-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 967 NOT EQUIV ATOM Fe1 LOCAL ROTATION MATRIX 0.70711 -0.70711 0.00000 0.70711 0.70711 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.250 0.750 0.000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.250 0.000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM As1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.750 0.750 0.164 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.250 0.250 0.836 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM Ca1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.750 0.750 0.652 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.250 0.250 0.348 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM F 1 LOCAL ROTATION MATRIX 0.70711 -0.70711 0.00000 0.70711 0.70711 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.250 0.750 0.500 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.250 0.500 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 NON-SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 2 MB iff1-3,faciff 60 60 128 2.00000000000000 allocation of cfft,cfft1,ust,fft: 44 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 SPHERE MM = 0.265517472 0.000000000 L= 2 M= 0 SPHERE MM = 0.044556586 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.632676720 L= 4 M= 0 SPHERE MM = 0.364166708 0.000000000 L= 4 M= 4 SPHERE MM = 0.088004387 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 -0.050024443 L= 6 M= 0 SPHERE MM = -0.242026154 0.000000000 L= 6 M= 4 SPHERE MM = 0.774581577 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.632676720 L= 4 M=-4 SPHERE MM = 0.088004387 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 0.050024443 L= 6 M=-4 SPHERE MM = 0.774581577 0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.750 0.250 0.000 L= 0 M= 0 SPHERE MM = 0.624036757 0.000000000 L= 1 M= 0 SPHERE MM = 0.042061648 0.000000000 L= 2 M= 0 SPHERE MM = -0.012817839 0.000000000 L= 3 M= 0 SPHERE MM = -0.130269978 0.000000000 L= 4 M= 0 SPHERE MM = 0.133756890 0.000000000 L= 4 M= 4 SPHERE MM = -0.049299183 0.000000000 L= 5 M= 0 SPHERE MM = -0.027250739 0.000000000 L= 5 M= 4 SPHERE MM = 0.081739281 0.000000000 L= 6 M= 0 SPHERE MM = -0.036991002 0.000000000 L= 6 M= 4 SPHERE MM = -0.049758306 0.000000000 L= 4 M=-4 SPHERE MM = -0.049299183 0.000000000 L= 5 M=-4 SPHERE MM = 0.081739281 0.000000000 L= 6 M=-4 SPHERE MM = -0.049758306 0.000000000 ATOM= 3 Ca1 Z=20.00 LM= 10 POSITION= 0.750 0.750 0.164 L= 0 M= 0 SPHERE MM = 0.594398287 0.000000000 L= 1 M= 0 SPHERE MM = 0.000920755 0.000000000 L= 2 M= 0 SPHERE MM = 0.001836747 0.000000000 L= 3 M= 0 SPHERE MM = -0.025578946 0.000000000 L= 4 M= 0 SPHERE MM = 0.124147241 0.000000000 L= 4 M= 4 SPHERE MM = -0.036907887 0.000000000 L= 5 M= 0 SPHERE MM = -0.023182125 0.000000000 L= 5 M= 4 SPHERE MM = 0.172898984 0.000000000 L= 6 M= 0 SPHERE MM = -0.113708822 0.000000000 L= 6 M= 4 SPHERE MM = -0.142546273 0.000000000 L= 4 M=-4 SPHERE MM = -0.036907887 0.000000000 L= 5 M=-4 SPHERE MM = 0.172898984 0.000000000 L= 6 M=-4 SPHERE MM = -0.142546273 0.000000000 ATOM= 4 F 1 Z= 9.00 LM= 8 POSITION= 0.250 0.250 0.836 L= 0 M= 0 SPHERE MM = -0.097818350 0.000000000 L= 2 M= 0 SPHERE MM = 0.003649174 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.112951170 L= 4 M= 0 SPHERE MM = 0.075702739 0.000000000 L= 4 M= 4 SPHERE MM = 0.048170156 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.022054085 L= 6 M= 0 SPHERE MM = -0.081760614 0.000000000 L= 6 M= 4 SPHERE MM = 0.175990571 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.112951170 L= 4 M=-4 SPHERE MM = 0.048170156 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.022054085 L= 6 M=-4 SPHERE MM = 0.175990571 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.740977241 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.056988838 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.622851356 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.391303526 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.073485473 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.045236198 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.237414615 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.763935422 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.622851356 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.073485473 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.045236198 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.763935422 0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.750 0.750 0.164 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.036338883 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.038581655 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.013645321 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.132881082 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.133067663 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.049064873 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.026869492 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.079598544 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.036631669 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.049651789 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.049064873 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.079598544 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.049651789 0.000000000 ATOM= 3 Ca1 Z=20.00 LM= 10 POSITION= 0.750 0.750 0.652 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.219208441 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.001481732 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.001626959 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.031707168 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.120952983 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.037531627 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.022749404 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.170599506 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.113595508 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.142855446 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.037531627 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.170599506 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.142855446 0.000000000 ATOM= 4 F 1 Z= 9.00 LM= 8 POSITION= 0.250 0.750 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.779159356 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.000931408 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.107013485 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.072172893 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.045562482 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.021313554 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.080795550 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.174162305 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.107013485 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.045562482 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.021313554 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.174162305 0.000000000 ATOM= 1 Fe1 Z=26.00 LM= 8 POSITION= 0.250 0.750 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.006494713 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.012432252 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.009825364 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.027136818 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.014518914 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.004788245 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.004611539 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.010646155 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.009825364 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.014518914 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.004788245 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.010646155 0.000000000 ATOM= 2 As1 Z=33.00 LM= 10 POSITION= 0.750 0.750 0.164 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.660375640 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.003479993 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000827482 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.002611104 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000689227 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000234310 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000381247 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.002140737 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000359333 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000106516 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000234310 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.002140737 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000106516 0.000000000 ATOM= 3 Ca1 Z=20.00 LM= 10 POSITION= 0.750 0.750 0.652 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.813606728 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.002402487 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.000209788 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.006128222 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.003194258 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000623740 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000432720 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.002299478 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000113314 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000309173 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000623740 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.002299478 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000309173 0.000000000 ATOM= 4 F 1 Z= 9.00 LM= 8 POSITION= 0.250 0.750 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.681341005 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002717765 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.005937685 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.003529846 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.002607673 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.000740531 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000965064 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.001828267 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.005937685 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.002607673 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.000740531 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.001828267 0.000000000 1 ---------------------------------------- C O N V E R G E N C E PARAMETERS ---------------------------------------- CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =28.55036 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.97746 *10**21 V / m**2 V20 TOT/SRF= 0.84650 -0.02289 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48873 0.00000 0.00000 -0.48873 0.00000 0.00000 0.00000 -0.48873 0.00000 0.00000 -0.48873 0.00000 0.00000 0.00000 0.97746 0.00000 0.00000 0.97746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 amass, r0: 74.9000015258789 9.559009111652138E-005 nuc: 1 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39431 *10**21 V / m**2 V20 TOT/SRF= -3.80559 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19716 0.00000 0.00000 2.19716 0.00000 0.00000 0.00000 2.19716 0.00000 0.00000 2.19716 0.00000 0.00000 0.00000 -4.39431 0.00000 0.00000 -4.39431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 amass, r0: 40.0000000000000 7.755424908557492E-005 nuc: 1 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04184 *10**21 V / m**2 V20 TOT/SRF= -0.03623 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02092 0.00000 0.00000 0.02092 0.00000 0.00000 0.00000 0.02092 0.00000 0.00000 0.02092 0.00000 0.00000 0.00000 -0.04184 0.00000 0.00000 -0.04184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 amass, r0: 19.0000000000000 6.051134418806754E-005 nuc: 1 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30505 *10**21 V / m**2 V20 TOT/SRF= 1.13021 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65253 0.00000 0.00000 -0.65253 0.00000 0.00000 0.00000 -0.65253 0.00000 0.00000 -0.65253 0.00000 0.00000 0.00000 1.30505 0.00000 0.00000 1.30505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.67230 -0.67935 0.00705 4 -0.68272 -0.68706 0.00434 6 -0.69902 -0.69919 0.00016 8 -0.71381 -0.71038 -0.00343 10 -0.72055 -0.71559 -0.00497 12 -0.71643 -0.71240 -0.00404 14 -0.70316 -0.70229 -0.00087 16 -0.68651 -0.68987 0.00336 18 -0.67403 -0.68063 0.00660 20 -0.67124 -0.67857 0.00733 22 -0.67932 -0.68454 0.00523 24 -0.69479 -0.69602 0.00123 26 -0.71066 -0.70797 -0.00268 28 -0.71985 -0.71504 -0.00481 30 -0.71847 -0.71397 -0.00450 32 -0.70708 -0.70525 -0.00182 34 -0.69057 -0.69288 0.00231 36 -0.67639 -0.68238 0.00599 38 -0.64820 -0.65663 0.00843 40 -0.66671 -0.67342 0.00671 42 -0.71876 -0.71777 -0.00098 44 -0.77954 -0.77208 -0.00745 46 -0.81943 -0.81165 -0.00778 48 -0.82418 -0.81659 -0.00759 50 -0.79227 -0.78433 -0.00794 52 -0.73452 -0.73133 -0.00319 54 -0.67709 -0.68242 0.00533 56 -0.64934 -0.65771 0.00837 58 -0.65859 -0.66620 0.00761 60 -0.70355 -0.70488 0.00133 62 -0.76541 -0.75889 -0.00651 64 -0.81243 -0.80445 -0.00798 66 -0.82657 -0.81911 -0.00747 68 -0.80331 -0.79524 -0.00807 70 -0.75025 -0.74517 -0.00508 72 -0.68949 -0.69300 0.00350 74 -0.65280 -0.66092 0.00812 76 -0.64289 -0.64031 -0.00258 78 -0.69023 -0.69326 0.00303 80 -0.78376 -0.78220 -0.00155 82 -0.86828 -0.87042 0.00215 84 -0.90647 -0.91336 0.00690 86 -0.88312 -0.88693 0.00381 88 -0.80770 -0.80612 -0.00158 90 -0.71108 -0.71323 0.00215 92 -0.64933 -0.64892 -0.00041 94 -0.63932 -0.63509 -0.00422 96 -0.67277 -0.67565 0.00288 98 -0.75901 -0.75829 -0.00072 100 -0.85047 -0.85098 0.00051 102 -0.90248 -0.90881 0.00633 104 -0.89463 -0.89989 0.00526 106 -0.83012 -0.82930 -0.00082 108 -0.73440 -0.73509 0.00069 110 -0.65916 -0.66077 0.00162 112 -0.64245 -0.63153 -0.01092 114 -0.66385 -0.66163 -0.00222 116 -0.74156 -0.74183 0.00028 118 -0.84143 -0.84119 -0.00024 120 -0.91047 -0.91428 0.00380 122 -0.91904 -0.92345 0.00441 124 -0.86298 -0.86375 0.00077 126 -0.76712 -0.76652 -0.00060 128 -0.67786 -0.67783 -0.00002 130 -0.64359 -0.63346 -0.01013 132 -0.65377 -0.64866 -0.00511 134 -0.71739 -0.71843 0.00103 136 -0.81788 -0.81695 -0.00093 138 -0.89800 -0.90093 0.00294 140 -0.92339 -0.92812 0.00472 142 -0.88200 -0.88389 0.00189 144 -0.79288 -0.79180 -0.00107 146 -0.69585 -0.69692 0.00107 148 -0.64720 -0.63921 -0.00800 150 -0.67147 -0.67798 0.00651 152 -0.71952 -0.72182 0.00230 154 -0.78596 -0.78506 -0.00090 156 -0.84074 -0.83753 -0.00321 158 -0.86556 -0.86003 -0.00553 160 -0.85033 -0.84639 -0.00394 162 -0.80163 -0.80019 -0.00144 164 -0.73577 -0.73707 0.00130 166 -0.67981 -0.68547 0.00566 168 -0.66632 -0.67336 0.00704 170 -0.70439 -0.70781 0.00342 172 -0.76948 -0.76919 -0.00029 174 -0.82927 -0.82673 -0.00254 176 -0.86294 -0.85773 -0.00521 178 -0.85781 -0.85316 -0.00465 180 -0.81615 -0.81419 -0.00196 182 -0.75259 -0.75303 0.00044 184 -0.69095 -0.69554 0.00459 186 -0.75724 -0.75701 -0.00024 188 -0.76388 -0.76349 -0.00039 190 -0.77237 -0.77271 0.00034 192 -0.77010 -0.77011 0.00001 194 -0.76016 -0.75980 -0.00036 196 -0.75834 -0.75805 -0.00029 198 -0.76784 -0.76763 -0.00021 200 -0.77296 -0.77341 0.00045 202 -0.76656 -0.76627 -0.00030 204 -0.75774 -0.75748 -0.00026 206 -0.76130 -0.76092 -0.00039 208 -0.77103 -0.77116 0.00013 210 -0.77179 -0.77203 0.00025 212 -0.76256 -0.76216 -0.00040 214 -0.75737 -0.75713 -0.00024 216 -0.76523 -0.76488 -0.00035 218 -0.77276 -0.77318 0.00042 220 -0.76903 -0.76892 -0.00011 222 -0.75916 -0.75883 -0.00033 224 -0.86068 -0.85572 -0.00496 226 -0.82290 -0.82066 -0.00224 228 -0.76106 -0.76112 0.00006 230 -0.69742 -0.70143 0.00401 232 -0.66501 -0.67219 0.00718 234 -0.68506 -0.69021 0.00515 236 -0.74414 -0.74499 0.00085 238 -0.80905 -0.80736 -0.00170 240 -0.85435 -0.85005 -0.00430 242 -0.86457 -0.85916 -0.00541 244 -0.83522 -0.83236 -0.00286 246 -0.77780 -0.77719 -0.00060 248 -0.71178 -0.71463 0.00285 250 -0.66848 -0.67529 0.00682 252 -0.67526 -0.68138 0.00612 254 -0.72754 -0.72932 0.00178 256 -0.79392 -0.79275 -0.00117 258 -0.84578 -0.84221 -0.00357 260 -0.92394 -0.92871 0.00476 262 -0.89041 -0.89284 0.00243 264 -0.80552 -0.80444 -0.00108 266 -0.70623 -0.70740 0.00117 268 -0.65008 -0.64348 -0.00660 270 -0.64506 -0.63586 -0.00920 272 -0.68637 -0.68704 0.00067 274 -0.78004 -0.77913 -0.00091 276 -0.87284 -0.87417 0.00133 278 -0.92175 -0.92636 0.00461 280 -0.90470 -0.90810 0.00340 282 -0.82987 -0.82923 -0.00064 284 -0.72922 -0.72993 0.00071 286 -0.65834 -0.65472 -0.00361 288 -0.64273 -0.63201 -0.01072 290 -0.67035 -0.66935 -0.00100 292 -0.75424 -0.75406 -0.00018 294 -0.85249 -0.85273 0.00024 296 -0.91527 -0.91941 0.00414 298 -0.89903 -0.90488 0.00585 300 -0.84059 -0.84038 -0.00021 302 -0.74662 -0.74656 -0.00006 304 -0.66548 -0.66785 0.00237 306 -0.63846 -0.63378 -0.00468 308 -0.65379 -0.65445 0.00066 310 -0.72250 -0.72396 0.00146 312 -0.81914 -0.81785 -0.00129 314 -0.88931 -0.89388 0.00457 316 -0.90497 -0.91165 0.00668 318 -0.85972 -0.86103 0.00131 320 -0.77143 -0.77020 -0.00123 322 -0.68103 -0.68413 0.00310 324 -0.64078 -0.63727 -0.00350 326 -0.64572 -0.64420 -0.00152 328 -0.70028 -0.70298 0.00270 330 -0.79588 -0.79421 -0.00167 332 -0.87609 -0.87908 0.00299 334 -0.82688 -0.81942 -0.00745 336 -0.80812 -0.80007 -0.00805 338 -0.75793 -0.75207 -0.00586 340 -0.69635 -0.69879 0.00245 342 -0.65540 -0.66331 0.00791 344 -0.65078 -0.65905 0.00827 346 -0.68306 -0.68753 0.00447 348 -0.74242 -0.73824 -0.00418 350 -0.79802 -0.78997 -0.00804 352 -0.82567 -0.81816 -0.00751 354 -0.81620 -0.80832 -0.00789 356 -0.77262 -0.76558 -0.00704 358 -0.71105 -0.71122 0.00018 360 -0.66236 -0.66957 0.00721 362 -0.64848 -0.65690 0.00842 364 -0.67163 -0.67771 0.00608 366 -0.72661 -0.72449 -0.00211 368 -0.78610 -0.77835 -0.00775 370 -0.82209 -0.81441 -0.00768 372 -0.71924 -0.71457 -0.00467 374 -0.70892 -0.70665 -0.00227 376 -0.69267 -0.69444 0.00177 378 -0.67779 -0.68341 0.00562 380 -0.67097 -0.67837 0.00740 382 -0.67514 -0.68145 0.00632 384 -0.68852 -0.69136 0.00284 386 -0.70515 -0.70380 -0.00136 388 -0.71753 -0.71324 -0.00429 390 -0.72029 -0.71538 -0.00491 392 -0.71229 -0.70922 -0.00307 394 -0.69691 -0.69760 0.00069 396 -0.68097 -0.68576 0.00480 398 -0.67168 -0.67889 0.00721 400 -0.67308 -0.67993 0.00685 402 -0.68458 -0.68844 0.00386 404 -0.70111 -0.70075 -0.00036 406 -0.71519 -0.71144 -0.00375 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.41598E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.380 and MAX DIFF: 0.41598E-02 0.10920E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.86648 -0.86658 0.00010 4 -0.86631 -0.86645 0.00013 6 -0.86624 -0.86639 0.00015 8 -0.86638 -0.86650 0.00012 10 -0.86650 -0.86660 0.00009 12 -0.86642 -0.86653 0.00011 14 -0.86626 -0.86641 0.00014 16 -0.86628 -0.86642 0.00014 18 -0.86644 -0.86655 0.00011 20 -0.86650 -0.86659 0.00009 22 -0.86636 -0.86648 0.00012 24 -0.86624 -0.86639 0.00015 26 -0.86633 -0.86646 0.00013 28 -0.86649 -0.86659 0.00010 30 -0.86646 -0.86656 0.00010 32 -0.86629 -0.86643 0.00014 34 -0.86625 -0.86640 0.00015 36 -0.86640 -0.86652 0.00011 38 -0.89731 -0.89673 -0.00059 40 -0.89518 -0.89495 -0.00023 42 -0.89215 -0.89241 0.00027 44 -0.89300 -0.89313 0.00013 46 -0.89640 -0.89596 -0.00043 48 -0.89697 -0.89644 -0.00053 50 -0.89382 -0.89381 -0.00001 52 -0.89192 -0.89222 0.00030 54 -0.89427 -0.89418 -0.00008 56 -0.89716 -0.89660 -0.00056 58 -0.89603 -0.89565 -0.00037 60 -0.89266 -0.89284 0.00018 62 -0.89237 -0.89260 0.00023 64 -0.89562 -0.89531 -0.00031 66 -0.89727 -0.89670 -0.00058 68 -0.89473 -0.89457 -0.00016 70 -0.89200 -0.89229 0.00029 72 -0.89339 -0.89345 0.00006 74 -0.89671 -0.89623 -0.00049 76 -0.92656 -0.92600 -0.00056 78 -0.91498 -0.91546 0.00047 80 -0.91013 -0.91102 0.00089 82 -0.91962 -0.91969 0.00007 84 -0.92851 -0.92778 -0.00073 86 -0.92274 -0.92252 -0.00021 88 -0.91143 -0.91221 0.00078 90 -0.91243 -0.91313 0.00069 92 -0.92416 -0.92382 -0.00034 94 -0.92811 -0.92742 -0.00069 96 -0.91803 -0.91823 0.00021 98 -0.90986 -0.91077 0.00091 100 -0.91646 -0.91681 0.00035 102 -0.92745 -0.92682 -0.00064 104 -0.92545 -0.92499 -0.00046 106 -0.91363 -0.91422 0.00059 108 -0.91066 -0.91150 0.00084 110 -0.92121 -0.92113 -0.00008 112 -0.93459 -0.93431 -0.00028 114 -0.92275 -0.92279 0.00003 116 -0.90631 -0.90640 0.00009 118 -0.91088 -0.91102 0.00014 120 -0.92949 -0.92936 -0.00013 122 -0.93268 -0.93246 -0.00022 124 -0.91530 -0.91543 0.00014 126 -0.90509 -0.90516 0.00007 128 -0.91774 -0.91785 0.00011 130 -0.93373 -0.93348 -0.00025 132 -0.92744 -0.92737 -0.00007 134 -0.90903 -0.90916 0.00013 136 -0.90750 -0.90761 0.00011 138 -0.92517 -0.92515 -0.00002 140 -0.93437 -0.93410 -0.00027 142 -0.92025 -0.92033 0.00008 144 -0.90550 -0.90557 0.00008 146 -0.91299 -0.91313 0.00014 148 -0.93125 -0.93107 -0.00018 150 -0.90603 -0.90639 0.00036 152 -0.88978 -0.88954 -0.00024 154 -0.88330 -0.88244 -0.00086 156 -0.89616 -0.89630 0.00014 158 -0.90888 -0.90924 0.00036 160 -0.90055 -0.90083 0.00028 162 -0.88502 -0.88435 -0.00066 164 -0.88634 -0.88581 -0.00053 166 -0.90259 -0.90291 0.00032 168 -0.90829 -0.90865 0.00036 170 -0.89394 -0.89398 0.00003 172 -0.88295 -0.88205 -0.00090 174 -0.89180 -0.89170 -0.00009 176 -0.90733 -0.90769 0.00036 178 -0.90444 -0.90478 0.00034 180 -0.88794 -0.88756 -0.00038 182 -0.88399 -0.88322 -0.00078 184 -0.89839 -0.89861 0.00022 186 -0.87380 -0.87388 0.00008 188 -0.86812 -0.86835 0.00022 190 -0.86046 -0.86049 0.00003 192 -0.86257 -0.86270 0.00013 194 -0.87133 -0.87150 0.00017 196 -0.87287 -0.87299 0.00012 198 -0.86462 -0.86482 0.00020 200 -0.85990 -0.85989 -0.00001 202 -0.86576 -0.86598 0.00022 204 -0.87338 -0.87348 0.00010 206 -0.87035 -0.87055 0.00019 208 -0.86171 -0.86181 0.00010 210 -0.86100 -0.86106 0.00006 212 -0.86927 -0.86949 0.00021 214 -0.87370 -0.87378 0.00008 216 -0.86694 -0.86717 0.00023 218 -0.86008 -0.86009 0.00000 220 -0.86355 -0.86372 0.00017 222 -0.87218 -0.87232 0.00014 224 -0.85296 -0.85231 -0.00065 226 -0.85043 -0.85063 0.00020 228 -0.84939 -0.84993 0.00053 230 -0.85143 -0.85131 -0.00013 232 -0.85339 -0.85259 -0.00080 234 -0.85211 -0.85176 -0.00036 236 -0.84967 -0.85012 0.00045 238 -0.84988 -0.85026 0.00038 240 -0.85243 -0.85196 -0.00046 242 -0.85330 -0.85253 -0.00077 244 -0.85109 -0.85107 -0.00001 246 -0.84934 -0.84989 0.00055 248 -0.85075 -0.85085 0.00010 250 -0.85315 -0.85244 -0.00072 252 -0.85271 -0.85215 -0.00056 254 -0.85014 -0.85044 0.00030 256 -0.84951 -0.85001 0.00050 258 -0.85178 -0.85153 -0.00024 260 -0.85016 -0.85040 0.00023 262 -0.85045 -0.85052 0.00008 264 -0.85085 -0.85071 -0.00015 266 -0.85074 -0.85066 -0.00008 268 -0.85029 -0.85045 0.00017 270 -0.85021 -0.85042 0.00021 272 -0.85063 -0.85061 -0.00002 274 -0.85088 -0.85072 -0.00016 276 -0.85057 -0.85058 0.00001 278 -0.85018 -0.85041 0.00022 280 -0.85034 -0.85047 0.00014 282 -0.85079 -0.85068 -0.00011 284 -0.85082 -0.85069 -0.00013 286 -0.85039 -0.85050 0.00011 288 -0.85017 -0.85040 0.00023 290 -0.85051 -0.85055 0.00004 292 -0.85087 -0.85072 -0.00016 294 -0.85069 -0.85063 -0.00006 296 -0.85024 -0.85043 0.00019 298 -0.85528 -0.85603 0.00074 300 -0.85623 -0.85591 -0.00032 302 -0.85663 -0.85585 -0.00077 304 -0.85585 -0.85595 0.00011 306 -0.85512 -0.85605 0.00092 308 -0.85559 -0.85599 0.00039 310 -0.85652 -0.85587 -0.00065 312 -0.85644 -0.85588 -0.00056 314 -0.85548 -0.85600 0.00052 316 -0.85516 -0.85604 0.00089 318 -0.85598 -0.85594 -0.00004 320 -0.85665 -0.85585 -0.00080 322 -0.85611 -0.85592 -0.00019 324 -0.85521 -0.85604 0.00083 326 -0.85537 -0.85601 0.00064 328 -0.85634 -0.85589 -0.00045 330 -0.85658 -0.85586 -0.00072 332 -0.85572 -0.85597 0.00025 334 -0.86066 -0.86091 0.00024 336 -0.86088 -0.86082 -0.00006 338 -0.86119 -0.86070 -0.00049 340 -0.86110 -0.86073 -0.00037 342 -0.86076 -0.86087 0.00011 344 -0.86070 -0.86089 0.00020 346 -0.86102 -0.86077 -0.00025 348 -0.86121 -0.86069 -0.00053 350 -0.86097 -0.86078 -0.00019 352 -0.86068 -0.86090 0.00022 354 -0.86079 -0.86085 0.00006 356 -0.86114 -0.86072 -0.00042 358 -0.86117 -0.86071 -0.00046 360 -0.86084 -0.86084 0.00000 362 -0.86067 -0.86091 0.00024 364 -0.86093 -0.86080 -0.00013 366 -0.86121 -0.86069 -0.00052 368 -0.86106 -0.86075 -0.00032 370 -0.86072 -0.86088 0.00016 372 -0.86346 -0.86361 0.00015 374 -0.86348 -0.86360 0.00013 376 -0.86349 -0.86360 0.00011 378 -0.86347 -0.86361 0.00014 380 -0.86346 -0.86361 0.00016 382 -0.86347 -0.86361 0.00014 384 -0.86348 -0.86360 0.00012 386 -0.86348 -0.86360 0.00012 388 -0.86346 -0.86361 0.00015 390 -0.86346 -0.86361 0.00016 392 -0.86347 -0.86361 0.00013 394 -0.86349 -0.86360 0.00011 396 -0.86348 -0.86360 0.00013 398 -0.86346 -0.86361 0.00016 400 -0.86346 -0.86361 0.00015 402 -0.86348 -0.86360 0.00012 404 -0.86348 -0.86360 0.00012 406 -0.86347 -0.86361 0.00014 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.38971E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.110 and MAX DIFF: 0.38971E-03 0.93680E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.56598 -0.56823 0.00225 4 -0.56500 -0.56803 0.00304 6 -0.56457 -0.56795 0.00338 8 -0.56539 -0.56811 0.00272 10 -0.56615 -0.56827 0.00212 12 -0.56566 -0.56817 0.00251 14 -0.56469 -0.56797 0.00329 16 -0.56477 -0.56799 0.00322 18 -0.56578 -0.56819 0.00241 20 -0.56612 -0.56826 0.00215 22 -0.56526 -0.56809 0.00283 24 -0.56455 -0.56795 0.00340 26 -0.56512 -0.56806 0.00294 28 -0.56606 -0.56825 0.00219 30 -0.56589 -0.56822 0.00232 32 -0.56488 -0.56801 0.00313 34 -0.56462 -0.56796 0.00334 36 -0.56553 -0.56814 0.00261 38 -0.57085 -0.57649 0.00564 40 -0.57862 -0.57392 -0.00470 42 -0.58571 -0.57027 -0.01544 44 -0.58438 -0.57130 -0.01308 46 -0.57435 -0.57539 0.00104 48 -0.57218 -0.57608 0.00390 50 -0.58258 -0.57229 -0.01029 52 -0.58596 -0.56999 -0.01596 54 -0.58139 -0.57282 -0.00857 56 -0.57145 -0.57631 0.00486 58 -0.57570 -0.57495 -0.00075 60 -0.58499 -0.57089 -0.01410 62 -0.58542 -0.57054 -0.01488 64 -0.57714 -0.57445 -0.00269 66 -0.57101 -0.57645 0.00544 68 -0.58006 -0.57338 -0.00668 70 -0.58588 -0.57009 -0.01579 72 -0.58358 -0.57177 -0.01181 74 -0.57316 -0.57577 0.00261 76 -0.56990 -0.58410 0.01419 78 -0.55795 -0.57146 0.01350 80 -0.57696 -0.56613 -0.01083 82 -0.54991 -0.57653 0.02662 84 -0.58198 -0.58623 0.00425 86 -0.55407 -0.57993 0.02585 88 -0.57166 -0.56756 -0.00409 90 -0.56752 -0.56866 0.00113 92 -0.55868 -0.58149 0.02281 94 -0.57931 -0.58579 0.00649 96 -0.55090 -0.57478 0.02388 98 -0.57801 -0.56584 -0.01217 100 -0.55376 -0.57308 0.01932 102 -0.57514 -0.58507 0.00994 104 -0.56419 -0.58289 0.01870 106 -0.56277 -0.56997 0.00720 108 -0.57484 -0.56671 -0.00813 110 -0.55101 -0.57826 0.02725 112 -0.64766 -0.58674 -0.06093 114 -0.56336 -0.57794 0.01458 116 -0.58043 -0.56544 -0.01500 118 -0.56593 -0.56896 0.00303 120 -0.60447 -0.58295 -0.02152 122 -0.63081 -0.58532 -0.04549 124 -0.55407 -0.57233 0.01826 126 -0.58260 -0.56449 -0.01811 128 -0.55244 -0.57418 0.02174 130 -0.64001 -0.58610 -0.05391 132 -0.58946 -0.58143 -0.00802 134 -0.57238 -0.56755 -0.00484 136 -0.57733 -0.56636 -0.01098 138 -0.57519 -0.57975 0.00456 140 -0.64573 -0.58658 -0.05915 142 -0.55549 -0.57606 0.02058 144 -0.58200 -0.56481 -0.01720 146 -0.55920 -0.57057 0.01137 148 -0.61867 -0.58426 -0.03441 150 -0.55255 -0.57707 0.02452 152 -0.58056 -0.57764 -0.00292 154 -0.58046 -0.57788 -0.00258 156 -0.56016 -0.57741 0.01725 158 -0.56042 -0.57697 0.01655 160 -0.55044 -0.57726 0.02682 162 -0.58433 -0.57781 -0.00652 164 -0.58522 -0.57776 -0.00745 166 -0.54919 -0.57719 0.02800 168 -0.55844 -0.57699 0.01855 170 -0.56745 -0.57749 0.01004 172 -0.57927 -0.57789 -0.00138 174 -0.57470 -0.57757 0.00287 176 -0.55560 -0.57703 0.02143 178 -0.55013 -0.57712 0.02700 180 -0.58413 -0.57770 -0.00643 182 -0.58241 -0.57785 -0.00456 184 -0.55419 -0.57733 0.02314 186 -0.58489 -0.57391 -0.01097 188 -0.59129 -0.58327 -0.00802 190 -0.59512 -0.59656 0.00144 192 -0.59500 -0.59281 -0.00219 194 -0.58783 -0.57794 -0.00990 196 -0.58601 -0.57542 -0.01059 198 -0.59410 -0.58923 -0.00487 200 -0.59498 -0.59757 0.00258 202 -0.59333 -0.58727 -0.00606 204 -0.58540 -0.57459 -0.01080 206 -0.58895 -0.57955 -0.00940 208 -0.59516 -0.59432 -0.00084 210 -0.59518 -0.59558 0.00040 212 -0.59012 -0.58135 -0.00878 214 -0.58502 -0.57409 -0.01093 216 -0.59238 -0.58526 -0.00712 218 -0.59504 -0.59723 0.00219 220 -0.59465 -0.59110 -0.00356 222 -0.58684 -0.57654 -0.01029 224 -0.58814 -0.58929 0.00115 226 -0.60299 -0.60078 -0.00221 228 -0.60063 -0.60562 0.00499 230 -0.60068 -0.59617 -0.00451 232 -0.58267 -0.58735 0.00467 234 -0.59641 -0.59308 -0.00333 236 -0.60170 -0.60431 0.00262 238 -0.60231 -0.60332 0.00101 240 -0.59370 -0.59166 -0.00204 242 -0.58386 -0.58775 0.00388 244 -0.60201 -0.59775 -0.00426 246 -0.60037 -0.60588 0.00551 248 -0.60276 -0.59930 -0.00346 250 -0.58574 -0.58840 0.00266 252 -0.59087 -0.59039 -0.00048 254 -0.60279 -0.60213 -0.00066 256 -0.60110 -0.60509 0.00399 258 -0.59879 -0.59460 -0.00419 260 -0.60181 -0.60314 0.00133 262 -0.60164 -0.60273 0.00109 264 -0.59835 -0.60215 0.00380 266 -0.59953 -0.60231 0.00279 268 -0.60202 -0.60297 0.00094 270 -0.60195 -0.60308 0.00113 272 -0.60050 -0.60247 0.00198 274 -0.59801 -0.60211 0.00409 276 -0.60094 -0.60256 0.00161 278 -0.60188 -0.60311 0.00123 280 -0.60198 -0.60290 0.00091 282 -0.59907 -0.60225 0.00318 284 -0.59867 -0.60219 0.00352 286 -0.60186 -0.60282 0.00096 288 -0.60183 -0.60314 0.00130 290 -0.60133 -0.60265 0.00131 292 -0.59813 -0.60212 0.00399 294 -0.60001 -0.60239 0.00238 296 -0.60200 -0.60303 0.00102 298 -0.60158 -0.60607 0.00449 300 -0.60544 -0.60093 -0.00451 302 -0.60695 -0.59876 -0.00819 304 -0.60394 -0.60299 -0.00094 306 -0.60089 -0.60694 0.00605 308 -0.60289 -0.60438 0.00148 310 -0.60655 -0.59935 -0.00721 312 -0.60624 -0.59979 -0.00645 314 -0.60241 -0.60501 0.00260 316 -0.60104 -0.60676 0.00573 318 -0.60446 -0.60228 -0.00218 320 -0.60703 -0.59864 -0.00839 322 -0.60496 -0.60159 -0.00338 324 -0.60127 -0.60647 0.00520 326 -0.60197 -0.60558 0.00362 328 -0.60587 -0.60033 -0.00554 330 -0.60679 -0.59900 -0.00779 332 -0.60341 -0.60370 0.00029 334 -0.60282 -0.60369 0.00086 336 -0.60310 -0.60234 -0.00077 338 -0.60328 -0.60042 -0.00286 340 -0.60326 -0.60096 -0.00230 342 -0.60296 -0.60311 0.00015 344 -0.60288 -0.60347 0.00059 346 -0.60322 -0.60148 -0.00174 348 -0.60328 -0.60027 -0.00301 350 -0.60319 -0.60176 -0.00143 352 -0.60285 -0.60359 0.00074 354 -0.60301 -0.60287 -0.00014 356 -0.60327 -0.60074 -0.00253 358 -0.60328 -0.60056 -0.00272 360 -0.60306 -0.60261 -0.00044 362 -0.60283 -0.60366 0.00083 364 -0.60315 -0.60205 -0.00110 366 -0.60328 -0.60032 -0.00296 368 -0.60324 -0.60121 -0.00203 370 -0.60291 -0.60331 0.00039 372 -0.60061 -0.60285 0.00224 374 -0.60065 -0.60273 0.00208 376 -0.60067 -0.60269 0.00201 378 -0.60063 -0.60278 0.00215 380 -0.60060 -0.60287 0.00227 382 -0.60062 -0.60281 0.00219 384 -0.60067 -0.60270 0.00203 386 -0.60066 -0.60271 0.00205 388 -0.60062 -0.60283 0.00221 390 -0.60060 -0.60286 0.00227 392 -0.60064 -0.60276 0.00212 394 -0.60067 -0.60268 0.00201 396 -0.60065 -0.60275 0.00210 398 -0.60060 -0.60286 0.00226 400 -0.60061 -0.60284 0.00223 402 -0.60066 -0.60272 0.00206 404 -0.60067 -0.60269 0.00202 406 -0.60063 -0.60280 0.00217 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.13125E-01 ATOM 3 LARGEST SIGMA AT R(781)= 2.190 and MAX DIFF: 0.13125E-01 0.60929E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.58555 -0.58571 0.00016 4 -0.58767 -0.58639 -0.00128 6 -0.59116 -0.58780 -0.00336 8 -0.59398 -0.58946 -0.00452 10 -0.59498 -0.59034 -0.00464 12 -0.59439 -0.58979 -0.00460 14 -0.59201 -0.58823 -0.00378 16 -0.58848 -0.58668 -0.00180 18 -0.58589 -0.58581 -0.00008 20 -0.58535 -0.58565 0.00030 22 -0.58696 -0.58615 -0.00081 24 -0.59026 -0.58739 -0.00287 26 -0.59343 -0.58908 -0.00436 28 -0.59489 -0.59025 -0.00464 30 -0.59469 -0.59006 -0.00463 32 -0.59277 -0.58866 -0.00411 34 -0.58936 -0.58702 -0.00234 36 -0.58636 -0.58596 -0.00041 38 -0.58075 -0.58090 0.00015 40 -0.57793 -0.57958 0.00165 42 -0.58328 -0.58067 -0.00261 44 -0.59643 -0.59001 -0.00641 46 -0.58729 -0.60167 0.01438 48 -0.58530 -0.60339 0.01809 50 -0.59555 -0.59321 -0.00234 52 -0.58761 -0.58222 -0.00539 54 -0.57745 -0.57928 0.00183 56 -0.58052 -0.58078 0.00027 58 -0.57888 -0.58003 0.00114 60 -0.57991 -0.57970 -0.00021 62 -0.59517 -0.58700 -0.00818 64 -0.59007 -0.59927 0.00920 66 -0.58429 -0.60429 0.02000 68 -0.59312 -0.59637 0.00326 70 -0.59195 -0.58436 -0.00760 72 -0.57798 -0.57928 0.00130 74 -0.57985 -0.58047 0.00062 76 -0.57881 -0.58026 0.00145 78 -0.57073 -0.57115 0.00043 80 -0.59165 -0.57885 -0.01280 82 -0.59374 -0.60915 0.01541 84 -0.63505 -0.63062 -0.00443 86 -0.60315 -0.61693 0.01377 88 -0.59590 -0.58506 -0.01083 90 -0.56938 -0.57057 0.00119 92 -0.58096 -0.57797 -0.00298 94 -0.57565 -0.58181 0.00616 96 -0.57543 -0.57291 -0.00252 98 -0.58247 -0.57429 -0.00819 100 -0.59127 -0.60080 0.00953 102 -0.62816 -0.62816 0.00000 104 -0.61625 -0.62345 0.00720 106 -0.59409 -0.59256 -0.00153 108 -0.57360 -0.57154 -0.00206 110 -0.57979 -0.57536 -0.00443 112 -0.56773 -0.57794 0.01021 114 -0.57622 -0.57083 -0.00539 116 -0.56963 -0.56843 -0.00121 118 -0.58498 -0.59423 0.00925 120 -0.65042 -0.63044 -0.01997 122 -0.67035 -0.63591 -0.03443 124 -0.58571 -0.60396 0.01825 126 -0.58118 -0.57207 -0.00910 128 -0.57045 -0.56847 -0.00198 130 -0.56977 -0.57738 0.00761 132 -0.57758 -0.57345 -0.00413 134 -0.56327 -0.56680 0.00353 136 -0.59058 -0.58529 -0.00529 138 -0.62463 -0.62284 -0.00179 140 -0.68087 -0.63877 -0.04209 142 -0.60013 -0.61376 0.01363 144 -0.59043 -0.57776 -0.01266 146 -0.56442 -0.56695 0.00253 148 -0.57432 -0.57578 0.00146 150 -0.56189 -0.56525 0.00336 152 -0.56571 -0.57030 0.00459 154 -0.58853 -0.58284 -0.00569 156 -0.57457 -0.59928 0.02471 158 -0.59938 -0.60847 0.00909 160 -0.57984 -0.60273 0.02289 162 -0.58538 -0.58695 0.00157 164 -0.57194 -0.57271 0.00077 166 -0.56105 -0.56593 0.00487 168 -0.56263 -0.56486 0.00223 170 -0.56207 -0.56839 0.00633 172 -0.58622 -0.57903 -0.00719 174 -0.57439 -0.59536 0.02098 176 -0.59507 -0.60746 0.01239 178 -0.58773 -0.60551 0.01778 180 -0.57913 -0.59118 0.01205 182 -0.57965 -0.57563 -0.00403 184 -0.56080 -0.56696 0.00615 186 -0.58331 -0.57116 -0.01215 188 -0.58651 -0.57656 -0.00995 190 -0.58823 -0.58423 -0.00400 192 -0.58813 -0.58206 -0.00607 194 -0.58486 -0.57348 -0.01138 196 -0.58392 -0.57203 -0.01189 198 -0.58774 -0.58000 -0.00774 200 -0.58819 -0.58481 -0.00338 202 -0.58742 -0.57887 -0.00855 204 -0.58359 -0.57155 -0.01204 206 -0.58541 -0.57442 -0.01100 208 -0.58821 -0.58293 -0.00528 210 -0.58823 -0.58366 -0.00457 212 -0.58597 -0.57545 -0.01052 214 -0.58338 -0.57126 -0.01212 216 -0.58700 -0.57771 -0.00929 218 -0.58821 -0.58461 -0.00359 220 -0.58798 -0.58108 -0.00690 222 -0.58435 -0.57268 -0.01167 224 -0.59165 -0.60660 0.01495 226 -0.57629 -0.59329 0.01700 228 -0.58329 -0.57727 -0.00601 230 -0.56118 -0.56762 0.00644 232 -0.56284 -0.56477 0.00193 234 -0.56080 -0.56639 0.00559 236 -0.57574 -0.57410 -0.00164 238 -0.58237 -0.58906 0.00669 240 -0.58366 -0.60422 0.02056 242 -0.59772 -0.60809 0.01037 244 -0.57378 -0.59737 0.02359 246 -0.58806 -0.58089 -0.00717 248 -0.56355 -0.56929 0.00573 250 -0.56230 -0.56502 0.00272 252 -0.56145 -0.56555 0.00410 254 -0.56853 -0.57144 0.00291 256 -0.58758 -0.58487 -0.00271 258 -0.57668 -0.60108 0.02439 260 -0.68220 -0.63914 -0.04306 262 -0.61165 -0.61844 0.00679 264 -0.59174 -0.58132 -0.01042 266 -0.56297 -0.56667 0.00370 268 -0.57637 -0.57468 -0.00169 270 -0.57194 -0.57669 0.00475 272 -0.56712 -0.56757 0.00045 274 -0.58665 -0.57467 -0.01198 276 -0.59121 -0.60890 0.01769 278 -0.67689 -0.63769 -0.03920 280 -0.63790 -0.62687 -0.01102 282 -0.58780 -0.58962 0.00181 284 -0.56552 -0.56737 0.00185 286 -0.57757 -0.57214 -0.00543 288 -0.56826 -0.57780 0.00953 290 -0.57370 -0.56958 -0.00411 292 -0.57514 -0.56999 -0.00514 294 -0.58383 -0.59904 0.01521 296 -0.66142 -0.63348 -0.02793 298 -0.62264 -0.62606 0.00343 300 -0.59235 -0.59662 0.00427 302 -0.57766 -0.57268 -0.00497 304 -0.57788 -0.57408 -0.00380 306 -0.57459 -0.58222 0.00763 308 -0.58085 -0.57668 -0.00417 310 -0.57076 -0.57084 0.00008 312 -0.59555 -0.58868 -0.00687 314 -0.60955 -0.62038 0.01083 316 -0.63239 -0.62969 -0.00270 318 -0.59160 -0.60501 0.01341 320 -0.58738 -0.57635 -0.01104 322 -0.57288 -0.57191 -0.00097 324 -0.57717 -0.58115 0.00398 326 -0.58019 -0.57919 -0.00101 328 -0.56943 -0.57069 0.00125 330 -0.59462 -0.58177 -0.01285 332 -0.59770 -0.61316 0.01545 334 -0.58417 -0.60441 0.02024 336 -0.59161 -0.59787 0.00626 338 -0.59377 -0.58562 -0.00815 340 -0.57876 -0.57943 0.00067 342 -0.57939 -0.58025 0.00087 344 -0.58023 -0.58065 0.00042 346 -0.57756 -0.57923 0.00167 348 -0.58985 -0.58322 -0.00663 350 -0.59447 -0.59481 0.00034 352 -0.58467 -0.60395 0.01928 354 -0.58861 -0.60055 0.01194 356 -0.59607 -0.58847 -0.00761 358 -0.58143 -0.58012 -0.00132 360 -0.57838 -0.57979 0.00142 362 -0.58069 -0.58087 0.00018 364 -0.57760 -0.57940 0.00181 366 -0.58538 -0.58137 -0.00401 368 -0.59623 -0.59160 -0.00463 370 -0.58618 -0.60263 0.01645 372 -0.59480 -0.59017 -0.00464 374 -0.59312 -0.58887 -0.00425 376 -0.58981 -0.58720 -0.00261 378 -0.58665 -0.58605 -0.00060 380 -0.58530 -0.58563 0.00034 382 -0.58611 -0.58588 -0.00023 384 -0.58891 -0.58684 -0.00207 386 -0.59240 -0.58844 -0.00396 388 -0.59456 -0.58994 -0.00462 390 -0.59494 -0.59031 -0.00464 392 -0.59372 -0.58927 -0.00445 394 -0.59071 -0.58759 -0.00312 396 -0.58730 -0.58626 -0.00104 398 -0.58543 -0.58567 0.00024 400 -0.58570 -0.58575 0.00005 402 -0.58807 -0.58653 -0.00154 404 -0.59159 -0.58801 -0.00358 406 -0.59420 -0.58963 -0.00457 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.11050E-01 ATOM 4 LARGEST SIGMA AT R(781)= 2.190 and MAX DIFF: 0.11050E-01 0.43061E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.71387E+00 0.00000E+00 -0.71387E+00 0.00000E+00 0 0 1 -0.30555E-01 -0.17139E-16 -0.30555E-01 -0.17139E-16 0 0 2 -0.21189E-01 0.91748E-17 -0.21189E-01 0.91748E-17 0 0 3 0.10035E-01 -0.25034E-16 0.10035E-01 -0.25034E-16 0 0 4 -0.17030E-02 -0.12953E-17 -0.17030E-02 -0.12953E-17 0 0 5 0.82886E-02 -0.52986E-17 0.82886E-02 -0.52986E-17 0 0 6 0.23983E-02 0.78949E-17 0.23983E-02 0.78949E-17 0 0 7 -0.10943E-02 -0.67847E-17 -0.10943E-02 -0.67847E-17 0 0 8 0.32717E-02 0.85734E-17 0.32717E-02 0.85734E-17 0 0 9 0.82108E-03 0.43021E-17 0.82108E-03 0.43021E-17 0 0 10 0.29456E-03 0.10563E-17 0.29456E-03 0.10563E-17 0 0 11 0.52859E-03 -0.10551E-16 0.52859E-03 -0.10551E-16 0 0 12 0.24302E-04 0.77137E-17 0.24302E-04 0.77137E-17 0 0 13 0.38882E-03 0.64959E-18 0.38882E-03 0.64959E-18 0 0 14 0.51419E-03 -0.17424E-17 0.51419E-03 -0.17424E-17 0 0 15 0.33646E-03 -0.48919E-17 0.33646E-03 -0.48919E-17 0 0 16 -0.28003E-04 0.15791E-16 -0.28003E-04 0.15791E-16 0 0 17 0.15327E-03 0.84990E-17 0.15327E-03 0.84990E-17 0 0 18 -0.50369E-04 -0.43090E-17 -0.50369E-04 -0.43090E-17 0 0 19 -0.17678E-04 0.14385E-16 -0.17678E-04 0.14385E-16 0 0 20 0.11499E-03 -0.12765E-16 0.11499E-03 -0.12765E-16 0 0 21 0.83232E-04 0.28961E-17 0.83232E-04 0.28961E-17 0 0 22 -0.12850E-03 0.80805E-18 -0.12850E-03 0.80805E-18 0 0 23 0.53665E-05 0.17702E-17 0.53665E-05 0.17702E-17 0 0 24 -0.26829E-05 0.38611E-16 -0.26829E-05 0.38611E-16 0 0 25 0.22447E-04 -0.77716E-17 0.22447E-04 -0.77716E-17 0 0 26 0.56706E-04 0.48110E-17 0.56706E-04 0.48110E-17 0 0 27 0.26200E-04 0.10663E-16 0.26200E-04 0.10663E-16 0 0 28 -0.58595E-04 -0.17363E-16 -0.58595E-04 -0.17363E-16 0 0 29 0.15859E-04 0.19063E-17 0.15859E-04 0.19063E-17 0 0 30 0.38629E-04 -0.38858E-17 0.38629E-04 -0.38858E-17 0 0 31 0.18816E-04 0.56745E-17 0.18816E-04 0.56745E-17 0 0 32 0.25910E-04 0.00000E+00 0.25910E-04 0.00000E+00 0 0 33 0.36395E-05 -0.19043E-16 0.36395E-05 -0.19043E-16 0 0 34 -0.98281E-05 0.64763E-17 -0.98281E-05 0.64763E-17 0 0 35 0.15274E-04 -0.44949E-17 0.15274E-04 -0.44949E-17 0 0 36 0.33750E-04 -0.41710E-17 0.33750E-04 -0.41710E-17 0 0 37 0.77819E-05 0.37582E-18 0.77819E-05 0.37582E-18 0 0 38 0.11027E-04 -0.50577E-17 0.11027E-04 -0.50577E-17 0 0 39 0.23891E-05 0.23931E-16 0.23891E-05 0.23931E-16 0 0 40 0.45194E-05 -0.15420E-16 0.45194E-05 -0.15420E-16 0 0 41 0.11779E-04 -0.36699E-17 0.11779E-04 -0.36699E-17 0 0 42 0.17617E-04 0.73013E-17 0.17617E-04 0.73013E-17 0 0 43 0.27628E-05 0.90977E-18 0.27628E-05 0.90977E-18 0 0 44 0.27723E-05 -0.13704E-17 0.27723E-05 -0.13704E-17 0 0 45 0.33760E-05 0.33326E-17 0.33760E-05 0.33326E-17 0 0 46 0.44163E-05 -0.10794E-17 0.44163E-05 -0.10794E-17 0 0 47 0.67769E-05 0.59096E-17 0.67769E-05 0.59096E-17 0 0 48 0.60252E-05 -0.15791E-16 0.60252E-05 -0.15791E-16 0 0 49 0.49456E-06 0.41298E-17 0.49456E-06 0.41298E-17 0 0 50 -0.13696E-06 -0.48118E-17 -0.13696E-06 -0.48118E-17 0 0 51 0.25060E-05 -0.15251E-17 0.25060E-05 -0.15251E-17 0 0 52 0.20880E-05 0.19245E-16 0.20880E-05 0.19245E-16 0 0 53 0.24601E-05 -0.14873E-16 0.24601E-05 -0.14873E-16 0 0 54 0.96599E-06 0.25072E-17 0.96599E-06 0.25072E-17 0 0 55 -0.56770E-06 -0.79381E-17 -0.56770E-06 -0.79381E-17 0 0 56 -0.77631E-06 0.18072E-16 -0.77631E-06 0.18072E-16 0 0 57 0.84870E-06 0.13461E-16 0.84870E-06 0.13461E-16 0 0 58 0.38864E-06 -0.38272E-16 0.38864E-06 -0.38272E-16 0 0 59 0.14817E-06 -0.29066E-17 0.14817E-06 -0.29066E-17 0 0 60 -0.60197E-06 0.11812E-16 -0.60197E-06 0.11812E-16 0 0 61 -0.10544E-05 -0.24112E-17 -0.10544E-05 -0.24112E-17 0 0 62 -0.87109E-06 0.41757E-16 -0.87109E-06 0.41757E-16 0 0 63 -0.23524E-06 -0.30840E-16 -0.23524E-06 -0.30840E-16 0 0 64 -0.16955E-06 0.00000E+00 -0.16955E-06 0.00000E+00 0 0 65 -0.23524E-06 0.31850E-16 -0.23524E-06 0.31850E-16 0 0 66 -0.87109E-06 -0.41618E-16 -0.87109E-06 -0.41618E-16 0 0 67 -0.10544E-05 0.24749E-17 -0.10544E-05 0.24749E-17 0 0 68 -0.60197E-06 -0.11950E-16 -0.60197E-06 -0.11950E-16 0 0 69 0.14817E-06 0.45700E-17 0.14817E-06 0.45700E-17 0 0 70 0.38864E-06 0.37994E-16 0.38864E-06 0.37994E-16 0 0 71 0.84870E-06 -0.13446E-16 0.84870E-06 -0.13446E-16 0 0 72 -0.77631E-06 -0.17949E-16 -0.77631E-06 -0.17949E-16 0 0 73 -0.56770E-06 0.69852E-17 -0.56770E-06 0.69852E-17 0 0 74 0.96599E-06 -0.37239E-17 0.96599E-06 -0.37239E-17 0 0 75 0.24601E-05 0.13296E-16 0.24601E-05 0.13296E-16 0 0 76 0.20880E-05 -0.19286E-16 0.20880E-05 -0.19286E-16 0 0 77 0.25060E-05 0.46896E-17 0.25060E-05 0.46896E-17 0 0 78 -0.13696E-06 0.47030E-17 -0.13696E-06 0.47030E-17 0 0 79 0.49456E-06 -0.16538E-17 0.49456E-06 -0.16538E-17 0 0 80 0.60252E-05 0.15789E-16 0.60252E-05 0.15789E-16 0 0 81 0.67769E-05 -0.88945E-17 0.67769E-05 -0.88945E-17 0 0 82 0.44163E-05 0.74872E-18 0.44163E-05 0.74872E-18 0 0 83 0.33760E-05 -0.52288E-17 0.33760E-05 -0.52288E-17 0 0 84 0.27723E-05 0.11666E-17 0.27723E-05 0.11666E-17 0 0 85 0.27628E-05 0.89661E-19 0.27628E-05 0.89661E-19 0 0 86 0.17617E-04 -0.69635E-17 0.17617E-04 -0.69635E-17 0 0 87 0.11779E-04 0.46691E-17 0.11779E-04 0.46691E-17 0 0 88 0.45194E-05 0.15420E-16 0.45194E-05 0.15420E-16 0 0 89 0.23891E-05 -0.24055E-16 0.23891E-05 -0.24055E-16 0 0 90 0.11027E-04 0.53044E-17 0.11027E-04 0.53044E-17 0 0 91 0.77819E-05 0.30069E-18 0.77819E-05 0.30069E-18 0 0 92 0.33750E-04 0.39783E-17 0.33750E-04 0.39783E-17 0 0 93 0.15274E-04 0.58538E-17 0.15274E-04 0.58538E-17 0 0 94 -0.98281E-05 -0.78332E-17 -0.98281E-05 -0.78332E-17 0 0 95 0.36395E-05 0.17517E-16 0.36395E-05 0.17517E-16 0 0 96 0.25910E-04 0.00000E+00 0.25910E-04 0.00000E+00 0 0 97 0.18816E-04 -0.52273E-17 0.18816E-04 -0.52273E-17 0 0 98 0.38629E-04 0.25288E-17 0.38629E-04 0.25288E-17 0 0 99 0.15859E-04 -0.35080E-17 0.15859E-04 -0.35080E-17 0 0100 -0.58595E-04 0.17540E-16 -0.58595E-04 0.17540E-16 0 0101 0.26200E-04 -0.10480E-16 0.26200E-04 -0.10480E-16 0 0102 0.56706E-04 -0.48110E-17 0.56706E-04 -0.48110E-17 0 0103 0.22447E-04 0.91285E-17 0.22447E-04 0.91285E-17 0 0104 -0.26829E-05 -0.38364E-16 -0.26829E-05 -0.38364E-16 0 0105 0.53665E-05 -0.24363E-17 0.53665E-05 -0.24363E-17 0 0106 -0.12850E-03 -0.19275E-18 -0.12850E-03 -0.19275E-18 0 0107 0.83232E-04 -0.44255E-17 0.83232E-04 -0.44255E-17 0 0108 0.11499E-03 0.12820E-16 0.11499E-03 0.12820E-16 0 0109 -0.17678E-04 -0.14369E-16 -0.17678E-04 -0.14369E-16 0 0110 -0.50369E-04 0.47801E-17 -0.50369E-04 0.47801E-17 0 0111 0.15327E-03 -0.82457E-17 0.15327E-03 -0.82457E-17 0 0112 -0.28003E-04 -0.15789E-16 -0.28003E-04 -0.15789E-16 0 0113 0.33646E-03 0.33588E-17 0.33646E-03 0.33588E-17 0 0114 0.51419E-03 0.12173E-17 0.51419E-03 0.12173E-17 0 0115 0.38882E-03 -0.21727E-17 0.38882E-03 -0.21727E-17 0 0116 0.24302E-04 -0.77702E-17 0.24302E-04 -0.77702E-17 0 0117 0.52859E-03 0.10924E-16 0.52859E-03 0.10924E-16 0 0118 0.29456E-03 -0.17795E-17 0.29456E-03 -0.17795E-17 0 0119 0.82108E-03 -0.54092E-17 0.82108E-03 -0.54092E-17 0 0120 0.32717E-02 -0.89435E-17 0.32717E-02 -0.89435E-17 0 0121 -0.10943E-02 0.57824E-17 -0.10943E-02 0.57824E-17 0 0122 0.23983E-02 -0.88509E-17 0.23983E-02 -0.88509E-17 0 0123 0.82886E-02 0.40014E-17 0.82886E-02 0.40014E-17 0 0124 -0.17030E-02 0.16962E-17 -0.17030E-02 0.16962E-17 0 0125 0.10035E-01 0.22014E-16 0.10035E-01 0.22014E-16 0 0126 -0.21189E-01 -0.41325E-17 -0.21189E-01 -0.41325E-17 0 0127 -0.30555E-01 0.24425E-16 -0.30555E-01 0.24425E-16 v-mean, v0,u0 (3.095811074222412E-002,-9.723179410186173E-018) (2.036643859102398E-003,-9.723179410186173E-018) (501.777402241073,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe1 L= 0 : -525.746467 1878.971291 SPHERE CHARGE L= 2 : 0.000098 -0.000064 SPHERE CHARGE L= 3 : 0.007856 0.005429 SPHERE CHARGE L= 4 : 0.000393 0.000156 SPHERE CHARGE L= 4 : 0.000040 -0.000039 SPHERE CHARGE L= 5 : 0.000002 0.000001 SPHERE CHARGE L= 6 : 0.000001 -0.000001 SPHERE CHARGE L= 6 : 0.000140 0.000167 SPHERE CHARGE TOTAL= -525.737937 SPHERE= 2 Fe1 L= 0 : -525.746467 1878.971291 SPHERE CHARGE L= 2 : 0.000098 -0.000064 SPHERE CHARGE L= 3 : 0.007856 0.005429 SPHERE CHARGE L= 4 : 0.000393 0.000156 SPHERE CHARGE L= 4 : 0.000040 -0.000039 SPHERE CHARGE L= 5 : 0.000002 0.000001 SPHERE CHARGE L= 6 : 0.000001 -0.000001 SPHERE CHARGE L= 6 : 0.000140 0.000167 SPHERE CHARGE TOTAL= -525.737937 SPHERE= 3 As1 L= 0 : -938.576719 3390.694979 SPHERE CHARGE L= 1 : 0.000641 0.000377 SPHERE CHARGE L= 2 : -0.000006 -0.000029 SPHERE CHARGE L= 3 : 0.000185 -0.000101 SPHERE CHARGE L= 4 : 0.000133 0.000127 SPHERE CHARGE L= 4 : 0.000037 0.000036 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000044 0.000062 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE TOTAL= -938.575677 SPHERE= 4 As1 L= 0 : -938.576719 3390.694979 SPHERE CHARGE L= 1 : 0.000641 0.000377 SPHERE CHARGE L= 2 : -0.000006 -0.000029 SPHERE CHARGE L= 3 : 0.000185 -0.000101 SPHERE CHARGE L= 4 : 0.000133 0.000127 SPHERE CHARGE L= 4 : 0.000037 0.000036 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000044 0.000062 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE TOTAL= -938.575677 SPHERE= 5 Ca1 L= 0 : -274.719622 984.421045 SPHERE CHARGE L= 1 : -0.000041 -0.000076 SPHERE CHARGE L= 2 : 0.000001 0.000001 SPHERE CHARGE L= 3 : -0.000036 -0.000069 SPHERE CHARGE L= 4 : 0.000001 0.000019 SPHERE CHARGE L= 4 : -0.000021 -0.000038 SPHERE CHARGE L= 5 : 0.000001 0.000003 SPHERE CHARGE L= 5 : -0.000009 -0.000004 SPHERE CHARGE L= 6 : -0.000003 -0.000007 SPHERE CHARGE L= 6 : -0.000010 -0.000021 SPHERE CHARGE TOTAL= -274.719740 SPHERE= 6 Ca1 L= 0 : -274.719622 984.421045 SPHERE CHARGE L= 1 : -0.000041 -0.000076 SPHERE CHARGE L= 2 : 0.000001 0.000001 SPHERE CHARGE L= 3 : -0.000036 -0.000069 SPHERE CHARGE L= 4 : 0.000001 0.000019 SPHERE CHARGE L= 4 : -0.000021 -0.000038 SPHERE CHARGE L= 5 : 0.000001 0.000003 SPHERE CHARGE L= 5 : -0.000009 -0.000004 SPHERE CHARGE L= 6 : -0.000003 -0.000007 SPHERE CHARGE L= 6 : -0.000010 -0.000021 SPHERE CHARGE TOTAL= -274.719740 SPHERE= 7 F 1 L= 0 : -50.297255 120.618255 SPHERE CHARGE L= 2 : -0.000004 -0.000022 SPHERE CHARGE L= 3 : 0.001661 0.003020 SPHERE CHARGE L= 4 : 0.000084 0.000158 SPHERE CHARGE L= 4 : 0.000077 0.000141 SPHERE CHARGE L= 5 : 0.000002 0.000005 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000021 0.000044 SPHERE CHARGE TOTAL= -50.295413 SPHERE= 8 F 1 L= 0 : -50.297255 120.618255 SPHERE CHARGE L= 2 : -0.000004 -0.000022 SPHERE CHARGE L= 3 : 0.001661 0.003020 SPHERE CHARGE L= 4 : 0.000084 0.000158 SPHERE CHARGE L= 4 : 0.000077 0.000141 SPHERE CHARGE L= 5 : 0.000002 0.000005 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000021 0.000044 SPHERE CHARGE TOTAL= -50.295413 PLANE WAVE CONTRIBUTION TOTAL= -0.510971 2. CONSTANT TERMS (H) SPHERE 1 Fe1 = -15.386039 SPHERE 2 As1 = -37.527403 SPHERE 3 Ca1 = -20.296043 SPHERE 4 F 1 = -0.889377 -------------------------------------------------------------------------------- TOTAL VALUE = -3653.267365 (H) :DEN : DENSITY INTEGRALS = -7306.534730 :DEN : DENSITY INTEGRALS = -7306.534730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51826 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28695 -0.51826 -0.76868 v5,v5c,v5x -0.51989 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74862 -0.59969 v5,v5c,v5x 0.14894 0.74862 -0.59969 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.3 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.1 2. PERCENT TIME COULOMB POT RMT: 0.1 2. PERCENT TIME COULOMB POT SPH: 0.0 1. PERCENT TIME XCPOT SPHERES : 2.4 57. PERCENT TIME XCPOT INTERST : 1.3 31. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.11 0.00 TIME REANALYSE : 0.1 3. PERCENT