3339110729E+02 0.14129E-01 0.10305E+00 2229.2 2229.2 3750 -0.3331870420E+02 -0.3339108961E+02 0.15175E-01 0.10733E+00 2226.5 2226.5 3760 -0.3331861843E+02 -0.3339336215E+02 0.16940E-01 0.11321E+00 2223.8 2223.8 3770 -0.3331853371E+02 -0.3339583260E+02 0.17900E-01 0.11274E+00 2221.1 2221.1 3780 -0.3331846804E+02 -0.3340043265E+02 0.20867E-01 0.10478E+00 2218.4 2218.4 3790 -0.3331843432E+02 -0.3340702195E+02 0.22756E-01 0.96678E-01 2215.7 2215.7 3800 -0.3331841798E+02 -0.3341423620E+02 0.19706E-01 0.94886E-01 2213.0 2213.0 3810 -0.3331840368E+02 -0.3342050548E+02 0.15517E-01 0.10026E+00 2210.4 2210.4 3820 -0.3331838419E+02 -0.3342529004E+02 0.13766E-01 0.10877E+00 2207.7 2207.7 3830 -0.3331835913E+02 -0.3342743830E+02 0.13403E-01 0.11265E+00 2205.0 2205.0 3840 -0.3331834589E+02 -0.3342675297E+02 0.12881E-01 0.10884E+00 2202.4 2202.4 3850 -0.3331834168E+02 -0.3342640081E+02 0.13565E-01 0.10294E+00 2199.7 2199.7 3860 -0.3331833233E+02 -0.3342619035E+02 0.14142E-01 0.10121E+00 2197.0 2197.0 3870 -0.3331829691E+02 -0.3342712090E+02 0.15339E-01 0.10472E+00 2194.4 2194.4 3880 -0.3331825126E+02 -0.3342993256E+02 0.19323E-01 0.10869E+00 2191.7 2191.7 3890 -0.3331821766E+02 -0.3343056981E+02 0.21215E-01 0.10660E+00 2189.1 2189.1 3900 -0.3331821528E+02 -0.3343153273E+02 0.21197E-01 0.99254E-01 2186.4 2186.4 3910 -0.3331823465E+02 -0.3343147554E+02 0.18125E-01 0.93259E-01 2183.8 2183.8 3920 -0.3331825592E+02 -0.3342961695E+02 0.15469E-01 0.92939E-01 2181.2 2181.2 3930 -0.3331824732E+02 -0.3342627515E+02 0.15053E-01 0.99410E-01 2178.5 2178.5 3940 -0.3331821229E+02 -0.3342234514E+02 0.15935E-01 0.10990E+00 2175.9 2175.9 3950 -0.3331817080E+02 -0.3341739283E+02 0.15220E-01 0.11628E+00 2173.3 2173.3 3960 -0.3331814029E+02 -0.3341377866E+02 0.13927E-01 0.11270E+00 2170.6 2170.6 3970 -0.3331812220E+02 -0.3341483439E+02 0.14770E-01 0.10405E+00 2168.0 2168.0 3980 -0.3331810841E+02 -0.3341896873E+02 0.16310E-01 0.98446E-01 2165.4 2165.4 3990 -0.3331808988E+02 -0.3342432923E+02 0.16619E-01 0.99313E-01 2162.8 2162.8 4000 -0.3331806516E+02 -0.3343100090E+02 0.16119E-01 0.10466E+00 2160.2 2160.2 4010 -0.3331804405E+02 -0.3343884135E+02 0.15993E-01 0.10864E+00 2157.5 2157.5 4020 -0.3331803594E+02 -0.3344626220E+02 0.15985E-01 0.10645E+00 2154.9 2154.9 4030 -0.3331805089E+02 -0.3345417942E+02 0.17475E-01 0.10016E+00 2152.3 2152.3 4040 -0.3331808861E+02 -0.3346061974E+02 0.18286E-01 0.94542E-01 2149.7 2149.7 4050 -0.3331813574E+02 -0.3346223885E+02 0.16026E-01 0.92220E-01 2147.1 2147.1 4060 -0.3331817979E+02 -0.3346171571E+02 0.15800E-01 0.94035E-01 2144.5 2144.5 4070 -0.3331820914E+02 -0.3345803925E+02 0.17136E-01 0.98274E-01 2141.9 2141.9 4080 -0.3331823445E+02 -0.3344860258E+02 0.17518E-01 0.10049E+00 2139.4 2139.4 4090 -0.3331825869E+02 -0.3343272441E+02 0.16410E-01 0.97772E-01 2136.8 2136.8 4100 -0.3331827292E+02 -0.3341140839E+02 0.14710E-01 0.93130E-01 2134.2 2134.2 4110 -0.3331823303E+02 -0.3339078810E+02 0.14634E-01 0.95162E-01 2131.6 2131.6 4120 -0.3331811204E+02 -0.3337713252E+02 0.14321E-01 0.11271E+00 2129.0 2129.0 4130 -0.3331796273E+02 -0.3338045943E+02 0.15037E-01 0.13942E+00 2126.5 2126.5 4140 -0.3331782166E+02 -0.3340160160E+02 0.17074E-01 0.13827E+00 2123.9 2123.9 4150 -0.3331777206E+02 -0.3342516813E+02 0.16367E-01 0.10485E+00 2121.3 2121.3 4160 -0.3331785514E+02 -0.3344410098E+02 0.16394E-01 0.76643E-01 2118.8 2118.8 4170 -0.3331794467E+02 -0.3345464737E+02 0.14874E-01 0.66411E-01 2116.2 2116.2 4180 -0.3331799300E+02 -0.3345895991E+02 0.13490E-01 0.72896E-01 2113.6 2113.6 4190 -0.3331797227E+02 -0.3346155370E+02 0.16368E-01 0.95955E-01 2111.1 2111.1 4200 -0.3331792761E+02 -0.3345949731E+02 0.18804E-01 0.12504E+00 2108.5 2108.5 4210 -0.3331791251E+02 -0.3345735875E+02 0.20833E-01 0.12854E+00 2106.0 2106.0 4220 -0.3331794540E+02 -0.3345302950E+02 0.16847E-01 0.10184E+00 2103.4 2103.4 4230 -0.3331806142E+02 -0.3344892019E+02 0.13137E-01 0.77878E-01 2100.9 2100.9 4240 -0.3331813901E+02 -0.3344723385E+02 0.13001E-01 0.72601E-01 2098.4 2098.4 4250 -0.3331813280E+02 -0.3344483243E+02 0.13276E-01 0.87553E-01 2095.8 2095.8 4260 -0.3331806824E+02 -0.3344163388E+02 0.14252E-01 0.11843E+00 2093.3 2093.3 4270 -0.3331802061E+02 -0.3343777550E+02 0.16026E-01 0.13581E+00 2090.8 2090.8 4280 -0.3331798732E+02 -0.3343363289E+02 0.16327E-01 0.11481E+00 2088.2 2088.2 4290 -0.3331804291E+02 -0.3343395153E+02 0.18369E-01 0.85510E-01 2085.7 2085.7 4300 -0.3331811135E+02 -0.3343461485E+02 0.17122E-01 0.72604E-01 2083.2 2083.2 4310 -0.3331813692E+02 -0.3343430958E+02 0.13575E-01 0.78338E-01 2080.7 2080.7 4320 -0.3331810066E+02 -0.3343582819E+02 0.14546E-01 0.99705E-01 2078.1 2078.1 4330 -0.3331805105E+02 -0.3343586857E+02 0.18102E-01 0.12171E+00 2075.6 2075.6 4340 -0.3331802005E+02 -0.3343099414E+02 0.17833E-01 0.11868E+00 2073.1 2073.1 4350 -0.3331804159E+02 -0.3342572075E+02 0.14581E-01 0.97041E-01 2070.6 2070.6 4360 -0.3331809066E+02 -0.3342605576E+02 0.13256E-01 0.83363E-01 2068.1 2068.1 4370 -0.3331810032E+02 -0.3343413396E+02 0.15632E-01 0.86914E-01 2065.6 2065.6 4380 -0.3331807802E+02 -0.3344447679E+02 0.16629E-01 0.10288E+00 2063.1 2063.1 4390 -0.3331806291E+02 -0.3345208090E+02 0.15159E-01 0.11403E+00 2060.6 2060.6 4400 -0.3331807646E+02 -0.3345819658E+02 0.16306E-01 0.10599E+00 2058.1 2058.1 4410 -0.3331813760E+02 -0.3345944191E+02 0.16048E-01 0.88292E-01 2055.6 2055.6 4420 -0.3331822063E+02 -0.3345646241E+02 0.13427E-01 0.77910E-01 2053.2 2053.2 4430 -0.3331826596E+02 -0.3345452090E+02 0.13082E-01 0.82193E-01 2050.7 2050.7 4440 -0.3331826077E+02 -0.3345387215E+02 0.15399E-01 0.99840E-01 2048.2 2048.2 4450 -0.3331824916E+02 -0.3344796236E+02 0.15656E-01 0.11574E+00 2045.7 2045.7 4460 -0.3331824876E+02 -0.3343685532E+02 0.14593E-01 0.11060E+00 2043.3 2043.3 4470 -0.3331827253E+02 -0.3342681928E+02 0.15047E-01 0.92982E-01 2040.8 2040.8 4480 -0.3331829317E+02 -0.3342155755E+02 0.15866E-01 0.83971E-01 2038.3 2038.3 4490 -0.3331827423E+02 -0.3342444056E+02 0.17331E-01 0.91549E-01 2035.9 2035.9 4500 -0.3331822991E+02 -0.3343355048E+02 0.17973E-01 0.10886E+00 2033.4 2033.4 4510 -0.3331820275E+02 -0.3344523814E+02 0.17821E-01 0.11548E+00 2030.9 2030.9 4520 -0.3331821833E+02 -0.3345336248E+02 0.15738E-01 0.10076E+00 2028.5 2028.5 4530 -0.3331830218E+02 -0.3345682643E+02 0.13790E-01 0.81105E-01 2026.0 2026.0 4540 -0.3331839286E+02 -0.3345511837E+02 0.11618E-01 0.71757E-01 2023.6 2023.6 4550 -0.3331843629E+02 -0.3345133513E+02 0.11556E-01 0.77427E-01 2021.1 2021.1 4560 -0.3331841272E+02 -0.3344715022E+02 0.14714E-01 0.98130E-01 2018.7 2018.7 4570 -0.3331837391E+02 -0.3343850700E+02 0.16040E-01 0.12114E+00 2016.2 2016.2 4580 -0.3331834483E+02 -0.3342857028E+02 0.16778E-01 0.11928E+00 2013.8 2013.8 4590 -0.3331835441E+02 -0.3342003138E+02 0.16572E-01 0.95388E-01 2011.4 2011.4 4600 -0.3331840087E+02 -0.3341419653E+02 0.14365E-01 0.77695E-01 2008.9 2008.9 4610 -0.3331841072E+02 -0.3341334021E+02 0.13171E-01 0.77854E-01 2006.5 2006.5 4620 -0.3331836020E+02 -0.3341841140E+02 0.15450E-01 0.94883E-01 2004.1 2004.1 4630 -0.3331829329E+02 -0.3342637612E+02 0.18201E-01 0.11676E+00 2001.7 2001.7 4640 -0.3331824569E+02 -0.3343421344E+02 0.17288E-01 0.11857E+00 1999.3 1999.3 4650 -0.3331825820E+02 -0.3344182744E+02 0.15181E-01 0.97703E-01 1996.8 1996.8 4660 -0.3331833802E+02 -0.3344867265E+02 0.14717E-01 0.77172E-01 1994.4 1994.4 4670 -0.3331841864E+02 -0.3345053053E+02 0.12757E-01 0.69137E-01 1992.0 1992.0 4680 -0.3331846082E+02 -0.3344974680E+02 0.12373E-01 0.75517E-01 1989.6 1989.6 4690 -0.3331844693E+02 -0.3344798744E+02 0.14804E-01 0.95685E-01 1987.2 1987.2 4700 -0.3331841665E+02 -0.3344072645E+02 0.14338E-01 0.11800E+00 1984.8 1984.8 4710 -0.3331839431E+02 -0.3343348574E+02 0.14750E-01 0.11835E+00 1982.4 1982.4 4720 -0.3331840148E+02 -0.3342885962E+02 0.15380E-01 0.97798E-01 1980.0 1980.0 4730 -0.3331844584E+02 -0.3342744871E+02 0.14522E-01 0.81075E-01 1977.6 1977.6 4740 -0.3331847016E+02 -0.3343182404E+02 0.15408E-01 0.79172E-01 1975.2 1975.2 4750 -0.3331846479E+02 -0.3344014336E+02 0.18106E-01 0.89388E-01 1972.8 1972.8 4760 -0.3331845887E+02 -0.3344598538E+02 0.17686E-01 0.10120E+00 1970.4 1970.4 4770 -0.3331847938E+02 -0.3344569109E+02 0.15576E-01 0.10025E+00 1968.1 1968.1 4780 -0.3331852918E+02 -0.3344019362E+02 0.15140E-01 0.86548E-01 1965.7 1965.7 4790 -0.3331859009E+02 -0.3342829807E+02 0.13136E-01 0.73685E-01 1963.3 1963.3 4800 -0.3331861165E+02 -0.3341438281E+02 0.11312E-01 0.73145E-01 1960.9 1960.9 4810 -0.3331853913E+02 -0.3340534265E+02 0.13417E-01 0.91841E-01 1958.6 1958.6 4820 -0.3331841992E+02 -0.3340189419E+02 0.16385E-01 0.12574E+00 1956.2 1956.2 4830 -0.3331832491E+02 -0.3340391778E+02 0.16684E-01 0.13657E+00 1953.8 1953.8 4840 -0.3331826898E+02 -0.3341128873E+02 0.15050E-01 0.10621E+00 1951.5 1951.5 4850 -0.3331833544E+02 -0.3342020670E+02 0.12584E-01 0.75969E-01 1949.1 1949.1 4860 -0.3331840648E+02 -0.3342913308E+02 0.11266E-01 0.65032E-01 1946.8 1946.8 4870 -0.3331843605E+02 -0.3343722043E+02 0.11733E-01 0.71192E-01 1944.4 1944.4 4880 -0.3331841607E+02 -0.3344237992E+02 0.12832E-01 0.90678E-01 1942.1 1942.1 4890 -0.3331838244E+02 -0.3344489673E+02 0.16441E-01 0.11113E+00 1939.7 1939.7 4900 -0.3331836481E+02 -0.3344150861E+02 0.18767E-01 0.10992E+00 1937.4 1937.4 4910 -0.3331839370E+02 -0.3343296702E+02 0.17495E-01 0.87937E-01 1935.0 1935.0 4920 -0.3331846491E+02 -0.3342241017E+02 0.14936E-01 0.68277E-01 1932.7 1932.7 4930 -0.3331850715E+02 -0.3341385669E+02 0.14548E-01 0.63364E-01 1930.3 1930.3 4940 -0.3331846015E+02 -0.3340642740E+02 0.14064E-01 0.77985E-01 1928.0 1928.0 4950 -0.3331833556E+02 -0.3340224410E+02 0.15042E-01 0.11357E+00 1925.7 1925.7 4960 -0.3331824449E+02 -0.3340304868E+02 0.16875E-01 0.14101E+00 1923.4 1923.4 4970 -0.3331815249E+02 -0.3340771465E+02 0.15445E-01 0.11867E+00 1921.0 1921.0 4980 -0.3331819945E+02 -0.3341622807E+02 0.13291E-01 0.81491E-01 1918.7 1918.7 4990 -0.3331828585E+02 -0.3342508960E+02 0.10936E-01 0.63616E-01 1916.4 1916.4 5000 -0.3331833506E+02 -0.3343443318E+02 0.10395E-01 0.65463E-01 1914.1 1914.1 5010 -0.3331832953E+02 -0.3344277834E+02 0.11596E-01 0.82936E-01 1911.8 1911.8 5020 -0.3331829899E+02 -0.3344964491E+02 0.15391E-01 0.10749E+00 1909.4 1909.4 5030 -0.3331828272E+02 -0.3345162897E+02 0.17474E-01 0.11559E+00 1907.1 1907.1 5040 -0.3331830091E+02 -0.3344951503E+02 0.15975E-01 0.97266E-01 1904.8 1904.8 5050 -0.3331838341E+02 -0.3344507312E+02 0.12636E-01 0.75220E-01 1902.5 1902.5 5060 -0.3331846139E+02 -0.3344138037E+02 0.11705E-01 0.65688E-01 1900.2 1900.2 5070 -0.3331848873E+02 -0.3344007873E+02 0.14681E-01 0.71885E-01 1897.9 1897.9 5080 -0.3331845438E+02 -0.3343704056E+02 0.15458E-01 0.93596E-01 1895.6 1895.6 5090 -0.3331840584E+02 -0.3343722424E+02 0.17243E-01 0.11881E+00 1893.3 1893.3 5100 -0.3331837247E+02 -0.3344346093E+02 0.19765E-01 0.11896E+00 1891.1 1891.1 5110 -0.3331839110E+02 -0.3344950719E+02 0.15336E-01 0.93900E-01 1888.8 1888.8 5120 -0.3331850316E+02 -0.3345525660E+02 0.10467E-01 0.72758E-01 1886.5 1886.5 5130 -0.3331860364E+02 -0.3346334247E+02 0.97459E-02 0.67409E-01 1884.2 1884.2 5140 -0.3331866191E+02 -0.3347158197E+02 0.11442E-01 0.76290E-01 1881.9 1881.9 5150 -0.3331868976E+02 -0.3347726158E+02 0.13483E-01 0.94541E-01 1879.7 1879.7 5160 -0.3331871664E+02 -0.3347931718E+02 0.14458E-01 0.10859E+00 1877.4 1877.4 5170 -0.3331875479E+02 -0.3347885444E+02 0.14782E-01 0.10318E+00 1875.1 1875.1 5180 -0.3331883306E+02 -0.3347650240E+02 0.15134E-01 0.84604E-01 1872.8 1872.8 5190 -0.3331894021E+02 -0.3347241450E+02 0.15433E-01 0.69600E-01 1870.6 1870.6 5200 -0.3331903499E+02 -0.3346679429E+02 0.15191E-01 0.65610E-01 1868.3 1868.3 5210 -0.3331908286E+02 -0.3345940873E+02 0.14158E-01 0.74401E-01 1866.1 1866.1 5220 -0.3331908564E+02 -0.3345264143E+02 0.15641E-01 0.94733E-01 1863.8 1863.8 5230 -0.3331907661E+02 -0.3344171584E+02 0.14610E-01 0.11314E+00 1861.6 1861.6 5240 -0.3331907987E+02 -0.3343328330E+02 0.15303E-01 0.10979E+00 1859.3 1859.3 5250 -0.3331910155E+02 -0.3342994200E+02 0.15524E-01 0.90491E-01 1857.1 1857.1 5260 -0.3331915632E+02 -0.3342844695E+02 0.12388E-01 0.75554E-01 1854.8 1854.8 5270 -0.3331920330E+02 -0.3342937253E+02 0.10200E-01 0.73291E-01 1852.6 1852.6 5280 -0.3331921332E+02 -0.3343202292E+02 0.10310E-01 0.82916E-01 1850.3 1850.3 5290 -0.3331920087E+02 -0.3343379609E+02 0.11886E-01 0.97480E-01 1848.1 1848.1 5300 -0.3331918280E+02 -0.3343185444E+02 0.12790E-01 0.10357E+00 1845.9 1845.9 5310 -0.3331917478E+02 -0.3342930170E+02 0.14837E-01 0.95200E-01 1843.6 1843.6 5320 -0.3331919028E+02 -0.3342656043E+02 0.15583E-01 0.82520E-01 1841.4 1841.4 5330 -0.3331921536E+02 -0.3342658919E+02 0.16299E-01 0.75922E-01 1839.2 1839.2 5340 -0.3331922795E+02 -0.3342888848E+02 0.16477E-01 0.77953E-01 1837.0 1837.0 5350 -0.3331923221E+02 -0.3343336838E+02 0.16901E-01 0.85919E-01 1834.7 1834.7 5360 -0.3331923649E+02 -0.3343673923E+02 0.15135E-01 0.93810E-01 1832.5 1832.5 5370 -0.3331925515E+02 -0.3343842701E+02 0.12983E-01 0.94680E-01 1830.3 1830.3 5380 -0.3331929110E+02 -0.3343883639E+02 0.12498E-01 0.87330E-01 1828.1 1828.1 5390 -0.3331933760E+02 -0.3343570839E+02 0.11554E-01 0.78078E-01 1825.9 1825.9 5400 -0.3331938191E+02 -0.3343073303E+02 0.11239E-01 0.74186E-01 1823.7 1823.7 5410 -0.3331939622E+02 -0.3342502579E+02 0.11363E-01 0.79282E-01 1821.5 1821.5 5420 -0.3331937678E+02 -0.3341866557E+02 0.11184E-01 0.92174E-01 1819.3 1819.3 5430 -0.3331933574E+02 -0.3341351393E+02 0.12288E-01 0.10391E+00 1817.1 1817.1 5440 -0.3331929598E+02 -0.3341037304E+02 0.15062E-01 0.10226E+00 1814.9 1814.9 5450 -0.3331927438E+02 -0.3340617636E+02 0.14816E-01 0.88586E-01 1812.7 1812.7 5460 -0.3331927636E+02 -0.3340506374E+02 0.15603E-01 0.75712E-01 1810.5 1810.5 5470 -0.3331927961E+02 -0.3340553747E+02 0.16109E-01 0.71276E-01 1808.3 1808.3 5480 -0.3331926582E+02 -0.3340821181E+02 0.16508E-01 0.76394E-01 1806.1 1806.1 5490 -0.3331923794E+02 -0.3341386029E+02 0.17103E-01 0.88365E-01 1803.9 1803.9 5500 -0.3331921431E+02 -0.3341813724E+02 0.14335E-01 0.98779E-01 1801.7 1801.7 5510 -0.3331920886E+02 -0.3342419983E+02 0.13171E-01 0.98268E-01 1799.6 1799.6 5520 -0.3331922300E+02 -0.3342887391E+02 0.11023E-01 0.87902E-01 1797.4 1797.4 5530 -0.3331926761E+02 -0.3343362048E+02 0.10102E-01 0.77913E-01 1795.2 1795.2 5540 -0.3331931049E+02 -0.3343943113E+02 0.10760E-01 0.75297E-01 1793.1 1793.1 5550 -0.3331933747E+02 -0.3344523091E+02 0.11614E-01 0.80885E-01 1790.9 1790.9 5560 -0.3331935498E+02 -0.3345096772E+02 0.12785E-01 0.90532E-01 1788.7 1788.7 5570 -0.3331936908E+02 -0.3345534207E+02 0.13082E-01 0.95938E-01 1786.6 1786.6 5580 -0.3331939618E+02 -0.3346051437E+02 0.14684E-01 0.91993E-01 1784.4 1784.4 5590 -0.3331944897E+02 -0.3346444284E+02 0.15049E-01 0.82500E-01 1782.2 1782.2 5600 -0.3331952459E+02 -0.3346760553E+02 0.14981E-01 0.74297E-01 1780.1 1780.1 5610 -0.3331960495E+02 -0.3346985755E+02 0.14879E-01 0.71457E-01 1777.9 1777.9 5620 -0.3331967549E+02 -0.3347112591E+02 0.13693E-01 0.76078E-01 1775.8 1775.8 5630 -0.3331972901E+02 -0.3347231203E+02 0.12535E-01 0.86818E-01 1773.6 1773.6 5640 -0.3331977986E+02 -0.3347571335E+02 0.14655E-01 0.95835E-01 1771.5 1771.5 5650 -0.3331983350E+02 -0.3347568218E+02 0.13996E-01 0.93859E-01 1769.4 1769.4 5660 -0.3331991591E+02 -0.3347465569E+02 0.12964E-01 0.83241E-01 1767.2 1767.2 5670 -0.3332001359E+02 -0.3347456561E+02 0.13107E-01 0.73886E-01 1765.1 1765.1 5680 -0.3332010308E+02 -0.3347329100E+02 0.11764E-01 0.72081E-01 1762.9 1762.9 5690 -0.3332017529E+02 -0.3347208578E+02 0.11162E-01 0.78578E-01 1760.8 1760.8 5700 -0.3332022816E+02 -0.3346925515E+02 0.11701E-01 0.88318E-01 1758.7 1758.7 5710 -0.3332027424E+02 -0.3346274793E+02 0.12499E-01 0.92601E-01 1756.6 1756.6 5720 -0.3332032110E+02 -0.3345360825E+02 0.12981E-01 0.87951E-01 1754.4 1754.4 5730 -0.3332036805E+02 -0.3344417492E+02 0.12716E-01 0.80258E-01 1752.3 1752.3 5740 -0.3332040370E+02 -0.3343858273E+02 0.13573E-01 0.77509E-01 1750.2 1750.2 5750 -0.3332041538E+02 -0.3343838390E+02 0.15378E-01 0.82825E-01 1748.1 1748.1 5760 -0.3332041657E+02 -0.3344318290E+02 0.15924E-01 0.92876E-01 1746.0 1746.0 5770 -0.3332042644E+02 -0.3345272729E+02 0.15570E-01 0.97744E-01 1743.9 1743.9 5780 -0.3332046021E+02 -0.3346434327E+02 0.15076E-01 0.90159E-01 1741.8 1741.8 5790 -0.3332054073E+02 -0.3347119486E+02 0.12167E-01 0.75736E-01 1739.6 1739.6 5800 -0.3332065330E+02 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1712.5 5930 -0.3332105795E+02 -0.3341122422E+02 0.13298E-01 0.80653E-01 1710.4 1710.4 5940 -0.3332110328E+02 -0.3341258427E+02 0.11776E-01 0.67247E-01 1708.4 1708.4 5950 -0.3332112876E+02 -0.3341842369E+02 0.11600E-01 0.67087E-01 1706.3 1706.3 5960 -0.3332112774E+02 -0.3342638450E+02 0.11094E-01 0.78973E-01 1704.2 1704.2 5970 -0.3332111424E+02 -0.3343752019E+02 0.11921E-01 0.95851E-01 1702.2 1702.2 5980 -0.3332110710E+02 -0.3345013781E+02 0.13499E-01 0.10161E+00 1700.1 1700.1 5990 -0.3332112789E+02 -0.3346039203E+02 0.13208E-01 0.89185E-01 1698.1 1698.1 6000 -0.3332120805E+02 -0.3346747142E+02 0.11866E-01 0.71852E-01 1696.0 1696.0 6010 -0.3332131448E+02 -0.3347259605E+02 0.11070E-01 0.62007E-01 1694.0 1694.0 6020 -0.3332140967E+02 -0.3347570869E+02 0.10710E-01 0.62287E-01 1691.9 1691.9 6030 -0.3332147962E+02 -0.3347753218E+02 0.11730E-01 0.71853E-01 1689.9 1689.9 6040 -0.3332151867E+02 -0.3347774234E+02 0.13815E-01 0.86779E-01 1687.8 1687.8 6050 -0.3332156440E+02 -0.3347786787E+02 0.17358E-01 0.96412E-01 1685.8 1685.8 6060 -0.3332161961E+02 -0.3347314630E+02 0.15531E-01 0.89675E-01 1683.8 1683.8 6070 -0.3332171536E+02 -0.3346816808E+02 0.13800E-01 0.73504E-01 1681.7 1681.7 6080 -0.3332182303E+02 -0.3346309444E+02 0.12387E-01 0.61692E-01 1679.7 1679.7 6090 -0.3332190922E+02 -0.3345781136E+02 0.10587E-01 0.61081E-01 1677.7 1677.7 6100 -0.3332194606E+02 -0.3345459429E+02 0.10472E-01 0.74105E-01 1675.6 1675.6 6110 -0.3332194205E+02 -0.3345414907E+02 0.11549E-01 0.98493E-01 1673.6 1673.6 6120 -0.3332194427E+02 -0.3345673752E+02 0.12796E-01 0.11421E+00 1671.6 1671.6 6130 -0.3332195076E+02 -0.3346155098E+02 0.12899E-01 0.10051E+00 1669.6 1669.6 6140 -0.3332202720E+02 -0.3346711837E+02 0.11865E-01 0.75234E-01 1667.5 1667.5 6150 -0.3332214701E+02 -0.3347349682E+02 0.11356E-01 0.59978E-01 1665.5 1665.5 6160 -0.3332225332E+02 -0.3347887048E+02 0.10571E-01 0.57713E-01 1663.5 1663.5 6170 -0.3332233335E+02 -0.3348517112E+02 0.12464E-01 0.66356E-01 1661.5 1661.5 6180 -0.3332239593E+02 -0.3348953459E+02 0.15103E-01 0.81487E-01 1659.5 1659.5 6190 -0.3332246134E+02 -0.3348817499E+02 0.14740E-01 0.91944E-01 1657.5 1657.5 6200 -0.3332253828E+02 -0.3348253083E+02 0.13305E-01 0.87454E-01 1655.5 1655.5 6210 -0.3332263581E+02 -0.3347638427E+02 0.12760E-01 0.74519E-01 1653.5 1653.5 6220 -0.3332273947E+02 -0.3347065640E+02 0.11709E-01 0.65519E-01 1651.5 1651.5 6230 -0.3332282364E+02 -0.3346702785E+02 0.11109E-01 0.66471E-01 1649.5 1649.5 6240 -0.3332287427E+02 -0.3346684729E+02 0.12269E-01 0.77860E-01 1647.5 1647.5 6250 -0.3332290994E+02 -0.3346715134E+02 0.12883E-01 0.92829E-01 1645.5 1645.5 6260 -0.3332295079E+02 -0.3346610264E+02 0.13010E-01 0.95983E-01 1643.5 1643.5 6270 -0.3332300808E+02 -0.3346251112E+02 0.12626E-01 0.82389E-01 1641.5 1641.5 6280 -0.3332310047E+02 -0.3345650569E+02 0.11845E-01 0.65239E-01 1639.5 1639.5 6290 -0.3332319370E+02 -0.3344731995E+02 0.97694E-02 0.55472E-01 1637.6 1637.6 6300 -0.3332325529E+02 -0.3343855417E+02 0.10425E-01 0.56290E-01 1635.6 1635.6 6310 -0.3332325664E+02 -0.3342803893E+02 0.11758E-01 0.69302E-01 1633.6 1633.6 6320 -0.3332320224E+02 -0.3341561337E+02 0.12979E-01 0.93433E-01 1631.6 1631.6 6330 -0.3332315390E+02 -0.3340556670E+02 0.15960E-01 0.11233E+00 1629.7 1629.7 6340 -0.3332309914E+02 -0.3339730382E+02 0.15018E-01 0.10244E+00 1627.7 1627.7 6350 -0.3332309519E+02 -0.3339432963E+02 0.12394E-01 0.77402E-01 1625.7 1625.7 6360 -0.3332312747E+02 -0.3339708478E+02 0.10722E-01 0.61631E-01 1623.8 1623.8 6370 -0.3332314527E+02 -0.3340328988E+02 0.98584E-02 0.60089E-01 1621.8 1621.8 6380 -0.3332313673E+02 -0.3341244909E+02 0.10378E-01 0.70774E-01 1619.8 1619.8 6390 -0.3332310929E+02 -0.3342292559E+02 0.11550E-01 0.87764E-01 1617.9 1617.9 6400 -0.3332308673E+02 -0.3343447695E+02 0.14176E-01 0.96850E-01 1615.9 1615.9 6410 -0.3332308176E+02 -0.3344359275E+02 0.14496E-01 0.88180E-01 1614.0 1614.0 6420 -0.3332313402E+02 -0.3345140966E+02 0.13775E-01 0.71594E-01 1612.0 1612.0 6430 -0.3332321954E+02 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1586.9 6560 -0.3332424410E+02 -0.3346316575E+02 0.13447E-01 0.84504E-01 1584.9 1584.9 6570 -0.3332428627E+02 -0.3345887910E+02 0.13353E-01 0.87977E-01 1583.0 1583.0 6580 -0.3332432615E+02 -0.3346418452E+02 0.12189E-01 0.90636E-01 1581.1 1581.1 6590 -0.3332437985E+02 -0.3347676064E+02 0.11111E-01 0.87657E-01 1579.2 1579.2 6600 -0.3332445952E+02 -0.3349020107E+02 0.10099E-01 0.77720E-01 1577.3 1577.3 6610 -0.3332457547E+02 -0.3349973172E+02 0.90502E-02 0.66226E-01 1575.4 1575.4 6620 -0.3332471352E+02 -0.3350423653E+02 0.89780E-02 0.58044E-01 1573.5 1573.5 6630 -0.3332484894E+02 -0.3350311330E+02 0.96931E-02 0.55000E-01 1571.6 1571.6 6640 -0.3332496379E+02 -0.3349764038E+02 0.11662E-01 0.58283E-01 1569.7 1569.7 6650 -0.3332504150E+02 -0.3348814954E+02 0.13377E-01 0.68893E-01 1567.8 1567.8 6660 -0.3332508655E+02 -0.3347718774E+02 0.15059E-01 0.84530E-01 1565.9 1565.9 6670 -0.3332512992E+02 -0.3346730717E+02 0.16593E-01 0.94660E-01 1564.0 1564.0 6680 -0.3332517382E+02 -0.3345926622E+02 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0.70187E-01 1404.4 1404.4 7570 -0.3333041685E+02 -0.3346154754E+02 0.89802E-02 0.53922E-01 1402.7 1402.7 7580 -0.3333052498E+02 -0.3346337170E+02 0.75774E-02 0.45880E-01 1401.0 1401.0 7590 -0.3333062303E+02 -0.3346454445E+02 0.77417E-02 0.46510E-01 1399.3 1399.3 7600 -0.3333069237E+02 -0.3346472600E+02 0.85431E-02 0.56175E-01 1397.6 1397.6 7610 -0.3333072995E+02 -0.3346299457E+02 0.87114E-02 0.74122E-01 1395.9 1395.9 7620 -0.3333075923E+02 -0.3346166123E+02 0.10359E-01 0.90959E-01 1394.2 1394.2 7630 -0.3333078380E+02 -0.3346064113E+02 0.12265E-01 0.90170E-01 1392.6 1392.6 7640 -0.3333082717E+02 -0.3345964748E+02 0.12332E-01 0.72890E-01 1390.9 1390.9 7650 -0.3333091251E+02 -0.3345897102E+02 0.10800E-01 0.55841E-01 1389.2 1389.2 7660 -0.3333100883E+02 -0.3345978530E+02 0.99635E-02 0.47459E-01 1387.5 1387.5 7670 -0.3333109503E+02 -0.3346275840E+02 0.10981E-01 0.48341E-01 1385.8 1385.8 7680 -0.3333115925E+02 -0.3346587872E+02 0.11582E-01 0.57748E-01 1384.2 1384.2 7690 -0.3333120890E+02 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1362.6 7820 -0.3333219635E+02 -0.3346112271E+02 0.99810E-02 0.54148E-01 1360.9 1360.9 7830 -0.3333227430E+02 -0.3346609188E+02 0.88870E-02 0.57482E-01 1359.3 1359.3 7840 -0.3333234364E+02 -0.3347491447E+02 0.10074E-01 0.66688E-01 1357.6 1357.6 7850 -0.3333240994E+02 -0.3348422684E+02 0.10854E-01 0.75585E-01 1356.0 1356.0 7860 -0.3333248482E+02 -0.3349185819E+02 0.10155E-01 0.76387E-01 1354.3 1354.3 7870 -0.3333258039E+02 -0.3349749781E+02 0.91993E-02 0.68151E-01 1352.7 1352.7 7880 -0.3333270254E+02 -0.3350091044E+02 0.84179E-02 0.57701E-01 1351.1 1351.1 7890 -0.3333283790E+02 -0.3350319027E+02 0.86628E-02 0.51063E-01 1349.4 1349.4 7900 -0.3333297194E+02 -0.3350472441E+02 0.95252E-02 0.50545E-01 1347.8 1347.8 7910 -0.3333309149E+02 -0.3350480834E+02 0.96658E-02 0.56170E-01 1346.2 1346.2 7920 -0.3333319428E+02 -0.3350484636E+02 0.10472E-01 0.66232E-01 1344.6 1344.6 7930 -0.3333329147E+02 -0.3350497319E+02 0.12094E-01 0.75320E-01 1342.9 1342.9 7940 -0.3333338757E+02 -0.3350319519E+02 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0.74535E-01 1301.4 1301.4 8200 -0.3333617307E+02 -0.3349822122E+02 0.11135E-01 0.69678E-01 1299.8 1299.8 8210 -0.3333627962E+02 -0.3349833195E+02 0.10317E-01 0.62205E-01 1298.2 1298.2 8220 -0.3333640161E+02 -0.3350129874E+02 0.10470E-01 0.56611E-01 1296.6 1296.6 8230 -0.3333652405E+02 -0.3350368240E+02 0.93951E-02 0.54352E-01 1295.1 1295.1 8240 -0.3333665170E+02 -0.3350754166E+02 0.99927E-02 0.55607E-01 1293.5 1293.5 8250 -0.3333677217E+02 -0.3350985250E+02 0.94095E-02 0.59402E-01 1291.9 1291.9 8260 -0.3333689410E+02 -0.3351191711E+02 0.98906E-02 0.63216E-01 1290.4 1290.4 8270 -0.3333701591E+02 -0.3351229031E+02 0.10378E-01 0.64238E-01 1288.8 1288.8 8280 -0.3333714038E+02 -0.3350977789E+02 0.95035E-02 0.61779E-01 1287.3 1287.3 8290 -0.3333727171E+02 -0.3350699339E+02 0.91884E-02 0.58224E-01 1285.7 1285.7 8300 -0.3333739787E+02 -0.3350243115E+02 0.81850E-02 0.55453E-01 1284.2 1284.2 8310 -0.3333752142E+02 -0.3349950918E+02 0.10040E-01 0.54835E-01 1282.6 1282.6 8320 -0.3333763022E+02 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0.52134E-01 1205.9 1205.9 8830 -0.3334510593E+02 -0.3352146301E+02 0.10551E-01 0.53117E-01 1204.4 1204.4 8840 -0.3334524332E+02 -0.3351888986E+02 0.10951E-01 0.54820E-01 1203.0 1203.0 8850 -0.3334537232E+02 -0.3351601273E+02 0.10772E-01 0.56894E-01 1201.5 1201.5 8860 -0.3334550016E+02 -0.3351096509E+02 0.89192E-02 0.58239E-01 1200.1 1200.1 8870 -0.3334562310E+02 -0.3350589999E+02 0.80996E-02 0.58385E-01 1198.6 1198.6 8880 -0.3334573937E+02 -0.3350096969E+02 0.75853E-02 0.58171E-01 1197.2 1197.2 8890 -0.3334584650E+02 -0.3349656249E+02 0.70711E-02 0.58501E-01 1195.7 1195.7 8900 -0.3334594817E+02 -0.3349444605E+02 0.78318E-02 0.59684E-01 1194.3 1194.3 8910 -0.3334604136E+02 -0.3349366231E+02 0.84070E-02 0.61282E-01 1192.8 1192.8 8920 -0.3334613365E+02 -0.3349483545E+02 0.90590E-02 0.62393E-01 1191.4 1191.4 8930 -0.3334622681E+02 -0.3349693006E+02 0.89834E-02 0.61795E-01 1189.9 1189.9 8940 -0.3334632691E+02 -0.3349949024E+02 0.82219E-02 0.59445E-01 1188.5 1188.5 8950 -0.3334643389E+02 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-0.3353759917E+02 0.60879E-02 0.52571E-01 1100.0 1100.0 9590 -0.3335559230E+02 -0.3354554657E+02 0.55474E-02 0.41125E-01 1098.6 1098.6 9600 -0.3335577253E+02 -0.3355110475E+02 0.50867E-02 0.35496E-01 1097.3 1097.3 9610 -0.3335595604E+02 -0.3355548143E+02 0.56088E-02 0.35043E-01 1096.0 1096.0 9620 -0.3335613446E+02 -0.3355780612E+02 0.65087E-02 0.38939E-01 1094.7 1094.7 9630 -0.3335629164E+02 -0.3355840227E+02 0.84814E-02 0.46365E-01 1093.3 1093.3 9640 -0.3335643891E+02 -0.3355727999E+02 0.11689E-01 0.55685E-01 1092.0 1092.0 9650 -0.3335658331E+02 -0.3355396938E+02 0.13167E-01 0.62613E-01 1090.7 1090.7 9660 -0.3335672613E+02 -0.3355036725E+02 0.12401E-01 0.62318E-01 1089.4 1089.4 9670 -0.3335688217E+02 -0.3354927589E+02 0.11769E-01 0.55508E-01 1088.1 1088.1 9680 -0.3335705288E+02 -0.3354932212E+02 0.10078E-01 0.47486E-01 1086.8 1086.8 9690 -0.3335723336E+02 -0.3354996268E+02 0.79695E-02 0.42577E-01 1085.4 1085.4 9700 -0.3335741515E+02 -0.3355157544E+02 0.68427E-02 0.42170E-01 1084.1 1084.1 9710 -0.3335758845E+02 -0.3355320002E+02 0.61550E-02 0.46080E-01 1082.8 1082.8 9720 -0.3335775325E+02 -0.3355393884E+02 0.57352E-02 0.52700E-01 1081.5 1081.5 9730 -0.3335791402E+02 -0.3355361634E+02 0.60693E-02 0.58633E-01 1080.2 1080.2 9740 -0.3335807079E+02 -0.3355123969E+02 0.63309E-02 0.59867E-01 1078.9 1078.9 9750 -0.3335822762E+02 -0.3354629097E+02 0.58949E-02 0.55322E-01 1077.6 1077.6 9760 -0.3335838804E+02 -0.3353989144E+02 0.54198E-02 0.48167E-01 1076.3 1076.3 9770 -0.3335854412E+02 -0.3353299230E+02 0.54404E-02 0.42269E-01 1075.0 1075.0 9780 -0.3335868897E+02 -0.3352681992E+02 0.70512E-02 0.40098E-01 1073.7 1073.7 9790 -0.3335881060E+02 -0.3352042347E+02 0.85726E-02 0.43255E-01 1072.4 1072.4 9800 -0.3335890490E+02 -0.3351652884E+02 0.11678E-01 0.52292E-01 1071.1 1071.1 9810 -0.3335899239E+02 -0.3351342068E+02 0.12844E-01 0.64352E-01 1069.8 1069.8 9820 -0.3335907921E+02 -0.3351342991E+02 0.12443E-01 0.71154E-01 1068.5 1068.5 9830 -0.3335916894E+02 -0.3351684646E+02 0.11315E-01 0.66392E-01 1067.2 1067.2 9840 -0.3335928271E+02 -0.3352157109E+02 0.93489E-02 0.54275E-01 1065.9 1065.9 9850 -0.3335942667E+02 -0.3352534983E+02 0.70718E-02 0.42980E-01 1064.6 1064.6 9860 -0.3335958563E+02 -0.3352944853E+02 0.64637E-02 0.36458E-01 1063.3 1063.3 9870 -0.3335974494E+02 -0.3353301443E+02 0.61128E-02 0.35309E-01 1062.1 1062.1 9880 -0.3335989920E+02 -0.3353578989E+02 0.56337E-02 0.39429E-01 1060.8 1060.8 9890 -0.3336004304E+02 -0.3353830817E+02 0.57335E-02 0.48324E-01 1059.5 1059.5 9900 -0.3336017670E+02 -0.3354005647E+02 0.61562E-02 0.59400E-01 1058.2 1058.2 9910 -0.3336030701E+02 -0.3354083385E+02 0.69436E-02 0.66205E-01 1056.9 1056.9 9920 -0.3336043302E+02 -0.3353964847E+02 0.72406E-02 0.62939E-01 1055.7 1055.7 9930 -0.3336057060E+02 -0.3353749250E+02 0.75515E-02 0.52669E-01 1054.4 1054.4 9940 -0.3336072060E+02 -0.3353418171E+02 0.67651E-02 0.42947E-01 1053.1 1053.1 9950 -0.3336087082E+02 -0.3353239444E+02 0.71516E-02 0.37836E-01 1051.8 1051.8 9960 -0.3336101587E+02 -0.3353248660E+02 0.88298E-02 0.38520E-01 1050.6 1050.6 9970 -0.3336114548E+02 -0.3353379122E+02 0.10019E-01 0.45156E-01 1049.3 1049.3 9980 -0.3336126918E+02 -0.3353742788E+02 0.11011E-01 0.56122E-01 1048.0 1048.0 9990 -0.3336139063E+02 -0.3354147906E+02 0.10298E-01 0.65039E-01 1046.8 1046.8 10000 -0.3336152041E+02 -0.3354652947E+02 0.10391E-01 0.63917E-01 1045.5 1045.5 10010 -0.3336166155E+02 -0.3354930024E+02 0.90782E-02 0.53559E-01 1044.2 1044.2 10020 -0.3336183440E+02 -0.3355144854E+02 0.82741E-02 0.42110E-01 1043.0 1043.0 10030 -0.3336201760E+02 -0.3355169191E+02 0.65519E-02 0.34712E-01 1041.7 1041.7 10040 -0.3336220736E+02 -0.3355119874E+02 0.54870E-02 0.32339E-01 1040.4 1040.4 10050 -0.3336238471E+02 -0.3355061888E+02 0.53099E-02 0.35220E-01 1039.2 1039.2 10060 -0.3336254124E+02 -0.3355000714E+02 0.57220E-02 0.44123E-01 1037.9 1037.9 10070 -0.3336267760E+02 -0.3354949124E+02 0.66321E-02 0.58586E-01 1036.7 1036.7 10080 -0.3336280790E+02 -0.3354863900E+02 0.73933E-02 0.71905E-01 1035.4 1035.4 10090 -0.3336293020E+02 -0.3354799740E+02 0.80756E-02 0.72480E-01 1034.2 1034.2 10100 -0.3336305746E+02 -0.3354752408E+02 0.79575E-02 0.59980E-01 1032.9 1032.9 10110 -0.3336321155E+02 -0.3354779682E+02 0.73866E-02 0.45877E-01 1031.7 1031.7 10120 -0.3336338175E+02 -0.3354972079E+02 0.77597E-02 0.37114E-01 1030.4 1030.4 10130 -0.3336355650E+02 -0.3355209607E+02 0.83609E-02 0.34111E-01 1029.2 1029.2 10140 -0.3336372742E+02 -0.3355381427E+02 0.82897E-02 0.35775E-01 1027.9 1027.9 10150 -0.3336389267E+02 -0.3355601533E+02 0.86865E-02 0.41667E-01 1026.7 1026.7 10160 -0.3336404915E+02 -0.3355873681E+02 0.96674E-02 0.50583E-01 1025.5 1025.5 10170 -0.3336420403E+02 -0.3356065673E+02 0.10224E-01 0.58287E-01 1024.2 1024.2 10180 -0.3336436016E+02 -0.3356013714E+02 0.92362E-02 0.59240E-01 1023.0 1023.0 10190 -0.3336452381E+02 -0.3355946268E+02 0.86282E-02 0.53501E-01 1021.7 1021.7 10200 -0.3336469627E+02 -0.3355927093E+02 0.78568E-02 0.46086E-01 1020.5 1020.5 10210 -0.3336487745E+02 -0.3355811565E+02 0.58809E-02 0.40976E-01 1019.3 1019.3 10220 -0.3336506167E+02 -0.3355824124E+02 0.52225E-02 0.39827E-01 1018.0 1018.0 10230 -0.3336523598E+02 -0.3355893203E+02 0.49692E-02 0.42889E-01 1016.8 1016.8 10240 -0.3336540220E+02 -0.3356088439E+02 0.56985E-02 0.49575E-01 1015.6 1015.6 10250 -0.3336555967E+02 -0.3356302144E+02 0.61288E-02 0.57551E-01 1014.4 1014.4 10260 -0.3336571389E+02 -0.3356524582E+02 0.65459E-02 0.61712E-01 1013.1 1013.1 10270 -0.3336586750E+02 -0.3356665460E+02 0.69639E-02 0.58208E-01 1011.9 1011.9 10280 -0.3336602939E+02 -0.3356632815E+02 0.73255E-02 0.49185E-01 1010.7 1010.7 10290 -0.3336620652E+02 -0.3356519675E+02 0.84657E-02 0.40216E-01 1009.5 1009.5 10300 -0.3336638942E+02 -0.3356231479E+02 0.85085E-02 0.34641E-01 1008.2 1008.2 10310 -0.3336656955E+02 -0.3355945867E+02 0.89739E-02 0.32817E-01 1007.0 1007.0 10320 -0.3336674327E+02 -0.3355691674E+02 0.10128E-01 0.34707E-01 1005.8 1005.8 10330 -0.3336689952E+02 -0.3355419038E+02 0.10231E-01 0.41130E-01 1004.6 1004.6 10340 -0.3336704519E+02 -0.3355346832E+02 0.10618E-01 0.52346E-01 1003.4 1003.4 10350 -0.3336718539E+02 -0.3355230293E+02 0.95152E-02 0.63781E-01 1002.2 1002.2 10360 -0.3336732661E+02 -0.3355093187E+02 0.85291E-02 0.66446E-01 1000.9 1000.9 10370 -0.3336746725E+02 -0.3354899547E+02 0.72652E-02 0.57910E-01 999.7 999.7 10380 -0.3336762439E+02 -0.3354679632E+02 0.56854E-02 0.45878E-01 998.5 998.5 10390 -0.3336779615E+02 -0.3354517951E+02 0.46054E-02 0.37260E-01 997.3 997.3 10400 -0.3336796779E+02 -0.3354442667E+02 0.41269E-02 0.34042E-01 996.1 996.1 10410 -0.3336813026E+02 -0.3354442258E+02 0.40907E-02 0.36320E-01 994.9 994.9 10420 -0.3336827815E+02 -0.3354563797E+02 0.50828E-02 0.44001E-01 993.7 993.7 10430 -0.3336841207E+02 -0.3354653520E+02 0.61139E-02 0.55222E-01 992.5 992.5 10440 -0.3336853696E+02 -0.3354644831E+02 0.73022E-02 0.63639E-01 991.3 991.3 10450 -0.3336865680E+02 -0.3354535676E+02 0.89539E-02 0.62242E-01 990.1 990.1 10460 -0.3336878298E+02 -0.3354192379E+02 0.87991E-02 0.52296E-01 988.9 988.9 10470 -0.3336892360E+02 -0.3353858314E+02 0.86272E-02 0.41066E-01 987.7 987.7 10480 -0.3336907598E+02 -0.3353596331E+02 0.89198E-02 0.33507E-01 986.5 986.5 10490 -0.3336922782E+02 -0.3353427989E+02 0.90239E-02 0.31077E-01 985.3 985.3 10500 -0.3336937335E+02 -0.3353443298E+02 0.94167E-02 0.34019E-01 984.1 984.1 10510 -0.3336950658E+02 -0.3353512145E+02 0.91778E-02 0.42006E-01 983.0 983.0 10520 -0.3336963083E+02 -0.3353565502E+02 0.88455E-02 0.53057E-01 981.8 981.8 10530 -0.3336975287E+02 -0.3353595907E+02 0.88392E-02 0.61953E-01 980.6 980.6 10540 -0.3336986984E+02 -0.3353494864E+02 0.77712E-02 0.62371E-01 979.4 979.4 10550 -0.3336999389E+02 -0.3353405163E+02 0.65617E-02 0.54686E-01 978.2 978.2 10560 -0.3337013074E+02 -0.3353371106E+02 0.51637E-02 0.45430E-01 977.0 977.0 10570 -0.3337028048E+02 -0.3353503131E+02 0.45956E-02 0.39523E-01 975.8 975.8 10580 -0.3337043011E+02 -0.3353778775E+02 0.44378E-02 0.38364E-01 974.7 974.7 10590 -0.3337057710E+02 -0.3354154712E+02 0.45773E-02 0.41456E-01 973.5 973.5 10600 -0.3337071783E+02 -0.3354586186E+02 0.52127E-02 0.47231E-01 972.3 972.3 10610 -0.3337085336E+02 -0.3355030362E+02 0.65101E-02 0.52998E-01 971.1 971.1 10620 -0.3337098823E+02 -0.3355381143E+02 0.80610E-02 0.55101E-01 970.0 970.0 10630 -0.3337112612E+02 -0.3355488732E+02 0.82604E-02 0.51873E-01 968.8 968.8 10640 -0.3337126983E+02 -0.3355503273E+02 0.85542E-02 0.45228E-01 967.6 967.6 10650 -0.3337142912E+02 -0.3355523137E+02 0.99794E-02 0.38578E-01 966.4 966.4 10660 -0.3337159575E+02 -0.3355378387E+02 0.95745E-02 0.34232E-01 965.3 965.3 10670 -0.3337176704E+02 -0.3355258391E+02 0.88963E-02 0.33002E-01 964.1 964.1 10680 -0.3337193489E+02 -0.3355204116E+02 0.88029E-02 0.34990E-01 962.9 962.9 10690 -0.3337209053E+02 -0.3355096041E+02 0.81225E-02 0.40470E-01 961.8 961.8 10700 -0.3337223731E+02 -0.3355034477E+02 0.78915E-02 0.49229E-01 960.6 960.6 10710 -0.3337237434E+02 -0.3354945261E+02 0.73109E-02 0.58333E-01 959.5 959.5 10720 -0.3337250971E+02 -0.3354814903E+02 0.65308E-02 0.61882E-01 958.3 958.3 10730 -0.3337264455E+02 -0.3354718956E+02 0.61782E-02 0.56870E-01 957.1 957.1 10740 -0.3337278853E+02 -0.3354629472E+02 0.55161E-02 0.47556E-01 956.0 956.0 10750 -0.3337294599E+02 -0.3354577103E+02 0.47411E-02 0.39723E-01 954.8 954.8 10760 -0.3337310702E+02 -0.3354615983E+02 0.43917E-02 0.35982E-01 953.7 953.7 10770 -0.3337326652E+02 -0.3354811700E+02 0.53076E-02 0.36588E-01 952.5 952.5 10780 -0.3337341665E+02 -0.3354973877E+02 0.59886E-02 0.40857E-01 951.4 951.4 10790 -0.3337355939E+02 -0.3355152980E+02 0.71768E-02 0.47423E-01 950.2 950.2 10800 -0.3337369485E+02 -0.3355307661E+02 0.85370E-02 0.53405E-01 949.1 949.1 10810 -0.3337383003E+02 -0.3355361217E+02 0.91853E-02 0.54906E-01 947.9 947.9 10820 -0.3337396912E+02 -0.3355320814E+02 0.90510E-02 0.50497E-01 946.8 946.8 10830 -0.3337411882E+02 -0.3355223803E+02 0.82779E-02 0.43372E-01 945.6 945.6 10840 -0.3337428080E+02 -0.3355214920E+02 0.76689E-02 0.37872E-01 944.5 944.5 10850 -0.3337444580E+02 -0.3355319124E+02 0.72673E-02 0.35923E-01 943.4 943.4 10860 -0.3337460926E+02 -0.3355545064E+02 0.73829E-02 0.37585E-01 942.2 942.2 10870 -0.3337476925E+02 -0.3355877376E+02 0.77155E-02 0.42548E-01 941.1 941.1 10880 -0.3337492401E+02 -0.3356224803E+02 0.73638E-02 0.49362E-01 939.9 939.9 10890 -0.3337508035E+02 -0.3356588090E+02 0.70803E-02 0.54425E-01 938.8 938.8 10900 -0.3337523788E+02 -0.3356818494E+02 0.64919E-02 0.53820E-01 937.7 937.7 10910 -0.3337540251E+02 -0.3356867406E+02 0.58651E-02 0.47650E-01 936.5 936.5 10920 -0.3337558064E+02 -0.3356816233E+02 0.60228E-02 0.39759E-01 935.4 935.4 10930 -0.3337576605E+02 -0.3356598653E+02 0.58315E-02 0.33580E-01 934.3 934.3 10940 -0.3337595081E+02 -0.3356254076E+02 0.51679E-02 0.30721E-01 933.1 933.1 10950 -0.3337612509E+02 -0.3355997188E+02 0.56247E-02 0.32123E-01 932.0 932.0 10960 -0.3337628092E+02 -0.3355849217E+02 0.71059E-02 0.38631E-01 930.9 930.9 10970 -0.3337641835E+02 -0.3355755884E+02 0.88108E-02 0.49932E-01 929.8 929.8 10980 -0.3337654902E+02 -0.3355709563E+02 0.99041E-02 0.61751E-01 928.6 928.6 10990 -0.3337667819E+02 -0.3355778625E+02 0.10099E-01 0.65451E-01 927.5 927.5 11000 -0.3337680695E+02 -0.3355860281E+02 0.82599E-02 0.57662E-01 926.4 926.4 11010 -0.3337696339E+02 -0.3356045309E+02 0.66483E-02 0.45429E-01 925.3 925.3 11020 -0.3337713768E+02 -0.3356308568E+02 0.59680E-02 0.35666E-01 924.2 924.2 11030 -0.3337732306E+02 -0.3356550319E+02 0.55167E-02 0.30473E-01 923.0 923.0 11040 -0.3337750997E+02 -0.3356724143E+02 0.49952E-02 0.29564E-01 921.9 921.9 11050 -0.3337769434E+02 -0.3356871087E+02 0.50767E-02 0.32385E-01 920.8 920.8 11060 -0.3337786751E+02 -0.3356941198E+02 0.55007E-02 0.38602E-01 919.7 919.7 11070 -0.3337803185E+02 -0.3356908650E+02 0.66623E-02 0.46708E-01 918.6 918.6 11080 -0.3337818832E+02 -0.3356584933E+02 0.70418E-02 0.53028E-01 917.5 917.5 11090 -0.3337833803E+02 -0.3356063068E+02 0.70812E-02 0.53732E-01 916.4 916.4 11100 -0.3337848478E+02 -0.3355464027E+02 0.72209E-02 0.48571E-01 915.3 915.3 11110 -0.3337863478E+02 -0.3354883646E+02 0.76896E-02 0.41063E-01 914.1 914.1 11120 -0.3337878490E+02 -0.3354346813E+02 0.78403E-02 0.35140E-01 913.0 913.0 11130 -0.3337893495E+02 -0.3354020735E+02 0.85544E-02 0.32950E-01 911.9 911.9 11140 -0.3337907359E+02 -0.3353727291E+02 0.78624E-02 0.34969E-01 910.8 910.8 11150 -0.3337920352E+02 -0.3353569154E+02 0.73250E-02 0.41157E-01 909.7 909.7 11160 -0.3337932150E+02 -0.3353506015E+02 0.70534E-02 0.50274E-01 908.6 908.6 11170 -0.3337943671E+02 -0.3353491053E+02 0.73513E-02 0.57507E-01 907.5 907.5 11180 -0.3337954747E+02 -0.3353380703E+02 0.74011E-02 0.56904E-01 906.4 906.4 11190 -0.3337966187E+02 -0.3353210155E+02 0.69897E-02 0.49089E-01 905.3 905.3 11200 -0.3337978981E+02 -0.3352981243E+02 0.55286E-02 0.40175E-01 904.3 904.3 11210 -0.3337992705E+02 -0.3352861965E+02 0.47131E-02 0.34311E-01 903.2 903.2 11220 -0.3338006282E+02 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642.9 642.9 14030 -0.3341996566E+02 -0.3357886606E+02 0.48126E-02 0.28894E-01 642.2 642.2 14040 -0.3342010574E+02 -0.3357626470E+02 0.43968E-02 0.35742E-01 641.4 641.4 14050 -0.3342024000E+02 -0.3357284568E+02 0.45095E-02 0.41352E-01 640.6 640.6 14060 -0.3342036717E+02 -0.3356902680E+02 0.48725E-02 0.43046E-01 639.8 639.8 14070 -0.3342048917E+02 -0.3356576818E+02 0.51006E-02 0.40432E-01 639.1 639.1 14080 -0.3342061283E+02 -0.3356402516E+02 0.47831E-02 0.36072E-01 638.3 638.3 14090 -0.3342074057E+02 -0.3356394617E+02 0.38991E-02 0.32385E-01 637.5 637.5 14100 -0.3342087307E+02 -0.3356554162E+02 0.33796E-02 0.29965E-01 636.7 636.7 14110 -0.3342100889E+02 -0.3356784705E+02 0.33402E-02 0.28389E-01 636.0 636.0 14120 -0.3342114801E+02 -0.3356971853E+02 0.35652E-02 0.27074E-01 635.2 635.2 14130 -0.3342128913E+02 -0.3357013074E+02 0.37260E-02 0.25601E-01 634.4 634.4 14140 -0.3342143199E+02 -0.3356935838E+02 0.42363E-02 0.24091E-01 633.7 633.7 14150 -0.3342157336E+02 -0.3356729948E+02 0.45704E-02 0.23135E-01 632.9 632.9 14160 -0.3342171175E+02 -0.3356471465E+02 0.49378E-02 0.23263E-01 632.1 632.1 14170 -0.3342184066E+02 -0.3356194739E+02 0.51598E-02 0.24959E-01 631.4 631.4 14180 -0.3342196290E+02 -0.3356085341E+02 0.67220E-02 0.28612E-01 630.6 630.6 14190 -0.3342207780E+02 -0.3355961241E+02 0.71646E-02 0.33940E-01 629.8 629.8 14200 -0.3342218972E+02 -0.3355934587E+02 0.72899E-02 0.39154E-01 629.1 629.1 14210 -0.3342229964E+02 -0.3355973482E+02 0.70741E-02 0.41378E-01 628.3 628.3 14220 -0.3342241104E+02 -0.3355982076E+02 0.62177E-02 0.38919E-01 627.6 627.6 14230 -0.3342252805E+02 -0.3356092501E+02 0.57881E-02 0.33690E-01 626.8 626.8 14240 -0.3342265255E+02 -0.3356168416E+02 0.44146E-02 0.28603E-01 626.0 626.0 14250 -0.3342278656E+02 -0.3356296936E+02 0.34389E-02 0.25176E-01 625.3 625.3 14260 -0.3342292469E+02 -0.3356507365E+02 0.30570E-02 0.23857E-01 624.5 624.5 14270 -0.3342306522E+02 -0.3356766794E+02 0.30440E-02 0.24349E-01 623.8 623.8 14280 -0.3342320590E+02 -0.3356984632E+02 0.29311E-02 0.26010E-01 623.0 623.0 14290 -0.3342334702E+02 -0.3357143802E+02 0.30352E-02 0.28078E-01 622.3 622.3 14300 -0.3342348679E+02 -0.3357206846E+02 0.32613E-02 0.29823E-01 621.5 621.5 14310 -0.3342362424E+02 -0.3357163459E+02 0.34528E-02 0.30814E-01 620.8 620.8 14320 -0.3342376011E+02 -0.3357042398E+02 0.36821E-02 0.30933E-01 620.0 620.0 14330 -0.3342389193E+02 -0.3356899447E+02 0.38583E-02 0.30699E-01 619.3 619.3 14340 -0.3342402222E+02 -0.3356856812E+02 0.45558E-02 0.30867E-01 618.5 618.5 14350 -0.3342415080E+02 -0.3356870030E+02 0.50630E-02 0.31556E-01 617.8 617.8 14360 -0.3342427848E+02 -0.3356904338E+02 0.51116E-02 0.32198E-01 617.0 617.0 14370 -0.3342440310E+02 -0.3356935484E+02 0.49046E-02 0.32012E-01 616.3 616.3 14380 -0.3342453114E+02 -0.3357032591E+02 0.57407E-02 0.30663E-01 615.5 615.5 14390 -0.3342466045E+02 -0.3357097953E+02 0.64606E-02 0.28661E-01 614.8 614.8 14400 -0.3342479469E+02 -0.3357181615E+02 0.71519E-02 0.26590E-01 614.0 614.0 14410 -0.3342493380E+02 -0.3357274839E+02 0.72873E-02 0.24909E-01 613.3 613.3 14420 -0.3342507562E+02 -0.3357359945E+02 0.61861E-02 0.24431E-01 612.6 612.6 14430 -0.3342522055E+02 -0.3357482972E+02 0.47289E-02 0.25581E-01 611.8 611.8 14440 -0.3342536713E+02 -0.3357714593E+02 0.41336E-02 0.28111E-01 611.1 611.1 14450 -0.3342551047E+02 -0.3357955638E+02 0.37527E-02 0.31146E-01 610.3 610.3 14460 -0.3342565530E+02 -0.3358213312E+02 0.39122E-02 0.33504E-01 609.6 609.6 14470 -0.3342579891E+02 -0.3358363383E+02 0.37770E-02 0.33861E-01 608.9 608.9 14480 -0.3342594546E+02 -0.3358384587E+02 0.34770E-02 0.31854E-01 608.1 608.1 14490 -0.3342609573E+02 -0.3358303965E+02 0.31816E-02 0.28431E-01 607.4 607.4 14500 -0.3342624931E+02 -0.3358163915E+02 0.31115E-02 0.24867E-01 606.7 606.7 14510 -0.3342640534E+02 -0.3358042673E+02 0.36945E-02 0.22221E-01 605.9 605.9 14520 -0.3342656054E+02 -0.3357886219E+02 0.38576E-02 0.21276E-01 605.2 605.2 14530 -0.3342671108E+02 -0.3357707308E+02 0.34525E-02 0.22322E-01 604.5 604.5 14540 -0.3342685479E+02 -0.3357598704E+02 0.35159E-02 0.25374E-01 603.7 603.7 14550 -0.3342699052E+02 -0.3357565212E+02 0.43847E-02 0.30085E-01 603.0 603.0 14560 -0.3342712123E+02 -0.3357490821E+02 0.54046E-02 0.34960E-01 602.3 602.3 14570 -0.3342724679E+02 -0.3357281067E+02 0.58235E-02 0.37490E-01 601.6 601.6 14580 -0.3342736836E+02 -0.3356968750E+02 0.55955E-02 0.36291E-01 600.8 600.8 14590 -0.3342748998E+02 -0.3356677042E+02 0.51263E-02 0.32608E-01 600.1 600.1 14600 -0.3342761421E+02 -0.3356537130E+02 0.50817E-02 0.28781E-01 599.4 599.4 14610 -0.3342774291E+02 -0.3356577995E+02 0.56446E-02 0.26136E-01 598.6 598.6 14620 -0.3342787281E+02 -0.3356648702E+02 0.55592E-02 0.24793E-01 597.9 597.9 14630 -0.3342800538E+02 -0.3356712502E+02 0.49756E-02 0.24448E-01 597.2 597.2 14640 -0.3342813950E+02 -0.3356735666E+02 0.44353E-02 0.24498E-01 596.5 596.5 14650 -0.3342827463E+02 -0.3356751904E+02 0.46313E-02 0.24643E-01 595.8 595.8 14660 -0.3342840625E+02 -0.3356695455E+02 0.46224E-02 0.25088E-01 595.0 595.0 14670 -0.3342853784E+02 -0.3356672391E+02 0.49230E-02 0.26272E-01 594.3 594.3 14680 -0.3342866383E+02 -0.3356584013E+02 0.42203E-02 0.28391E-01 593.6 593.6 14690 -0.3342878873E+02 -0.3356535083E+02 0.36827E-02 0.31121E-01 592.9 592.9 14700 -0.3342891040E+02 -0.3356533153E+02 0.34998E-02 0.33577E-01 592.2 592.2 14710 -0.3342903007E+02 -0.3356565849E+02 0.37368E-02 0.34575E-01 591.5 591.5 14720 -0.3342914981E+02 -0.3356590634E+02 0.42032E-02 0.33361E-01 590.7 590.7 14730 -0.3342927039E+02 -0.3356514701E+02 0.39528E-02 0.30416E-01 590.0 590.0 14740 -0.3342939507E+02 -0.3356407272E+02 0.35390E-02 0.27026E-01 589.3 589.3 14750 -0.3342952248E+02 -0.3356314802E+02 0.31893E-02 0.24406E-01 588.6 588.6 14760 -0.3342965011E+02 -0.3356269622E+02 0.30464E-02 0.23199E-01 587.9 587.9 14770 -0.3342977655E+02 -0.3356341608E+02 0.38350E-02 0.23580E-01 587.2 587.2 14780 -0.3342990167E+02 -0.3356426173E+02 0.47059E-02 0.25331E-01 586.5 586.5 14790 -0.3343002269E+02 -0.3356448199E+02 0.49461E-02 0.27822E-01 585.8 585.8 14800 -0.3343014145E+02 -0.3356477739E+02 0.53705E-02 0.30217E-01 585.0 585.0 14810 -0.3343025923E+02 -0.3356429948E+02 0.53571E-02 0.31447E-01 584.3 584.3 14820 -0.3343037332E+02 -0.3356313083E+02 0.48775E-02 0.31069E-01 583.6 583.6 14830 -0.3343049156E+02 -0.3356371337E+02 0.58016E-02 0.29900E-01 582.9 582.9 14840 -0.3343060886E+02 -0.3356442734E+02 0.58569E-02 0.28738E-01 582.2 582.2 14850 -0.3343073146E+02 -0.3356604355E+02 0.57884E-02 0.27839E-01 581.5 581.5 14860 -0.3343085620E+02 -0.3356804174E+02 0.53250E-02 0.27268E-01 580.8 580.8 14870 -0.3343098534E+02 -0.3357027827E+02 0.47879E-02 0.26928E-01 580.1 580.1 14880 -0.3343111715E+02 -0.3357217004E+02 0.41567E-02 0.26537E-01 579.4 579.4 14890 -0.3343125337E+02 -0.3357350477E+02 0.38817E-02 0.25707E-01 578.7 578.7 14900 -0.3343139117E+02 -0.3357397627E+02 0.38054E-02 0.24428E-01 578.0 578.0 14910 -0.3343153047E+02 -0.3357326687E+02 0.34778E-02 0.23126E-01 577.3 577.3 14920 -0.3343167079E+02 -0.3357230526E+02 0.33220E-02 0.22543E-01 576.6 576.6 14930 -0.3343180805E+02 -0.3357125752E+02 0.29704E-02 0.23331E-01 575.9 575.9 14940 -0.3343194143E+02 -0.3357077521E+02 0.28076E-02 0.25777E-01 575.2 575.2 14950 -0.3343206964E+02 -0.3357129735E+02 0.31614E-02 0.29706E-01 574.5 574.5 14960 -0.3343219295E+02 -0.3357260333E+02 0.38076E-02 0.34189E-01 573.8 573.8 14970 -0.3343231385E+02 -0.3357430138E+02 0.45347E-02 0.37288E-01 573.1 573.1 14980 -0.3343243279E+02 -0.3357559308E+02 0.46733E-02 0.37195E-01 572.4 572.4 14990 -0.3343255262E+02 -0.3357690475E+02 0.43607E-02 0.34233E-01 571.8 571.8 15000 -0.3343268026E+02 -0.3357925399E+02 0.46868E-02 0.30037E-01 571.1 571.1 15010 -0.3343281458E+02 -0.3358116048E+02 0.44683E-02 0.25983E-01 570.4 570.4 15020 -0.3343295609E+02 -0.3358295652E+02 0.44246E-02 0.22675E-01 569.7 569.7 15030 -0.3343310407E+02 -0.3358409902E+02 0.43905E-02 0.20222E-01 569.0 569.0 15040 -0.3343325532E+02 -0.3358452216E+02 0.41908E-02 0.18778E-01 568.3 568.3 15050 -0.3343340971E+02 -0.3358524244E+02 0.47512E-02 0.18442E-01 567.6 567.6 15060 -0.3343356364E+02 -0.3358553725E+02 0.52512E-02 0.19148E-01 566.9 566.9 15070 -0.3343371469E+02 -0.3358528775E+02 0.53932E-02 0.20883E-01 566.3 566.3 15080 -0.3343386329E+02 -0.3358502566E+02 0.54771E-02 0.23771E-01 565.6 565.6 15090 -0.3343400567E+02 -0.3358388881E+02 0.47435E-02 0.27538E-01 564.9 564.9 15100 -0.3343414639E+02 -0.3358245978E+02 0.44228E-02 0.31020E-01 564.2 564.2 15110 -0.3343428235E+02 -0.3358006857E+02 0.42911E-02 0.32569E-01 563.5 563.5 15120 -0.3343441494E+02 -0.3357655047E+02 0.41418E-02 0.31347E-01 562.8 562.8 15130 -0.3343454595E+02 -0.3357260771E+02 0.40150E-02 0.28253E-01 562.2 562.2 15140 -0.3343467648E+02 -0.3356884162E+02 0.38219E-02 0.24920E-01 561.5 561.5 15150 -0.3343480515E+02 -0.3356547248E+02 0.33785E-02 0.22653E-01 560.8 560.8 15160 -0.3343493133E+02 -0.3356336439E+02 0.31970E-02 0.22335E-01 560.1 560.1 15170 -0.3343505215E+02 -0.3356275715E+02 0.32553E-02 0.24451E-01 559.4 559.4 15180 -0.3343516809E+02 -0.3356359505E+02 0.38456E-02 0.28540E-01 558.8 558.8 15190 -0.3343528020E+02 -0.3356486186E+02 0.45595E-02 0.33057E-01 558.1 558.1 15200 -0.3343538922E+02 -0.3356565406E+02 0.47037E-02 0.35953E-01 557.4 557.4 15210 -0.3343549703E+02 -0.3356597497E+02 0.45048E-02 0.35533E-01 556.7 556.7 15220 -0.3343560733E+02 -0.3356570608E+02 0.42086E-02 0.31774E-01 556.1 556.1 15230 -0.3343572230E+02 -0.3356460459E+02 0.34491E-02 0.26697E-01 555.4 555.4 15240 -0.3343584368E+02 -0.3356417453E+02 0.32468E-02 0.22526E-01 554.7 554.7 15250 -0.3343596926E+02 -0.3356487541E+02 0.37500E-02 0.20243E-01 554.1 554.1 15260 -0.3343609549E+02 -0.3356591190E+02 0.39957E-02 0.19979E-01 553.4 553.4 15270 -0.3343622111E+02 -0.3356735277E+02 0.39808E-02 0.21602E-01 552.7 552.7 15280 -0.3343634607E+02 -0.3356954221E+02 0.41256E-02 0.24802E-01 552.1 552.1 15290 -0.3343646774E+02 -0.3357164727E+02 0.42312E-02 0.28419E-01 551.4 551.4 15300 -0.3343658978E+02 -0.3357353692E+02 0.50887E-02 0.30600E-01 550.7 550.7 15310 -0.3343671091E+02 -0.3357395641E+02 0.53362E-02 0.30505E-01 550.1 550.1 15320 -0.3343683287E+02 -0.3357337162E+02 0.47753E-02 0.28691E-01 549.4 549.4 15330 -0.3343695921E+02 -0.3357358285E+02 0.45094E-02 0.26627E-01 548.7 548.7 15340 -0.3343708832E+02 -0.3357508090E+02 0.44965E-02 0.25472E-01 548.1 548.1 15350 -0.3343722015E+02 -0.3357785864E+02 0.47333E-02 0.25398E-01 547.4 547.4 15360 -0.3343735456E+02 -0.3358110526E+02 0.47687E-02 0.25907E-01 546.7 546.7 15370 -0.3343749183E+02 -0.3358360115E+02 0.41464E-02 0.26182E-01 546.1 546.1 15380 -0.3343763245E+02 -0.3358516699E+02 0.35240E-02 0.25592E-01 545.4 545.4 15390 -0.3343777749E+02 -0.3358637668E+02 0.36702E-02 0.24199E-01 544.8 544.8 15400 -0.3343792430E+02 -0.3358671915E+02 0.38146E-02 0.22506E-01 544.1 544.1 15410 -0.3343807393E+02 -0.3358623162E+02 0.37229E-02 0.21070E-01 543.4 543.4 15420 -0.3343822349E+02 -0.3358497863E+02 0.32456E-02 0.20315E-01 542.8 542.8 15430 -0.3343837190E+02 -0.3358354816E+02 0.29117E-02 0.20457E-01 542.1 542.1 15440 -0.3343851713E+02 -0.3358250206E+02 0.32436E-02 0.21599E-01 541.5 541.5 15450 -0.3343865654E+02 -0.3358116737E+02 0.34117E-02 0.23862E-01 540.8 540.8 15460 -0.3343878909E+02 -0.3357999310E+02 0.36664E-02 0.27179E-01 540.2 540.2 15470 -0.3343891791E+02 -0.3357923376E+02 0.43236E-02 0.30830E-01 539.5 539.5 15480 -0.3343904134E+02 -0.3357784080E+02 0.43562E-02 0.33390E-01 538.9 538.9 15490 -0.3343916159E+02 -0.3357620270E+02 0.43236E-02 0.33415E-01 538.2 538.2 15500 -0.3343928080E+02 -0.3357471764E+02 0.47669E-02 0.30684E-01 537.6 537.6 15510 -0.3343940288E+02 -0.3357332170E+02 0.52820E-02 0.26580E-01 536.9 536.9 15520 -0.3343952854E+02 -0.3357173817E+02 0.50627E-02 0.22759E-01 536.3 536.3 15530 -0.3343965682E+02 -0.3357008083E+02 0.42829E-02 0.20003E-01 535.6 535.6 15540 -0.3343978761E+02 -0.3356906033E+02 0.39205E-02 0.18557E-01 535.0 535.0 15550 -0.3343991692E+02 -0.3356873652E+02 0.38529E-02 0.18750E-01 534.3 534.3 15560 -0.3344004346E+02 -0.3356884475E+02 0.37617E-02 0.20693E-01 533.7 533.7 15570 -0.3344016548E+02 -0.3356931391E+02 0.37864E-02 0.24177E-01 533.0 533.0 15580 -0.3344028337E+02 -0.3357020073E+02 0.41201E-02 0.28635E-01 532.4 532.4 15590 -0.3344039800E+02 -0.3357094222E+02 0.43315E-02 0.32722E-01 531.7 531.7 15600 -0.3344050984E+02 -0.3357124076E+02 0.42403E-02 0.34623E-01 531.1 531.1 15610 -0.3344062168E+02 -0.3357155691E+02 0.43932E-02 0.33297E-01 530.5 530.5 15620 -0.3344073553E+02 -0.3357172567E+02 0.43849E-02 0.29594E-01 529.8 529.8 15630 -0.3344085488E+02 -0.3357165895E+02 0.39673E-02 0.25298E-01 529.2 529.2 15640 -0.3344098057E+02 -0.3357188906E+02 0.36654E-02 0.21763E-01 528.5 528.5 15650 -0.3344110976E+02 -0.3357225216E+02 0.32087E-02 0.19692E-01 527.9 527.9 15660 -0.3344124175E+02 -0.3357303788E+02 0.29001E-02 0.19193E-01 527.3 527.3 15670 -0.3344137405E+02 -0.3357416411E+02 0.29113E-02 0.19962E-01 526.6 526.6 15680 -0.3344150547E+02 -0.3357532310E+02 0.32080E-02 0.21625E-01 526.0 526.0 15690 -0.3344163410E+02 -0.3357608700E+02 0.34791E-02 0.23855E-01 525.3 525.3 15700 -0.3344176022E+02 -0.3357674745E+02 0.40154E-02 0.26251E-01 524.7 524.7 15710 -0.3344188487E+02 -0.3357709426E+02 0.45893E-02 0.28173E-01 524.1 524.1 15720 -0.3344200709E+02 -0.3357644182E+02 0.43859E-02 0.28958E-01 523.4 523.4 15730 -0.3344212829E+02 -0.3357541689E+02 0.39586E-02 0.28362E-01 522.8 522.8 15740 -0.3344225080E+02 -0.3357480339E+02 0.41233E-02 0.26662E-01 522.2 522.2 15750 -0.3344237444E+02 -0.3357408817E+02 0.42128E-02 0.24542E-01 521.5 521.5 15760 -0.3344249854E+02 -0.3357339470E+02 0.39931E-02 0.22843E-01 520.9 520.9 15770 -0.3344262525E+02 -0.3357394837E+02 0.44005E-02 0.22185E-01 520.3 520.3 15780 -0.3344275190E+02 -0.3357493070E+02 0.44000E-02 0.22771E-01 519.7 519.7 15790 -0.3344287784E+02 -0.3357575739E+02 0.38102E-02 0.24073E-01 519.0 519.0 15800 -0.3344300456E+02 -0.3357718145E+02 0.40309E-02 0.25301E-01 518.4 518.4 15810 -0.3344313157E+02 -0.3357858289E+02 0.46785E-02 0.25869E-01 517.8 517.8 15820 -0.3344325830E+02 -0.3357897451E+02 0.46716E-02 0.25577E-01 517.1 517.1 15830 -0.3344338676E+02 -0.3357882792E+02 0.43058E-02 0.24687E-01 516.5 516.5 15840 -0.3344351726E+02 -0.3357850182E+02 0.39312E-02 0.23565E-01 515.9 515.9 15850 -0.3344364869E+02 -0.3357838294E+02 0.37708E-02 0.22676E-01 515.3 515.3 15860 -0.3344378038E+02 -0.3357824396E+02 0.33829E-02 0.22435E-01 514.7 514.7 15870 -0.3344391175E+02 -0.3357836422E+02 0.29622E-02 0.23063E-01 514.0 514.0 15880 -0.3344404247E+02 -0.3357929646E+02 0.29877E-02 0.24536E-01 513.4 513.4 15890 -0.3344417152E+02 -0.3358053516E+02 0.29902E-02 0.26498E-01 512.8 512.8 15900 -0.3344429905E+02 -0.3358204913E+02 0.30725E-02 0.28306E-01 512.2 512.2 15910 -0.3344442693E+02 -0.3358385344E+02 0.35091E-02 0.29154E-01 511.5 511.5 15920 -0.3344455456E+02 -0.3358508786E+02 0.36909E-02 0.28494E-01 510.9 510.9 15930 -0.3344468463E+02 -0.3358595833E+02 0.38171E-02 0.26590E-01 510.3 510.3 15940 -0.3344481857E+02 -0.3358618746E+02 0.37676E-02 0.23942E-01 509.7 509.7 15950 -0.3344495474E+02 -0.3358559807E+02 0.35672E-02 0.21052E-01 509.1 509.1 15960 -0.3344509482E+02 -0.3358497780E+02 0.39700E-02 0.18527E-01 508.5 508.5 15970 -0.3344523640E+02 -0.3358399456E+02 0.43166E-02 0.16865E-01 507.8 507.8 15980 -0.3344537752E+02 -0.3358266658E+02 0.43868E-02 0.16222E-01 507.2 507.2 15990 -0.3344551690E+02 -0.3358150215E+02 0.45823E-02 0.16680E-01 506.6 506.6 16000 -0.3344565203E+02 -0.3358011732E+02 0.44579E-02 0.18350E-01 506.0 506.0 16010 -0.3344578050E+02 -0.3357890874E+02 0.43883E-02 0.21387E-01 505.4 505.4 16020 -0.3344590421E+02 -0.3357858099E+02 0.50354E-02 0.25734E-01 504.8 504.8 16030 -0.3344602217E+02 -0.3357776931E+02 0.52092E-02 0.30283E-01 504.2 504.2 16040 -0.3344613824E+02 -0.3357673868E+02 0.53964E-02 0.33081E-01 503.6 503.6 16050 -0.3344624871E+02 -0.3357459742E+02 0.45715E-02 0.32804E-01 503.0 503.0 16060 -0.3344636230E+02 -0.3357255593E+02 0.38196E-02 0.29891E-01 502.4 502.4 16070 -0.3344647676E+02 -0.3357082984E+02 0.30951E-02 0.25943E-01 501.7 501.7 16080 -0.3344659455E+02 -0.3356983548E+02 0.25476E-02 0.22616E-01 501.1 501.1 16090 -0.3344671572E+02 -0.3357042566E+02 0.25175E-02 0.21039E-01 500.5 500.5 16100 -0.3344683747E+02 -0.3357228280E+02 0.25791E-02 0.21381E-01 499.9 499.9 16110 -0.3344695984E+02 -0.3357476085E+02 0.25917E-02 0.22990E-01 499.3 499.3 16120 -0.3344708252E+02 -0.3357722375E+02 0.26225E-02 0.24854E-01 498.7 498.7 16130 -0.3344720634E+02 -0.3357920604E+02 0.28121E-02 0.25952E-01 498.1 498.1 16140 -0.3344733021E+02 -0.3357982952E+02 0.27512E-02 0.25559E-01 497.5 497.5 16150 -0.3344745547E+02 -0.3357930731E+02 0.27838E-02 0.23721E-01 496.9 496.9 16160 -0.3344758261E+02 -0.3357792531E+02 0.28702E-02 0.21277E-01 496.3 496.3 16170 -0.3344770994E+02 -0.3357602202E+02 0.28663E-02 0.19151E-01 495.7 495.7 16180 -0.3344783575E+02 -0.3357422261E+02 0.30736E-02 0.17929E-01 495.1 495.1 16190 -0.3344795895E+02 -0.3357295244E+02 0.36993E-02 0.18014E-01 494.5 494.5 16200 -0.3344807840E+02 -0.3357186186E+02 0.41537E-02 0.19663E-01 493.9 493.9 16210 -0.3344819036E+02 -0.3357073916E+02 0.41400E-02 0.22676E-01 493.3 493.3 16220 -0.3344829756E+02 -0.3357081579E+02 0.53629E-02 0.26239E-01 492.7 492.7 16230 -0.3344840291E+02 -0.3357053003E+02 0.63110E-02 0.29250E-01 492.1 492.1 16240 -0.3344850527E+02 -0.3356946696E+02 0.59587E-02 0.30521E-01 491.5 491.5 16250 -0.3344860926E+02 -0.3356883246E+02 0.55782E-02 0.29453E-01 490.9 490.9 16260 -0.3344871447E+02 -0.3356827046E+02 0.49627E-02 0.26569E-01 490.3 490.3 16270 -0.3344882573E+02 -0.3356815305E+02 0.46131E-02 0.23046E-01 489.8 489.8 16280 -0.3344893949E+02 -0.3356810749E+02 0.40010E-02 0.20089E-01 489.2 489.2 16290 -0.3344905774E+02 -0.3356838104E+02 0.34083E-02 0.18364E-01 488.6 488.6 16300 -0.3344917790E+02 -0.3356937229E+02 0.32038E-02 0.18020E-01 488.0 488.0 16310 -0.3344929720E+02 -0.3357033640E+02 0.27447E-02 0.18980E-01 487.4 487.4 16320 -0.3344941637E+02 -0.3357148814E+02 0.24375E-02 0.21052E-01 486.8 486.8 16330 -0.3344953451E+02 -0.3357300483E+02 0.25877E-02 0.23807E-01 486.2 486.2 16340 -0.3344964993E+02 -0.3357427018E+02 0.27775E-02 0.26456E-01 485.6 485.6 16350 -0.3344976394E+02 -0.3357539046E+02 0.30354E-02 0.28320E-01 485.0 485.0 16360 -0.3344987765E+02 -0.3357664045E+02 0.33947E-02 0.28948E-01 484.5 484.5 16370 -0.3344999142E+02 -0.3357781012E+02 0.33997E-02 0.28314E-01 483.9 483.9 16380 -0.3345010793E+02 -0.3357911608E+02 0.31914E-02 0.26771E-01 483.3 483.3 16390 -0.3345022739E+02 -0.3358047882E+02 0.27911E-02 0.24825E-01 482.7 482.7 16400 -0.3345035137E+02 -0.3358231253E+02 0.27497E-02 0.22965E-01 482.1 482.1 16410 -0.3345047867E+02 -0.3358410040E+02 0.27712E-02 0.21405E-01 481.5 481.5 16420 -0.3345060937E+02 -0.3358571253E+02 0.29288E-02 0.20197E-01 480.9 480.9 16430 -0.3345074264E+02 -0.3358700107E+02 0.32145E-02 0.19350E-01 480.4 480.4 16440 -0.3345087808E+02 -0.3358760419E+02 0.35022E-02 0.18684E-01 479.8 479.8 16450 -0.3345101380E+02 -0.3358735419E+02 0.36848E-02 0.18120E-01 479.2 479.2 16460 -0.3345115054E+02 -0.3358646775E+02 0.39005E-02 0.17740E-01 478.6 478.6 16470 -0.3345128423E+02 -0.3358474651E+02 0.37813E-02 0.17640E-01 478.0 478.0 16480 -0.3345141532E+02 -0.3358339737E+02 0.44099E-02 0.17997E-01 477.5 477.5 16490 -0.3345154434E+02 -0.3358234240E+02 0.54757E-02 0.19023E-01 476.9 476.9 16500 -0.3345166743E+02 -0.3358049205E+02 0.50649E-02 0.21113E-01 476.3 476.3 16510 -0.3345178704E+02 -0.3357971659E+02 0.47843E-02 0.24399E-01 475.7 475.7 16520 -0.3345190440E+02 -0.3358050082E+02 0.52540E-02 0.28240E-01 475.2 475.2 16530 -0.3345201909E+02 -0.3358118515E+02 0.50992E-02 0.31050E-01 474.6 474.6 16540 -0.3345213239E+02 -0.3358172836E+02 0.46300E-02 0.31343E-01 474.0 474.0 16550 -0.3345224876E+02 -0.3358209805E+02 0.42432E-02 0.28751E-01 473.4 473.4 16560 -0.3345236676E+02 -0.3358174551E+02 0.34543E-02 0.24540E-01 472.9 472.9 16570 -0.3345249261E+02 -0.3358142912E+02 0.28597E-02 0.20503E-01 472.3 472.3 16580 -0.3345262230E+02 -0.3358116511E+02 0.23479E-02 0.17566E-01 471.7 471.7 16590 -0.3345275523E+02 -0.3358114618E+02 0.21289E-02 0.15888E-01 471.2 471.2 16600 -0.3345288897E+02 -0.3358132509E+02 0.19487E-02 0.15621E-01 470.6 470.6 16610 -0.3345302195E+02 -0.3358188302E+02 0.18371E-02 0.16884E-01 470.0 470.0 16620 -0.3345315272E+02 -0.3358291790E+02 0.19537E-02 0.19601E-01 469.5 469.5 16630 -0.3345327986E+02 -0.3358394478E+02 0.21190E-02 0.23300E-01 468.9 468.9 16640 -0.3345340291E+02 -0.3358466024E+02 0.23344E-02 0.27048E-01 468.3 468.3 16650 -0.3345352325E+02 -0.3358507249E+02 0.28518E-02 0.29530E-01 467.8 467.8 16660 -0.3345364076E+02 -0.3358472669E+02 0.32930E-02 0.29663E-01 467.2 467.2 16670 -0.3345375691E+02 -0.3358351141E+02 0.34032E-02 0.27422E-01 466.6 466.6 16680 -0.3345387464E+02 -0.3358203232E+02 0.34404E-02 0.23961E-01 466.1 466.1 16690 -0.3345399417E+02 -0.3358040571E+02 0.33209E-02 0.20535E-01 465.5 465.5 16700 -0.3345411460E+02 -0.3357924212E+02 0.36888E-02 0.17809E-01 464.9 464.9 16710 -0.3345423775E+02 -0.3357813022E+02 0.41966E-02 0.16080E-01 464.4 464.4 16720 -0.3345435729E+02 -0.3357732813E+02 0.45450E-02 0.15698E-01 463.8 463.8 16730 -0.3345447941E+02 -0.3357770834E+02 0.54321E-02 0.16775E-01 463.2 463.2 16740 -0.3345459670E+02 -0.3357801279E+02 0.55050E-02 0.18995E-01 462.7 462.7 16750 -0.3345471471E+02 -0.3357919419E+02 0.57769E-02 0.21985E-01 462.1 462.1 16760 -0.3345483162E+02 -0.3358015754E+02 0.54968E-02 0.24871E-01 461.6 461.6 16770 -0.3345494735E+02 -0.3358061733E+02 0.49238E-02 0.26550E-01 461.0 461.0 16780 -0.3345506398E+02 -0.3358073309E+02 0.43903E-02 0.26508E-01 460.5 460.5 16790 -0.3345518037E+02 -0.3358012589E+02 0.35662E-02 0.24950E-01 459.9 459.9 16800 -0.3345529983E+02 -0.3357960337E+02 0.31091E-02 0.22667E-01 459.3 459.3 16810 -0.3345542058E+02 -0.3357917564E+02 0.27443E-02 0.20512E-01 458.8 458.8 16820 -0.3345554314E+02 -0.3357892176E+02 0.23827E-02 0.19077E-01 458.2 458.2 16830 -0.3345566699E+02 -0.3357882370E+02 0.20265E-02 0.18572E-01 457.7 457.7 16840 -0.3345579146E+02 -0.3357899426E+02 0.19838E-02 0.18798E-01 457.1 457.1 16850 -0.3345591487E+02 -0.3357898827E+02 0.20408E-02 0.19454E-01 456.6 456.6 16860 -0.3345603691E+02 -0.3357849243E+02 0.19994E-02 0.20340E-01 456.0 456.0 16870 -0.3345615666E+02 -0.3357741960E+02 0.19170E-02 0.21187E-01 455.5 455.5 16880 -0.3345627387E+02 -0.3357602094E+02 0.20881E-02 0.21791E-01 454.9 454.9 16890 -0.3345638794E+02 -0.3357422107E+02 0.22323E-02 0.22225E-01 454.4 454.4 16900 -0.3345649746E+02 -0.3357229913E+02 0.22543E-02 0.22728E-01 453.8 453.8 16910 -0.3345660397E+02 -0.3357089658E+02 0.26016E-02 0.23429E-01 453.3 453.3 16920 -0.3345670570E+02 -0.3356976747E+02 0.28632E-02 0.24347E-01 452.7 452.7 16930 -0.3345680436E+02 -0.3356938733E+02 0.34797E-02 0.25291E-01 452.2 452.2 16940 -0.3345690044E+02 -0.3356902918E+02 0.38764E-02 0.25810E-01 451.6 451.6 16950 -0.3345699459E+02 -0.3356920153E+02 0.46128E-02 0.25523E-01 451.1 451.1 16960 -0.3345708843E+02 -0.3356894147E+02 0.49692E-02 0.24202E-01 450.5 450.5 16970 -0.3345718599E+02 -0.3356927987E+02 0.58974E-02 0.22077E-01 450.0 450.0 16980 -0.3345728581E+02 -0.3356890116E+02 0.55755E-02 0.19891E-01 449.5 449.5 16990 -0.3345739241E+02 -0.3356926516E+02 0.51641E-02 0.18271E-01 448.9 448.9 17000 -0.3345750050E+02 -0.3357043274E+02 0.48002E-02 0.17536E-01 448.4 448.4 17010 -0.3345761396E+02 -0.3357272161E+02 0.48468E-02 0.17717E-01 447.8 447.8 17020 -0.3345772541E+02 -0.3357460088E+02 0.38331E-02 0.18912E-01 447.3 447.3 17030 -0.3345784178E+02 -0.3357772741E+02 0.34713E-02 0.21225E-01 446.7 446.7 17040 -0.3345795700E+02 -0.3358139831E+02 0.32762E-02 0.23974E-01 446.2 446.2 17050 -0.3345807324E+02 -0.3358488413E+02 0.30625E-02 0.26022E-01 445.7 445.7 17060 -0.3345819110E+02 -0.3358810690E+02 0.29512E-02 0.26600E-01 445.1 445.1 17070 -0.3345831222E+02 -0.3359097021E+02 0.28233E-02 0.25625E-01 444.6 444.6 17080 -0.3345843706E+02 -0.3359288999E+02 0.23241E-02 0.23425E-01 444.0 444.0 17090 -0.3345856863E+02 -0.3359415692E+02 0.19559E-02 0.20625E-01 443.5 443.5 17100 -0.3345870517E+02 -0.3359482836E+02 0.16694E-02 0.17939E-01 443.0 443.0 17110 -0.3345884630E+02 -0.3359514108E+02 0.15316E-02 0.15845E-01 442.4 442.4 17120 -0.3345899039E+02 -0.3359529470E+02 0.15804E-02 0.14554E-01 441.9 441.9 17130 -0.3345913501E+02 -0.3359522674E+02 0.16971E-02 0.14097E-01 441.4 441.4 17140 -0.3345927904E+02 -0.3359498643E+02 0.19671E-02 0.14449E-01 440.8 440.8 17150 -0.3345941968E+02 -0.3359430181E+02 0.21722E-02 0.15584E-01 440.3 440.3 17160 -0.3345955509E+02 -0.3359321601E+02 0.25031E-02 0.17388E-01 439.8 439.8 17170 -0.3345968555E+02 -0.3359159082E+02 0.31199E-02 0.19580E-01 439.2 439.2 17180 -0.3345980820E+02 -0.3358878192E+02 0.35137E-02 0.21706E-01 438.7 438.7 17190 -0.3345992433E+02 -0.3358544699E+02 0.42680E-02 0.23305E-01 438.2 438.2 17200 -0.3346003402E+02 -0.3358171261E+02 0.52893E-02 0.24004E-01 437.6 437.6 17210 -0.3346014087E+02 -0.3357794259E+02 0.59375E-02 0.24062E-01 437.1 437.1 17220 -0.3346024267E+02 -0.3357459685E+02 0.55904E-02 0.23928E-01 436.6 436.6 17230 -0.3346034636E+02 -0.3357363312E+02 0.59560E-02 0.23879E-01 436.1 436.1 17240 -0.3346044815E+02 -0.3357382611E+02 0.55178E-02 0.24165E-01 435.5 435.5 17250 -0.3346055206E+02 -0.3357465297E+02 0.43706E-02 0.24526E-01 435.0 435.0 17260 -0.3346065946E+02 -0.3357627340E+02 0.38659E-02 0.24129E-01 434.5 434.5 17270 -0.3346076680E+02 -0.3357748699E+02 0.33104E-02 0.22703E-01 434.0 434.0 17280 -0.3346087846E+02 -0.3357813072E+02 0.28387E-02 0.20565E-01 433.4 433.4 17290 -0.3346099346E+02 -0.3357845908E+02 0.26592E-02 0.18211E-01 432.9 432.9 17300 -0.3346111089E+02 -0.3357813059E+02 0.22812E-02 0.16178E-01 432.4 432.4 17310 -0.3346123109E+02 -0.3357752938E+02 0.19513E-02 0.14827E-01 431.9 431.9 17320 -0.3346135182E+02 -0.3357684386E+02 0.17331E-02 0.14308E-01 431.3 431.3 17330 -0.3346147128E+02 -0.3357617037E+02 0.16102E-02 0.14733E-01 430.8 430.8 17340 -0.3346158760E+02 -0.3357567105E+02 0.16292E-02 0.16265E-01 430.3 430.3 17350 -0.3346169948E+02 -0.3357546981E+02 0.19085E-02 0.18964E-01 429.8 429.8 17360 -0.3346180647E+02 -0.3357531913E+02 0.22580E-02 0.22654E-01 429.3 429.3 17370 -0.3346190875E+02 -0.3357487777E+02 0.24997E-02 0.26523E-01 428.7 428.7 17380 -0.3346200707E+02 -0.3357408322E+02 0.27216E-02 0.29162E-01 428.2 428.2 17390 -0.3346210207E+02 -0.3357290352E+02 0.30108E-02 0.29252E-01 427.7 427.7 17400 -0.3346219515E+02 -0.3357102739E+02 0.30977E-02 0.26603E-01 427.2 427.2 17410 -0.3346228915E+02 -0.3356894710E+02 0.31491E-02 0.22554E-01 426.7 426.7 17420 -0.3346238549E+02 -0.3356712947E+02 0.32147E-02 0.18779E-01 426.2 426.2 17430 -0.3346248392E+02 -0.3356589083E+02 0.33571E-02 0.16191E-01 425.6 425.6 17440 -0.3346258199E+02 -0.3356537625E+02 0.36152E-02 0.15034E-01 425.1 425.1 17450 -0.3346268142E+02 -0.3356581013E+02 0.42116E-02 0.15275E-01 424.6 424.6 17460 -0.3346277775E+02 -0.3356646828E+02 0.42335E-02 0.16849E-01 424.1 424.1 17470 -0.3346287547E+02 -0.3356882892E+02 0.51461E-02 0.19540E-01 423.6 423.6 17480 -0.3346297132E+02 -0.3357106768E+02 0.52920E-02 0.22586E-01 423.1 423.1 17490 -0.3346306892E+02 -0.3357343366E+02 0.51357E-02 0.24972E-01 422.6 422.6 17500 -0.3346316747E+02 -0.3357588096E+02 0.48847E-02 0.25809E-01 422.1 422.1 17510 -0.3346326745E+02 -0.3357712004E+02 0.38128E-02 0.24679E-01 421.5 421.5 17520 -0.3346337451E+02 -0.3357849478E+02 0.35362E-02 0.22098E-01 421.0 421.0 17530 -0.3346348275E+02 -0.3357917779E+02 0.29781E-02 0.19107E-01 420.5 420.5 17540 -0.3346359760E+02 -0.3357969495E+02 0.24147E-02 0.16750E-01 420.0 420.0 17550 -0.3346371610E+02 -0.3358060606E+02 0.21370E-02 0.15477E-01 419.5 419.5 17560 -0.3346383637E+02 -0.3358174624E+02 0.19053E-02 0.15298E-01 419.0 419.0 17570 -0.3346395788E+02 -0.3358312767E+02 0.17542E-02 0.16132E-01 418.5 418.5 17580 -0.3346407999E+02 -0.3358500818E+02 0.19368E-02 0.17836E-01 418.0 418.0 17590 -0.3346420103E+02 -0.3358685177E+02 0.20344E-02 0.20093E-01 417.5 417.5 17600 -0.3346432132E+02 -0.3358853467E+02 0.21161E-02 0.22354E-01 417.0 417.0 17610 -0.3346444100E+02 -0.3358999970E+02 0.23389E-02 0.23896E-01 416.5 416.5 17620 -0.3346456008E+02 -0.3359088333E+02 0.24823E-02 0.24159E-01 416.0 416.0 17630 -0.3346467958E+02 -0.3359128524E+02 0.25156E-02 0.23199E-01 415.5 415.5 17640 -0.3346480035E+02 -0.3359148811E+02 0.25233E-02 0.21535E-01 415.0 415.0 17650 -0.3346492322E+02 -0.3359155627E+02 0.25103E-02 0.19682E-01 414.5 414.5 17660 -0.3346504700E+02 -0.3359149117E+02 0.25084E-02 0.17982E-01 414.0 414.0 17670 -0.3346517248E+02 -0.3359159571E+02 0.28519E-02 0.16702E-01 413.5 413.5 17680 -0.3346529853E+02 -0.3359156072E+02 0.31973E-02 0.15998E-01 413.0 413.0 17690 -0.3346542416E+02 -0.3359144520E+02 0.35921E-02 0.15829E-01 412.5 412.5 17700 -0.3346554887E+02 -0.3359122494E+02 0.41016E-02 0.16036E-01 412.0 412.0 17710 -0.3346567374E+02 -0.3359086577E+02 0.46116E-02 0.16532E-01 411.5 411.5 17720 -0.3346579618E+02 -0.3359001982E+02 0.45925E-02 0.17215E-01 411.0 411.0 17730 -0.3346591901E+02 -0.3358969260E+02 0.49249E-02 0.18057E-01 410.5 410.5 17740 -0.3346604046E+02 -0.3358931365E+02 0.49280E-02 0.18967E-01 410.0 410.0 17750 -0.3346616081E+02 -0.3358853278E+02 0.44028E-02 0.19684E-01 409.5 409.5 17760 -0.3346628179E+02 -0.3358794435E+02 0.41079E-02 0.20104E-01 409.0 409.0 17770 -0.3346640084E+02 -0.3358728750E+02 0.38415E-02 0.20135E-01 408.5 408.5 17780 -0.3346651926E+02 -0.3358637231E+02 0.34849E-02 0.19772E-01 408.0 408.0 17790 -0.3346663680E+02 -0.3358514702E+02 0.29803E-02 0.19225E-01 407.5 407.5 17800 -0.3346675445E+02 -0.3358393803E+02 0.27327E-02 0.18572E-01 407.0 407.0 17810 -0.3346687018E+02 -0.3358244990E+02 0.24608E-02 0.17888E-01 406.5 406.5 17820 -0.3346698510E+02 -0.3358073746E+02 0.22093E-02 0.17317E-01 406.0 406.0 17830 -0.3346709837E+02 -0.3357887637E+02 0.20067E-02 0.17007E-01 405.5 405.5 17840 -0.3346720913E+02 -0.3357693173E+02 0.18330E-02 0.17093E-01 405.1 405.1 17850 -0.3346731657E+02 -0.3357491812E+02 0.16558E-02 0.17672E-01 404.6 404.6 17860 -0.3346742044E+02 -0.3357330268E+02 0.17459E-02 0.18919E-01 404.1 404.1 17870 -0.3346751900E+02 -0.3357205823E+02 0.18268E-02 0.20991E-01 403.6 403.6 17880 -0.3346761384E+02 -0.3357173934E+02 0.21553E-02 0.23899E-01 403.1 403.1 17890 -0.3346770504E+02 -0.3357220327E+02 0.24388E-02 0.27091E-01 402.6 402.6 17900 -0.3346779426E+02 -0.3357332081E+02 0.26874E-02 0.29271E-01 402.1 402.1 17910 -0.3346788178E+02 -0.3357437822E+02 0.26996E-02 0.28981E-01 401.6 401.6 17920 -0.3346796926E+02 -0.3357502961E+02 0.27083E-02 0.25919E-01 401.1 401.1 17930 -0.3346806174E+02 -0.3357523184E+02 0.28519E-02 0.21437E-01 400.7 400.7 17940 -0.3346815973E+02 -0.3357470577E+02 0.27027E-02 0.17092E-01 400.2 400.2 17950 -0.3346826119E+02 -0.3357400373E+02 0.25595E-02 0.13759E-01 399.7 399.7 17960 -0.3346836660E+02 -0.3357363738E+02 0.27516E-02 0.11737E-01 399.2 399.2 17970 -0.3346847229E+02 -0.3357356146E+02 0.30674E-02 0.10995E-01 398.7 398.7 17980 -0.3346857889E+02 -0.3357387610E+02 0.36039E-02 0.11409E-01 398.2 398.2 17990 -0.3346868274E+02 -0.3357435864E+02 0.40083E-02 0.12942E-01 397.8 397.8 18000 -0.3346878531E+02 -0.3357550789E+02 0.46121E-02 0.15679E-01 397.3 397.3 18010 -0.3346888458E+02 -0.3357685169E+02 0.47865E-02 0.19485E-01 396.8 396.8 18020 -0.3346898417E+02 -0.3357885527E+02 0.52546E-02 0.23459E-01 396.3 396.3 18030 -0.3346908139E+02 -0.3358017894E+02 0.49426E-02 0.26163E-01 395.8 395.8 18040 -0.3346918040E+02 -0.3358108961E+02 0.43760E-02 0.26568E-01 395.4 395.4 18050 -0.3346928084E+02 -0.3358222843E+02 0.42364E-02 0.24598E-01 394.9 394.9 18060 -0.3346938355E+02 -0.3358255666E+02 0.34798E-02 0.21258E-01 394.4 394.4 18070 -0.3346949189E+02 -0.3358269445E+02 0.26159E-02 0.18017E-01 393.9 393.9 18080 -0.3346960624E+02 -0.3358340081E+02 0.22060E-02 0.15738E-01 393.5 393.5 18090 -0.3346972248E+02 -0.3358465096E+02 0.20016E-02 0.14650E-01 393.0 393.0 18100 -0.3346984133E+02 -0.3358624946E+02 0.18180E-02 0.14674E-01 392.5 392.5 18110 -0.3346996192E+02 -0.3358800881E+02 0.16569E-02 0.15535E-01 392.0 392.0 18120 -0.3347008365E+02 -0.3358984473E+02 0.17053E-02 0.16826E-01 391.6 391.6 18130 -0.3347020554E+02 -0.3359138343E+02 0.17872E-02 0.18175E-01 391.1 391.1 18140 -0.3347032747E+02 -0.3359241199E+02 0.18307E-02 0.19250E-01 390.6 390.6 18150 -0.3347044918E+02 -0.3359277812E+02 0.17716E-02 0.19769E-01 390.1 390.1 18160 -0.3347057032E+02 -0.3359265740E+02 0.17332E-02 0.19673E-01 389.7 389.7 18170 -0.3347069138E+02 -0.3359238773E+02 0.18781E-02 0.19176E-01 389.2 389.2 18180 -0.3347081186E+02 -0.3359198393E+02 0.19664E-02 0.18632E-01 388.7 388.7 18190 -0.3347093154E+02 -0.3359164345E+02 0.20307E-02 0.18286E-01 388.3 388.3 18200 -0.3347105044E+02 -0.3359149627E+02 0.23210E-02 0.18097E-01 387.8 387.8 18210 -0.3347116737E+02 -0.3359101973E+02 0.25895E-02 0.17857E-01 387.3 387.3 18220 -0.3347128373E+02 -0.3359034034E+02 0.31356E-02 0.17443E-01 386.9 386.9 18230 -0.3347139765E+02 -0.3358905505E+02 0.35451E-02 0.16876E-01 386.4 386.4 18240 -0.3347151073E+02 -0.3358752678E+02 0.40662E-02 0.16232E-01 385.9 385.9 18250 -0.3347162194E+02 -0.3358593116E+02 0.47397E-02 0.15566E-01 385.5 385.5 18260 -0.3347173345E+02 -0.3358410758E+02 0.50605E-02 0.15049E-01 385.0 385.0 18270 -0.3347184318E+02 -0.3358239545E+02 0.48851E-02 0.14940E-01 384.5 384.5 18280 -0.3347195269E+02 -0.3358183355E+02 0.50426E-02 0.15535E-01 384.1 384.1 18290 -0.3347206008E+02 -0.3358175074E+02 0.48182E-02 0.16857E-01 383.6 383.6 18300 -0.3347216630E+02 -0.3358166387E+02 0.40865E-02 0.18740E-01 383.1 383.1 18310 -0.3347227163E+02 -0.3358225217E+02 0.37581E-02 0.20962E-01 382.7 382.7 18320 -0.3347237451E+02 -0.3358301254E+02 0.35049E-02 0.22908E-01 382.2 382.2 18330 -0.3347247627E+02 -0.3358341211E+02 0.31544E-02 0.23721E-01 381.7 381.7 18340 -0.3347257797E+02 -0.3358320538E+02 0.26666E-02 0.23021E-01 381.3 381.3 18350 -0.3347268087E+02 -0.3358248968E+02 0.22616E-02 0.20940E-01 380.8 380.8 18360 -0.3347278546E+02 -0.3358116616E+02 0.17773E-02 0.18161E-01 380.4 380.4 18370 -0.3347289319E+02 -0.3357971878E+02 0.14575E-02 0.15509E-01 379.9 379.9 18380 -0.3347300221E+02 -0.3357846629E+02 0.12348E-02 0.13623E-01 379.4 379.4 18390 -0.3347311190E+02 -0.3357772193E+02 0.10974E-02 0.12912E-01 379.0 379.0 18400 -0.3347322062E+02 -0.3357780081E+02 0.11120E-02 0.13624E-01 378.5 378.5 18410 -0.3347332708E+02 -0.3357864712E+02 0.12468E-02 0.15770E-01 378.1 378.1 18420 -0.3347343055E+02 -0.3358012689E+02 0.15486E-02 0.19125E-01 377.6 377.6 18430 -0.3347353156E+02 -0.3358194592E+02 0.19712E-02 0.23047E-01 377.2 377.2 18440 -0.3347363046E+02 -0.3358352020E+02 0.22861E-02 0.26197E-01 376.7 376.7 18450 -0.3347372730E+02 -0.3358443905E+02 0.23698E-02 0.27104E-01 376.2 376.2 18460 -0.3347382303E+02 -0.3358454368E+02 0.22647E-02 0.25218E-01 375.8 375.8 18470 -0.3347392096E+02 -0.3358394433E+02 0.22201E-02 0.21336E-01 375.3 375.3 18480 -0.3347402181E+02 -0.3358266376E+02 0.21972E-02 0.16917E-01 374.9 374.9 18490 -0.3347412735E+02 -0.3358126120E+02 0.24805E-02 0.13173E-01 374.4 374.4 18500 -0.3347423413E+02 -0.3357960854E+02 0.24633E-02 0.10720E-01 374.0 374.0 18510 -0.3347434035E+02 -0.3357852510E+02 0.26611E-02 0.96309E-02 373.5 373.5 18520 -0.3347444517E+02 -0.3357816211E+02 0.33923E-02 0.97298E-02 373.1 373.1 18530 -0.3347454660E+02 -0.3357806327E+02 0.40986E-02 0.11103E-01 372.6 372.6 18540 -0.3347464622E+02 -0.3357909955E+02 0.52365E-02 0.14050E-01 372.2 372.2 18550 -0.3347474035E+02 -0.3357993993E+02 0.52114E-02 0.18449E-01 371.7 371.7 18560 -0.3347483688E+02 -0.3358216176E+02 0.59656E-02 0.23176E-01 371.3 371.3 18570 -0.3347493020E+02 -0.3358374267E+02 0.57418E-02 0.26494E-01 370.8 370.8 18580 -0.3347502635E+02 -0.3358479484E+02 0.51356E-02 0.26770E-01 370.4 370.4 18590 -0.3347512257E+02 -0.3358525139E+02 0.42575E-02 0.24128E-01 369.9 369.9 18600 -0.3347522428E+02 -0.3358572831E+02 0.35154E-02 0.20276E-01 369.5 369.5 18610 -0.3347532995E+02 -0.3358629376E+02 0.27149E-02 0.16847E-01 369.0 369.0 18620 -0.3347544104E+02 -0.3358712684E+02 0.20828E-02 0.14499E-01 368.6 368.6 18630 -0.3347555542E+02 -0.3358805939E+02 0.16300E-02 0.13135E-01 368.1 368.1 18640 -0.3347567287E+02 -0.3358905383E+02 0.14395E-02 0.12484E-01 367.7 367.7 18650 -0.3347579196E+02 -0.3358976305E+02 0.12339E-02 0.12378E-01 367.3 367.3 18660 -0.3347591270E+02 -0.3359029391E+02 0.11613E-02 0.12723E-01 366.8 366.8 18670 -0.3347603308E+02 -0.3359063224E+02 0.11393E-02 0.13531E-01 366.4 366.4 18680 -0.3347615245E+02 -0.3359095466E+02 0.12054E-02 0.14918E-01 365.9 365.9 18690 -0.3347626959E+02 -0.3359134976E+02 0.13312E-02 0.16935E-01 365.5 365.5 18700 -0.3347638418E+02 -0.3359185766E+02 0.14798E-02 0.19476E-01 365.0 365.0 18710 -0.3347649639E+02 -0.3359246790E+02 0.16489E-02 0.22100E-01 364.6 364.6 18720 -0.3347660651E+02 -0.3359296916E+02 0.17908E-02 0.23957E-01 364.2 364.2 18730 -0.3347671478E+02 -0.3359309775E+02 0.18796E-02 0.24181E-01 363.7 363.7 18740 -0.3347682242E+02 -0.3359271262E+02 0.19496E-02 0.22539E-01 363.3 363.3 18750 -0.3347693051E+02 -0.3359179267E+02 0.19752E-02 0.19646E-01 362.8 362.8 18760 -0.3347704087E+02 -0.3359052255E+02 0.21117E-02 0.16393E-01 362.4 362.4 18770 -0.3347715286E+02 -0.3358880019E+02 0.20812E-02 0.13528E-01 362.0 362.0 18780 -0.3347726396E+02 -0.3358713164E+02 0.21696E-02 0.11434E-01 361.5 361.5 18790 -0.3347737463E+02 -0.3358584822E+02 0.28003E-02 0.10195E-01 361.1 361.1 18800 -0.3347748388E+02 -0.3358465011E+02 0.36225E-02 0.99072E-02 360.6 360.6 18810 -0.3347758815E+02 -0.3358338968E+02 0.41246E-02 0.10713E-01 360.2 360.2 18820 -0.3347769097E+02 -0.3358322143E+02 0.51418E-02 0.12823E-01 359.8 359.8 18830 -0.3347778683E+02 -0.3358279839E+02 0.50976E-02 0.16186E-01 359.3 359.3 18840 -0.3347788429E+02 -0.3358407452E+02 0.61008E-02 0.20227E-01 358.9 358.9 18850 -0.3347797854E+02 -0.3358472431E+02 0.59243E-02 0.23725E-01 358.5 358.5 18860 -0.3347807484E+02 -0.3358454952E+02 0.49594E-02 0.25160E-01 358.0 358.0 18870 -0.3347817065E+02 -0.3358442082E+02 0.43887E-02 0.23963E-01 357.6 357.6 18880 -0.3347826698E+02 -0.3358389873E+02 0.35872E-02 0.21002E-01 357.2 357.2 18890 -0.3347836668E+02 -0.3358312188E+02 0.27100E-02 0.17591E-01 356.7 356.7 18900 -0.3347846967E+02 -0.3358260637E+02 0.20766E-02 0.14801E-01 356.3 356.3 18910 -0.3347857525E+02 -0.3358269162E+02 0.17226E-02 0.13158E-01 355.9 355.9 18920 -0.3347868189E+02 -0.3358311510E+02 0.13748E-02 0.12651E-01 355.5 355.5 18930 -0.3347879023E+02 -0.3358379652E+02 0.11668E-02 0.13026E-01 355.0 355.0 18940 -0.3347889877E+02 -0.3358470360E+02 0.11701E-02 0.14048E-01 354.6 354.6 18950 -0.3347900684E+02 -0.3358559597E+02 0.12547E-02 0.15498E-01 354.2 354.2 18960 -0.3347911396E+02 -0.3358627094E+02 0.13222E-02 0.17137E-01 353.7 353.7 18970 -0.3347922004E+02 -0.3358667339E+02 0.13598E-02 0.18699E-01 353.3 353.3 18980 -0.3347932495E+02 -0.3358678511E+02 0.13763E-02 0.19849E-01 352.9 352.9 18990 -0.3347942870E+02 -0.3358662328E+02 0.13847E-02 0.20306E-01 352.5 352.5 19000 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347.0 347.0 19130 -0.3348082625E+02 -0.3358366883E+02 0.58601E-02 0.15461E-01 346.5 346.5 19140 -0.3348092712E+02 -0.3358407684E+02 0.49410E-02 0.15689E-01 346.1 346.1 19150 -0.3348103137E+02 -0.3358589177E+02 0.46883E-02 0.16173E-01 345.7 345.7 19160 -0.3348113472E+02 -0.3358778412E+02 0.40910E-02 0.16710E-01 345.3 345.3 19170 -0.3348124056E+02 -0.3358946964E+02 0.33083E-02 0.17231E-01 344.9 344.9 19180 -0.3348134671E+02 -0.3359089529E+02 0.26706E-02 0.17472E-01 344.4 344.4 19190 -0.3348145423E+02 -0.3359166012E+02 0.21258E-02 0.17144E-01 344.0 344.0 19200 -0.3348156288E+02 -0.3359174070E+02 0.16836E-02 0.16276E-01 343.6 343.6 19210 -0.3348167320E+02 -0.3359139198E+02 0.14540E-02 0.15071E-01 343.2 343.2 19220 -0.3348178491E+02 -0.3359080732E+02 0.13560E-02 0.13868E-01 342.8 342.8 19230 -0.3348189698E+02 -0.3359009874E+02 0.12169E-02 0.13028E-01 342.4 342.4 19240 -0.3348200957E+02 -0.3358945842E+02 0.10626E-02 0.12812E-01 342.0 342.0 19250 -0.3348212143E+02 -0.3358910592E+02 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-0.3358413425E+02 0.28438E-02 0.14235E-01 336.2 336.2 19390 -0.3348352699E+02 -0.3358375744E+02 0.38861E-02 0.14406E-01 335.8 335.8 19400 -0.3348361743E+02 -0.3358264250E+02 0.47397E-02 0.14465E-01 335.4 335.4 19410 -0.3348370749E+02 -0.3358123058E+02 0.54664E-02 0.14284E-01 335.0 335.0 19420 -0.3348379746E+02 -0.3357970656E+02 0.56840E-02 0.13933E-01 334.6 334.6 19430 -0.3348389011E+02 -0.3357901199E+02 0.58257E-02 0.13666E-01 334.2 334.2 19440 -0.3348398230E+02 -0.3357848346E+02 0.52766E-02 0.13449E-01 333.8 333.8 19450 -0.3348407817E+02 -0.3357877075E+02 0.47806E-02 0.13555E-01 333.4 333.4 19460 -0.3348417219E+02 -0.3357956131E+02 0.40665E-02 0.14305E-01 333.0 333.0 19470 -0.3348426588E+02 -0.3358042183E+02 0.32329E-02 0.15603E-01 332.6 332.6 19480 -0.3348435843E+02 -0.3358128596E+02 0.25892E-02 0.17200E-01 332.2 332.2 19490 -0.3348445010E+02 -0.3358227648E+02 0.22345E-02 0.18876E-01 331.8 331.8 19500 -0.3348454031E+02 -0.3358340638E+02 0.20236E-02 0.20314E-01 331.4 331.4 19510 -0.3348463067E+02 -0.3358438556E+02 0.18030E-02 0.20999E-01 331.0 331.0 19520 -0.3348472155E+02 -0.3358518129E+02 0.16217E-02 0.20611E-01 330.6 330.6 19530 -0.3348481429E+02 -0.3358571474E+02 0.13788E-02 0.19331E-01 330.2 330.2 19540 -0.3348491013E+02 -0.3358643629E+02 0.13301E-02 0.17661E-01 329.8 329.8 19550 -0.3348500867E+02 -0.3358729676E+02 0.12336E-02 0.16136E-01 329.4 329.4 19560 -0.3348511060E+02 -0.3358848329E+02 0.11698E-02 0.15099E-01 329.0 329.0 19570 -0.3348521523E+02 -0.3358996803E+02 0.11025E-02 0.14629E-01 328.6 328.6 19580 -0.3348532233E+02 -0.3359165102E+02 0.10368E-02 0.14616E-01 328.2 328.2 19590 -0.3348543149E+02 -0.3359334261E+02 0.99418E-03 0.14801E-01 327.8 327.8 19600 -0.3348554229E+02 -0.3359475638E+02 0.95007E-03 0.14889E-01 327.4 327.4 19610 -0.3348565442E+02 -0.3359573456E+02 0.94748E-03 0.14685E-01 327.0 327.0 19620 -0.3348576786E+02 -0.3359619215E+02 0.99567E-03 0.14153E-01 326.6 326.6 19630 -0.3348588174E+02 -0.3359603807E+02 0.99323E-03 0.13385E-01 326.2 326.2 19640 -0.3348599575E+02 -0.3359543222E+02 0.10202E-02 0.12543E-01 325.8 325.8 19650 -0.3348610886E+02 -0.3359453656E+02 0.10859E-02 0.11853E-01 325.4 325.4 19660 -0.3348622003E+02 -0.3359354041E+02 0.12432E-02 0.11525E-01 325.0 325.0 19670 -0.3348632851E+02 -0.3359244655E+02 0.14950E-02 0.11652E-01 324.6 324.6 19680 -0.3348643168E+02 -0.3359132248E+02 0.20003E-02 0.12247E-01 324.2 324.2 19690 -0.3348653174E+02 -0.3358979257E+02 0.26307E-02 0.13272E-01 323.8 323.8 19700 -0.3348662314E+02 -0.3358796767E+02 0.33978E-02 0.14685E-01 323.5 323.5 19710 -0.3348670981E+02 -0.3358606948E+02 0.45933E-02 0.16398E-01 323.1 323.1 19720 -0.3348679269E+02 -0.3358401163E+02 0.58826E-02 0.18066E-01 322.7 322.7 19730 -0.3348687287E+02 -0.3358220618E+02 0.68682E-02 0.19283E-01 322.3 322.3 19740 -0.3348695517E+02 -0.3358146383E+02 0.72861E-02 0.19858E-01 321.9 321.9 19750 -0.3348703841E+02 -0.3358119223E+02 0.61872E-02 0.19655E-01 321.5 321.5 19760 -0.3348712682E+02 -0.3358148642E+02 0.47102E-02 0.18705E-01 321.1 321.1 19770 -0.3348721738E+02 -0.3358244301E+02 0.37054E-02 0.17311E-01 320.7 320.7 19780 -0.3348730968E+02 -0.3358334155E+02 0.28889E-02 0.15717E-01 320.3 320.3 19790 -0.3348740340E+02 -0.3358421986E+02 0.23257E-02 0.14244E-01 319.9 319.9 19800 -0.3348749889E+02 -0.3358484450E+02 0.18311E-02 0.13038E-01 319.6 319.6 19810 -0.3348759630E+02 -0.3358501284E+02 0.13434E-02 0.12090E-01 319.2 319.2 19820 -0.3348769598E+02 -0.3358497243E+02 0.10520E-02 0.11449E-01 318.8 318.8 19830 -0.3348779649E+02 -0.3358488793E+02 0.91865E-03 0.11210E-01 318.4 318.4 19840 -0.3348789717E+02 -0.3358492501E+02 0.92033E-03 0.11487E-01 318.0 318.0 19850 -0.3348799732E+02 -0.3358522770E+02 0.10062E-02 0.12446E-01 317.6 317.6 19860 -0.3348809596E+02 -0.3358578697E+02 0.10746E-02 0.14183E-01 317.3 317.3 19870 -0.3348819310E+02 -0.3358661058E+02 0.11542E-02 0.16598E-01 316.9 316.9 19880 -0.3348828873E+02 -0.3358756913E+02 0.12434E-02 0.19253E-01 316.5 316.5 19890 -0.3348838308E+02 -0.3358845400E+02 0.13073E-02 0.21388E-01 316.1 316.1 19900 -0.3348847625E+02 -0.3358902825E+02 0.13113E-02 0.22158E-01 315.7 315.7 19910 -0.3348856909E+02 -0.3358923067E+02 0.13220E-02 0.21186E-01 315.3 315.3 19920 -0.3348866291E+02 -0.3358905611E+02 0.13059E-02 0.18885E-01 315.0 315.0 19930 -0.3348875904E+02 -0.3358862200E+02 0.12381E-02 0.16106E-01 314.6 314.6 19940 -0.3348885760E+02 -0.3358811246E+02 0.11088E-02 0.13610E-01 314.2 314.2 19950 -0.3348895804E+02 -0.3358772544E+02 0.98047E-03 0.11784E-01 313.8 313.8 19960 -0.3348905887E+02 -0.3358761811E+02 0.96939E-03 0.10713E-01 313.4 313.4 19970 -0.3348915986E+02 -0.3358793026E+02 0.13035E-02 0.10379E-01 313.1 313.1 19980 -0.3348925973E+02 -0.3358836794E+02 0.18268E-02 0.10750E-01 312.7 312.7 19990 -0.3348935838E+02 -0.3358873141E+02 0.24877E-02 0.11732E-01 312.3 312.3 20000 -0.3348945442E+02 -0.3358867458E+02 0.30269E-02 0.13121E-01 311.9 311.9 20010 -0.3348954844E+02 -0.3358803106E+02 0.31810E-02 0.14684E-01 311.5 311.5 20020 -0.3348963641E+02 -0.3358731942E+02 0.33423E-02 0.16107E-01 311.2 311.2 20030 -0.3348972112E+02 -0.3358726728E+02 0.46929E-02 0.16942E-01 310.8 310.8 20040 -0.3348980889E+02 -0.3358741423E+02 0.67541E-02 0.16919E-01 310.4 310.4 20050 -0.3348989803E+02 -0.3358672603E+02 0.70437E-02 0.16117E-01 310.0 310.0 20060 -0.3348998744E+02 -0.3358512970E+02 0.49970E-02 0.14896E-01 309.7 309.7 20070 -0.3349008411E+02 -0.3358430955E+02 0.34765E-02 0.13675E-01 309.3 309.3 20080 -0.3349018342E+02 -0.3358542621E+02 0.36666E-02 0.12773E-01 308.9 308.9 20090 -0.3349027815E+02 -0.3358690828E+02 0.36390E-02 0.12276E-01 308.5 308.5 20100 -0.3349037407E+02 -0.3358779820E+02 0.27938E-02 0.12292E-01 308.2 308.2 20110 -0.3349047198E+02 -0.3358817204E+02 0.17776E-02 0.12795E-01 307.8 307.8 20120 -0.3349057157E+02 -0.3358880652E+02 0.13956E-02 0.13692E-01 307.4 307.4 20130 -0.3349066960E+02 -0.3358972501E+02 0.14087E-02 0.14820E-01 307.1 307.1 20140 -0.3349076710E+02 -0.3359059303E+02 0.14781E-02 0.15932E-01 306.7 306.7 20150 -0.3349086408E+02 -0.3359110917E+02 0.13898E-02 0.16778E-01 306.3 306.3 20160 -0.3349096157E+02 -0.3359127216E+02 0.12103E-02 0.17183E-01 305.9 305.9 20170 -0.3349105961E+02 -0.3359129725E+02 0.10943E-02 0.17102E-01 305.6 305.6 20180 -0.3349115822E+02 -0.3359132604E+02 0.10478E-02 0.16645E-01 305.2 305.2 20190 -0.3349125774E+02 -0.3359145942E+02 0.10392E-02 0.16015E-01 304.8 304.8 20200 -0.3349135829E+02 -0.3359171076E+02 0.10150E-02 0.15391E-01 304.5 304.5 20210 -0.3349145984E+02 -0.3359201218E+02 0.95406E-03 0.14828E-01 304.1 304.1 20220 -0.3349156233E+02 -0.3359233685E+02 0.88970E-03 0.14343E-01 303.7 303.7 20230 -0.3349166554E+02 -0.3359267971E+02 0.89629E-03 0.13916E-01 303.4 303.4 20240 -0.3349176928E+02 -0.3359295222E+02 0.98426E-03 0.13511E-01 303.0 303.0 20250 -0.3349187317E+02 -0.3359303857E+02 0.10956E-02 0.13131E-01 302.6 302.6 20260 -0.3349197699E+02 -0.3359285164E+02 0.11905E-02 0.12777E-01 302.3 302.3 20270 -0.3349208024E+02 -0.3359235917E+02 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-0.3358352808E+02 0.27588E-02 0.11860E-01 297.2 297.2 20410 -0.3349336382E+02 -0.3358466785E+02 0.27057E-02 0.12228E-01 296.8 296.8 20420 -0.3349345659E+02 -0.3358659243E+02 0.29931E-02 0.13105E-01 296.5 296.5 20430 -0.3349354764E+02 -0.3358809514E+02 0.27004E-02 0.14173E-01 296.1 296.1 20440 -0.3349364001E+02 -0.3358893103E+02 0.21019E-02 0.15088E-01 295.8 295.8 20450 -0.3349373312E+02 -0.3358911376E+02 0.15344E-02 0.15527E-01 295.4 295.4 20460 -0.3349382696E+02 -0.3358885152E+02 0.12495E-02 0.15314E-01 295.0 295.0 20470 -0.3349392090E+02 -0.3358844797E+02 0.12472E-02 0.14611E-01 294.7 294.7 20480 -0.3349401529E+02 -0.3358801016E+02 0.13507E-02 0.13728E-01 294.3 294.3 20490 -0.3349411005E+02 -0.3358771439E+02 0.14724E-02 0.13020E-01 294.0 294.0 20500 -0.3349420477E+02 -0.3358757053E+02 0.13815E-02 0.12837E-01 293.6 293.6 20510 -0.3349429988E+02 -0.3358774994E+02 0.11921E-02 0.13314E-01 293.3 293.3 20520 -0.3349439475E+02 -0.3358831902E+02 0.10427E-02 0.14340E-01 292.9 292.9 20530 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288.3 288.3 20660 -0.3349569320E+02 -0.3358852604E+02 0.35699E-02 0.14924E-01 288.0 288.0 20670 -0.3349577807E+02 -0.3358831778E+02 0.50010E-02 0.15148E-01 287.6 287.6 20680 -0.3349586163E+02 -0.3358704995E+02 0.52904E-02 0.14833E-01 287.3 287.3 20690 -0.3349594681E+02 -0.3358617646E+02 0.52139E-02 0.14145E-01 287.0 287.0 20700 -0.3349603249E+02 -0.3358559182E+02 0.45672E-02 0.13363E-01 286.6 286.6 20710 -0.3349612213E+02 -0.3358600190E+02 0.41998E-02 0.12751E-01 286.3 286.3 20720 -0.3349621290E+02 -0.3358741260E+02 0.40760E-02 0.12537E-01 285.9 285.9 20730 -0.3349630385E+02 -0.3358908687E+02 0.35876E-02 0.12715E-01 285.6 285.6 20740 -0.3349639581E+02 -0.3359019575E+02 0.25640E-02 0.13093E-01 285.2 285.2 20750 -0.3349649076E+02 -0.3359133968E+02 0.19534E-02 0.13542E-01 284.9 284.9 20760 -0.3349658582E+02 -0.3359235820E+02 0.16126E-02 0.13889E-01 284.5 284.5 20770 -0.3349668156E+02 -0.3359322223E+02 0.15496E-02 0.13904E-01 284.2 284.2 20780 -0.3349677771E+02 -0.3359359614E+02 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-0.3359272914E+02 0.10801E-02 0.16572E-01 247.0 247.0 21940 -0.3350692210E+02 -0.3359404772E+02 0.11921E-02 0.17691E-01 246.7 246.7 21950 -0.3350700219E+02 -0.3359474658E+02 0.12089E-02 0.17373E-01 246.4 246.4 21960 -0.3350708229E+02 -0.3359487163E+02 0.11338E-02 0.15809E-01 246.1 246.1 21970 -0.3350716367E+02 -0.3359468140E+02 0.10593E-02 0.13636E-01 245.8 245.8 21980 -0.3350724644E+02 -0.3359444916E+02 0.10333E-02 0.11541E-01 245.5 245.5 21990 -0.3350733045E+02 -0.3359443499E+02 0.11681E-02 0.99523E-02 245.2 245.2 22000 -0.3350741488E+02 -0.3359464524E+02 0.14871E-02 0.89858E-02 244.9 244.9 22010 -0.3350749983E+02 -0.3359493431E+02 0.20154E-02 0.85444E-02 244.6 244.6 22020 -0.3350758381E+02 -0.3359513582E+02 0.26601E-02 0.85291E-02 244.3 244.3 22030 -0.3350766914E+02 -0.3359507632E+02 0.32375E-02 0.88448E-02 244.0 244.0 22040 -0.3350775117E+02 -0.3359469411E+02 0.35273E-02 0.92647E-02 243.7 243.7 22050 -0.3350783384E+02 -0.3359474283E+02 0.43731E-02 0.96133E-02 243.4 243.4 22060 -0.3350791721E+02 -0.3359510366E+02 0.54051E-02 0.98887E-02 243.1 243.1 22070 -0.3350800439E+02 -0.3359563315E+02 0.59324E-02 0.10001E-01 242.8 242.8 22080 -0.3350809091E+02 -0.3359527087E+02 0.46876E-02 0.98820E-02 242.5 242.5 22090 -0.3350818343E+02 -0.3359543663E+02 0.37191E-02 0.96660E-02 242.3 242.3 22100 -0.3350827571E+02 -0.3359607562E+02 0.32368E-02 0.94470E-02 242.0 242.0 22110 -0.3350836766E+02 -0.3359700207E+02 0.29538E-02 0.93832E-02 241.7 241.7 22120 -0.3350845818E+02 -0.3359751144E+02 0.23470E-02 0.94799E-02 241.4 241.4 22130 -0.3350854949E+02 -0.3359747570E+02 0.16839E-02 0.96428E-02 241.1 241.1 22140 -0.3350864065E+02 -0.3359719401E+02 0.12826E-02 0.98477E-02 240.8 240.8 22150 -0.3350873067E+02 -0.3359672572E+02 0.10795E-02 0.10064E-01 240.5 240.5 22160 -0.3350881976E+02 -0.3359599953E+02 0.96497E-03 0.10232E-01 240.2 240.2 22170 -0.3350890762E+02 -0.3359506686E+02 0.89821E-03 0.10380E-01 239.9 239.9 22180 -0.3350899414E+02 -0.3359408345E+02 0.86994E-03 0.10636E-01 239.6 239.6 22190 -0.3350907900E+02 -0.3359315874E+02 0.81110E-03 0.11186E-01 239.3 239.3 22200 -0.3350916225E+02 -0.3359254874E+02 0.78586E-03 0.12222E-01 239.1 239.1 22210 -0.3350924378E+02 -0.3359235649E+02 0.76474E-03 0.13831E-01 238.8 238.8 22220 -0.3350932411E+02 -0.3359265731E+02 0.81596E-03 0.15830E-01 238.5 238.5 22230 -0.3350940355E+02 -0.3359328671E+02 0.93011E-03 0.17666E-01 238.2 238.2 22240 -0.3350948212E+02 -0.3359384682E+02 0.99620E-03 0.18554E-01 237.9 237.9 22250 -0.3350956022E+02 -0.3359397952E+02 0.93229E-03 0.17957E-01 237.6 237.6 22260 -0.3350963889E+02 -0.3359359458E+02 0.78136E-03 0.15978E-01 237.3 237.3 22270 -0.3350971942E+02 -0.3359283464E+02 0.64683E-03 0.13250E-01 237.0 237.0 22280 -0.3350980235E+02 -0.3359190870E+02 0.57445E-03 0.10508E-01 236.7 236.7 22290 -0.3350988744E+02 -0.3359098315E+02 0.52413E-03 0.82501E-02 236.5 236.5 22300 -0.3350997397E+02 -0.3359019908E+02 0.46009E-03 0.66816E-02 236.2 236.2 22310 -0.3351006116E+02 -0.3358968269E+02 0.43237E-03 0.57903E-02 235.9 235.9 22320 -0.3351014828E+02 -0.3358943151E+02 0.46027E-03 0.54842E-02 235.6 235.6 22330 -0.3351023435E+02 -0.3358939673E+02 0.54545E-03 0.57001E-02 235.3 235.3 22340 -0.3351031843E+02 -0.3358950963E+02 0.69966E-03 0.64181E-02 235.0 235.0 22350 -0.3351039961E+02 -0.3358971030E+02 0.10138E-02 0.76217E-02 234.8 234.8 22360 -0.3351047785E+02 -0.3358973322E+02 0.14079E-02 0.92949E-02 234.5 234.5 22370 -0.3351055178E+02 -0.3358939834E+02 0.17595E-02 0.11380E-01 234.2 234.2 22380 -0.3351062151E+02 -0.3358875110E+02 0.21017E-02 0.13732E-01 233.9 233.9 22390 -0.3351068541E+02 -0.3358809321E+02 0.27307E-02 0.16032E-01 233.6 233.6 22400 -0.3351074702E+02 -0.3358760685E+02 0.40260E-02 0.17758E-01 233.3 233.3 22410 -0.3351081055E+02 -0.3358614198E+02 0.46218E-02 0.18281E-01 233.1 233.1 22420 -0.3351086686E+02 -0.3358400813E+02 0.39603E-02 0.17389E-01 232.8 232.8 22430 -0.3351092837E+02 -0.3358389101E+02 0.46336E-02 0.15629E-01 232.5 232.5 22440 -0.3351099025E+02 -0.3358414646E+02 0.47353E-02 0.13661E-01 232.2 232.2 22450 -0.3351105877E+02 -0.3358546086E+02 0.48721E-02 0.11783E-01 231.9 231.9 22460 -0.3351112781E+02 -0.3358642040E+02 0.38998E-02 0.10160E-01 231.7 231.7 22470 -0.3351120380E+02 -0.3358760513E+02 0.29775E-02 0.89779E-02 231.4 231.4 22480 -0.3351128103E+02 -0.3358898343E+02 0.23016E-02 0.82293E-02 231.1 231.1 22490 -0.3351136174E+02 -0.3359036407E+02 0.18917E-02 0.77737E-02 230.8 230.8 22500 -0.3351144271E+02 -0.3359159634E+02 0.15147E-02 0.75948E-02 230.5 230.5 22510 -0.3351152633E+02 -0.3359255763E+02 0.11204E-02 0.76897E-02 230.3 230.3 22520 -0.3351161140E+02 -0.3359352911E+02 0.93543E-03 0.80180E-02 230.0 230.0 22530 -0.3351169740E+02 -0.3359447499E+02 0.85521E-03 0.85449E-02 229.7 229.7 22540 -0.3351178388E+02 -0.3359533457E+02 0.80798E-03 0.92224E-02 229.4 229.4 22550 -0.3351187103E+02 -0.3359617626E+02 0.83086E-03 0.10029E-01 229.1 229.1 22560 -0.3351195814E+02 -0.3359692523E+02 0.84247E-03 0.10899E-01 228.9 228.9 22570 -0.3351204542E+02 -0.3359747712E+02 0.81155E-03 0.11695E-01 228.6 228.6 22580 -0.3351213263E+02 -0.3359777913E+02 0.75913E-03 0.12254E-01 228.3 228.3 22590 -0.3351221996E+02 -0.3359790521E+02 0.75277E-03 0.12493E-01 228.0 228.0 22600 -0.3351230723E+02 -0.3359788725E+02 0.75028E-03 0.12434E-01 227.8 227.8 22610 -0.3351239470E+02 -0.3359779596E+02 0.74790E-03 0.12158E-01 227.5 227.5 22620 -0.3351248236E+02 -0.3359766311E+02 0.72326E-03 0.11756E-01 227.2 227.2 22630 -0.3351257030E+02 -0.3359752409E+02 0.68454E-03 0.11309E-01 226.9 226.9 22640 -0.3351265843E+02 -0.3359741919E+02 0.64903E-03 0.10889E-01 226.7 226.7 22650 -0.3351274679E+02 -0.3359737853E+02 0.65676E-03 0.10531E-01 226.4 226.4 22660 -0.3351283515E+02 -0.3359731324E+02 0.65780E-03 0.10231E-01 226.1 226.1 22670 -0.3351292334E+02 -0.3359717070E+02 0.64817E-03 0.99629E-02 225.8 225.8 22680 -0.3351301106E+02 -0.3359691151E+02 0.67228E-03 0.96657E-02 225.6 225.6 22690 -0.3351309826E+02 -0.3359650301E+02 0.76096E-03 0.93215E-02 225.3 225.3 22700 -0.3351318457E+02 -0.3359588469E+02 0.81730E-03 0.90020E-02 225.0 225.0 22710 -0.3351326938E+02 -0.3359521118E+02 0.90853E-03 0.88059E-02 224.8 224.8 22720 -0.3351335240E+02 -0.3359455564E+02 0.10587E-02 0.88335E-02 224.5 224.5 22730 -0.3351343348E+02 -0.3359402156E+02 0.13667E-02 0.91543E-02 224.2 224.2 22740 -0.3351351181E+02 -0.3359340966E+02 0.16702E-02 0.97747E-02 223.9 223.9 22750 -0.3351358716E+02 -0.3359288770E+02 0.21112E-02 0.10701E-01 223.7 223.7 22760 -0.3351365934E+02 -0.3359245072E+02 0.27832E-02 0.11813E-01 223.4 223.4 22770 -0.3351372971E+02 -0.3359196633E+02 0.36483E-02 0.12871E-01 223.1 223.1 22780 -0.3351379937E+02 -0.3359106111E+02 0.40975E-02 0.13621E-01 222.9 222.9 22790 -0.3351386705E+02 -0.3359007618E+02 0.42370E-02 0.13720E-01 222.6 222.6 22800 -0.3351393562E+02 -0.3358945628E+02 0.45477E-02 0.13003E-01 222.3 222.3 22810 -0.3351400709E+02 -0.3358938224E+02 0.48195E-02 0.11823E-01 222.0 222.0 22820 -0.3351407921E+02 -0.3358927195E+02 0.41972E-02 0.10602E-01 221.8 221.8 22830 -0.3351415457E+02 -0.3358933667E+02 0.32423E-02 0.95875E-02 221.5 221.5 22840 -0.3351423242E+02 -0.3358986837E+02 0.25564E-02 0.89620E-02 221.2 221.2 22850 -0.3351431098E+02 -0.3359106102E+02 0.22599E-02 0.88352E-02 221.0 221.0 22860 -0.3351438963E+02 -0.3359241306E+02 0.19458E-02 0.91167E-02 220.7 220.7 22870 -0.3351446869E+02 -0.3359378847E+02 0.16407E-02 0.96643E-02 220.4 220.4 22880 -0.3351454900E+02 -0.3359507037E+02 0.13647E-02 0.10346E-01 220.2 220.2 22890 -0.3351462955E+02 -0.3359601829E+02 0.11020E-02 0.10867E-01 219.9 219.9 22900 -0.3351471112E+02 -0.3359648051E+02 0.87126E-03 0.11016E-01 219.6 219.6 22910 -0.3351479371E+02 -0.3359664806E+02 0.79661E-03 0.10778E-01 219.4 219.4 22920 -0.3351487681E+02 -0.3359653589E+02 0.76480E-03 0.10246E-01 219.1 219.1 22930 -0.3351496074E+02 -0.3359618072E+02 0.70975E-03 0.95761E-02 218.8 218.8 22940 -0.3351504543E+02 -0.3359575110E+02 0.66683E-03 0.89534E-02 218.6 218.6 22950 -0.3351513062E+02 -0.3359535775E+02 0.62770E-03 0.85314E-02 218.3 218.3 22960 -0.3351521598E+02 -0.3359503709E+02 0.58292E-03 0.83785E-02 218.1 218.1 22970 -0.3351530121E+02 -0.3359477587E+02 0.55733E-03 0.84653E-02 217.8 217.8 22980 -0.3351538594E+02 -0.3359450216E+02 0.56052E-03 0.87095E-02 217.5 217.5 22990 -0.3351546987E+02 -0.3359413976E+02 0.59003E-03 0.90290E-02 217.3 217.3 23000 -0.3351555265E+02 -0.3359359817E+02 0.61572E-03 0.93490E-02 217.0 217.0 23010 -0.3351563404E+02 -0.3359288557E+02 0.65587E-03 0.96382E-02 216.7 216.7 23020 -0.3351571375E+02 -0.3359203558E+02 0.69062E-03 0.99286E-02 216.5 216.5 23030 -0.3351579156E+02 -0.3359118092E+02 0.72778E-03 0.10326E-01 216.2 216.2 23040 -0.3351586740E+02 -0.3359044721E+02 0.76961E-03 0.10937E-01 216.0 216.0 23050 -0.3351594109E+02 -0.3358991716E+02 0.80261E-03 0.11816E-01 215.7 215.7 23060 -0.3351601271E+02 -0.3358969829E+02 0.85701E-03 0.12957E-01 215.4 215.4 23070 -0.3351608250E+02 -0.3358981810E+02 0.97629E-03 0.14198E-01 215.2 215.2 23080 -0.3351615081E+02 -0.3359009604E+02 0.11544E-02 0.15162E-01 214.9 214.9 23090 -0.3351621782E+02 -0.3359022693E+02 0.12879E-02 0.15434E-01 214.7 214.7 23100 -0.3351628379E+02 -0.3359006925E+02 0.13382E-02 0.14831E-01 214.4 214.4 23110 -0.3351634911E+02 -0.3358968958E+02 0.14100E-02 0.13481E-01 214.1 214.1 23120 -0.3351641448E+02 -0.3358920254E+02 0.15857E-02 0.11779E-01 213.9 213.9 23130 -0.3351648102E+02 -0.3358879495E+02 0.19163E-02 0.10210E-01 213.6 213.6 23140 -0.3351654797E+02 -0.3358847115E+02 0.22167E-02 0.90848E-02 213.4 213.4 23150 -0.3351661567E+02 -0.3358825987E+02 0.24759E-02 0.84044E-02 213.1 213.1 23160 -0.3351668293E+02 -0.3358829166E+02 0.28215E-02 0.80690E-02 212.8 212.8 23170 -0.3351675111E+02 -0.3358866980E+02 0.33024E-02 0.80803E-02 212.6 212.6 23180 -0.3351682006E+02 -0.3358978620E+02 0.41491E-02 0.84163E-02 212.3 212.3 23190 -0.3351689309E+02 -0.3359137417E+02 0.48856E-02 0.89388E-02 212.1 212.1 23200 -0.3351696493E+02 -0.3359217589E+02 0.40791E-02 0.94407E-02 211.8 211.8 23210 -0.3351704301E+02 -0.3359366556E+02 0.36552E-02 0.97460E-02 211.6 211.6 23220 -0.3351711864E+02 -0.3359447056E+02 0.26245E-02 0.97960E-02 211.3 211.3 23230 -0.3351720114E+02 -0.3359584386E+02 0.24786E-02 0.96419E-02 211.1 211.1 23240 -0.3351728020E+02 -0.3359704448E+02 0.22196E-02 0.93822E-02 210.8 210.8 23250 -0.3351736183E+02 -0.3359772316E+02 0.17351E-02 0.90317E-02 210.5 210.5 23260 -0.3351744476E+02 -0.3359807451E+02 0.12854E-02 0.86698E-02 210.3 210.3 23270 -0.3351752918E+02 -0.3359858126E+02 0.11484E-02 0.84406E-02 210.0 210.0 23280 -0.3351761380E+02 -0.3359910657E+02 0.10410E-02 0.84096E-02 209.8 209.8 23290 -0.3351769927E+02 -0.3359956578E+02 0.93624E-03 0.85217E-02 209.5 209.5 23300 -0.3351778526E+02 -0.3359991307E+02 0.86622E-03 0.86768E-02 209.3 209.3 23310 -0.3351787158E+02 -0.3360008041E+02 0.77546E-03 0.88483E-02 209.0 209.0 23320 -0.3351795819E+02 -0.3360005728E+02 0.67850E-03 0.90042E-02 208.8 208.8 23330 -0.3351804477E+02 -0.3359984131E+02 0.59288E-03 0.91035E-02 208.5 208.5 23340 -0.3351813126E+02 -0.3359948292E+02 0.55183E-03 0.91415E-02 208.3 208.3 23350 -0.3351821740E+02 -0.3359904786E+02 0.57920E-03 0.91354E-02 208.0 208.0 23360 -0.3351830284E+02 -0.3359849622E+02 0.57839E-03 0.91351E-02 207.8 207.8 23370 -0.3351838755E+02 -0.3359787726E+02 0.55655E-03 0.91889E-02 207.5 207.5 23380 -0.3351847136E+02 -0.3359727000E+02 0.56732E-03 0.93201E-02 207.3 207.3 23390 -0.3351855393E+02 -0.3359667722E+02 0.58581E-03 0.95526E-02 207.0 207.0 23400 -0.3351863534E+02 -0.3359613383E+02 0.65364E-03 0.98729E-02 206.8 206.8 23410 -0.3351871530E+02 -0.3359554094E+02 0.71202E-03 0.10223E-01 206.5 206.5 23420 -0.3351879375E+02 -0.3359487266E+02 0.77111E-03 0.10532E-01 206.3 206.3 23430 -0.3351887072E+02 -0.3359410907E+02 0.80564E-03 0.10769E-01 206.0 206.0 23440 -0.3351894592E+02 -0.3359329109E+02 0.79310E-03 0.10950E-01 205.8 205.8 23450 -0.3351901962E+02 -0.3359256173E+02 0.85785E-03 0.11073E-01 205.5 205.5 23460 -0.3351909166E+02 -0.3359189060E+02 0.97348E-03 0.11141E-01 205.3 205.3 23470 -0.3351916218E+02 -0.3359133715E+02 0.11737E-02 0.11198E-01 205.0 205.0 23480 -0.3351923183E+02 -0.3359084452E+02 0.13731E-02 0.11287E-01 204.8 204.8 23490 -0.3351929935E+02 -0.3359032921E+02 0.14285E-02 0.11397E-01 204.5 204.5 23500 -0.3351936553E+02 -0.3359013631E+02 0.17248E-02 0.11488E-01 204.3 204.3 23510 -0.3351943126E+02 -0.3358998657E+02 0.21081E-02 0.11497E-01 204.0 204.0 23520 -0.3351949558E+02 -0.3358977140E+02 0.25412E-02 0.11296E-01 203.8 203.8 23530 -0.3351956058E+02 -0.3358939569E+02 0.30217E-02 0.10781E-01 203.5 203.5 23540 -0.3351962548E+02 -0.3358836259E+02 0.28677E-02 0.10004E-01 203.3 203.3 23550 -0.3351968988E+02 -0.3358758906E+02 0.27861E-02 0.91441E-02 203.0 203.0 23560 -0.3351975628E+02 -0.3358756134E+02 0.32901E-02 0.83623E-02 202.8 202.8 23570 -0.3351982426E+02 -0.3358776938E+02 0.37320E-02 0.77173E-02 202.5 202.5 23580 -0.3351989264E+02 -0.3358788496E+02 0.35143E-02 0.73441E-02 202.3 202.3 23590 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199.1 199.1 23720 -0.3352090988E+02 -0.3359564798E+02 0.62878E-03 0.94055E-02 198.9 198.9 23730 -0.3352098767E+02 -0.3359557196E+02 0.56223E-03 0.85624E-02 198.7 198.7 23740 -0.3352106659E+02 -0.3359546811E+02 0.53662E-03 0.78210E-02 198.4 198.4 23750 -0.3352114632E+02 -0.3359537473E+02 0.53139E-03 0.72633E-02 198.2 198.2 23760 -0.3352122658E+02 -0.3359534367E+02 0.53218E-03 0.69617E-02 197.9 197.9 23770 -0.3352130701E+02 -0.3359545385E+02 0.55180E-03 0.69787E-02 197.7 197.7 23780 -0.3352138724E+02 -0.3359573170E+02 0.60089E-03 0.73276E-02 197.5 197.5 23790 -0.3352146695E+02 -0.3359616429E+02 0.66896E-03 0.80036E-02 197.2 197.2 23800 -0.3352154576E+02 -0.3359669787E+02 0.71030E-03 0.89799E-02 197.0 197.0 23810 -0.3352162368E+02 -0.3359731655E+02 0.79062E-03 0.10123E-01 196.8 196.8 23820 -0.3352170039E+02 -0.3359788323E+02 0.88649E-03 0.11224E-01 196.5 196.5 23830 -0.3352177613E+02 -0.3359833850E+02 0.10463E-02 0.12050E-01 196.3 196.3 23840 -0.3352185086E+02 -0.3359852156E+02 0.12119E-02 0.12383E-01 196.0 196.0 23850 -0.3352192496E+02 -0.3359838898E+02 0.13569E-02 0.12148E-01 195.8 195.8 23860 -0.3352199843E+02 -0.3359798141E+02 0.14495E-02 0.11447E-01 195.6 195.6 23870 -0.3352207203E+02 -0.3359739183E+02 0.15685E-02 0.10417E-01 195.3 195.3 23880 -0.3352214519E+02 -0.3359660743E+02 0.16370E-02 0.92559E-02 195.1 195.1 23890 -0.3352221894E+02 -0.3359595780E+02 0.18777E-02 0.82018E-02 194.9 194.9 23900 -0.3352229253E+02 -0.3359531505E+02 0.20844E-02 0.73950E-02 194.6 194.6 23910 -0.3352236669E+02 -0.3359481960E+02 0.23224E-02 0.68831E-02 194.4 194.4 23920 -0.3352244045E+02 -0.3359440465E+02 0.25022E-02 0.66229E-02 194.2 194.2 23930 -0.3352251430E+02 -0.3359429366E+02 0.28715E-02 0.65448E-02 193.9 193.9 23940 -0.3352258894E+02 -0.3359424880E+02 0.31181E-02 0.66432E-02 193.7 193.7 23950 -0.3352266336E+02 -0.3359412753E+02 0.30554E-02 0.68425E-02 193.4 193.4 23960 -0.3352273795E+02 -0.3359405303E+02 0.28924E-02 0.70610E-02 193.2 193.2 23970 -0.3352281259E+02 -0.3359403145E+02 0.26479E-02 0.73508E-02 193.0 193.0 23980 -0.3352288753E+02 -0.3359429874E+02 0.25559E-02 0.77630E-02 192.7 192.7 23990 -0.3352296111E+02 -0.3359439546E+02 0.22571E-02 0.82441E-02 192.5 192.5 24000 -0.3352303465E+02 -0.3359441589E+02 0.19785E-02 0.87347E-02 192.3 192.3 24010 -0.3352310676E+02 -0.3359426637E+02 0.16398E-02 0.92506E-02 192.1 192.1 24020 -0.3352317903E+02 -0.3359432377E+02 0.15234E-02 0.98773E-02 191.8 191.8 24030 -0.3352324949E+02 -0.3359449004E+02 0.14201E-02 0.10621E-01 191.6 191.6 24040 -0.3352331966E+02 -0.3359468564E+02 0.13024E-02 0.11379E-01 191.4 191.4 24050 -0.3352338928E+02 -0.3359493965E+02 0.12026E-02 0.12039E-01 191.1 191.1 24060 -0.3352345869E+02 -0.3359523756E+02 0.11123E-02 0.12479E-01 190.9 190.9 24070 -0.3352352812E+02 -0.3359553595E+02 0.10054E-02 0.12601E-01 190.7 190.7 24080 -0.3352359796E+02 -0.3359580407E+02 0.90779E-03 0.12328E-01 190.4 190.4 24090 -0.3352366863E+02 -0.3359606831E+02 0.86960E-03 0.11684E-01 190.2 190.2 24100 -0.3352374023E+02 -0.3359629044E+02 0.82421E-03 0.10804E-01 190.0 190.0 24110 -0.3352381310E+02 -0.3359639657E+02 0.71489E-03 0.98246E-02 189.7 189.7 24120 -0.3352388744E+02 -0.3359643890E+02 0.61022E-03 0.88541E-02 189.5 189.5 24130 -0.3352396314E+02 -0.3359648325E+02 0.55551E-03 0.79880E-02 189.3 189.3 24140 -0.3352404014E+02 -0.3359657525E+02 0.56595E-03 0.72898E-02 189.1 189.1 24150 -0.3352411805E+02 -0.3359665422E+02 0.57568E-03 0.67772E-02 188.8 188.8 24160 -0.3352419670E+02 -0.3359669827E+02 0.57873E-03 0.64359E-02 188.6 188.6 24170 -0.3352427570E+02 -0.3359671267E+02 0.58177E-03 0.62606E-02 188.4 188.4 24180 -0.3352435485E+02 -0.3359673537E+02 0.59907E-03 0.62718E-02 188.1 188.1 24190 -0.3352443358E+02 -0.3359673283E+02 0.58233E-03 0.64795E-02 187.9 187.9 24200 -0.3352451169E+02 -0.3359675818E+02 0.63442E-03 0.68356E-02 187.7 187.7 24210 -0.3352458880E+02 -0.3359673262E+02 0.72838E-03 0.73027E-02 187.5 187.5 24220 -0.3352466469E+02 -0.3359663096E+02 0.78956E-03 0.79254E-02 187.2 187.2 24230 -0.3352473899E+02 -0.3359649219E+02 0.82443E-03 0.87051E-02 187.0 187.0 24240 -0.3352481143E+02 -0.3359637196E+02 0.91586E-03 0.95775E-02 186.8 186.8 24250 -0.3352488233E+02 -0.3359627534E+02 0.11046E-02 0.10466E-01 186.6 186.6 24260 -0.3352495158E+02 -0.3359609858E+02 0.13672E-02 0.11211E-01 186.3 186.3 24270 -0.3352501981E+02 -0.3359559585E+02 0.15146E-02 0.11633E-01 186.1 186.1 24280 -0.3352508528E+02 -0.3359487013E+02 0.15394E-02 0.11664E-01 185.9 185.9 24290 -0.3352515070E+02 -0.3359431810E+02 0.18975E-02 0.11297E-01 185.7 185.7 24300 -0.3352521439E+02 -0.3359362498E+02 0.22958E-02 0.10585E-01 185.4 185.4 24310 -0.3352527906E+02 -0.3359291542E+02 0.27761E-02 0.96833E-02 185.2 185.2 24320 -0.3352534351E+02 -0.3359210012E+02 0.30456E-02 0.87328E-02 185.0 185.0 24330 -0.3352540908E+02 -0.3359108694E+02 0.28618E-02 0.78386E-02 184.8 184.8 24340 -0.3352547419E+02 -0.3359024224E+02 0.24913E-02 0.71259E-02 184.5 184.5 24350 -0.3352554139E+02 -0.3359039942E+02 0.27945E-02 0.66895E-02 184.3 184.3 24360 -0.3352560921E+02 -0.3359091091E+02 0.30456E-02 0.65464E-02 184.1 184.1 24370 -0.3352567717E+02 -0.3359142385E+02 0.28663E-02 0.66821E-02 183.9 183.9 24380 -0.3352574559E+02 -0.3359191495E+02 0.23666E-02 0.70869E-02 183.6 183.6 24390 -0.3352581449E+02 -0.3359241547E+02 0.18110E-02 0.77115E-02 183.4 183.4 24400 -0.3352588441E+02 -0.3359323872E+02 0.16215E-02 0.84811E-02 183.2 183.2 24410 -0.3352595308E+02 -0.3359411399E+02 0.15335E-02 0.92635E-02 183.0 183.0 24420 -0.3352602177E+02 -0.3359480152E+02 0.14060E-02 0.99136E-02 182.8 182.8 24430 -0.3352609030E+02 -0.3359531997E+02 0.12372E-02 0.10391E-01 182.5 182.5 24440 -0.3352615925E+02 -0.3359566921E+02 0.10622E-02 0.10632E-01 182.3 182.3 24450 -0.3352622807E+02 -0.3359593854E+02 0.89883E-03 0.10662E-01 182.1 182.1 24460 -0.3352629798E+02 -0.3359632728E+02 0.87241E-03 0.10541E-01 181.9 181.9 24470 -0.3352636817E+02 -0.3359684238E+02 0.90748E-03 0.10315E-01 181.7 181.7 24480 -0.3352643896E+02 -0.3359727004E+02 0.82517E-03 0.10002E-01 181.4 181.4 24490 -0.3352651096E+02 -0.3359768272E+02 0.75242E-03 0.96042E-02 181.2 181.2 24500 -0.3352658390E+02 -0.3359806205E+02 0.70116E-03 0.91353E-02 181.0 181.0 24510 -0.3352665790E+02 -0.3359839252E+02 0.67306E-03 0.86237E-02 180.8 180.8 24520 -0.3352673301E+02 -0.3359867878E+02 0.68421E-03 0.80987E-02 180.6 180.6 24530 -0.3352680903E+02 -0.3359886349E+02 0.69283E-03 0.75803E-02 180.3 180.3 24540 -0.3352688587E+02 -0.3359891313E+02 0.66403E-03 0.71009E-02 180.1 180.1 24550 -0.3352696344E+02 -0.3359889023E+02 0.62971E-03 0.67088E-02 179.9 179.9 24560 -0.3352704140E+02 -0.3359881603E+02 0.57486E-03 0.64455E-02 179.7 179.7 24570 -0.3352711954E+02 -0.3359877832E+02 0.56400E-03 0.63325E-02 179.5 179.5 24580 -0.3352719768E+02 -0.3359879344E+02 0.61685E-03 0.63710E-02 179.3 179.3 24590 -0.3352727533E+02 -0.3359875072E+02 0.65237E-03 0.65332E-02 179.0 179.0 24600 -0.3352735238E+02 -0.3359864071E+02 0.68360E-03 0.67946E-02 178.8 178.8 24610 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176.0 176.0 24740 -0.3352829093E+02 -0.3358974623E+02 0.29992E-02 0.86106E-02 175.8 175.8 24750 -0.3352835176E+02 -0.3359006583E+02 0.30881E-02 0.90267E-02 175.6 175.6 24760 -0.3352841152E+02 -0.3359058762E+02 0.27908E-02 0.96863E-02 175.4 175.4 24770 -0.3352847271E+02 -0.3359134736E+02 0.23377E-02 0.10469E-01 175.2 175.2 24780 -0.3352853387E+02 -0.3359216890E+02 0.19338E-02 0.11046E-01 175.0 175.0 24790 -0.3352859630E+02 -0.3359336916E+02 0.19476E-02 0.11271E-01 174.8 174.8 24800 -0.3352865763E+02 -0.3359418769E+02 0.16800E-02 0.11042E-01 174.6 174.6 24810 -0.3352872102E+02 -0.3359457722E+02 0.13330E-02 0.10324E-01 174.3 174.3 24820 -0.3352878558E+02 -0.3359484728E+02 0.11570E-02 0.92925E-02 174.1 174.1 24830 -0.3352885162E+02 -0.3359500054E+02 0.10253E-02 0.81947E-02 173.9 173.9 24840 -0.3352891909E+02 -0.3359511878E+02 0.91816E-03 0.72178E-02 173.7 173.7 24850 -0.3352898815E+02 -0.3359527256E+02 0.86115E-03 0.64363E-02 173.5 173.5 24860 -0.3352905828E+02 -0.3359541233E+02 0.75980E-03 0.59062E-02 173.3 173.3 24870 -0.3352912963E+02 -0.3359567801E+02 0.68674E-03 0.56825E-02 173.1 173.1 24880 -0.3352920181E+02 -0.3359609463E+02 0.63620E-03 0.57722E-02 172.9 172.9 24890 -0.3352927451E+02 -0.3359665381E+02 0.62654E-03 0.61228E-02 172.7 172.7 24900 -0.3352934744E+02 -0.3359723185E+02 0.60725E-03 0.66494E-02 172.5 172.5 24910 -0.3352942049E+02 -0.3359774766E+02 0.60086E-03 0.72323E-02 172.2 172.2 24920 -0.3352949335E+02 -0.3359811333E+02 0.59105E-03 0.77741E-02 172.0 172.0 24930 -0.3352956606E+02 -0.3359833155E+02 0.61795E-03 0.82012E-02 171.8 171.8 24940 -0.3352963832E+02 -0.3359834115E+02 0.62919E-03 0.84686E-02 171.6 171.6 24950 -0.3352971020E+02 -0.3359821237E+02 0.64230E-03 0.86022E-02 171.4 171.4 24960 -0.3352978173E+02 -0.3359800424E+02 0.66592E-03 0.86370E-02 171.2 171.2 24970 -0.3352985268E+02 -0.3359769403E+02 0.64920E-03 0.85937E-02 171.0 171.0 24980 -0.3352992326E+02 -0.3359739652E+02 0.65896E-03 0.85208E-02 170.8 170.8 24990 -0.3352999335E+02 -0.3359710470E+02 0.65475E-03 0.84593E-02 170.6 170.6 25000 -0.3353006275E+02 -0.3359683949E+02 0.66804E-03 0.84004E-02 170.4 170.4 25010 -0.3353013174E+02 -0.3359664532E+02 0.77523E-03 0.83340E-02 170.2 170.2 25020 -0.3353020011E+02 -0.3359644342E+02 0.90576E-03 0.82708E-02 170.0 170.0 25030 -0.3353026807E+02 -0.3359614897E+02 0.96548E-03 0.82234E-02 169.8 169.8 25040 -0.3353033500E+02 -0.3359581366E+02 0.97602E-03 0.81922E-02 169.6 169.6 25050 -0.3353040162E+02 -0.3359550139E+02 0.10301E-02 0.81634E-02 169.4 169.4 25060 -0.3353046709E+02 -0.3359510493E+02 0.10197E-02 0.81257E-02 169.1 169.1 25070 -0.3353053183E+02 -0.3359488482E+02 0.12198E-02 0.80871E-02 168.9 168.9 25080 -0.3353059629E+02 -0.3359458875E+02 0.13894E-02 0.80890E-02 168.7 168.7 25090 -0.3353065863E+02 -0.3359437241E+02 0.15385E-02 0.82123E-02 168.5 168.5 25100 -0.3353072184E+02 -0.3359462652E+02 0.20918E-02 0.84879E-02 168.3 168.3 25110 -0.3353078378E+02 -0.3359470816E+02 0.22868E-02 0.89393E-02 168.1 168.1 25120 -0.3353084547E+02 -0.3359498922E+02 0.23848E-02 0.94915E-02 167.9 167.9 25130 -0.3353090768E+02 -0.3359545317E+02 0.25230E-02 0.98980E-02 167.7 167.7 25140 -0.3353096904E+02 -0.3359576429E+02 0.25047E-02 0.99433E-02 167.5 167.5 25150 -0.3353103273E+02 -0.3359638033E+02 0.28345E-02 0.95780E-02 167.3 167.3 25160 -0.3353109601E+02 -0.3359648348E+02 0.26280E-02 0.88878E-02 167.1 167.1 25170 -0.3353116165E+02 -0.3359654959E+02 0.23382E-02 0.80530E-02 166.9 166.9 25180 -0.3353122885E+02 -0.3359686308E+02 0.22441E-02 0.72221E-02 166.7 166.7 25190 -0.3353129670E+02 -0.3359714480E+02 0.20226E-02 0.64942E-02 166.5 166.5 25200 -0.3353136599E+02 -0.3359720141E+02 0.15864E-02 0.59388E-02 166.3 166.3 25210 -0.3353143723E+02 -0.3359775075E+02 0.16047E-02 0.55775E-02 166.1 166.1 25220 -0.3353150786E+02 -0.3359809579E+02 0.13889E-02 0.53815E-02 165.9 165.9 25230 -0.3353157971E+02 -0.3359830721E+02 0.11089E-02 0.53317E-02 165.7 165.7 25240 -0.3353165203E+02 -0.3359841876E+02 0.87041E-03 0.53805E-02 165.5 165.5 25250 -0.3353172459E+02 -0.3359855739E+02 0.79454E-03 0.54958E-02 165.3 165.3 25260 -0.3353179701E+02 -0.3359871420E+02 0.80467E-03 0.57052E-02 165.1 165.1 25270 -0.3353186899E+02 -0.3359882539E+02 0.80899E-03 0.60228E-02 164.9 164.9 25280 -0.3353194046E+02 -0.3359881449E+02 0.75889E-03 0.64362E-02 164.7 164.7 25290 -0.3353201134E+02 -0.3359874246E+02 0.71331E-03 0.69490E-02 164.5 164.5 25300 -0.3353208150E+02 -0.3359862972E+02 0.70442E-03 0.75313E-02 164.3 164.3 25310 -0.3353215082E+02 -0.3359842993E+02 0.73875E-03 0.80890E-02 164.1 164.1 25320 -0.3353221916E+02 -0.3359804828E+02 0.75063E-03 0.85421E-02 163.9 163.9 25330 -0.3353228657E+02 -0.3359743805E+02 0.72833E-03 0.88034E-02 163.7 163.7 25340 -0.3353235306E+02 -0.3359661965E+02 0.69328E-03 0.88249E-02 163.5 163.5 25350 -0.3353241864E+02 -0.3359568651E+02 0.68002E-03 0.86390E-02 163.3 163.3 25360 -0.3353248329E+02 -0.3359475839E+02 0.69285E-03 0.83620E-02 163.1 163.1 25370 -0.3353254714E+02 -0.3359396673E+02 0.70886E-03 0.81715E-02 162.9 162.9 25380 -0.3353261002E+02 -0.3359340369E+02 0.67646E-03 0.82385E-02 162.7 162.7 25390 -0.3353267210E+02 -0.3359322283E+02 0.65906E-03 0.86664E-02 162.5 162.5 25400 -0.3353273341E+02 -0.3359345623E+02 0.66932E-03 0.94578E-02 162.3 162.3 25410 -0.3353279390E+02 -0.3359406242E+02 0.72190E-03 0.10488E-01 162.1 162.1 25420 -0.3353285402E+02 -0.3359495594E+02 0.85729E-03 0.11507E-01 161.9 161.9 25430 -0.3353291363E+02 -0.3359582575E+02 0.92756E-03 0.12189E-01 161.7 161.7 25440 -0.3353297306E+02 -0.3359652897E+02 0.95421E-03 0.12245E-01 161.5 161.5 25450 -0.3353303247E+02 -0.3359691517E+02 0.89326E-03 0.11594E-01 161.4 161.4 25460 -0.3353309256E+02 -0.3359710809E+02 0.87324E-03 0.10408E-01 161.2 161.2 25470 -0.3353315372E+02 -0.3359717321E+02 0.93039E-03 0.89826E-02 161.0 161.0 25480 -0.3353321656E+02 -0.3359710745E+02 0.10088E-02 0.75833E-02 160.8 160.8 25490 -0.3353328004E+02 -0.3359683904E+02 0.94625E-03 0.63778E-02 160.6 160.6 25500 -0.3353334499E+02 -0.3359666506E+02 0.10313E-02 0.54051E-02 160.4 160.4 25510 -0.3353341058E+02 -0.3359647307E+02 0.11084E-02 0.47103E-02 160.2 160.2 25520 -0.3353347664E+02 -0.3359642734E+02 0.12855E-02 0.43107E-02 160.0 160.0 25530 -0.3353354299E+02 -0.3359659274E+02 0.16774E-02 0.41548E-02 159.8 159.8 25540 -0.3353361042E+02 -0.3359680456E+02 0.21226E-02 0.42227E-02 159.6 159.6 25550 -0.3353367774E+02 -0.3359665927E+02 0.21193E-02 0.44668E-02 159.4 159.4 25560 -0.3353374376E+02 -0.3359632415E+02 0.17795E-02 0.48320E-02 159.2 159.2 25570 -0.3353381044E+02 -0.3359660746E+02 0.19920E-02 0.52993E-02 159.0 159.0 25580 -0.3353387676E+02 -0.3359701150E+02 0.23626E-02 0.58059E-02 158.8 158.8 25590 -0.3353394254E+02 -0.3359727926E+02 0.25871E-02 0.63028E-02 158.6 158.6 25600 -0.3353400837E+02 -0.3359743699E+02 0.26238E-02 0.67693E-02 158.5 158.5 25610 -0.3353407329E+02 -0.3359734469E+02 0.22836E-02 0.72559E-02 158.3 158.3 25620 -0.3353413858E+02 -0.3359743510E+02 0.20568E-02 0.77649E-02 158.1 158.1 25630 -0.3353420329E+02 -0.3359754283E+02 0.18719E-02 0.82090E-02 157.9 157.9 25640 -0.3353426784E+02 -0.3359767733E+02 0.18065E-02 0.84943E-02 157.7 157.7 25650 -0.3353433178E+02 -0.3359768221E+02 0.17140E-02 0.85522E-02 157.5 157.5 25660 -0.3353439485E+02 -0.3359711735E+02 0.12757E-02 0.83511E-02 157.3 157.3 25670 -0.3353445874E+02 -0.3359649845E+02 0.10239E-02 0.79540E-02 157.1 157.1 25680 -0.3353452245E+02 -0.3359610704E+02 0.10225E-02 0.75254E-02 156.9 156.9 25690 -0.3353458543E+02 -0.3359582372E+02 0.96079E-03 0.72602E-02 156.7 156.7 25700 -0.3353464878E+02 -0.3359576889E+02 0.92992E-03 0.72303E-02 156.5 156.5 25710 -0.3353471174E+02 -0.3359585575E+02 0.85952E-03 0.74228E-02 156.4 156.4 25720 -0.3353477470E+02 -0.3359599081E+02 0.73372E-03 0.77835E-02 156.2 156.2 25730 -0.3353483769E+02 -0.3359621087E+02 0.66351E-03 0.82096E-02 156.0 156.0 25740 -0.3353490053E+02 -0.3359640960E+02 0.61833E-03 0.85800E-02 155.8 155.8 25750 -0.3353496337E+02 -0.3359658574E+02 0.63847E-03 0.87984E-02 155.6 155.6 25760 -0.3353502616E+02 -0.3359665196E+02 0.65608E-03 0.88114E-02 155.4 155.4 25770 -0.3353508893E+02 -0.3359655540E+02 0.61521E-03 0.86232E-02 155.2 155.2 25780 -0.3353515191E+02 -0.3359636994E+02 0.54682E-03 0.83036E-02 155.0 155.0 25790 -0.3353521523E+02 -0.3359622643E+02 0.52211E-03 0.79404E-02 154.9 154.9 25800 -0.3353527874E+02 -0.3359613568E+02 0.49972E-03 0.76141E-02 154.7 154.7 25810 -0.3353534252E+02 -0.3359612065E+02 0.48720E-03 0.73630E-02 154.5 154.5 25820 -0.3353540646E+02 -0.3359616944E+02 0.48623E-03 0.71883E-02 154.3 154.3 25830 -0.3353547053E+02 -0.3359628628E+02 0.52347E-03 0.70779E-02 154.1 154.1 25840 -0.3353553472E+02 -0.3359644076E+02 0.58697E-03 0.70227E-02 153.9 153.9 25850 -0.3353559879E+02 -0.3359657929E+02 0.63988E-03 0.70090E-02 153.7 153.7 25860 -0.3353566292E+02 -0.3359670796E+02 0.71564E-03 0.70129E-02 153.5 153.5 25870 -0.3353572685E+02 -0.3359673635E+02 0.72779E-03 0.70264E-02 153.4 153.4 25880 -0.3353579054E+02 -0.3359670762E+02 0.71533E-03 0.70409E-02 153.2 153.2 25890 -0.3353585398E+02 -0.3359664847E+02 0.68534E-03 0.70724E-02 153.0 153.0 25900 -0.3353591692E+02 -0.3359661847E+02 0.64919E-03 0.71586E-02 152.8 152.8 25910 -0.3353597946E+02 -0.3359673184E+02 0.74341E-03 0.72887E-02 152.6 152.6 25920 -0.3353604173E+02 -0.3359687591E+02 0.86023E-03 0.74806E-02 152.4 152.4 25930 -0.3353610334E+02 -0.3359702308E+02 0.93178E-03 0.77439E-02 152.3 152.3 25940 -0.3353616431E+02 -0.3359725009E+02 0.10512E-02 0.80397E-02 152.1 152.1 25950 -0.3353622484E+02 -0.3359752027E+02 0.11764E-02 0.83581E-02 151.9 151.9 25960 -0.3353628473E+02 -0.3359790716E+02 0.14120E-02 0.86355E-02 151.7 151.7 25970 -0.3353634463E+02 -0.3359822818E+02 0.17589E-02 0.87000E-02 151.5 151.5 25980 -0.3353640431E+02 -0.3359816883E+02 0.19393E-02 0.84681E-02 151.3 151.3 25990 -0.3353646416E+02 -0.3359792525E+02 0.20116E-02 0.80254E-02 151.2 151.2 26000 -0.3353652425E+02 -0.3359755687E+02 0.19826E-02 0.74415E-02 151.0 151.0 26010 -0.3353658469E+02 -0.3359720204E+02 0.20770E-02 0.66861E-02 150.8 150.8 26020 -0.3353664622E+02 -0.3359704318E+02 0.24640E-02 0.58440E-02 150.6 150.6 26030 -0.3353670899E+02 -0.3359683485E+02 0.26612E-02 0.51121E-02 150.4 150.4 26040 -0.3353677213E+02 -0.3359651370E+02 0.24062E-02 0.46324E-02 150.2 150.2 26050 -0.3353683662E+02 -0.3359658802E+02 0.21841E-02 0.44758E-02 150.1 150.1 26060 -0.3353690151E+02 -0.3359686549E+02 0.19127E-02 0.45884E-02 149.9 149.9 26070 -0.3353696664E+02 -0.3359721493E+02 0.16452E-02 0.48531E-02 149.7 149.7 26080 -0.3353703240E+02 -0.3359778851E+02 0.16340E-02 0.51830E-02 149.5 149.5 26090 -0.3353709728E+02 -0.3359831646E+02 0.15663E-02 0.55793E-02 149.3 149.3 26100 -0.3353716160E+02 -0.3359846661E+02 0.11622E-02 0.60931E-02 149.2 149.2 26110 -0.3353722663E+02 -0.3359873138E+02 0.98994E-03 0.66921E-02 149.0 149.0 26120 -0.3353729096E+02 -0.3359913931E+02 0.10304E-02 0.73139E-02 148.8 148.8 26130 -0.3353735427E+02 -0.3359938073E+02 0.96907E-03 0.79130E-02 148.6 148.6 26140 -0.3353741763E+02 -0.3359955696E+02 0.91990E-03 0.84412E-02 148.4 148.4 26150 -0.3353748044E+02 -0.3359955925E+02 0.81904E-03 0.88038E-02 148.3 148.3 26160 -0.3353754326E+02 -0.3359947268E+02 0.79708E-03 0.88992E-02 148.1 148.1 26170 -0.3353760579E+02 -0.3359927057E+02 0.78581E-03 0.87304E-02 147.9 147.9 26180 -0.3353766846E+02 -0.3359897968E+02 0.77941E-03 0.83403E-02 147.7 147.7 26190 -0.3353773111E+02 -0.3359856399E+02 0.72299E-03 0.77932E-02 147.5 147.5 26200 -0.3353779419E+02 -0.3359812489E+02 0.68223E-03 0.71795E-02 147.4 147.4 26210 -0.3353785738E+02 -0.3359762996E+02 0.60393E-03 0.65695E-02 147.2 147.2 26220 -0.3353792093E+02 -0.3359717287E+02 0.55537E-03 0.60289E-02 147.0 147.0 26230 -0.3353798457E+02 -0.3359679165E+02 0.54009E-03 0.56078E-02 146.8 146.8 26240 -0.3353804817E+02 -0.3359648653E+02 0.52219E-03 0.53553E-02 146.6 146.6 26250 -0.3353811169E+02 -0.3359630988E+02 0.51888E-03 0.53139E-02 146.5 146.5 26260 -0.3353817477E+02 -0.3359619775E+02 0.47488E-03 0.54814E-02 146.3 146.3 26270 -0.3353823738E+02 -0.3359618280E+02 0.45416E-03 0.58300E-02 146.1 146.1 26280 -0.3353829936E+02 -0.3359626975E+02 0.49573E-03 0.63248E-02 145.9 145.9 26290 -0.3353836056E+02 -0.3359639234E+02 0.54845E-03 0.69421E-02 145.8 145.8 26300 -0.3353842087E+02 -0.3359651905E+02 0.59060E-03 0.76443E-02 145.6 145.6 26310 -0.3353848040E+02 -0.3359662513E+02 0.62665E-03 0.83535E-02 145.4 145.4 26320 -0.3353853905E+02 -0.3359665341E+02 0.64470E-03 0.89504E-02 145.2 145.2 26330 -0.3353859692E+02 -0.3359659746E+02 0.67667E-03 0.93206E-02 145.1 145.1 26340 -0.3353865414E+02 -0.3359641665E+02 0.74872E-03 0.93484E-02 144.9 144.9 26350 -0.3353871083E+02 -0.3359605642E+02 0.86488E-03 0.89776E-02 144.7 144.7 26360 -0.3353876728E+02 -0.3359548127E+02 0.96523E-03 0.82868E-02 144.5 144.5 26370 -0.3353882350E+02 -0.3359473840E+02 0.99527E-03 0.74420E-02 144.4 144.4 26380 -0.3353887970E+02 -0.3359393375E+02 0.93582E-03 0.66265E-02 144.2 144.2 26390 -0.3353893539E+02 -0.3359329538E+02 0.92509E-03 0.59663E-02 144.0 144.0 26400 -0.3353899133E+02 -0.3359291678E+02 0.10554E-02 0.55321E-02 143.8 143.8 26410 -0.3353904667E+02 -0.3359276224E+02 0.11874E-02 0.54361E-02 143.7 143.7 26420 -0.3353910175E+02 -0.3359300661E+02 0.13483E-02 0.58179E-02 143.5 143.5 26430 -0.3353915650E+02 -0.3359366663E+02 0.15518E-02 0.66494E-02 143.3 143.3 26440 -0.3353921055E+02 -0.3359461848E+02 0.17511E-02 0.77884E-02 143.1 143.1 26450 -0.3353926453E+02 -0.3359583352E+02 0.20524E-02 0.89880E-02 143.0 143.0 26460 -0.3353931892E+02 -0.3359690952E+02 0.21920E-02 0.99300E-02 142.8 142.8 26470 -0.3353937266E+02 -0.3359762635E+02 0.20426E-02 0.10333E-01 142.6 142.6 26480 -0.3353942717E+02 -0.3359830675E+02 0.20471E-02 0.10073E-01 142.5 142.5 26490 -0.3353948346E+02 -0.3359896891E+02 0.22871E-02 0.91897E-02 142.3 142.3 26500 -0.3353953992E+02 -0.3359904840E+02 0.21161E-02 0.79252E-02 142.1 142.1 26510 -0.3353959905E+02 -0.3359901663E+02 0.19106E-02 0.65991E-02 141.9 141.9 26520 -0.3353965981E+02 -0.3359902619E+02 0.17235E-02 0.54386E-02 141.8 141.8 26530 -0.3353972177E+02 -0.3359897531E+02 0.14001E-02 0.45806E-02 141.6 141.6 26540 -0.3353978601E+02 -0.3359927541E+02 0.13252E-02 0.40283E-02 141.4 141.4 26550 -0.3353985028E+02 -0.3359945458E+02 0.10562E-02 0.37342E-02 141.3 141.3 26560 -0.3353991652E+02 -0.3359987026E+02 0.98754E-03 0.36492E-02 141.1 141.1 26570 -0.3353998276E+02 -0.3360025510E+02 0.87717E-03 0.37050E-02 140.9 140.9 26580 -0.3354004978E+02 -0.3360060183E+02 0.77523E-03 0.38622E-02 140.7 140.7 26590 -0.3354011723E+02 -0.3360098408E+02 0.77084E-03 0.40813E-02 140.6 140.6 26600 -0.3354018440E+02 -0.3360117145E+02 0.69751E-03 0.43050E-02 140.4 140.4 26610 -0.3354025196E+02 -0.3360131589E+02 0.72931E-03 0.45054E-02 140.2 140.2 26620 -0.3354031857E+02 -0.3360118521E+02 0.62325E-03 0.46922E-02 140.1 140.1 26630 -0.3354038516E+02 -0.3360094891E+02 0.55530E-03 0.48738E-02 139.9 139.9 26640 -0.3354045085E+02 -0.3360065116E+02 0.53281E-03 0.50718E-02 139.7 139.7 26650 -0.3354051578E+02 -0.3360035383E+02 0.56107E-03 0.53380E-02 139.6 139.6 26660 -0.3354057958E+02 -0.3360004887E+02 0.57028E-03 0.57377E-02 139.4 139.4 26670 -0.3354064225E+02 -0.3359976883E+02 0.57610E-03 0.62974E-02 139.2 139.2 26680 -0.3354070377E+02 -0.3359955200E+02 0.62083E-03 0.70079E-02 139.0 139.0 26690 -0.3354076405E+02 -0.3359935744E+02 0.67748E-03 0.78290E-02 138.9 138.9 26700 -0.3354082325E+02 -0.3359913136E+02 0.75320E-03 0.86378E-02 138.7 138.7 26710 -0.3354088142E+02 -0.3359874093E+02 0.79010E-03 0.92595E-02 138.5 138.5 26720 -0.3354093843E+02 -0.3359809160E+02 0.76201E-03 0.95138E-02 138.4 138.4 26730 -0.3354099467E+02 -0.3359730664E+02 0.76926E-03 0.93517E-02 138.2 138.2 26740 -0.3354105016E+02 -0.3359645902E+02 0.76804E-03 0.88896E-02 138.0 138.0 26750 -0.3354110514E+02 -0.3359568273E+02 0.74019E-03 0.83278E-02 137.9 137.9 26760 -0.3354115994E+02 -0.3359517906E+02 0.74724E-03 0.78708E-02 137.7 137.7 26770 -0.3354121447E+02 -0.3359498629E+02 0.74544E-03 0.76495E-02 137.5 137.5 26780 -0.3354126907E+02 -0.3359512983E+02 0.77870E-03 0.76630E-02 137.4 137.4 26790 -0.3354132340E+02 -0.3359543062E+02 0.75911E-03 0.78133E-02 137.2 137.2 26800 -0.3354137767E+02 -0.3359586606E+02 0.80880E-03 0.79383E-02 137.0 137.0 26810 -0.3354143208E+02 -0.3359632381E+02 0.96507E-03 0.79017E-02 136.9 136.9 26820 -0.3354148671E+02 -0.3359659228E+02 0.10943E-02 0.76459E-02 136.7 136.7 26830 -0.3354154151E+02 -0.3359659388E+02 0.11116E-02 0.71945E-02 136.5 136.5 26840 -0.3354159670E+02 -0.3359643178E+02 0.10586E-02 0.66401E-02 136.4 136.4 26850 -0.3354165213E+02 -0.3359631467E+02 0.10815E-02 0.60875E-02 136.2 136.2 26860 -0.3354170822E+02 -0.3359635773E+02 0.12615E-02 0.56265E-02 136.1 136.1 26870 -0.3354176505E+02 -0.3359642239E+02 0.14302E-02 0.52952E-02 135.9 135.9 26880 -0.3354182177E+02 -0.3359632554E+02 0.13720E-02 0.50871E-02 135.7 135.7 26890 -0.3354187888E+02 -0.3359635401E+02 0.13356E-02 0.50180E-02 135.6 135.6 26900 -0.3354193640E+02 -0.3359663643E+02 0.15053E-02 0.50436E-02 135.4 135.4 26910 -0.3354199415E+02 -0.3359693614E+02 0.16896E-02 0.51136E-02 135.2 135.2 26920 -0.3354205206E+02 -0.3359717692E+02 0.17390E-02 0.52609E-02 135.1 135.1 26930 -0.3354211028E+02 -0.3359736632E+02 0.17068E-02 0.54188E-02 134.9 134.9 26940 -0.3354216849E+02 -0.3359745884E+02 0.16533E-02 0.54825E-02 134.7 134.7 26950 -0.3354222698E+02 -0.3359751781E+02 0.15953E-02 0.55020E-02 134.6 134.6 26960 -0.3354228532E+02 -0.3359745197E+02 0.14083E-02 0.55330E-02 134.4 134.4 26970 -0.3354234399E+02 -0.3359756419E+02 0.13843E-02 0.56033E-02 134.3 134.3 26980 -0.3354240261E+02 -0.3359779280E+02 0.14227E-02 0.57320E-02 134.1 134.1 26990 -0.3354246067E+02 -0.3359786384E+02 0.12467E-02 0.59387E-02 133.9 133.9 27000 -0.3354251910E+02 -0.3359801209E+02 0.11023E-02 0.62375E-02 133.8 133.8 27010 -0.3354257714E+02 -0.3359821595E+02 0.10077E-02 0.65812E-02 133.6 133.6 27020 -0.3354263522E+02 -0.3359855540E+02 0.10362E-02 0.69382E-02 133.4 133.4 27030 -0.3354269315E+02 -0.3359885699E+02 0.10433E-02 0.72460E-02 133.3 133.3 27040 -0.3354275062E+02 -0.3359891669E+02 0.91883E-03 0.73955E-02 133.1 133.1 27050 -0.3354280832E+02 -0.3359882009E+02 0.77800E-03 0.73696E-02 133.0 133.0 27060 -0.3354286621E+02 -0.3359877193E+02 0.76519E-03 0.72143E-02 132.8 132.8 27070 -0.3354292400E+02 -0.3359869687E+02 0.75424E-03 0.69804E-02 132.6 132.6 27080 -0.3354298203E+02 -0.3359861789E+02 0.73873E-03 0.67173E-02 132.5 132.5 27090 -0.3354304016E+02 -0.3359854805E+02 0.69955E-03 0.64790E-02 132.3 132.3 27100 -0.3354309856E+02 -0.3359855667E+02 0.67685E-03 0.63101E-02 132.2 132.2 27110 -0.3354315716E+02 -0.3359864353E+02 0.64806E-03 0.62409E-02 132.0 132.0 27120 -0.3354321583E+02 -0.3359877112E+02 0.58732E-03 0.62634E-02 131.8 131.8 27130 -0.3354327471E+02 -0.3359899845E+02 0.56581E-03 0.63632E-02 131.7 131.7 27140 -0.3354333371E+02 -0.3359933820E+02 0.61286E-03 0.65110E-02 131.5 131.5 27150 -0.3354339285E+02 -0.3359968722E+02 0.64986E-03 0.66708E-02 131.4 131.4 27160 -0.3354345194E+02 -0.3359995927E+02 0.61140E-03 0.68113E-02 131.2 131.2 27170 -0.3354351121E+02 -0.3360019574E+02 0.58738E-03 0.68747E-02 131.0 131.0 27180 -0.3354357056E+02 -0.3360037995E+02 0.61669E-03 0.68050E-02 130.9 130.9 27190 -0.3354363020E+02 -0.3360047392E+02 0.69609E-03 0.65811E-02 130.7 130.7 27200 -0.3354368984E+02 -0.3360033422E+02 0.67062E-03 0.62334E-02 130.6 130.6 27210 -0.3354374965E+02 -0.3360005508E+02 0.60243E-03 0.58119E-02 130.4 130.4 27220 -0.3354380947E+02 -0.3359976632E+02 0.57849E-03 0.53840E-02 130.3 130.3 27230 -0.3354386957E+02 -0.3359957300E+02 0.67372E-03 0.50086E-02 130.1 130.1 27240 -0.3354392957E+02 -0.3359939413E+02 0.76038E-03 0.47496E-02 129.9 129.9 27250 -0.3354398935E+02 -0.3359922072E+02 0.75808E-03 0.46709E-02 129.8 129.8 27260 -0.3354404876E+02 -0.3359918577E+02 0.79595E-03 0.47657E-02 129.6 129.6 27270 -0.3354410794E+02 -0.3359931808E+02 0.95699E-03 0.49985E-02 129.5 129.5 27280 -0.3354416664E+02 -0.3359937748E+02 0.10073E-02 0.53596E-02 129.3 129.3 27290 -0.3354422453E+02 -0.3359943412E+02 0.10086E-02 0.58159E-02 129.2 129.2 27300 -0.3354428207E+02 -0.3359956436E+02 0.11321E-02 0.62682E-02 129.0 129.0 27310 -0.3354433911E+02 -0.3359950069E+02 0.12285E-02 0.65751E-02 128.8 128.8 27320 -0.3354439533E+02 -0.3359911423E+02 0.12358E-02 0.66176E-02 128.7 128.7 27330 -0.3354445103E+02 -0.3359863040E+02 0.13646E-02 0.63948E-02 128.5 128.5 27340 -0.3354450644E+02 -0.3359804253E+02 0.15076E-02 0.60223E-02 128.4 128.4 27350 -0.3354456144E+02 -0.3359747645E+02 0.16652E-02 0.56163E-02 128.2 128.2 27360 -0.3354461662E+02 -0.3359691842E+02 0.17311E-02 0.52697E-02 128.1 128.1 27370 -0.3354467049E+02 -0.3359622312E+02 0.14452E-02 0.50910E-02 127.9 127.9 27380 -0.3354472524E+02 -0.3359614107E+02 0.15079E-02 0.51708E-02 127.8 127.8 27390 -0.3354477881E+02 -0.3359628769E+02 0.15079E-02 0.55487E-02 127.6 127.6 27400 -0.3354483271E+02 -0.3359676840E+02 0.15415E-02 0.62307E-02 127.5 127.5 27410 -0.3354488560E+02 -0.3359727567E+02 0.13867E-02 0.71176E-02 127.3 127.3 27420 -0.3354493906E+02 -0.3359803658E+02 0.14361E-02 0.79995E-02 127.1 127.1 27430 -0.3354499199E+02 -0.3359880366E+02 0.15319E-02 0.86646E-02 127.0 127.0 27440 -0.3354504460E+02 -0.3359922563E+02 0.14084E-02 0.89534E-02 126.8 126.8 27450 -0.3354509771E+02 -0.3359940882E+02 0.12511E-02 0.87894E-02 126.7 126.7 27460 -0.3354515093E+02 -0.3359931180E+02 0.10673E-02 0.81735E-02 126.5 126.5 27470 -0.3354520511E+02 -0.3359901541E+02 0.94266E-03 0.72197E-02 126.4 126.4 27480 -0.3354525967E+02 -0.3359856349E+02 0.83674E-03 0.61074E-02 126.2 126.2 27490 -0.3354531518E+02 -0.3359798927E+02 0.69193E-03 0.50378E-02 126.1 126.1 27500 -0.3354537164E+02 -0.3359759093E+02 0.65288E-03 0.41882E-02 125.9 125.9 27510 -0.3354542859E+02 -0.3359732749E+02 0.61004E-03 0.36138E-02 125.8 125.8 27520 -0.3354548601E+02 -0.3359720453E+02 0.55933E-03 0.33122E-02 125.6 125.6 27530 -0.3354554370E+02 -0.3359723517E+02 0.52108E-03 0.32596E-02 125.5 125.5 27540 -0.3354560153E+02 -0.3359739872E+02 0.50041E-03 0.34258E-02 125.3 125.3 27550 -0.3354565917E+02 -0.3359766908E+02 0.49879E-03 0.37842E-02 125.2 125.2 27560 -0.3354571661E+02 -0.3359799917E+02 0.52523E-03 0.42859E-02 125.0 125.0 27570 -0.3354577349E+02 -0.3359829135E+02 0.53776E-03 0.48793E-02 124.9 124.9 27580 -0.3354582985E+02 -0.3359856413E+02 0.55318E-03 0.55626E-02 124.7 124.7 27590 -0.3354588551E+02 -0.3359878006E+02 0.55634E-03 0.62944E-02 124.6 124.6 27600 -0.3354594062E+02 -0.3359896159E+02 0.61019E-03 0.69937E-02 124.4 124.4 27610 -0.3354599499E+02 -0.3359903931E+02 0.65688E-03 0.75902E-02 124.3 124.3 27620 -0.3354604876E+02 -0.3359898907E+02 0.69056E-03 0.79978E-02 124.1 124.1 27630 -0.3354610199E+02 -0.3359882885E+02 0.72558E-03 0.81629E-02 124.0 124.0 27640 -0.3354615492E+02 -0.3359856614E+02 0.76804E-03 0.80568E-02 123.8 123.8 27650 -0.3354620754E+02 -0.3359810216E+02 0.75150E-03 0.76523E-02 123.7 123.7 27660 -0.3354625980E+02 -0.3359747654E+02 0.67928E-03 0.70237E-02 123.5 123.5 27670 -0.3354631231E+02 -0.3359692847E+02 0.68662E-03 0.63389E-02 123.4 123.4 27680 -0.3354636474E+02 -0.3359642520E+02 0.65294E-03 0.57411E-02 123.2 123.2 27690 -0.3354641714E+02 -0.3359610452E+02 0.62582E-03 0.53465E-02 123.1 123.1 27700 -0.3354646956E+02 -0.3359610409E+02 0.65661E-03 0.52586E-02 122.9 122.9 27710 -0.3354652183E+02 -0.3359645834E+02 0.74314E-03 0.55143E-02 122.8 122.8 27720 -0.3354657425E+02 -0.3359709348E+02 0.87131E-03 0.60446E-02 122.6 122.6 27730 -0.3354662631E+02 -0.3359774189E+02 0.87777E-03 0.66982E-02 122.5 122.5 27740 -0.3354667804E+02 -0.3359844202E+02 0.95006E-03 0.72682E-02 122.3 122.3 27750 -0.3354673001E+02 -0.3359905318E+02 0.10901E-02 0.75891E-02 122.2 122.2 27760 -0.3354678190E+02 -0.3359943845E+02 0.12025E-02 0.75841E-02 122.0 122.0 27770 -0.3354683408E+02 -0.3359944337E+02 0.12021E-02 0.71964E-02 121.9 121.9 27780 -0.3354688627E+02 -0.3359911205E+02 0.10933E-02 0.65020E-02 121.7 121.7 27790 -0.3354693927E+02 -0.3359883046E+02 0.11318E-02 0.57191E-02 121.6 121.6 27800 -0.3354699277E+02 -0.3359850323E+02 0.11341E-02 0.49964E-02 121.4 121.4 27810 -0.3354704677E+02 -0.3359829892E+02 0.11973E-02 0.44170E-02 121.3 121.3 27820 -0.3354710140E+02 -0.3359823524E+02 0.12718E-02 0.40541E-02 121.1 121.1 27830 -0.3354715608E+02 -0.3359827160E+02 0.12008E-02 0.39908E-02 121.0 121.0 27840 -0.3354721161E+02 -0.3359870424E+02 0.12590E-02 0.42320E-02 120.8 120.8 27850 -0.3354726683E+02 -0.3359922606E+02 0.12489E-02 0.46543E-02 120.7 120.7 27860 -0.3354732244E+02 -0.3359989953E+02 0.13343E-02 0.51405E-02 120.6 120.6 27870 -0.3354737846E+02 -0.3360067284E+02 0.15074E-02 0.56206E-02 120.4 120.4 27880 -0.3354743406E+02 -0.3360111410E+02 0.13954E-02 0.60007E-02 120.3 120.3 27890 -0.3354749024E+02 -0.3360140916E+02 0.13160E-02 0.61513E-02 120.1 120.1 27900 -0.3354754670E+02 -0.3360164007E+02 0.13652E-02 0.60455E-02 120.0 120.0 27910 -0.3354760300E+02 -0.3360156656E+02 0.12303E-02 0.57782E-02 119.8 119.8 27920 -0.3354766027E+02 -0.3360152637E+02 0.12296E-02 0.53983E-02 119.7 119.7 27930 -0.3354771722E+02 -0.3360123682E+02 0.10921E-02 0.49149E-02 119.5 119.5 27940 -0.3354777466E+02 -0.3360081240E+02 0.90219E-03 0.44199E-02 119.4 119.4 27950 -0.3354783248E+02 -0.3360057363E+02 0.82732E-03 0.40720E-02 119.3 119.3 27960 -0.3354789032E+02 -0.3360046375E+02 0.76151E-03 0.39238E-02 119.1 119.1 27970 -0.3354794826E+02 -0.3360047434E+02 0.76217E-03 0.39022E-02 119.0 119.0 27980 -0.3354800583E+02 -0.3360044302E+02 0.70365E-03 0.39756E-02 118.8 118.8 27990 -0.3354806326E+02 -0.3360042683E+02 0.65475E-03 0.41403E-02 118.7 118.7 28000 -0.3354812049E+02 -0.3360045930E+02 0.68798E-03 0.43554E-02 118.5 118.5 28010 -0.3354817714E+02 -0.3360044333E+02 0.72465E-03 0.45896E-02 118.4 118.4 28020 -0.3354823319E+02 -0.3360028382E+02 0.67927E-03 0.48384E-02 118.2 118.2 28030 -0.3354828873E+02 -0.3360004757E+02 0.64205E-03 0.50753E-02 118.1 118.1 28040 -0.3354834368E+02 -0.3359973610E+02 0.62865E-03 0.52740E-02 118.0 118.0 28050 -0.3354839771E+02 -0.3359929603E+02 0.57463E-03 0.54330E-02 117.8 117.8 28060 -0.3354845110E+02 -0.3359885964E+02 0.57623E-03 0.55782E-02 117.7 117.7 28070 -0.3354850360E+02 -0.3359851060E+02 0.62773E-03 0.57892E-02 117.5 117.5 28080 -0.3354855544E+02 -0.3359828891E+02 0.69918E-03 0.61332E-02 117.4 117.4 28090 -0.3354860633E+02 -0.3359808236E+02 0.67335E-03 0.66075E-02 117.2 117.2 28100 -0.3354865653E+02 -0.3359793589E+02 0.61888E-03 0.71651E-02 117.1 117.1 28110 -0.3354870612E+02 -0.3359792442E+02 0.63915E-03 0.77325E-02 117.0 117.0 28120 -0.3354875515E+02 -0.3359797900E+02 0.67982E-03 0.82334E-02 116.8 116.8 28130 -0.3354880362E+02 -0.3359802148E+02 0.69038E-03 0.85728E-02 116.7 116.7 28140 -0.3354885194E+02 -0.3359806554E+02 0.73147E-03 0.86525E-02 116.5 116.5 28150 -0.3354889993E+02 -0.3359797451E+02 0.70853E-03 0.84175E-02 116.4 116.4 28160 -0.3354894800E+02 -0.3359777650E+02 0.69378E-03 0.78609E-02 116.3 116.3 28170 -0.3354899634E+02 -0.3359750569E+02 0.71362E-03 0.70750E-02 116.1 116.1 28180 -0.3354904506E+02 -0.3359716234E+02 0.70188E-03 0.62190E-02 116.0 116.0 28190 -0.3354909425E+02 -0.3359681190E+02 0.65599E-03 0.54276E-02 115.8 115.8 28200 -0.3354914393E+02 -0.3359653670E+02 0.66014E-03 0.47401E-02 115.7 115.7 28210 -0.3354919405E+02 -0.3359631293E+02 0.67944E-03 0.41903E-02 115.6 115.6 28220 -0.3354924449E+02 -0.3359614606E+02 0.65935E-03 0.38331E-02 115.4 115.4 28230 -0.3354929509E+02 -0.3359610825E+02 0.65245E-03 0.36743E-02 115.3 115.3 28240 -0.3354934570E+02 -0.3359624281E+02 0.72226E-03 0.36910E-02 115.1 115.1 28250 -0.3354939667E+02 -0.3359657072E+02 0.88664E-03 0.38918E-02 115.0 115.0 28260 -0.3354944713E+02 -0.3359687727E+02 0.92908E-03 0.42639E-02 114.9 114.9 28270 -0.3354949761E+02 -0.3359727474E+02 0.98621E-03 0.47608E-02 114.7 114.7 28280 -0.3354954776E+02 -0.3359765815E+02 0.10019E-02 0.53170E-02 114.6 114.6 28290 -0.3354959754E+02 -0.3359807333E+02 0.10855E-02 0.58421E-02 114.4 114.4 28300 -0.3354964727E+02 -0.3359846318E+02 0.12406E-02 0.62553E-02 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0.98690E-03 0.61542E-02 112.5 112.5 28440 -0.3355035811E+02 -0.3360188492E+02 0.93252E-03 0.61773E-02 112.4 112.4 28450 -0.3355041154E+02 -0.3360227174E+02 0.88917E-03 0.60342E-02 112.3 112.3 28460 -0.3355046552E+02 -0.3360249295E+02 0.79983E-03 0.57582E-02 112.1 112.1 28470 -0.3355052005E+02 -0.3360256805E+02 0.71270E-03 0.53540E-02 112.0 112.0 28480 -0.3355057527E+02 -0.3360251978E+02 0.66364E-03 0.48410E-02 111.8 111.8 28490 -0.3355063104E+02 -0.3360235141E+02 0.62401E-03 0.42739E-02 111.7 111.7 28500 -0.3355068731E+02 -0.3360206067E+02 0.57525E-03 0.36906E-02 111.6 111.6 28510 -0.3355074422E+02 -0.3360174589E+02 0.55429E-03 0.31562E-02 111.4 111.4 28520 -0.3355080107E+02 -0.3360131226E+02 0.41817E-03 0.27193E-02 111.3 111.3 28530 -0.3355085855E+02 -0.3360101220E+02 0.40317E-03 0.23886E-02 111.2 111.2 28540 -0.3355091576E+02 -0.3360080448E+02 0.42522E-03 0.21850E-02 111.0 111.0 28550 -0.3355097276E+02 -0.3360066687E+02 0.40891E-03 0.21610E-02 110.9 110.9 28560 -0.3355102920E+02 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101.0 101.0 29330 -0.3355480504E+02 -0.3360058289E+02 0.72103E-03 0.36645E-02 100.9 100.9 29340 -0.3355485483E+02 -0.3360048137E+02 0.73623E-03 0.37927E-02 100.8 100.8 29350 -0.3355490440E+02 -0.3360033835E+02 0.81660E-03 0.38582E-02 100.7 100.7 29360 -0.3355495293E+02 -0.3359993622E+02 0.73121E-03 0.38654E-02 100.6 100.6 29370 -0.3355500139E+02 -0.3359958228E+02 0.74617E-03 0.38525E-02 100.4 100.4 29380 -0.3355504880E+02 -0.3359922951E+02 0.75915E-03 0.38776E-02 100.3 100.3 29390 -0.3355509593E+02 -0.3359903945E+02 0.82842E-03 0.40502E-02 100.2 100.2 29400 -0.3355514187E+02 -0.3359893744E+02 0.82018E-03 0.44437E-02 100.1 100.1 29410 -0.3355518768E+02 -0.3359913423E+02 0.95711E-03 0.50562E-02 99.9 99.9 29420 -0.3355523240E+02 -0.3359931704E+02 0.97439E-03 0.58281E-02 99.8 99.8 29430 -0.3355527669E+02 -0.3359951826E+02 0.97962E-03 0.66426E-02 99.7 99.7 29440 -0.3355532045E+02 -0.3359966892E+02 0.97571E-03 0.73542E-02 99.6 99.6 29450 -0.3355536380E+02 -0.3359967517E+02 0.96756E-03 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97.9 97.9 29590 -0.3355597871E+02 -0.3359865150E+02 0.63493E-03 0.47958E-02 97.8 97.8 29600 -0.3355602376E+02 -0.3359890398E+02 0.66127E-03 0.49220E-02 97.7 97.7 29610 -0.3355606880E+02 -0.3359905876E+02 0.63785E-03 0.49887E-02 97.6 97.6 29620 -0.3355611390E+02 -0.3359915953E+02 0.57737E-03 0.50258E-02 97.4 97.4 29630 -0.3355615918E+02 -0.3359928152E+02 0.55183E-03 0.50359E-02 97.3 97.3 29640 -0.3355620453E+02 -0.3359939655E+02 0.54201E-03 0.50099E-02 97.2 97.2 29650 -0.3355624992E+02 -0.3359952025E+02 0.52362E-03 0.49895E-02 97.1 97.1 29660 -0.3355629549E+02 -0.3359972850E+02 0.54308E-03 0.50042E-02 97.0 97.0 29670 -0.3355634120E+02 -0.3360000247E+02 0.57373E-03 0.50596E-02 96.9 96.9 29680 -0.3355638700E+02 -0.3360032550E+02 0.59379E-03 0.51551E-02 96.7 96.7 29690 -0.3355643300E+02 -0.3360072108E+02 0.61303E-03 0.52962E-02 96.6 96.6 29700 -0.3355647913E+02 -0.3360115955E+02 0.61310E-03 0.54599E-02 96.5 96.5 29710 -0.3355652550E+02 -0.3360162768E+02 0.62975E-03 0.55863E-02 96.4 96.4 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-0.3359810182E+02 -0.3360511982E+02 0.28483E-04 0.44741E-03 9.5 9.5 48850 -0.3359810968E+02 -0.3360511230E+02 0.29584E-04 0.44461E-03 9.5 9.5 48860 -0.3359811752E+02 -0.3360510116E+02 0.29829E-04 0.43917E-03 9.5 9.5 48870 -0.3359812534E+02 -0.3360508711E+02 0.31215E-04 0.42979E-03 9.5 9.5 48880 -0.3359813314E+02 -0.3360506859E+02 0.32697E-04 0.41602E-03 9.5 9.5 48890 -0.3359814092E+02 -0.3360504431E+02 0.32691E-04 0.39809E-03 9.5 9.5 48900 -0.3359814867E+02 -0.3360501376E+02 0.29171E-04 0.37736E-03 9.5 9.5 48910 -0.3359815641E+02 -0.3360498463E+02 0.26646E-04 0.35690E-03 9.5 9.5 48920 -0.3359816411E+02 -0.3360496180E+02 0.25963E-04 0.34096E-03 9.4 9.4 48930 -0.3359817180E+02 -0.3360495142E+02 0.27852E-04 0.33519E-03 9.4 9.4 48940 -0.3359817947E+02 -0.3360495507E+02 0.30495E-04 0.34339E-03 9.4 9.4 48950 -0.3359818711E+02 -0.3360497155E+02 0.32840E-04 0.36554E-03 9.4 9.4 48960 -0.3359819473E+02 -0.3360499848E+02 0.35923E-04 0.39844E-03 9.4 9.4 48970 -0.3359820233E+02 -0.3360502745E+02 0.37364E-04 0.43603E-03 9.4 9.4 48980 -0.3359820990E+02 -0.3360505181E+02 0.39919E-04 0.46878E-03 9.4 9.4 48990 -0.3359821744E+02 -0.3360506047E+02 0.40806E-04 0.48807E-03 9.4 9.4 49000 -0.3359822496E+02 -0.3360504994E+02 0.41597E-04 0.48838E-03 9.3 9.3 49010 -0.3359823245E+02 -0.3360501802E+02 0.39771E-04 0.46964E-03 9.3 9.3 49020 -0.3359823990E+02 -0.3360497228E+02 0.37542E-04 0.43675E-03 9.3 9.3 49030 -0.3359824733E+02 -0.3360492583E+02 0.38887E-04 0.39916E-03 9.3 9.3 49040 -0.3359825473E+02 -0.3360488445E+02 0.37710E-04 0.36888E-03 9.3 9.3 49050 -0.3359826211E+02 -0.3360486118E+02 0.38046E-04 0.35509E-03 9.3 9.3 49060 -0.3359826947E+02 -0.3360485986E+02 0.40077E-04 0.36202E-03 9.3 9.3 49070 -0.3359827679E+02 -0.3360487702E+02 0.39856E-04 0.39042E-03 9.3 9.3 49080 -0.3359828409E+02 -0.3360491459E+02 0.43460E-04 0.43647E-03 9.3 9.3 49090 -0.3359829136E+02 -0.3360496153E+02 0.49300E-04 0.49120E-03 9.2 9.2 49100 -0.3359829862E+02 -0.3360501008E+02 0.59075E-04 0.54530E-03 9.2 9.2 49110 -0.3359830585E+02 -0.3360504047E+02 0.62761E-04 0.58860E-03 9.2 9.2 49120 -0.3359831302E+02 -0.3360504573E+02 0.59680E-04 0.61317E-03 9.2 9.2 49130 -0.3359832019E+02 -0.3360503413E+02 0.61861E-04 0.61477E-03 9.2 9.2 49140 -0.3359832732E+02 -0.3360500327E+02 0.66193E-04 0.59423E-03 9.2 9.2 49150 -0.3359833443E+02 -0.3360495611E+02 0.70676E-04 0.55668E-03 9.2 9.2 49160 -0.3359834150E+02 -0.3360489507E+02 0.68977E-04 0.51051E-03 9.2 9.2 49170 -0.3359834855E+02 -0.3360483364E+02 0.65152E-04 0.46498E-03 9.2 9.2 49180 -0.3359835559E+02 -0.3360478439E+02 0.63489E-04 0.42865E-03 9.1 9.1 49190 -0.3359836259E+02 -0.3360474751E+02 0.60611E-04 0.40541E-03 9.1 9.1 49200 -0.3359836958E+02 -0.3360472949E+02 0.63617E-04 0.39513E-03 9.1 9.1 49210 -0.3359837654E+02 -0.3360473280E+02 0.75831E-04 0.39792E-03 9.1 9.1 49220 -0.3359838351E+02 -0.3360474564E+02 0.82747E-04 0.41732E-03 9.1 9.1 49230 -0.3359839039E+02 -0.3360476073E+02 0.73623E-04 0.45473E-03 9.1 9.1 49240 -0.3359839729E+02 -0.3360480827E+02 0.83644E-04 0.50572E-03 9.1 9.1 49250 -0.3359840418E+02 -0.3360486682E+02 0.99976E-04 0.56313E-03 9.1 9.1 49260 -0.3359841104E+02 -0.3360491097E+02 0.10584E-03 0.61762E-03 9.1 9.1 49270 -0.3359841784E+02 -0.3360493451E+02 0.10217E-03 0.65993E-03 9.0 9.0 49280 -0.3359842465E+02 -0.3360495140E+02 0.11084E-03 0.68197E-03 9.0 9.0 49290 -0.3359843145E+02 -0.3360494791E+02 0.12273E-03 0.67976E-03 9.0 9.0 49300 -0.3359843819E+02 -0.3360491776E+02 0.12972E-03 0.65480E-03 9.0 9.0 49310 -0.3359844497E+02 -0.3360487380E+02 0.13887E-03 0.61307E-03 9.0 9.0 49320 -0.3359845167E+02 -0.3360480342E+02 0.12859E-03 0.56285E-03 9.0 9.0 49330 -0.3359845840E+02 -0.3360473627E+02 0.12166E-03 0.51071E-03 9.0 9.0 49340 -0.3359846507E+02 -0.3360468378E+02 0.12141E-03 0.46559E-03 9.0 9.0 49350 -0.3359847180E+02 -0.3360466697E+02 0.13884E-03 0.43921E-03 9.0 9.0 49360 -0.3359847847E+02 -0.3360466273E+02 0.14367E-03 0.43829E-03 9.0 9.0 49370 -0.3359848516E+02 -0.3360468387E+02 0.15047E-03 0.46053E-03 8.9 8.9 49380 -0.3359849182E+02 -0.3360471283E+02 0.15176E-03 0.49518E-03 8.9 8.9 49390 -0.3359849849E+02 -0.3360475110E+02 0.15651E-03 0.53448E-03 8.9 8.9 49400 -0.3359850513E+02 -0.3360478882E+02 0.16045E-03 0.57243E-03 8.9 8.9 49410 -0.3359851179E+02 -0.3360482673E+02 0.17436E-03 0.59909E-03 8.9 8.9 49420 -0.3359851844E+02 -0.3360483404E+02 0.18008E-03 0.60169E-03 8.9 8.9 49430 -0.3359852506E+02 -0.3360480681E+02 0.17327E-03 0.58015E-03 8.9 8.9 49440 -0.3359853169E+02 -0.3360477205E+02 0.16854E-03 0.54722E-03 8.9 8.9 49450 -0.3359853828E+02 -0.3360474011E+02 0.16282E-03 0.51681E-03 8.9 8.9 49460 -0.3359854495E+02 -0.3360475129E+02 0.18710E-03 0.49863E-03 8.8 8.8 49470 -0.3359855160E+02 -0.3360477369E+02 0.20303E-03 0.49909E-03 8.8 8.8 49480 -0.3359855823E+02 -0.3360479201E+02 0.19195E-03 0.52032E-03 8.8 8.8 49490 -0.3359856485E+02 -0.3360481789E+02 0.16803E-03 0.55928E-03 8.8 8.8 49500 -0.3359857152E+02 -0.3360488495E+02 0.17187E-03 0.60872E-03 8.8 8.8 49510 -0.3359857822E+02 -0.3360496598E+02 0.19488E-03 0.64948E-03 8.8 8.8 49520 -0.3359858486E+02 -0.3360499608E+02 0.19168E-03 0.66190E-03 8.8 8.8 49530 -0.3359859153E+02 -0.3360500133E+02 0.19341E-03 0.64180E-03 8.8 8.8 49540 -0.3359859824E+02 -0.3360498493E+02 0.19461E-03 0.59845E-03 8.8 8.8 49550 -0.3359860487E+02 -0.3360491680E+02 0.16099E-03 0.53829E-03 8.7 8.7 49560 -0.3359861161E+02 -0.3360487568E+02 0.16548E-03 0.46823E-03 8.7 8.7 49570 -0.3359861836E+02 -0.3360484980E+02 0.18619E-03 0.39759E-03 8.7 8.7 49580 -0.3359862509E+02 -0.3360480265E+02 0.17183E-03 0.34137E-03 8.7 8.7 49590 -0.3359863181E+02 -0.3360474974E+02 0.13254E-03 0.30719E-03 8.7 8.7 49600 -0.3359863860E+02 -0.3360474774E+02 0.12559E-03 0.29359E-03 8.7 8.7 49610 -0.3359864541E+02 -0.3360478213E+02 0.13599E-03 0.29875E-03 8.7 8.7 49620 -0.3359865222E+02 -0.3360483091E+02 0.14256E-03 0.32073E-03 8.7 8.7 49630 -0.3359865903E+02 -0.3360488112E+02 0.13936E-03 0.35264E-03 8.7 8.7 49640 -0.3359866587E+02 -0.3360492771E+02 0.13122E-03 0.38485E-03 8.7 8.7 49650 -0.3359867269E+02 -0.3360496456E+02 0.11846E-03 0.41184E-03 8.6 8.6 49660 -0.3359867956E+02 -0.3360500732E+02 0.12026E-03 0.42948E-03 8.6 8.6 49670 -0.3359868644E+02 -0.3360504085E+02 0.12475E-03 0.43406E-03 8.6 8.6 49680 -0.3359869330E+02 -0.3360504796E+02 0.11740E-03 0.42370E-03 8.6 8.6 49690 -0.3359870019E+02 -0.3360503087E+02 0.10330E-03 0.39712E-03 8.6 8.6 49700 -0.3359870709E+02 -0.3360500237E+02 0.95990E-04 0.35454E-03 8.6 8.6 49710 -0.3359871402E+02 -0.3360497192E+02 0.94599E-04 0.30558E-03 8.6 8.6 49720 -0.3359872094E+02 -0.3360493821E+02 0.89352E-04 0.25933E-03 8.6 8.6 49730 -0.3359872789E+02 -0.3360491845E+02 0.89727E-04 0.22287E-03 8.6 8.6 49740 -0.3359873485E+02 -0.3360490647E+02 0.83588E-04 0.20199E-03 8.5 8.5 49750 -0.3359874181E+02 -0.3360490665E+02 0.71192E-04 0.20128E-03 8.5 8.5 49760 -0.3359874881E+02 -0.3360493585E+02 0.66865E-04 0.22257E-03 8.5 8.5 49770 -0.3359875579E+02 -0.3360498324E+02 0.63167E-04 0.26170E-03 8.5 8.5 49780 -0.3359876282E+02 -0.3360505779E+02 0.72949E-04 0.31368E-03 8.5 8.5 49790 -0.3359876983E+02 -0.3360513577E+02 0.77224E-04 0.37278E-03 8.5 8.5 49800 -0.3359877685E+02 -0.3360520097E+02 0.72639E-04 0.42721E-03 8.5 8.5 49810 -0.3359878386E+02 -0.3360524655E+02 0.64751E-04 0.46509E-03 8.5 8.5 49820 -0.3359879090E+02 -0.3360527468E+02 0.60851E-04 0.48162E-03 8.5 8.5 49830 -0.3359879795E+02 -0.3360528424E+02 0.61595E-04 0.47452E-03 8.5 8.5 49840 -0.3359880498E+02 -0.3360525967E+02 0.55329E-04 0.44071E-03 8.4 8.4 49850 -0.3359881203E+02 -0.3360521141E+02 0.48441E-04 0.38544E-03 8.4 8.4 49860 -0.3359881909E+02 -0.3360515898E+02 0.45548E-04 0.32374E-03 8.4 8.4 49870 -0.3359882616E+02 -0.3360511151E+02 0.42317E-04 0.26910E-03 8.4 8.4 49880 -0.3359883325E+02 -0.3360507920E+02 0.40706E-04 0.22950E-03 8.4 8.4 49890 -0.3359884034E+02 -0.3360506693E+02 0.39580E-04 0.21052E-03 8.4 8.4 49900 -0.3359884745E+02 -0.3360507692E+02 0.38736E-04 0.21414E-03 8.4 8.4 49910 -0.3359885454E+02 -0.3360509955E+02 0.33098E-04 0.23581E-03 8.4 8.4 49920 -0.3359886166E+02 -0.3360513705E+02 0.33616E-04 0.26672E-03 8.4 8.4 49930 -0.3359886879E+02 -0.3360518234E+02 0.39745E-04 0.29938E-03 8.4 8.4 49940 -0.3359887590E+02 -0.3360521638E+02 0.39885E-04 0.32650E-03 8.3 8.3 49950 -0.3359888302E+02 -0.3360523656E+02 0.39238E-04 0.34075E-03 8.3 8.3 49960 -0.3359889014E+02 -0.3360523916E+02 0.37797E-04 0.33845E-03 8.3 8.3 49970 -0.3359889726E+02 -0.3360522585E+02 0.34688E-04 0.32251E-03 8.3 8.3 49980 -0.3359890438E+02 -0.3360520631E+02 0.33967E-04 0.29850E-03 8.3 8.3 49990 -0.3359891151E+02 -0.3360518211E+02 0.32443E-04 0.27123E-03 8.3 8.3 50000 -0.3359891863E+02 -0.3360515767E+02 0.28926E-04 0.24641E-03 8.3 8.3 *** arived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Tue Aug 10 19:30:24 2010 <<< Elapsed time of simulation was 6.047 ps ============= summary of results ================= final position of ions: 1 B ( 0.99656 -1.23624 1.73261 ) - atomic mass= 11.009 2 B ( 0.70263 -0.73430 -3.70698 ) - atomic mass= 11.009 3 B ( -0.75329 0.72803 3.69196 ) - atomic mass= 11.009 4 B ( -1.63911 -2.00192 3.63838 ) - atomic mass= 11.009 5 B ( 2.15548 0.17253 -0.86244 ) - atomic mass= 11.009 6 B ( 0.38149 2.18215 1.36489 ) - atomic mass= 11.009 7 B ( -0.37610 -2.17140 -1.35384 ) - atomic mass= 11.009 8 B ( -1.42785 -3.38385 1.12040 ) - atomic mass= 11.009 9 B ( 1.65694 2.00123 -3.66108 ) - atomic mass= 11.009 10 B ( 1.46570 3.37565 -1.12278 ) - atomic mass= 11.009 11 B ( -0.98945 1.25741 -1.71812 ) - atomic mass= 11.009 12 B ( -2.17299 -0.18928 0.87699 ) - atomic mass= 11.009 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: 1 B ( -0.00003 0.00004 -0.00003 ) 2 B ( -0.00003 -0.00003 -0.00002 ) 3 B ( -0.00001 0.00001 0.00000 ) 4 B ( -0.00001 0.00000 -0.00002 ) 5 B ( -0.00004 -0.00002 -0.00003 ) 6 B ( -0.00002 0.00002 0.00001 ) 7 B ( 0.00004 -0.00003 0.00000 ) 8 B ( 0.00000 0.00002 0.00000 ) 9 B ( -0.00002 0.00002 0.00001 ) 10 B ( 0.00004 0.00003 0.00004 ) 11 B ( 0.00005 -0.00003 0.00000 ) 12 B ( 0.00002 -0.00003 0.00004 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360515767E+02 ( -0.28004E+01/ion) total orbital energy: -0.1505484013E+02 ( -0.83638E+00/electron) hartree energy : 0.1634070900E+03 ( 0.90782E+01/electron) exc-corr energy : -0.1268753672E+02 ( -0.70486E+00/electron) ion-ion energy : 0.1409689333E+03 ( 0.11747E+02/ion) Kinetic energy (elc) : 0.2892556333E-04 ( 0.16070E-05/elc) Kinetic energy (ion) : 0.2464072517E-03 ( 0.20534E-04/ion) thermostat energy (elc) : 0.5029128467E-02 ( 0.27940E-03/elc) thermostat energy (ion) : 0.9345738752E-03 ( 0.77881E-04/ion) final kinetic energy: 0.28926E-04 (psi) 0.24641E-03 (ion) 0.52244E-28 (c.o.m.) Temperature : 0.0 K (elc) Temperature : 577.8 K (ion) : 0.0 K (c.o.m.) Vaverage Eaverage : -0.3355994220E+02 -0.3352816827E+02 Vvariance Evariance: 0.6117482800E-02 0.1508587756E-01 Cv - f*kb/(2*nion) : 0.4821794596E-03 orbital energies: -0.2235834E+00 ( -6.084eV) -0.2295890E+00 ( -6.247eV) -0.2668444E+00 ( -7.261eV) -0.2900158E+00 ( -7.892eV) -0.3099133E+00 ( -8.433eV) -0.3123492E+00 ( -8.500eV) -0.3176520E+00 ( -8.644eV) -0.3442695E+00 ( -9.368eV) -0.3601589E+00 ( -9.801eV) -0.3747118E+00 ( -10.197eV) -0.3819111E+00 ( -10.392eV) -0.3923707E+00 ( -10.677eV) -0.4967381E+00 ( -13.517eV) -0.5164739E+00 ( -14.054eV) -0.5609425E+00 ( -15.264eV) -0.6087406E+00 ( -16.565eV) -0.7213169E+00 ( -19.628eV) -0.8198389E+00 ( -22.309eV) Total PSPW energy : -0.3360515767E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0005, 0.0002, -0.0001 ) spin down ( 0.0005, 0.0002, -0.0001 ) total ( 0.0005, 0.0002, -0.0001 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0027, 0.0034, -0.0035 ) == Crystal Dipole == mu = ( -0.1141, 0.1137, -0.1234 ) au |mu| = 0.2029 au, 0.5157 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0165, -0.0076, 0.0020 ) au |mu| = 0.0182 au, 0.0464 Debye output psi filename:./perm2/b12.anneal2.movecs output vpsi filename:./perm2/b12.anneal2.vmovecs ===== Calculating pair distribution function ==== frames used: 6000 natoms: 12 delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 MOTION filename: ./perm2/b12.anneal2.ion_motion g(r) filename: ./perm2/PAIR_DISTRIBUTION ===== Calculating radial distribution functions ==== frames used: 6000 natoms: 12 nkatoms: 1 atoms: B delr: 1.000000000000000E-002 volume: 8000.00000000000 a1: 20.000 0.000 0.000 a2: 0.000 20.000 0.000 a3: 0.000 0.000 20.000 maxbin: 999 MOTION filename: ./perm2/b12.anneal2.ion_motion creating gr filename:./perm2/BB.gr creating hist filename:./perm2/BB.hist ===== Calculating velocity auto correlation ==== frames used: 6000 natoms: 12 volume: 8000.00000000000 time interval (au) : 50.0000000000000 Max time (au) : 299950.000000000 frequency interval (cm-1): 4.59960796290239 Max frequency (cm-1) : 13798.8238887072 MOTION filename: ./perm2/b12.anneal2.ion_motion filename: ./perm2/VEL_CORRELATION s(k) filename: ./perm2/POWER_SPECTRUM ----------------- cputime in seconds prologue : 1.19476795296532 main loop : 9225.65034603973 epilogue : 2.08046793937683 total : 9228.92558193207 cputime/step: 0.184513006920795 Time spent doing total step FFTs : 0.852663E+03 0.170533E-01 dot products : 0.902748E+03 0.180550E-01 geodesic : 0.603366E+01 0.120673E-03 ffm_dgemm : 0.898561E+02 0.179712E-02 fmf_dgemm : 0.302569E+02 0.605138E-03 m_diagonalize : 0.898838E-04 0.179768E-08 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.660498E+02 0.132100E-02 local pseudopotentials : 0.542131E+04 0.108426E+00 non-local pseudopotentials : 0.847527E+03 0.169505E-01 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.132676E+02 0.265352E-03 phase factors : 0.800714E+00 0.160143E-04 masking and packing : 0.254711E+03 0.509422E-02 queue fft : 0.168823E+04 0.337646E-01 queue fft (serial) : 0.936812E+03 0.187362E-01 queue fft (message passing): 0.726742E+03 0.145348E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:30:26 2010 <<< Task times cpu: 8651.1s wall: 9228.9s NWChem Input Module ------------------- NWChem Geometry Optimization ---------------------------- B12 LDA/20Ry - constant temperature annealing example maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 1.0D-07 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = ------------------- Energy Minimization ------------------- Using diagonal initial Hessian -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 0.52735907 -0.65419140 0.91685866 2 B 5.0000 0.37181574 -0.38857739 -1.96164770 3 B 5.0000 -0.39862492 0.38525569 1.95369927 4 B 5.0000 -0.86738055 -1.05937213 1.92535019 5 B 5.0000 1.14062854 0.09129902 -0.45638238 6 B 5.0000 0.20187633 1.15474512 0.72226763 7 B 5.0000 -0.19902523 -1.14905331 -0.71642106 8 B 5.0000 -0.75558359 -1.79065782 0.59289063 9 B 5.0000 0.87681597 1.05900632 -1.93735992 10 B 5.0000 0.77561262 1.78631795 -0.59414898 11 B 5.0000 -0.52359544 0.66539101 -0.90919052 12 B 5.0000 -1.14989855 -0.10016304 0.46408419 Velocities ---------- No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 -0.00002791 0.00004214 -0.00002666 2 B 5.0000 -0.00003119 -0.00002745 -0.00002245 3 B 5.0000 -0.00000851 0.00001495 -0.00000094 4 B 5.0000 -0.00000761 -0.00000311 -0.00002466 5 B 5.0000 -0.00003651 -0.00002101 -0.00003466 6 B 5.0000 -0.00001684 0.00001637 0.00001406 7 B 5.0000 0.00003649 -0.00003401 0.00000381 8 B 5.0000 -0.00000369 0.00001920 0.00000055 9 B 5.0000 -0.00001691 0.00001888 0.00000765 10 B 5.0000 0.00004158 0.00003097 0.00003947 11 B 5.0000 0.00005251 -0.00003177 0.00000163 12 B 5.0000 0.00001859 -0.00002517 0.00004221 Atomic Mass ----------- B 11.009310 Effective nuclear repulsion energy (a.u.) 391.5803704107 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:30:26 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:30:27 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360517325E+02 -0.10079E-06 0.27373E-06 20 -0.3360517333E+02 -0.75941E-07 0.58513E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:30:29 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360517333E+02 ( -0.28004E+01/ion) total orbital energy: -0.1505528214E+02 ( -0.83640E+00/electron) hartree energy : 0.1634066420E+03 ( 0.90781E+01/electron) exc-corr energy : -0.1268746768E+02 ( -0.70486E+00/electron) ion-ion energy : 0.1409689333E+03 ( 0.11747E+02/ion) kinetic (planewave) : 0.2307738621E+02 ( 0.12821E+01/electron) V_local (planewave) : -0.3486626002E+03 ( -0.19370E+02/electron) V_nl (planewave) : 0.2919329670E+00 ( 0.16218E-01/electron) V_Coul (planewave) : 0.3268132841E+03 ( 0.18156E+02/electron) V_xc. (planewave) : -0.1657528519E+02 ( -0.92085E+00/electron) Virial Coefficient : -0.1652382467E+01 orbital energies: -0.2235912E+00 ( -6.084eV) -0.2296024E+00 ( -6.248eV) -0.2668580E+00 ( -7.262eV) -0.2900288E+00 ( -7.892eV) -0.3099240E+00 ( -8.434eV) -0.3123625E+00 ( -8.500eV) -0.3176639E+00 ( -8.644eV) -0.3442821E+00 ( -9.368eV) -0.3601661E+00 ( -9.801eV) -0.3747311E+00 ( -10.197eV) -0.3819209E+00 ( -10.393eV) -0.3923893E+00 ( -10.678eV) -0.4967445E+00 ( -13.517eV) -0.5164870E+00 ( -14.054eV) -0.5609548E+00 ( -15.264eV) -0.6087534E+00 ( -16.565eV) -0.7213308E+00 ( -19.629eV) -0.8198504E+00 ( -22.309eV) Total PSPW energy : -0.3360517333E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0004, 0.0002, -0.0001 ) spin down ( 0.0004, 0.0002, -0.0001 ) total ( 0.0004, 0.0002, -0.0001 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0027, 0.0034, -0.0035 ) == Crystal Dipole == mu = ( -0.1129, 0.1127, -0.1234 ) au |mu| = 0.2017 au, 0.5128 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0153, -0.0085, 0.0020 ) au |mu| = 0.0177 au, 0.0449 Debye Translation force removed: ( -0.00002 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 B ( 0.00076 -0.00052 -0.00280 ) 2 B ( 0.00349 0.00325 -0.00014 ) 3 B ( 0.00229 0.00580 0.00177 ) 4 B ( -0.00216 -0.00362 0.00328 ) 5 B ( 0.00004 -0.00057 -0.00119 ) 6 B ( -0.00067 -0.00103 0.00057 ) 7 B ( 0.00108 0.00073 -0.00333 ) 8 B ( -0.00238 -0.00225 0.00117 ) 9 B ( -0.00134 -0.00276 0.00179 ) 10 B ( -0.00078 0.00025 -0.00096 ) 11 B ( -0.00195 -0.00170 0.00310 ) 12 B ( 0.00164 0.00242 -0.00327 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.134222E-01 |F|/nion = 0.111851E-02 max|Fatom|= 0.648656E-02 ( 0.334eV/Angstrom) output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.815220E+00 main loop : 0.196571E+01 epilogue : 0.165233E+00 total : 0.294616E+01 cputime/step: 0.728041E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.447302E+00 0.165667E-01 dot products : 0.157643E+00 0.583864E-02 geodesic : 0.125893E+00 0.466269E-02 ffm_dgemm : 0.204397E-01 0.757024E-03 fmf_dgemm : 0.101284E+00 0.375125E-02 m_diagonalize : 0.109600E-02 0.405926E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.332675E-01 0.123213E-02 local pseudopotentials : 0.988076E-01 0.365954E-02 non-local pseudopotentials : 0.236892E+00 0.877378E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.464152E-02 0.171908E-03 phase factors : 0.309934E-04 0.114790E-05 masking and packing : 0.132343E+00 0.490161E-02 queue fft : 0.852801E+00 0.315852E-01 queue fft (serial) : 0.475236E+00 0.176013E-01 queue fft (message passing): 0.365328E+00 0.135307E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:30:29 2010 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -33.60517333 0.0D+00 0.00580 0.00224 0.00000 0.00000 11105.8 ok ok **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:30:29 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:30:30 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360536466E+02 -0.14929E-05 0.10373E-03 20 -0.3360536820E+02 -0.68721E-07 0.16577E-06 30 -0.3360536826E+02 -0.53228E-07 0.44241E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:30:33 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360536826E+02 ( -0.28004E+01/ion) total orbital energy: -0.1504953983E+02 ( -0.83609E+00/electron) hartree energy : 0.1633678889E+03 ( 0.90760E+01/electron) exc-corr energy : -0.1268428333E+02 ( -0.70468E+00/electron) ion-ion energy : 0.1409252514E+03 ( 0.11744E+02/ion) kinetic (planewave) : 0.2306344716E+02 ( 0.12813E+01/electron) V_local (planewave) : -0.3485732305E+03 ( -0.19365E+02/electron) V_nl (planewave) : 0.2955580536E+00 ( 0.16420E-01/electron) V_Coul (planewave) : 0.3267357779E+03 ( 0.18152E+02/electron) V_xc. (planewave) : -0.1657109242E+02 ( -0.92062E+00/electron) Virial Coefficient : -0.1652527774E+01 orbital energies: -0.2229243E+00 ( -6.066eV) -0.2300140E+00 ( -6.259eV) -0.2669659E+00 ( -7.265eV) -0.2897346E+00 ( -7.884eV) -0.3098073E+00 ( -8.430eV) -0.3127634E+00 ( -8.511eV) -0.3174551E+00 ( -8.638eV) -0.3440812E+00 ( -9.363eV) -0.3601915E+00 ( -9.801eV) -0.3747424E+00 ( -10.197eV) -0.3812722E+00 ( -10.375eV) -0.3920221E+00 ( -10.668eV) -0.4970782E+00 ( -13.526eV) -0.5160482E+00 ( -14.042eV) -0.5607647E+00 ( -15.259eV) -0.6087142E+00 ( -16.564eV) -0.7204519E+00 ( -19.605eV) -0.8197387E+00 ( -22.306eV) Total PSPW energy : -0.3360536826E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0001, 0.0001, 0.0001 ) spin down ( 0.0001, 0.0001, 0.0001 ) total ( 0.0001, 0.0001, 0.0001 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0032, 0.0002, -0.0024 ) == Crystal Dipole == mu = ( -0.1206, 0.0008, -0.0872 ) au |mu| = 0.1489 au, 0.3783 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0053, -0.0052, -0.0026 ) au |mu| = 0.0078 au, 0.0199 Debye output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.883297E+00 main loop : 0.339679E+01 epilogue : 0.171657E+00 total : 0.445174E+01 cputime/step: 0.707665E-01 ( 48 evalulations, 21 linesearches) Time spent doing total step FFTs : 0.821329E+00 0.171110E-01 dot products : 0.299394E+00 0.623738E-02 geodesic : 0.247708E+00 0.516059E-02 ffm_dgemm : 0.387345E-01 0.806968E-03 fmf_dgemm : 0.190418E+00 0.396705E-02 m_diagonalize : 0.201247E-02 0.419265E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.590394E-01 0.122999E-02 local pseudopotentials : 0.426602E-01 0.888755E-03 non-local pseudopotentials : 0.419814E+00 0.874613E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.700974E-02 0.146036E-03 phase factors : 0.288486E-04 0.601014E-06 masking and packing : 0.230046E+00 0.479263E-02 queue fft : 0.151430E+01 0.315479E-01 queue fft (serial) : 0.844376E+00 0.175912E-01 queue fft (message passing): 0.648080E+00 0.135017E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:30:34 2010 <<< Line search: step= 1.00 grad=-3.6D-04 hess= 1.7D-04 energy= -33.605368 mode=accept new step= 1.00 predicted energy= -33.605368 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 0.52816774 -0.65465576 0.91395758 2 B 5.0000 0.37563708 -0.38520991 -1.96175374 3 B 5.0000 -0.39632847 0.39146521 1.95553709 4 B 5.0000 -0.86968207 -1.06317023 1.92883191 5 B 5.0000 1.14068506 0.09077069 -0.45759377 6 B 5.0000 0.20103669 1.15371028 0.72282469 7 B 5.0000 -0.19775540 -1.14833769 -0.71989616 8 B 5.0000 -0.75799039 -1.79306983 0.59418590 9 B 5.0000 0.87541427 1.05606034 -1.93547957 10 B 5.0000 0.77466778 1.78661165 -0.59521573 11 B 5.0000 -0.52567227 0.66350091 -0.90597198 12 B 5.0000 -1.14818002 -0.09767567 0.46057377 Velocities ---------- No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 -0.00002791 0.00004214 -0.00002666 2 B 5.0000 -0.00003119 -0.00002745 -0.00002245 3 B 5.0000 -0.00000851 0.00001495 -0.00000094 4 B 5.0000 -0.00000761 -0.00000311 -0.00002466 5 B 5.0000 -0.00003651 -0.00002101 -0.00003466 6 B 5.0000 -0.00001684 0.00001637 0.00001406 7 B 5.0000 0.00003649 -0.00003401 0.00000381 8 B 5.0000 -0.00000369 0.00001920 0.00000055 9 B 5.0000 -0.00001691 0.00001888 0.00000765 10 B 5.0000 0.00004158 0.00003097 0.00003947 11 B 5.0000 0.00005251 -0.00003177 0.00000163 12 B 5.0000 0.00001859 -0.00002517 0.00004221 Atomic Mass ----------- B 11.009310 Effective nuclear repulsion energy (a.u.) 391.4590317317 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:30:34 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:30:35 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360536828E+02 -0.23529E-07 0.81445E-11 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:30:35 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360536828E+02 ( -0.28004E+01/ion) total orbital energy: -0.1504954029E+02 ( -0.83609E+00/electron) hartree energy : 0.1633678884E+03 ( 0.90760E+01/electron) exc-corr energy : -0.1268428304E+02 ( -0.70468E+00/electron) ion-ion energy : 0.1409252514E+03 ( 0.11744E+02/ion) kinetic (planewave) : 0.2306344850E+02 ( 0.12813E+01/electron) V_local (planewave) : -0.3485732294E+03 ( -0.19365E+02/electron) V_nl (planewave) : 0.2955558228E+00 ( 0.16420E-01/electron) V_Coul (planewave) : 0.3267357768E+03 ( 0.18152E+02/electron) V_xc. (planewave) : -0.1657109204E+02 ( -0.92062E+00/electron) Virial Coefficient : -0.1652527755E+01 orbital energies: -0.2229243E+00 ( -6.066eV) -0.2300140E+00 ( -6.259eV) -0.2669660E+00 ( -7.265eV) -0.2897346E+00 ( -7.884eV) -0.3098074E+00 ( -8.430eV) -0.3127634E+00 ( -8.511eV) -0.3174551E+00 ( -8.638eV) -0.3440813E+00 ( -9.363eV) -0.3601914E+00 ( -9.801eV) -0.3747424E+00 ( -10.197eV) -0.3812722E+00 ( -10.375eV) -0.3920222E+00 ( -10.668eV) -0.4970782E+00 ( -13.526eV) -0.5160483E+00 ( -14.042eV) -0.5607647E+00 ( -15.259eV) -0.6087142E+00 ( -16.564eV) -0.7204519E+00 ( -19.605eV) -0.8197386E+00 ( -22.306eV) Total PSPW energy : -0.3360536828E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0001, 0.0001, 0.0001 ) spin down ( 0.0001, 0.0001, 0.0001 ) total ( 0.0001, 0.0001, 0.0001 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0032, 0.0002, -0.0024 ) == Crystal Dipole == mu = ( -0.1206, 0.0008, -0.0872 ) au |mu| = 0.1488 au, 0.3783 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0053, -0.0052, -0.0026 ) au |mu| = 0.0079 au, 0.0200 Debye Translation force removed: ( -0.00001 0.00001 -0.00001) ============= Ion Gradients ================= Ion Forces: 1 B ( -0.00043 -0.00052 -0.00137 ) 2 B ( 0.00174 -0.00079 -0.00046 ) 3 B ( -0.00012 -0.00143 0.00170 ) 4 B ( -0.00001 0.00211 0.00180 ) 5 B ( 0.00038 -0.00030 -0.00131 ) 6 B ( 0.00029 0.00035 -0.00092 ) 7 B ( -0.00014 -0.00077 -0.00065 ) 8 B ( -0.00096 -0.00016 -0.00069 ) 9 B ( -0.00013 0.00116 0.00123 ) 10 B ( -0.00109 -0.00005 0.00010 ) 11 B ( -0.00068 -0.00066 0.00094 ) 12 B ( 0.00115 0.00107 -0.00036 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.572155E-02 |F|/nion = 0.476796E-03 max|Fatom|= 0.277046E-02 ( 0.142eV/Angstrom) output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.884740E+00 main loop : 0.463799E+00 epilogue : 0.171640E+00 total : 0.152018E+01 cputime/step: 0.115950E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.799930E-01 0.199983E-01 dot products : 0.579523E-01 0.144881E-01 geodesic : 0.899768E-02 0.224942E-02 ffm_dgemm : 0.204516E-02 0.511289E-03 fmf_dgemm : 0.766372E-02 0.191593E-02 m_diagonalize : 0.185726E-03 0.464315E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.492787E-02 0.123197E-02 local pseudopotentials : 0.106003E+00 0.265007E-01 non-local pseudopotentials : 0.722575E-01 0.180644E-01 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.184153E-02 0.460382E-03 phase factors : 0.300397E-04 0.750994E-05 masking and packing : 0.235781E-01 0.589452E-02 queue fft : 0.125827E+00 0.314568E-01 queue fft (serial) : 0.704826E-01 0.176207E-01 queue fft (message passing): 0.535369E-01 0.133842E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:30:35 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -33.60536828 -1.9D-04 0.00211 0.00095 0.00447 0.01173 11111.8 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:30:35 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:30:36 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360541559E+02 -0.39956E-06 0.22621E-04 20 -0.3360541641E+02 -0.89867E-07 0.25795E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:30:38 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360541641E+02 ( -0.28005E+01/ion) total orbital energy: -0.1504724964E+02 ( -0.83596E+00/electron) hartree energy : 0.1633508067E+03 ( 0.90750E+01/electron) exc-corr energy : -0.1268304932E+02 ( -0.70461E+00/electron) ion-ion energy : 0.1409062216E+03 ( 0.11742E+02/ion) kinetic (planewave) : 0.2305802521E+02 ( 0.12810E+01/electron) V_local (planewave) : -0.3485343527E+03 ( -0.19363E+02/electron) V_nl (planewave) : 0.2969321242E+00 ( 0.16496E-01/electron) V_Coul (planewave) : 0.3267016134E+03 ( 0.18150E+02/electron) V_xc. (planewave) : -0.1656946763E+02 ( -0.92053E+00/electron) Virial Coefficient : -0.1652581889E+01 orbital energies: -0.2225940E+00 ( -6.057eV) -0.2302064E+00 ( -6.264eV) -0.2670366E+00 ( -7.266eV) -0.2896861E+00 ( -7.883eV) -0.3097809E+00 ( -8.430eV) -0.3129091E+00 ( -8.515eV) -0.3173577E+00 ( -8.636eV) -0.3440587E+00 ( -9.362eV) -0.3601238E+00 ( -9.800eV) -0.3747509E+00 ( -10.198eV) -0.3809942E+00 ( -10.367eV) -0.3918381E+00 ( -10.663eV) -0.4971235E+00 ( -13.528eV) -0.5158685E+00 ( -14.038eV) -0.5607361E+00 ( -15.259eV) -0.6087183E+00 ( -16.564eV) -0.7201315E+00 ( -19.596eV) -0.8197104E+00 ( -22.306eV) Total PSPW energy : -0.3360541641E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0000, 0.0001, 0.0000 ) spin down ( 0.0000, 0.0001, 0.0000 ) total ( 0.0000, 0.0001, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0029, 0.0030, -0.0002 ) == Crystal Dipole == mu = ( -0.1068, 0.1043, -0.0075 ) au |mu| = 0.1495 au, 0.3799 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0010, -0.0047, -0.0016 ) au |mu| = 0.0050 au, 0.0128 Debye output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.878977E+00 main loop : 0.240195E+01 epilogue : 0.164058E+00 total : 0.344498E+01 cputime/step: 0.706456E-01 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.578212E+00 0.170062E-01 dot products : 0.192971E+00 0.567561E-02 geodesic : 0.174103E+00 0.512067E-02 ffm_dgemm : 0.275071E-01 0.809033E-03 fmf_dgemm : 0.135566E+00 0.398722E-02 m_diagonalize : 0.148343E-02 0.436302E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.418329E-01 0.123038E-02 local pseudopotentials : 0.426569E-01 0.125461E-02 non-local pseudopotentials : 0.278781E+00 0.819945E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.488949E-02 0.143808E-03 phase factors : 0.288486E-04 0.848490E-06 masking and packing : 0.166284E+00 0.489071E-02 queue fft : 0.107505E+01 0.316190E-01 queue fft (serial) : 0.598151E+00 0.175927E-01 queue fft (message passing): 0.461420E+00 0.135712E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:30:39 2010 <<< Line search: step= 1.00 grad=-7.7D-05 hess= 2.9D-05 energy= -33.605416 mode=downhill new step= 1.33 predicted energy= -33.605420 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 0.52773860 -0.65546705 0.91114591 2 B 5.0000 0.37952722 -0.38557467 -1.96243921 3 B 5.0000 -0.39605537 0.39106170 1.95858741 4 B 5.0000 -0.87034191 -1.06096808 1.93255003 5 B 5.0000 1.14131037 0.09026277 -0.45986406 6 B 5.0000 0.20107126 1.15402625 0.72151853 7 B 5.0000 -0.19744568 -1.14939031 -0.72178798 8 B 5.0000 -0.75996427 -1.79401685 0.59354584 9 B 5.0000 0.87484147 1.05699851 -1.93308459 10 B 5.0000 0.77259013 1.78666404 -0.59542074 11 B 5.0000 -0.52729536 0.66185445 -0.90373182 12 B 5.0000 -1.14597645 -0.09545074 0.45898068 Velocities ---------- No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 -0.00002791 0.00004214 -0.00002666 2 B 5.0000 -0.00003119 -0.00002745 -0.00002245 3 B 5.0000 -0.00000851 0.00001495 -0.00000094 4 B 5.0000 -0.00000761 -0.00000311 -0.00002466 5 B 5.0000 -0.00003651 -0.00002101 -0.00003466 6 B 5.0000 -0.00001684 0.00001637 0.00001406 7 B 5.0000 0.00003649 -0.00003401 0.00000381 8 B 5.0000 -0.00000369 0.00001920 0.00000055 9 B 5.0000 -0.00001691 0.00001888 0.00000765 10 B 5.0000 0.00004158 0.00003097 0.00003947 11 B 5.0000 0.00005251 -0.00003177 0.00000163 12 B 5.0000 0.00001859 -0.00002517 0.00004221 Atomic Mass ----------- B 11.009310 Effective nuclear repulsion energy (a.u.) 391.3889720630 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:30:39 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:30:40 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360541954E+02 -0.82732E-07 0.24405E-05 20 -0.3360541961E+02 -0.69478E-07 0.87643E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:30:41 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360541961E+02 ( -0.28005E+01/ion) total orbital energy: -0.1504647541E+02 ( -0.83592E+00/electron) hartree energy : 0.1633452667E+03 ( 0.90747E+01/electron) exc-corr energy : -0.1268265204E+02 ( -0.70459E+00/electron) ion-ion energy : 0.1409000299E+03 ( 0.11742E+02/ion) kinetic (planewave) : 0.2305630130E+02 ( 0.12809E+01/electron) V_local (planewave) : -0.3485217302E+03 ( -0.19362E+02/electron) V_nl (planewave) : 0.2973646516E+00 ( 0.16520E-01/electron) V_Coul (planewave) : 0.3266905334E+03 ( 0.18149E+02/electron) V_xc. (planewave) : -0.1656894461E+02 ( -0.92050E+00/electron) Virial Coefficient : -0.1652597102E+01 orbital energies: -0.2224855E+00 ( -6.054eV) -0.2302703E+00 ( -6.266eV) -0.2670584E+00 ( -7.267eV) -0.2896700E+00 ( -7.882eV) -0.3097720E+00 ( -8.429eV) -0.3129512E+00 ( -8.516eV) -0.3173304E+00 ( -8.635eV) -0.3440533E+00 ( -9.362eV) -0.3601003E+00 ( -9.799eV) -0.3747528E+00 ( -10.198eV) -0.3809037E+00 ( -10.365eV) -0.3917787E+00 ( -10.661eV) -0.4971358E+00 ( -13.528eV) -0.5158085E+00 ( -14.036eV) -0.5607260E+00 ( -15.258eV) -0.6087175E+00 ( -16.564eV) -0.7200254E+00 ( -19.593eV) -0.8196981E+00 ( -22.305eV) Total PSPW energy : -0.3360541961E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0000, 0.0001, 0.0000 ) spin down ( 0.0000, 0.0001, 0.0000 ) total ( 0.0000, 0.0001, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0029, 0.0030, -0.0002 ) == Crystal Dipole == mu = ( -0.1050, 0.1045, -0.0075 ) au |mu| = 0.1483 au, 0.3770 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0008, -0.0044, -0.0016 ) au |mu| = 0.0048 au, 0.0122 Debye Translation force removed: ( -0.00001 0.00000 0.00001) ============= Ion Gradients ================= Ion Forces: 1 B ( -0.00057 -0.00065 -0.00068 ) 2 B ( 0.00103 -0.00081 -0.00018 ) 3 B ( 0.00100 0.00021 -0.00033 ) 4 B ( -0.00002 -0.00021 -0.00126 ) 5 B ( 0.00042 -0.00016 -0.00083 ) 6 B ( -0.00052 -0.00063 0.00116 ) 7 B ( -0.00045 -0.00099 0.00013 ) 8 B ( -0.00060 0.00164 0.00109 ) 9 B ( -0.00018 0.00074 -0.00019 ) 10 B ( -0.00071 0.00077 0.00060 ) 11 B ( 0.00040 0.00001 -0.00058 ) 12 B ( 0.00019 0.00008 0.00108 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.422403E-02 |F|/nion = 0.352003E-03 max|Fatom|= 0.205598E-02 ( 0.106eV/Angstrom) output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.882826E+00 main loop : 0.197789E+01 epilogue : 0.172811E+00 total : 0.303353E+01 cputime/step: 0.760726E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.451292E+00 0.173574E-01 dot products : 0.192730E+00 0.741267E-02 geodesic : 0.129272E+00 0.497201E-02 ffm_dgemm : 0.210500E-01 0.809616E-03 fmf_dgemm : 0.992452E-01 0.381712E-02 m_diagonalize : 0.109290E-02 0.420346E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.320344E-01 0.123209E-02 local pseudopotentials : 0.106454E+00 0.409439E-02 non-local pseudopotentials : 0.255100E+00 0.981154E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.454472E-02 0.174797E-03 phase factors : 0.300407E-04 0.115541E-05 masking and packing : 0.127011E+00 0.488504E-02 queue fft : 0.824333E+00 0.317051E-01 queue fft (serial) : 0.458409E+00 0.176311E-01 queue fft (message passing): 0.354240E+00 0.136246E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:30:42 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -33.60541961 -5.1D-05 0.00164 0.00070 0.00322 0.00735 11118.3 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:30:42 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:30:43 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360544738E+02 -0.18726E-06 0.77878E-05 20 -0.3360544760E+02 -0.93210E-07 0.31698E-08 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:30:45 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360544760E+02 ( -0.28005E+01/ion) total orbital energy: -0.1504639492E+02 ( -0.83591E+00/electron) hartree energy : 0.1633403094E+03 ( 0.90745E+01/electron) exc-corr energy : -0.1268245962E+02 ( -0.70458E+00/electron) ion-ion energy : 0.1408950251E+03 ( 0.11741E+02/ion) kinetic (planewave) : 0.2305557363E+02 ( 0.12809E+01/electron) V_local (planewave) : -0.3485113176E+03 ( -0.19362E+02/electron) V_nl (planewave) : 0.2974215426E+00 ( 0.16523E-01/electron) V_Coul (planewave) : 0.3266806188E+03 ( 0.18149E+02/electron) V_xc. (planewave) : -0.1656869128E+02 ( -0.92048E+00/electron) Virial Coefficient : -0.1652614208E+01 orbital energies: -0.2224573E+00 ( -6.053eV) -0.2302500E+00 ( -6.265eV) -0.2671321E+00 ( -7.269eV) -0.2897588E+00 ( -7.885eV) -0.3098104E+00 ( -8.430eV) -0.3129027E+00 ( -8.515eV) -0.3172736E+00 ( -8.634eV) -0.3441028E+00 ( -9.364eV) -0.3600105E+00 ( -9.796eV) -0.3747910E+00 ( -10.199eV) -0.3808706E+00 ( -10.364eV) -0.3917528E+00 ( -10.660eV) -0.4970052E+00 ( -13.524eV) -0.5158329E+00 ( -14.037eV) -0.5607467E+00 ( -15.259eV) -0.6087572E+00 ( -16.565eV) -0.7200638E+00 ( -19.594eV) -0.8196792E+00 ( -22.305eV) Total PSPW energy : -0.3360544760E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( -0.0001, 0.0001, 0.0000 ) spin down ( -0.0001, 0.0001, 0.0000 ) total ( -0.0001, 0.0001, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0019, 0.0025, 0.0003 ) == Crystal Dipole == mu = ( -0.0672, 0.0877, 0.0109 ) au |mu| = 0.1111 au, 0.2823 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0019, -0.0036, -0.0005 ) au |mu| = 0.0041 au, 0.0105 Debye output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.884458E+00 main loop : 0.202970E+01 epilogue : 0.171976E+00 total : 0.308613E+01 cputime/step: 0.724891E-01 ( 28 evalulations, 12 linesearches) Time spent doing total step FFTs : 0.485569E+00 0.173417E-01 dot products : 0.181156E+00 0.646987E-02 geodesic : 0.141086E+00 0.503879E-02 ffm_dgemm : 0.227623E-01 0.812940E-03 fmf_dgemm : 0.108316E+00 0.386843E-02 m_diagonalize : 0.122212E-02 0.436473E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.345118E-01 0.123256E-02 local pseudopotentials : 0.426660E-01 0.152378E-02 non-local pseudopotentials : 0.253894E+00 0.906764E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.445342E-02 0.159051E-03 phase factors : 0.300407E-04 0.107288E-05 masking and packing : 0.137061E+00 0.489504E-02 queue fft : 0.883124E+00 0.315402E-01 queue fft (serial) : 0.492764E+00 0.175987E-01 queue fft (message passing): 0.377632E+00 0.134869E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:30:45 2010 <<< Line search: step= 1.00 grad=-3.5D-05 hess= 7.1D-06 energy= -33.605448 mode=downhill new step= 2.46 predicted energy= -33.605463 -------- Step 3 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 0.52596492 -0.65759582 0.90724828 2 B 5.0000 0.38565706 -0.38805904 -1.96336007 3 B 5.0000 -0.39352547 0.39156716 1.96007432 4 B 5.0000 -0.87098744 -1.05980108 1.93229928 5 B 5.0000 1.14294501 0.08961793 -0.46370226 6 B 5.0000 0.19941798 1.15275176 0.72338620 7 B 5.0000 -0.19801958 -1.15289599 -0.72289018 8 B 5.0000 -0.76284641 -1.79063642 0.59601341 9 B 5.0000 0.87391639 1.05954300 -1.93166819 10 B 5.0000 0.76881536 1.78879241 -0.59416339 11 B 5.0000 -0.52758493 0.66032872 -0.90356537 12 B 5.0000 -1.14375290 -0.09361263 0.46032797 Velocities ---------- No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 -0.00002791 0.00004214 -0.00002666 2 B 5.0000 -0.00003119 -0.00002745 -0.00002245 3 B 5.0000 -0.00000851 0.00001495 -0.00000094 4 B 5.0000 -0.00000761 -0.00000311 -0.00002466 5 B 5.0000 -0.00003651 -0.00002101 -0.00003466 6 B 5.0000 -0.00001684 0.00001637 0.00001406 7 B 5.0000 0.00003649 -0.00003401 0.00000381 8 B 5.0000 -0.00000369 0.00001920 0.00000055 9 B 5.0000 -0.00001691 0.00001888 0.00000765 10 B 5.0000 0.00004158 0.00003097 0.00003947 11 B 5.0000 0.00005251 -0.00003177 0.00000163 12 B 5.0000 0.00001859 -0.00002517 0.00004221 Atomic Mass ----------- B 11.009310 Effective nuclear repulsion energy (a.u.) 391.3544281136 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:30:45 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:30:46 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360546196E+02 -0.42453E-06 0.16563E-04 20 -0.3360546282E+02 -0.89532E-07 0.23999E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:30:48 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360546282E+02 ( -0.28005E+01/ion) total orbital energy: -0.1504600540E+02 ( -0.83589E+00/electron) hartree energy : 0.1633331987E+03 ( 0.90741E+01/electron) exc-corr energy : -0.1268219234E+02 ( -0.70457E+00/electron) ion-ion energy : 0.1408875941E+03 ( 0.11741E+02/ion) kinetic (planewave) : 0.2305462391E+02 ( 0.12808E+01/electron) V_local (planewave) : -0.3484961416E+03 ( -0.19361E+02/electron) V_nl (planewave) : 0.2974544222E+00 ( 0.16525E-01/electron) V_Coul (planewave) : 0.3266663973E+03 ( 0.18148E+02/electron) V_xc. (planewave) : -0.1656833946E+02 ( -0.92046E+00/electron) Virial Coefficient : -0.1652624196E+01 orbital energies: -0.2224066E+00 ( -6.052eV) -0.2302239E+00 ( -6.265eV) -0.2672273E+00 ( -7.272eV) -0.2898840E+00 ( -7.888eV) -0.3098573E+00 ( -8.432eV) -0.3128196E+00 ( -8.512eV) -0.3171922E+00 ( -8.631eV) -0.3441760E+00 ( -9.366eV) -0.3598633E+00 ( -9.792eV) -0.3748398E+00 ( -10.200eV) -0.3808218E+00 ( -10.363eV) -0.3917106E+00 ( -10.659eV) -0.4967971E+00 ( -13.519eV) -0.5158613E+00 ( -14.037eV) -0.5607693E+00 ( -15.259eV) -0.6088034E+00 ( -16.567eV) -0.7201123E+00 ( -19.595eV) -0.8196370E+00 ( -22.304eV) Total PSPW energy : -0.3360546282E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( -0.0001, 0.0000, 0.0000 ) spin down ( -0.0001, 0.0000, 0.0000 ) total ( -0.0001, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0033, 0.0019, -0.0002 ) == Crystal Dipole == mu = ( -0.1149, 0.0650, -0.0080 ) au |mu| = 0.1322 au, 0.3361 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0039, -0.0016, 0.0002 ) au |mu| = 0.0043 au, 0.0108 Debye Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 B ( 0.00034 0.00000 -0.00025 ) 2 B ( 0.00016 0.00012 0.00079 ) 3 B ( 0.00045 -0.00071 0.00010 ) 4 B ( 0.00001 0.00070 0.00039 ) 5 B ( 0.00033 -0.00019 0.00025 ) 6 B ( 0.00020 0.00005 -0.00028 ) 7 B ( -0.00008 0.00011 -0.00011 ) 8 B ( -0.00022 -0.00005 -0.00107 ) 9 B ( -0.00061 -0.00051 -0.00039 ) 10 B ( -0.00052 -0.00002 0.00082 ) 11 B ( 0.00064 0.00009 -0.00102 ) 12 B ( -0.00070 0.00042 0.00077 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.286781E-02 |F|/nion = 0.238984E-03 max|Fatom|= 0.121171E-02 ( 0.062eV/Angstrom) output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.879479E+00 main loop : 0.251698E+01 epilogue : 0.172401E+00 total : 0.356886E+01 cputime/step: 0.740289E-01 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.585737E+00 0.172276E-01 dot products : 0.232894E+00 0.684982E-02 geodesic : 0.177241E+00 0.521297E-02 ffm_dgemm : 0.278430E-01 0.818913E-03 fmf_dgemm : 0.135490E+00 0.398499E-02 m_diagonalize : 0.149153E-02 0.438686E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.418830E-01 0.123185E-02 local pseudopotentials : 0.106303E+00 0.312655E-02 non-local pseudopotentials : 0.308717E+00 0.907993E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.515960E-02 0.151753E-03 phase factors : 0.288476E-04 0.848460E-06 masking and packing : 0.165542E+00 0.486887E-02 queue fft : 0.107546E+01 0.316312E-01 queue fft (serial) : 0.599573E+00 0.176345E-01 queue fft (message passing): 0.460595E+00 0.135469E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:30:48 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -33.60546282 -4.3D-05 0.00107 0.00048 0.00429 0.01158 11124.9 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:30:48 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:30:49 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360547309E+02 -0.78504E-07 0.41710E-05 20 -0.3360547314E+02 -0.55131E-07 0.32634E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:30:51 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360547314E+02 ( -0.28005E+01/ion) total orbital energy: -0.1504612011E+02 ( -0.83590E+00/electron) hartree energy : 0.1633326110E+03 ( 0.90740E+01/electron) exc-corr energy : -0.1268218858E+02 ( -0.70457E+00/electron) ion-ion energy : 0.1408871119E+03 ( 0.11741E+02/ion) kinetic (planewave) : 0.2305485955E+02 ( 0.12808E+01/electron) V_local (planewave) : -0.3484951580E+03 ( -0.19361E+02/electron) V_nl (planewave) : 0.2972909086E+00 ( 0.16516E-01/electron) V_Coul (planewave) : 0.3266652221E+03 ( 0.18148E+02/electron) V_xc. (planewave) : -0.1656833465E+02 ( -0.92046E+00/electron) Virial Coefficient : -0.1652622501E+01 orbital energies: -0.2225186E+00 ( -6.055eV) -0.2301127E+00 ( -6.262eV) -0.2672582E+00 ( -7.273eV) -0.2899213E+00 ( -7.889eV) -0.3098548E+00 ( -8.432eV) -0.3127758E+00 ( -8.511eV) -0.3171620E+00 ( -8.630eV) -0.3441698E+00 ( -9.365eV) -0.3598738E+00 ( -9.793eV) -0.3748724E+00 ( -10.201eV) -0.3808869E+00 ( -10.365eV) -0.3917394E+00 ( -10.660eV) -0.4967533E+00 ( -13.517eV) -0.5159068E+00 ( -14.039eV) -0.5607079E+00 ( -15.258eV) -0.6088094E+00 ( -16.567eV) -0.7201590E+00 ( -19.597eV) -0.8195780E+00 ( -22.302eV) Total PSPW energy : -0.3360547314E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( -0.0001, 0.0000, 0.0000 ) spin down ( -0.0001, 0.0000, 0.0000 ) total ( -0.0001, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0028, 0.0021, -0.0024 ) == Crystal Dipole == mu = ( -0.0965, 0.0755, -0.0873 ) au |mu| = 0.1505 au, 0.3825 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0027, -0.0005, 0.0000 ) au |mu| = 0.0027 au, 0.0069 Debye output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.884157E+00 main loop : 0.189501E+01 epilogue : 0.171270E+00 total : 0.295044E+01 cputime/step: 0.728850E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.450955E+00 0.173444E-01 dot products : 0.170006E+00 0.653870E-02 geodesic : 0.129042E+00 0.496316E-02 ffm_dgemm : 0.208788E-01 0.803031E-03 fmf_dgemm : 0.993542E-01 0.382132E-02 m_diagonalize : 0.110887E-02 0.426490E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.320911E-01 0.123427E-02 local pseudopotentials : 0.427020E-01 0.164238E-02 non-local pseudopotentials : 0.239846E+00 0.922485E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.429535E-02 0.165206E-03 phase factors : 0.309934E-04 0.119205E-05 masking and packing : 0.127104E+00 0.488861E-02 queue fft : 0.821650E+00 0.316019E-01 queue fft (serial) : 0.457947E+00 0.176134E-01 queue fft (message passing): 0.351940E+00 0.135362E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:30:51 2010 <<< Line search: step= 1.00 grad=-1.6D-05 hess= 5.4D-06 energy= -33.605473 mode=downhill new step= 1.46 predicted energy= -33.605474 -------- Step 4 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 0.52607772 -0.65799719 0.90602467 2 B 5.0000 0.38753940 -0.38850317 -1.96229873 3 B 5.0000 -0.39230875 0.39085397 1.96043078 4 B 5.0000 -0.87115633 -1.05861950 1.93270467 5 B 5.0000 1.14386335 0.08927291 -0.46414480 6 B 5.0000 0.19908692 1.15251569 0.72348177 7 B 5.0000 -0.19809575 -1.15364314 -0.72326269 8 B 5.0000 -0.76370481 -1.78987930 0.59514235 9 B 5.0000 0.87274020 1.05927749 -1.93200074 10 B 5.0000 0.76696127 1.78937672 -0.59265196 11 B 5.0000 -0.52664052 0.66000232 -0.90523266 12 B 5.0000 -1.14436271 -0.09265679 0.46180735 Velocities ---------- No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 -0.00002791 0.00004214 -0.00002666 2 B 5.0000 -0.00003119 -0.00002745 -0.00002245 3 B 5.0000 -0.00000851 0.00001495 -0.00000094 4 B 5.0000 -0.00000761 -0.00000311 -0.00002466 5 B 5.0000 -0.00003651 -0.00002101 -0.00003466 6 B 5.0000 -0.00001684 0.00001637 0.00001406 7 B 5.0000 0.00003649 -0.00003401 0.00000381 8 B 5.0000 -0.00000369 0.00001920 0.00000055 9 B 5.0000 -0.00001691 0.00001888 0.00000765 10 B 5.0000 0.00004158 0.00003097 0.00003947 11 B 5.0000 0.00005251 -0.00003177 0.00000163 12 B 5.0000 0.00001859 -0.00002517 0.00004221 Atomic Mass ----------- B 11.009310 Effective nuclear repulsion energy (a.u.) 391.3524495183 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:30:51 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:30:52 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360547440E+02 -0.36607E-07 0.90559E-06 20 -0.3360547443E+02 -0.27595E-07 0.20044E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:30:54 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360547443E+02 ( -0.28005E+01/ion) total orbital energy: -0.1504609782E+02 ( -0.83589E+00/electron) hartree energy : 0.1633324045E+03 ( 0.90740E+01/electron) exc-corr energy : -0.1268218816E+02 ( -0.70457E+00/electron) ion-ion energy : 0.1408868818E+03 ( 0.11741E+02/ion) kinetic (planewave) : 0.2305500321E+02 ( 0.12808E+01/electron) V_local (planewave) : -0.3484947576E+03 ( -0.19361E+02/electron) V_nl (planewave) : 0.2971818475E+00 ( 0.16510E-01/electron) V_Coul (planewave) : 0.3266648089E+03 ( 0.18148E+02/electron) V_xc. (planewave) : -0.1656833418E+02 ( -0.92046E+00/electron) Virial Coefficient : -0.1652617468E+01 orbital energies: -0.2225681E+00 ( -6.056eV) -0.2300612E+00 ( -6.260eV) -0.2672706E+00 ( -7.273eV) -0.2899380E+00 ( -7.890eV) -0.3098528E+00 ( -8.432eV) -0.3127517E+00 ( -8.510eV) -0.3171487E+00 ( -8.630eV) -0.3441672E+00 ( -9.365eV) -0.3598755E+00 ( -9.793eV) -0.3748850E+00 ( -10.201eV) -0.3809155E+00 ( -10.365eV) -0.3917517E+00 ( -10.660eV) -0.4967288E+00 ( -13.517eV) -0.5159249E+00 ( -14.039eV) -0.5606776E+00 ( -15.257eV) -0.6088083E+00 ( -16.567eV) -0.7201775E+00 ( -19.597eV) -0.8195459E+00 ( -22.301eV) Total PSPW energy : -0.3360547443E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0000, 0.0000, 0.0000 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0027, 0.0018, -0.0028 ) == Crystal Dipole == mu = ( -0.0950, 0.0663, -0.0995 ) au |mu| = 0.1528 au, 0.3883 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0017, 0.0002, 0.0000 ) au |mu| = 0.0017 au, 0.0044 Debye Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 B ( 0.00018 -0.00003 -0.00008 ) 2 B ( -0.00008 -0.00029 0.00039 ) 3 B ( 0.00051 -0.00001 0.00005 ) 4 B ( -0.00004 -0.00048 -0.00020 ) 5 B ( 0.00022 0.00004 0.00035 ) 6 B ( 0.00004 -0.00018 0.00010 ) 7 B ( -0.00003 0.00036 -0.00013 ) 8 B ( -0.00032 0.00001 -0.00011 ) 9 B ( -0.00026 0.00048 0.00056 ) 10 B ( 0.00005 -0.00038 -0.00083 ) 11 B ( 0.00008 -0.00010 -0.00012 ) 12 B ( -0.00036 0.00057 0.00001 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.179638E-02 |F|/nion = 0.149699E-03 max|Fatom|= 0.911333E-03 ( 0.047eV/Angstrom) output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.883762E+00 main loop : 0.197343E+01 epilogue : 0.171535E+00 total : 0.302873E+01 cputime/step: 0.759012E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.450883E+00 0.173417E-01 dot products : 0.191188E+00 0.735339E-02 geodesic : 0.129192E+00 0.496894E-02 ffm_dgemm : 0.209363E-01 0.805242E-03 fmf_dgemm : 0.990442E-01 0.380939E-02 m_diagonalize : 0.109767E-02 0.422180E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.320399E-01 0.123230E-02 local pseudopotentials : 0.106290E+00 0.408807E-02 non-local pseudopotentials : 0.253947E+00 0.976720E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.455020E-02 0.175008E-03 phase factors : 0.300397E-04 0.115537E-05 masking and packing : 0.126614E+00 0.486977E-02 queue fft : 0.820596E+00 0.315614E-01 queue fft (serial) : 0.458329E+00 0.176280E-01 queue fft (message passing): 0.350455E+00 0.134791E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:30:54 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -33.60547443 -1.2D-05 0.00083 0.00030 0.00170 0.00356 11130.9 ok **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:30:54 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:30:55 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360547842E+02 -0.50012E-07 0.19135E-05 20 -0.3360547846E+02 -0.36659E-07 0.25410E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:30:57 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360547846E+02 ( -0.28005E+01/ion) total orbital energy: -0.1504608869E+02 ( -0.83589E+00/electron) hartree energy : 0.1633350092E+03 ( 0.90742E+01/electron) exc-corr energy : -0.1268237196E+02 ( -0.70458E+00/electron) ion-ion energy : 0.1408894152E+03 ( 0.11741E+02/ion) kinetic (planewave) : 0.2305570736E+02 ( 0.12809E+01/electron) V_local (planewave) : -0.3485003470E+03 ( -0.19361E+02/electron) V_nl (planewave) : 0.2971086834E+00 ( 0.16506E-01/electron) V_Coul (planewave) : 0.3266700184E+03 ( 0.18148E+02/electron) V_xc. (planewave) : -0.1656857616E+02 ( -0.92048E+00/electron) Virial Coefficient : -0.1652597140E+01 orbital energies: -0.2226166E+00 ( -6.058eV) -0.2300202E+00 ( -6.259eV) -0.2672372E+00 ( -7.272eV) -0.2899174E+00 ( -7.889eV) -0.3098509E+00 ( -8.432eV) -0.3127688E+00 ( -8.511eV) -0.3171934E+00 ( -8.631eV) -0.3441615E+00 ( -9.365eV) -0.3599144E+00 ( -9.794eV) -0.3748638E+00 ( -10.201eV) -0.3809809E+00 ( -10.367eV) -0.3917406E+00 ( -10.660eV) -0.4967817E+00 ( -13.518eV) -0.5159048E+00 ( -14.039eV) -0.5606335E+00 ( -15.256eV) -0.6087754E+00 ( -16.566eV) -0.7201731E+00 ( -19.597eV) -0.8195102E+00 ( -22.300eV) Total PSPW energy : -0.3360547846E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0000, 0.0000, 0.0000 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0016, 0.0000, -0.0027 ) == Crystal Dipole == mu = ( -0.0558, -0.0010, -0.0962 ) au |mu| = 0.1112 au, 0.2827 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0008, 0.0007, -0.0005 ) au |mu| = 0.0012 au, 0.0029 Debye output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.885005E+00 main loop : 0.196105E+01 epilogue : 0.171425E+00 total : 0.301748E+01 cputime/step: 0.726314E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.466822E+00 0.172897E-01 dot products : 0.175774E+00 0.651016E-02 geodesic : 0.130587E+00 0.483657E-02 ffm_dgemm : 0.205169E-01 0.759885E-03 fmf_dgemm : 0.100234E+00 0.371236E-02 m_diagonalize : 0.110577E-02 0.409546E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.331504E-01 0.122779E-02 local pseudopotentials : 0.427752E-01 0.158426E-02 non-local pseudopotentials : 0.248223E+00 0.919343E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.437927E-02 0.162195E-03 phase factors : 0.309934E-04 0.114790E-05 masking and packing : 0.134735E+00 0.499018E-02 queue fft : 0.857082E+00 0.317438E-01 queue fft (serial) : 0.475228E+00 0.176010E-01 queue fft (message passing): 0.369610E+00 0.136893E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:30:57 2010 <<< Line search: step= 1.00 grad=-6.4D-06 hess= 2.4D-06 energy= -33.605478 mode=downhill new step= 1.34 predicted energy= -33.605479 -------- Step 5 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 0.52637080 -0.65811326 0.90543320 2 B 5.0000 0.38842271 -0.38923588 -1.96128934 3 B 5.0000 -0.39124871 0.39060021 1.96065973 4 B 5.0000 -0.87128187 -1.05873300 1.93264235 5 B 5.0000 1.14459058 0.08928201 -0.46381707 6 B 5.0000 0.19884061 1.15223094 0.72357802 7 B 5.0000 -0.19800347 -1.15353863 -0.72356357 8 B 5.0000 -0.76439109 -1.78959048 0.59471347 9 B 5.0000 0.87189361 1.05990194 -1.93127729 10 B 5.0000 0.76609118 1.78912084 -0.59332049 11 B 5.0000 -0.52619750 0.65958228 -0.90609646 12 B 5.0000 -1.14508683 -0.09150696 0.46233743 Velocities ---------- No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 -0.00002791 0.00004214 -0.00002666 2 B 5.0000 -0.00003119 -0.00002745 -0.00002245 3 B 5.0000 -0.00000851 0.00001495 -0.00000094 4 B 5.0000 -0.00000761 -0.00000311 -0.00002466 5 B 5.0000 -0.00003651 -0.00002101 -0.00003466 6 B 5.0000 -0.00001684 0.00001637 0.00001406 7 B 5.0000 0.00003649 -0.00003401 0.00000381 8 B 5.0000 -0.00000369 0.00001920 0.00000055 9 B 5.0000 -0.00001691 0.00001888 0.00000765 10 B 5.0000 0.00004158 0.00003097 0.00003947 11 B 5.0000 0.00005251 -0.00003177 0.00000163 12 B 5.0000 0.00001859 -0.00002517 0.00004221 Atomic Mass ----------- B 11.009310 Effective nuclear repulsion energy (a.u.) 391.3618819832 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:30:57 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:30:58 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360547886E+02 -0.18964E-07 0.23299E-06 20 -0.3360547887E+02 -0.14080E-07 0.14487E-09 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:31:00 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360547887E+02 ( -0.28005E+01/ion) total orbital energy: -0.1504606568E+02 ( -0.83589E+00/electron) hartree energy : 0.1633359150E+03 ( 0.90742E+01/electron) exc-corr energy : -0.1268243537E+02 ( -0.70458E+00/electron) ion-ion energy : 0.1408902775E+03 ( 0.11741E+02/ion) kinetic (planewave) : 0.2305595634E+02 ( 0.12809E+01/electron) V_local (planewave) : -0.3485022711E+03 ( -0.19361E+02/electron) V_nl (planewave) : 0.2970787188E+00 ( 0.16504E-01/electron) V_Coul (planewave) : 0.3266718300E+03 ( 0.18148E+02/electron) V_xc. (planewave) : -0.1656865965E+02 ( -0.92048E+00/electron) Virial Coefficient : -0.1652589095E+01 orbital energies: -0.2226327E+00 ( -6.058eV) -0.2300060E+00 ( -6.259eV) -0.2672256E+00 ( -7.272eV) -0.2899103E+00 ( -7.889eV) -0.3098504E+00 ( -8.432eV) -0.3127734E+00 ( -8.511eV) -0.3172083E+00 ( -8.632eV) -0.3441596E+00 ( -9.365eV) -0.3599269E+00 ( -9.794eV) -0.3748560E+00 ( -10.200eV) -0.3810024E+00 ( -10.368eV) -0.3917364E+00 ( -10.660eV) -0.4967988E+00 ( -13.519eV) -0.5158973E+00 ( -14.038eV) -0.5606178E+00 ( -15.255eV) -0.6087633E+00 ( -16.565eV) -0.7201705E+00 ( -19.597eV) -0.8194971E+00 ( -22.300eV) Total PSPW energy : -0.3360547887E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0000, 0.0000, 0.0000 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0002, -0.0006, -0.0010 ) == Crystal Dipole == mu = ( -0.0068, -0.0221, -0.0382 ) au |mu| = 0.0446 au, 0.1134 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0003, 0.0012, -0.0009 ) au |mu| = 0.0015 au, 0.0038 Debye Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 B ( -0.00008 0.00001 0.00008 ) 2 B ( 0.00017 0.00027 -0.00014 ) 3 B ( 0.00026 -0.00013 0.00011 ) 4 B ( 0.00004 -0.00041 -0.00026 ) 5 B ( 0.00007 0.00009 0.00016 ) 6 B ( 0.00016 -0.00001 -0.00014 ) 7 B ( -0.00021 0.00014 0.00022 ) 8 B ( -0.00025 0.00014 -0.00004 ) 9 B ( -0.00015 -0.00030 -0.00024 ) 10 B ( 0.00008 0.00003 0.00008 ) 11 B ( -0.00013 -0.00024 0.00026 ) 12 B ( 0.00003 0.00043 -0.00009 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.113009E-02 |F|/nion = 0.941745E-04 max|Fatom|= 0.488200E-03 ( 0.025eV/Angstrom) output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.883005E+00 main loop : 0.197789E+01 epilogue : 0.170883E+00 total : 0.303178E+01 cputime/step: 0.760729E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.450262E+00 0.173178E-01 dot products : 0.192406E+00 0.740023E-02 geodesic : 0.129778E+00 0.499148E-02 ffm_dgemm : 0.209277E-01 0.804911E-03 fmf_dgemm : 0.992028E-01 0.381549E-02 m_diagonalize : 0.109123E-02 0.419705E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.320871E-01 0.123412E-02 local pseudopotentials : 0.106414E+00 0.409285E-02 non-local pseudopotentials : 0.254646E+00 0.979408E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.458644E-02 0.176402E-03 phase factors : 0.300407E-04 0.115541E-05 masking and packing : 0.127778E+00 0.491453E-02 queue fft : 0.825831E+00 0.317627E-01 queue fft (serial) : 0.458782E+00 0.176455E-01 queue fft (message passing): 0.355028E+00 0.136549E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:31:00 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -33.60547887 -4.4D-06 0.00043 0.00019 0.00108 0.00217 11137.0 ok ok ok **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:31:00 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:31:01 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360548056E+02 -0.12752E-07 0.60397E-06 20 -0.3360548057E+02 -0.81219E-08 0.34055E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:31:03 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360548057E+02 ( -0.28005E+01/ion) total orbital energy: -0.1504609894E+02 ( -0.83589E+00/electron) hartree energy : 0.1633391488E+03 ( 0.90744E+01/electron) exc-corr energy : -0.1268262367E+02 ( -0.70459E+00/electron) ion-ion energy : 0.1408934834E+03 ( 0.11741E+02/ion) kinetic (planewave) : 0.2305655585E+02 ( 0.12809E+01/electron) V_local (planewave) : -0.3485091184E+03 ( -0.19362E+02/electron) V_nl (planewave) : 0.2970734498E+00 ( 0.16504E-01/electron) V_Coul (planewave) : 0.3266782977E+03 ( 0.18149E+02/electron) V_xc. (planewave) : -0.1656890746E+02 ( -0.92049E+00/electron) Virial Coefficient : -0.1652573569E+01 orbital energies: -0.2226178E+00 ( -6.058eV) -0.2300249E+00 ( -6.259eV) -0.2671952E+00 ( -7.271eV) -0.2898775E+00 ( -7.888eV) -0.3098487E+00 ( -8.431eV) -0.3128145E+00 ( -8.512eV) -0.3172486E+00 ( -8.633eV) -0.3441558E+00 ( -9.365eV) -0.3599588E+00 ( -9.795eV) -0.3748333E+00 ( -10.200eV) -0.3810179E+00 ( -10.368eV) -0.3917152E+00 ( -10.659eV) -0.4968657E+00 ( -13.521eV) -0.5158654E+00 ( -14.038eV) -0.5606129E+00 ( -15.255eV) -0.6087456E+00 ( -16.565eV) -0.7201452E+00 ( -19.596eV) -0.8195065E+00 ( -22.300eV) Total PSPW energy : -0.3360548057E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0000, 0.0000, 0.0000 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0001, -0.0009, -0.0023 ) == Crystal Dipole == mu = ( -0.0043, -0.0301, -0.0850 ) au |mu| = 0.0902 au, 0.2293 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0002, 0.0009, -0.0010 ) au |mu| = 0.0014 au, 0.0035 Debye output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.879955E+00 main loop : 0.189512E+01 epilogue : 0.171398E+00 total : 0.294648E+01 cputime/step: 0.728893E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.452827E+00 0.174164E-01 dot products : 0.169138E+00 0.650532E-02 geodesic : 0.128115E+00 0.492750E-02 ffm_dgemm : 0.204397E-01 0.786140E-03 fmf_dgemm : 0.991625E-01 0.381394E-02 m_diagonalize : 0.110553E-02 0.425206E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.320022E-01 0.123085E-02 local pseudopotentials : 0.426610E-01 0.164081E-02 non-local pseudopotentials : 0.239776E+00 0.922216E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.430679E-02 0.165646E-03 phase factors : 0.309934E-04 0.119205E-05 masking and packing : 0.127866E+00 0.491793E-02 queue fft : 0.820951E+00 0.315751E-01 queue fft (serial) : 0.457681E+00 0.176031E-01 queue fft (message passing): 0.351384E+00 0.135148E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:31:03 2010 <<< Line search: step= 1.00 grad=-2.5D-06 hess= 8.2D-07 energy= -33.605481 mode=downhill new step= 1.53 predicted energy= -33.605481 -------- Step 6 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 0.52637048 -0.65805547 0.90528279 2 B 5.0000 0.38943433 -0.38926420 -1.96100500 3 B 5.0000 -0.39048039 0.39025134 1.96098398 4 B 5.0000 -0.87127086 -1.05933342 1.93227003 5 B 5.0000 1.14511683 0.08952731 -0.46338871 6 B 5.0000 0.19881788 1.15217006 0.72327905 7 B 5.0000 -0.19813412 -1.15338352 -0.72328308 8 B 5.0000 -0.76501650 -1.78925049 0.59446820 9 B 5.0000 0.87121167 1.05969741 -1.93132183 10 B 5.0000 0.76554191 1.78911405 -0.59352519 11 B 5.0000 -0.52624055 0.65880572 -0.90614816 12 B 5.0000 -1.14535068 -0.09027881 0.46238792 Velocities ---------- No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 -0.00002791 0.00004214 -0.00002666 2 B 5.0000 -0.00003119 -0.00002745 -0.00002245 3 B 5.0000 -0.00000851 0.00001495 -0.00000094 4 B 5.0000 -0.00000761 -0.00000311 -0.00002466 5 B 5.0000 -0.00003651 -0.00002101 -0.00003466 6 B 5.0000 -0.00001684 0.00001637 0.00001406 7 B 5.0000 0.00003649 -0.00003401 0.00000381 8 B 5.0000 -0.00000369 0.00001920 0.00000055 9 B 5.0000 -0.00001691 0.00001888 0.00000765 10 B 5.0000 0.00004158 0.00003097 0.00003947 11 B 5.0000 0.00005251 -0.00003177 0.00000163 12 B 5.0000 0.00001859 -0.00002517 0.00004221 Atomic Mass ----------- B 11.009310 Effective nuclear repulsion energy (a.u.) 391.3755341376 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:31:03 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:31:04 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360548087E+02 -0.52794E-08 0.17436E-06 20 -0.3360548087E+02 -0.33967E-08 0.13845E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:31:06 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360548087E+02 ( -0.28005E+01/ion) total orbital energy: -0.1504612725E+02 ( -0.83590E+00/electron) hartree energy : 0.1633408618E+03 ( 0.90745E+01/electron) exc-corr energy : -0.1268272536E+02 ( -0.70460E+00/electron) ion-ion energy : 0.1408951923E+03 ( 0.11741E+02/ion) kinetic (planewave) : 0.2305686931E+02 ( 0.12809E+01/electron) V_local (planewave) : -0.3485127630E+03 ( -0.19362E+02/electron) V_nl (planewave) : 0.2970840198E+00 ( 0.16505E-01/electron) V_Coul (planewave) : 0.3266817237E+03 ( 0.18149E+02/electron) V_xc. (planewave) : -0.1656904129E+02 ( -0.92050E+00/electron) Virial Coefficient : -0.1652565925E+01 orbital energies: -0.2226100E+00 ( -6.058eV) -0.2300349E+00 ( -6.260eV) -0.2671794E+00 ( -7.270eV) -0.2898598E+00 ( -7.888eV) -0.3098472E+00 ( -8.431eV) -0.3128370E+00 ( -8.513eV) -0.3172704E+00 ( -8.633eV) -0.3441532E+00 ( -9.365eV) -0.3599766E+00 ( -9.796eV) -0.3748218E+00 ( -10.199eV) -0.3810259E+00 ( -10.368eV) -0.3917039E+00 ( -10.659eV) -0.4969026E+00 ( -13.522eV) -0.5158487E+00 ( -14.037eV) -0.5606106E+00 ( -15.255eV) -0.6087370E+00 ( -16.565eV) -0.7201318E+00 ( -19.596eV) -0.8195130E+00 ( -22.300eV) Total PSPW energy : -0.3360548087E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0000, 0.0000, 0.0000 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0001, -0.0009, -0.0023 ) == Crystal Dipole == mu = ( -0.0042, -0.0301, -0.0851 ) au |mu| = 0.0904 au, 0.2297 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0003, 0.0009, -0.0011 ) au |mu| = 0.0015 au, 0.0037 Debye Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 B ( -0.00018 -0.00002 0.00011 ) 2 B ( -0.00009 -0.00018 -0.00006 ) 3 B ( 0.00010 -0.00023 -0.00004 ) 4 B ( 0.00007 0.00004 0.00000 ) 5 B ( -0.00005 0.00012 -0.00001 ) 6 B ( 0.00008 -0.00005 0.00014 ) 7 B ( -0.00010 0.00021 -0.00008 ) 8 B ( -0.00021 0.00001 -0.00018 ) 9 B ( 0.00005 0.00004 -0.00025 ) 10 B ( 0.00019 0.00009 0.00004 ) 11 B ( -0.00003 -0.00010 0.00019 ) 12 B ( 0.00017 0.00006 0.00014 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.745904E-03 |F|/nion = 0.621587E-04 max|Fatom|= 0.276014E-03 ( 0.014eV/Angstrom) output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.885469E+00 main loop : 0.197469E+01 epilogue : 0.171106E+00 total : 0.303127E+01 cputime/step: 0.759497E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.451165E+00 0.173525E-01 dot products : 0.190007E+00 0.730795E-02 geodesic : 0.127642E+00 0.490930E-02 ffm_dgemm : 0.207043E-01 0.796319E-03 fmf_dgemm : 0.987443E-01 0.379786E-02 m_diagonalize : 0.111913E-02 0.430433E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.320117E-01 0.123122E-02 local pseudopotentials : 0.106375E+00 0.409135E-02 non-local pseudopotentials : 0.254066E+00 0.977177E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.456308E-02 0.175503E-03 phase factors : 0.300407E-04 0.115541E-05 masking and packing : 0.127013E+00 0.488512E-02 queue fft : 0.823073E+00 0.316566E-01 queue fft (serial) : 0.458729E+00 0.176434E-01 queue fft (message passing): 0.352461E+00 0.135562E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:31:06 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -33.60548087 -2.0D-06 0.00025 0.00012 0.00082 0.00232 11142.9 ok ok ok **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:31:06 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:31:07 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360548160E+02 -0.72883E-08 0.29643E-06 20 -0.3360548161E+02 -0.50703E-08 0.45240E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:31:09 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360548161E+02 ( -0.28005E+01/ion) total orbital energy: -0.1504629255E+02 ( -0.83591E+00/electron) hartree energy : 0.1633427770E+03 ( 0.90746E+01/electron) exc-corr energy : -0.1268280355E+02 ( -0.70460E+00/electron) ion-ion energy : 0.1408972474E+03 ( 0.11741E+02/ion) kinetic (planewave) : 0.2305714361E+02 ( 0.12810E+01/electron) V_local (planewave) : -0.3485168819E+03 ( -0.19362E+02/electron) V_nl (planewave) : 0.2970357855E+00 ( 0.16502E-01/electron) V_Coul (planewave) : 0.3266855541E+03 ( 0.18149E+02/electron) V_xc. (planewave) : -0.1656914418E+02 ( -0.92051E+00/electron) Virial Coefficient : -0.1652565331E+01 orbital energies: -0.2225990E+00 ( -6.057eV) -0.2300522E+00 ( -6.260eV) -0.2671846E+00 ( -7.271eV) -0.2898507E+00 ( -7.887eV) -0.3098430E+00 ( -8.431eV) -0.3128426E+00 ( -8.513eV) -0.3172622E+00 ( -8.633eV) -0.3441438E+00 ( -9.365eV) -0.3599879E+00 ( -9.796eV) -0.3748276E+00 ( -10.200eV) -0.3810058E+00 ( -10.368eV) -0.3917142E+00 ( -10.659eV) -0.4969153E+00 ( -13.522eV) -0.5158588E+00 ( -14.037eV) -0.5606278E+00 ( -15.256eV) -0.6087519E+00 ( -16.565eV) -0.7201335E+00 ( -19.596eV) -0.8195454E+00 ( -22.301eV) Total PSPW energy : -0.3360548161E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0000, 0.0000, 0.0000 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( -0.0005, 0.0003, -0.0023 ) == Crystal Dipole == mu = ( -0.0189, 0.0110, -0.0823 ) au |mu| = 0.0851 au, 0.2163 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0005, 0.0005, -0.0012 ) au |mu| = 0.0014 au, 0.0034 Debye output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.885347E+00 main loop : 0.189509E+01 epilogue : 0.170809E+00 total : 0.295124E+01 cputime/step: 0.728880E-01 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.451596E+00 0.173691E-01 dot products : 0.170955E+00 0.657520E-02 geodesic : 0.128951E+00 0.495967E-02 ffm_dgemm : 0.205741E-01 0.791312E-03 fmf_dgemm : 0.990187E-01 0.380841E-02 m_diagonalize : 0.111460E-02 0.428691E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.319223E-01 0.122778E-02 local pseudopotentials : 0.426688E-01 0.164111E-02 non-local pseudopotentials : 0.240886E+00 0.926484E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.430441E-02 0.165554E-03 phase factors : 0.331402E-04 0.127462E-05 masking and packing : 0.127152E+00 0.489045E-02 queue fft : 0.820577E+00 0.315607E-01 queue fft (serial) : 0.457821E+00 0.176085E-01 queue fft (message passing): 0.350970E+00 0.134988E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:31:09 2010 <<< Line search: step= 1.00 grad=-1.0D-06 hess= 2.9D-07 energy= -33.605482 mode=downhill new step= 1.78 predicted energy= -33.605482 -------- Step 7 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 0.52607138 -0.65784754 0.90569802 2 B 5.0000 0.38965693 -0.38967433 -1.96092724 3 B 5.0000 -0.39022768 0.38979835 1.96088346 4 B 5.0000 -0.87110583 -1.05962608 1.93205196 5 B 5.0000 1.14520618 0.09003681 -0.46300606 6 B 5.0000 0.19879046 1.15215081 0.72334213 7 B 5.0000 -0.19815740 -1.15285076 -0.72319301 8 B 5.0000 -0.76539868 -1.78922408 0.59409008 9 B 5.0000 0.87106916 1.05960440 -1.93191234 10 B 5.0000 0.76565380 1.78927669 -0.59371934 11 B 5.0000 -0.52633859 0.65819003 -0.90586555 12 B 5.0000 -1.14521974 -0.08983430 0.46255788 Velocities ---------- No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 -0.00002791 0.00004214 -0.00002666 2 B 5.0000 -0.00003119 -0.00002745 -0.00002245 3 B 5.0000 -0.00000851 0.00001495 -0.00000094 4 B 5.0000 -0.00000761 -0.00000311 -0.00002466 5 B 5.0000 -0.00003651 -0.00002101 -0.00003466 6 B 5.0000 -0.00001684 0.00001637 0.00001406 7 B 5.0000 0.00003649 -0.00003401 0.00000381 8 B 5.0000 -0.00000369 0.00001920 0.00000055 9 B 5.0000 -0.00001691 0.00001888 0.00000765 10 B 5.0000 0.00004158 0.00003097 0.00003947 11 B 5.0000 0.00005251 -0.00003177 0.00000163 12 B 5.0000 0.00001859 -0.00002517 0.00004221 Atomic Mass ----------- B 11.009310 Effective nuclear repulsion energy (a.u.) 391.3856836671 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Tue Aug 10 19:31:09 2010 <<< ================ input data ======================== input psi filename:./perm2/b12.anneal2.movecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = restricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: B core charge: 3.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 1.100 0.900 1.100 total charge: 0.000 atomic composition: B : 12 number of electrons: spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) number of orbitals : spin up= 18 ( 18 per task) down= 18 ( 18 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 20.000 fft= 42x 42x 42( 17133 waves 2855 per task) wavefnc cutoff= 10.000 fft= 42x 42x 42( 6027 waves 1004 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Tue Aug 10 19:31:10 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.3360548180E+02 -0.66619E-08 0.18222E-06 20 -0.3360548180E+02 -0.48856E-08 0.50737E-10 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Tue Aug 10 19:31:12 2010 <<< == Summary Of Results == number of electrons: spin up= 18.00000 down= 18.00000 (real space) total energy : -0.3360548180E+02 ( -0.28005E+01/ion) total orbital energy: -0.1504643950E+02 ( -0.83591E+00/electron) hartree energy : 0.1633442479E+03 ( 0.90747E+01/electron) exc-corr energy : -0.1268286319E+02 ( -0.70460E+00/electron) ion-ion energy : 0.1408988461E+03 ( 0.11742E+02/ion) kinetic (planewave) : 0.2305735092E+02 ( 0.12810E+01/electron) V_local (planewave) : -0.3485200654E+03 ( -0.19362E+02/electron) V_nl (planewave) : 0.2970018374E+00 ( 0.16500E-01/electron) V_Coul (planewave) : 0.3266884958E+03 ( 0.18149E+02/electron) V_xc. (planewave) : -0.1656922265E+02 ( -0.92051E+00/electron) Virial Coefficient : -0.1652565837E+01 orbital energies: -0.2225909E+00 ( -6.057eV) -0.2300657E+00 ( -6.260eV) -0.2671893E+00 ( -7.271eV) -0.2898439E+00 ( -7.887eV) -0.3098398E+00 ( -8.431eV) -0.3128471E+00 ( -8.513eV) -0.3172565E+00 ( -8.633eV) -0.3441365E+00 ( -9.365eV) -0.3599974E+00 ( -9.796eV) -0.3748332E+00 ( -10.200eV) -0.3809905E+00 ( -10.367eV) -0.3917228E+00 ( -10.659eV) -0.4969257E+00 ( -13.522eV) -0.5158673E+00 ( -14.038eV) -0.5606417E+00 ( -15.256eV) -0.6087644E+00 ( -16.565eV) -0.7201354E+00 ( -19.596eV) -0.8195715E+00 ( -22.302eV) Total PSPW energy : -0.3360548180E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0000, 0.0000, 0.0000 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0004, -0.0012 ) == Crystal Dipole == mu = ( 0.0008, 0.0150, -0.0427 ) au |mu| = 0.0453 au, 0.1151 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0007, 0.0000, -0.0011 ) au |mu| = 0.0013 au, 0.0033 Debye Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 B ( -0.00002 -0.00007 -0.00002 ) 2 B ( -0.00002 0.00003 -0.00008 ) 3 B ( 0.00006 -0.00006 0.00009 ) 4 B ( -0.00001 -0.00001 0.00003 ) 5 B ( -0.00006 0.00002 -0.00008 ) 6 B ( 0.00013 0.00003 0.00003 ) 7 B ( -0.00014 0.00006 -0.00004 ) 8 B ( -0.00016 0.00004 -0.00012 ) 9 B ( -0.00002 0.00006 0.00003 ) 10 B ( 0.00011 -0.00010 -0.00005 ) 11 B ( 0.00010 0.00007 0.00000 ) 12 B ( 0.00004 -0.00009 0.00021 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.474448E-03 |F|/nion = 0.395374E-04 max|Fatom|= 0.233249E-03 ( 0.012eV/Angstrom) output psi filename:./perm2/b12.anneal2.movecs == Timing == cputime in seconds prologue : 0.882436E+00 main loop : 0.203300E+01 epilogue : 0.172422E+00 total : 0.308786E+01 cputime/step: 0.752962E-01 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.467301E+00 0.173074E-01 dot products : 0.196044E+00 0.726090E-02 geodesic : 0.130739E+00 0.484217E-02 ffm_dgemm : 0.209899E-01 0.777405E-03 fmf_dgemm : 0.100541E+00 0.372374E-02 m_diagonalize : 0.111674E-02 0.413608E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.332355E-01 0.123095E-02 local pseudopotentials : 0.106381E+00 0.394005E-02 non-local pseudopotentials : 0.261626E+00 0.968985E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.463436E-02 0.171643E-03 phase factors : 0.300397E-04 0.111258E-05 masking and packing : 0.132122E+00 0.489341E-02 queue fft : 0.851714E+00 0.315450E-01 queue fft (serial) : 0.475798E+00 0.176222E-01 queue fft (message passing): 0.363747E+00 0.134721E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Tue Aug 10 19:31:12 2010 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -33.60548180 -9.3D-07 0.00021 0.00008 0.00056 0.00116 11149.0 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -33.60548180 -9.3D-07 0.00021 0.00008 0.00056 0.00116 11149.0 ok ok ok ok Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 0.52607138 -0.65784754 0.90569802 2 B 5.0000 0.38965693 -0.38967433 -1.96092724 3 B 5.0000 -0.39022768 0.38979835 1.96088346 4 B 5.0000 -0.87110583 -1.05962608 1.93205196 5 B 5.0000 1.14520618 0.09003681 -0.46300606 6 B 5.0000 0.19879046 1.15215081 0.72334213 7 B 5.0000 -0.19815740 -1.15285076 -0.72319301 8 B 5.0000 -0.76539868 -1.78922408 0.59409008 9 B 5.0000 0.87106916 1.05960440 -1.93191234 10 B 5.0000 0.76565380 1.78927669 -0.59371934 11 B 5.0000 -0.52633859 0.65819003 -0.90586555 12 B 5.0000 -1.14521974 -0.08983430 0.46255788 Velocities ---------- No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 B 5.0000 -0.00002791 0.00004214 -0.00002666 2 B 5.0000 -0.00003119 -0.00002745 -0.00002245 3 B 5.0000 -0.00000851 0.00001495 -0.00000094 4 B 5.0000 -0.00000761 -0.00000311 -0.00002466 5 B 5.0000 -0.00003651 -0.00002101 -0.00003466 6 B 5.0000 -0.00001684 0.00001637 0.00001406 7 B 5.0000 0.00003649 -0.00003401 0.00000381 8 B 5.0000 -0.00000369 0.00001920 0.00000055 9 B 5.0000 -0.00001691 0.00001888 0.00000765 10 B 5.0000 0.00004158 0.00003097 0.00003947 11 B 5.0000 0.00005251 -0.00003177 0.00000163 12 B 5.0000 0.00001859 -0.00002517 0.00004221 Atomic Mass ----------- B 11.009310 Effective nuclear repulsion energy (a.u.) 391.3856836671 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 3 B | 1 B | 3.30058 | 1.74659 4 B | 1 B | 3.36293 | 1.77959 4 B | 3 B | 2.88634 | 1.52739 5 B | 1 B | 3.17114 | 1.67810 5 B | 2 B | 3.29742 | 1.74492 6 B | 3 B | 2.96370 | 1.56832 7 B | 2 B | 2.96389 | 1.56842 8 B | 1 B | 3.29756 | 1.74499 8 B | 4 B | 2.88679 | 1.52762 8 B | 7 B | 2.96510 | 1.56907 9 B | 2 B | 2.88640 | 1.52742 9 B | 5 B | 3.36610 | 1.78126 10 B | 5 B | 3.29949 | 1.74601 10 B | 6 B | 2.96507 | 1.56905 10 B | 9 B | 2.88720 | 1.52784 11 B | 2 B | 3.30039 | 1.74649 11 B | 5 B | 3.43960 | 1.82016 11 B | 9 B | 3.36279 | 1.77951 11 B | 10 B | 3.29812 | 1.74529 12 B | 1 B | 3.43921 | 1.81995 12 B | 3 B | 3.29758 | 1.74500 12 B | 4 B | 3.36724 | 1.78187 12 B | 8 B | 3.29999 | 1.74628 12 B | 11 B | 3.17065 | 1.67784 ------------------------------------------------------------------------------ number of included internuclear distances: 24 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 B | 3 B | 4 B | 65.45 3 B | 1 B | 5 B | 114.77 3 B | 1 B | 8 B | 96.23 1 B | 3 B | 12 B | 62.83 4 B | 1 B | 5 B | 149.39 1 B | 8 B | 4 B | 65.49 1 B | 4 B | 12 B | 61.46 5 B | 1 B | 8 B | 114.61 5 B | 1 B | 12 B | 90.06 1 B | 8 B | 12 B | 62.84 5 B | 2 B | 7 B | 67.58 5 B | 2 B | 9 B | 65.57 5 B | 2 B | 11 B | 62.84 7 B | 2 B | 9 B | 124.39 7 B | 2 B | 11 B | 67.58 9 B | 2 B | 11 B | 65.45 1 B | 3 B | 4 B | 65.45 1 B | 3 B | 6 B | 67.53 1 B | 3 B | 12 B | 62.83 4 B | 3 B | 6 B | 124.38 4 B | 3 B | 12 B | 65.59 6 B | 3 B | 12 B | 67.58 4 B | 3 B | 1 B | 65.45 4 B | 8 B | 1 B | 65.49 1 B | 4 B | 12 B | 61.46 3 B | 4 B | 8 B | 116.61 4 B | 3 B | 12 B | 65.59 4 B | 8 B | 12 B | 65.55 1 B | 5 B | 2 B | 114.70 1 B | 5 B | 9 B | 149.14 1 B | 5 B | 10 B | 114.49 1 B | 5 B | 11 B | 89.93 5 B | 2 B | 9 B | 65.57 2 B | 5 B | 10 B | 96.27 5 B | 2 B | 11 B | 62.84 5 B | 10 B | 9 B | 65.53 5 B | 9 B | 11 B | 61.48 5 B | 10 B | 11 B | 62.84 3 B | 6 B | 10 B | 174.52 2 B | 7 B | 8 B | 174.48 1 B | 8 B | 4 B | 65.49 1 B | 8 B | 7 B | 67.63 1 B | 8 B | 12 B | 62.84 4 B | 8 B | 7 B | 124.51 4 B | 8 B | 12 B | 65.55 7 B | 8 B | 12 B | 67.71 9 B | 2 B | 5 B | 65.57 2 B | 9 B | 10 B | 116.62 9 B | 2 B | 11 B | 65.45 9 B | 10 B | 5 B | 65.53 5 B | 9 B | 11 B | 61.48 9 B | 10 B | 11 B | 65.48 5 B | 10 B | 6 B | 67.70 5 B | 10 B | 9 B | 65.53 5 B | 10 B | 11 B | 62.84 6 B | 10 B | 9 B | 124.49 6 B | 10 B | 11 B | 67.64 9 B | 10 B | 11 B | 65.48 11 B | 2 B | 5 B | 62.84 11 B | 2 B | 9 B | 65.45 2 B | 11 B | 10 B | 96.24 2 B | 11 B | 12 B | 114.75 11 B | 9 B | 5 B | 61.48 11 B | 10 B | 5 B | 62.84 5 B | 11 B | 12 B | 90.07 11 B | 10 B | 9 B | 65.48 9 B | 11 B | 12 B | 149.37 10 B | 11 B | 12 B | 114.59 12 B | 3 B | 1 B | 62.83 12 B | 4 B | 1 B | 61.46 12 B | 8 B | 1 B | 62.84 1 B | 12 B | 11 B | 89.94 12 B | 3 B | 4 B | 65.59 3 B | 12 B | 8 B | 96.24 3 B | 12 B | 11 B | 114.72 12 B | 8 B | 4 B | 65.55 4 B | 12 B | 11 B | 149.15 8 B | 12 B | 11 B | 114.52 ------------------------------------------------------------------------------ number of included internuclear angles: 78 ============================================================================== Task times cpu: 36.6s wall: 46.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 0 0 0 0 0 0 0 0 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 0 bytes ACKNOWLEDGEMENT --------------- Please use the following acknowledgement where appropriate for results obtained with NWChem: High Performance Computational Chemistry Group, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. CITATION -------- Please use the following citation when publishing results obtained with NWChem: E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. Total times cpu: 10427.0s wall: 11149.1s MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 257 23 current total bytes 0 0 maximum total bytes 16422728 8064824 maximum total K-bytes 16423 8065 maximum total M-bytes 17 9