-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: NpCoGa5( PRb 69 , 184411 2004 Colineau) LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.99849 7.99849 12.82158 1.571 1.571 1.571 :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 31 NOT EQUIV ATOM Np1 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: 0.000 0.000 0.000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM Co1 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: 0.000 0.000 0.500 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM Ga1 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: 0.500 0.500 0.000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM Ga2 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: 0.500 0.000 0.310 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.000 0.500 0.310 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 3 POSITION: 0.500 0.000 0.690 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 4 POSITION: 0.000 0.500 0.690 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: 3 MB allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 64 64 100 Factor: 2.00 :FFT local FFT-parameters: 64 64 100 :FFT allocation of cfft,cfft1,ust,fft: 39 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Np1 Z=93.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.946439080 0.000000000 L= 2 M= 0 SPHERE MM = 0.014916709 0.000000000 L= 4 M= 0 SPHERE MM = 0.099560416 0.000000000 L= 4 M= 4 SPHERE MM = 0.196549677 0.000000000 L= 6 M= 0 SPHERE MM = -0.333155380 0.000000000 L= 6 M= 4 SPHERE MM = -2.262182473 0.000000000 L= 4 M=-4 SPHERE MM = 0.196549677 0.000000000 L= 6 M=-4 SPHERE MM = -2.262182473 0.000000000 ATOM= 2 Co1 Z=27.00 LM= 6 POSITION= 0.000 0.000 0.500 L= 0 M= 0 SPHERE MM = 0.103183663 0.000000000 L= 2 M= 0 SPHERE MM = 0.063639336 0.000000000 L= 4 M= 0 SPHERE MM = 0.549051979 0.000000000 L= 4 M= 4 SPHERE MM = -0.577099994 0.000000000 L= 6 M= 0 SPHERE MM = -0.731182666 0.000000000 L= 6 M= 4 SPHERE MM = -0.867489462 0.000000000 L= 4 M=-4 SPHERE MM = -0.577099994 0.000000000 L= 6 M=-4 SPHERE MM = -0.867489462 0.000000000 ATOM= 3 Ga1 Z=31.00 LM= 6 POSITION= 0.500 0.500 0.000 L= 0 M= 0 SPHERE MM = 0.499086767 0.000000000 L= 2 M= 0 SPHERE MM = 0.087182936 0.000000000 L= 4 M= 0 SPHERE MM = 0.048492417 0.000000000 L= 4 M= 4 SPHERE MM = 0.017976098 0.000000000 L= 6 M= 0 SPHERE MM = 0.011369220 0.000000000 L= 6 M= 4 SPHERE MM = -0.065922488 0.000000000 L= 4 M=-4 SPHERE MM = 0.017976098 0.000000000 L= 6 M=-4 SPHERE MM = -0.065922488 0.000000000 ATOM= 4 Ga2 Z=31.00 LM= 16 POSITION= 0.500 0.000 0.310 L= 0 M= 0 SPHERE MM = 0.493274280 0.000000000 L= 1 M= 0 SPHERE MM = -0.006391664 0.000000000 L= 2 M= 0 SPHERE MM = -0.060394917 0.000000000 L= 2 M= 2 SPHERE MM = -0.102885662 0.000000000 L= 3 M= 0 SPHERE MM = -0.011472952 0.000000000 L= 3 M= 2 SPHERE MM = -0.071879040 0.000000000 L= 4 M= 0 SPHERE MM = -0.013925821 0.000000000 L= 4 M= 2 SPHERE MM = -0.037227040 0.000000000 L= 4 M= 4 SPHERE MM = -0.002744300 0.000000000 L= 5 M= 0 SPHERE MM = -0.079382237 0.000000000 L= 5 M= 2 SPHERE MM = 0.000676218 0.000000000 L= 5 M= 4 SPHERE MM = -0.033062604 0.000000000 L= 6 M= 0 SPHERE MM = -0.042012584 0.000000000 L= 6 M= 2 SPHERE MM = 0.022907054 0.000000000 L= 6 M= 4 SPHERE MM = -0.074629195 0.000000000 L= 6 M= 6 SPHERE MM = -0.013739748 0.000000000 L= 2 M=-2 SPHERE MM = -0.102885662 0.000000000 L= 3 M=-2 SPHERE MM = -0.071879040 0.000000000 L= 4 M=-2 SPHERE MM = -0.037227040 0.000000000 L= 4 M=-4 SPHERE MM = -0.002744300 0.000000000 L= 5 M=-2 SPHERE MM = 0.000676218 0.000000000 L= 5 M=-4 SPHERE MM = -0.033062604 0.000000000 L= 6 M=-2 SPHERE MM = 0.022907054 0.000000000 L= 6 M=-4 SPHERE MM = -0.074629195 0.000000000 L= 6 M=-6 SPHERE MM = -0.013739748 0.000000000 ATOM= 1 Np1 Z=93.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.160626115 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.008539250 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.096009464 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.160449867 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.113027251 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 1.594184805 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.160449867 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 1.594184805 0.000000000 ATOM= 2 Co1 Z=27.00 LM= 6 POSITION= 0.000 0.000 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.752761342 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.064755736 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.587956264 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.610197550 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.723461561 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.864559776 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.610197550 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.864559776 0.000000000 ATOM= 3 Ga1 Z=31.00 LM= 6 POSITION= 0.500 0.500 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.610136930 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.095044427 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.050051019 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.019073350 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.011445455 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.066857150 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.019073350 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.066857150 0.000000000 ATOM= 4 Ga2 Z=31.00 LM= 16 POSITION= 0.500 0.000 0.310 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.622543426 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.006064215 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.065443751 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.110018660 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.011769371 0.000000000 L= 3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.073269462 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.015644147 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.037507205 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.001837728 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.078824457 0.000000000 L= 5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000530001 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.032138107 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.043031599 0.000000000 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.023401611 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.076013702 0.000000000 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.014238967 0.000000000 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.110018660 0.000000000 L= 3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.073269462 0.000000000 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.037507205 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.001837728 0.000000000 L= 5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000530001 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.032138107 0.000000000 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.023401611 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.076013702 0.000000000 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.014238967 0.000000000 ATOM= 1 Np1 Z=93.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.107065196 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.006377459 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.003550952 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.036099810 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.220128129 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.667997667 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.036099810 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.667997667 0.000000000 ATOM= 2 Co1 Z=27.00 LM= 6 POSITION= 0.000 0.000 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.855945005 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.001116400 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.038904286 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.033097556 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.007721104 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.002929686 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.033097556 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.002929686 0.000000000 ATOM= 3 Ga1 Z=31.00 LM= 6 POSITION= 0.500 0.500 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.109223697 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.007861491 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.001558602 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.001097252 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000076234 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000934661 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.001097252 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000934661 0.000000000 ATOM= 4 Ga2 Z=31.00 LM= 16 POSITION= 0.500 0.000 0.310 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.115817705 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.000327449 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.005048834 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = 0.007132998 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000296419 0.000000000 L= 3 M= 2 PSEUDO MULTIPOLMOMENT = 0.001390422 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001718326 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = 0.000280165 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000906572 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000557780 0.000000000 L= 5 M= 2 PSEUDO MULTIPOLMOMENT = 0.001206219 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.000924497 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.001019014 0.000000000 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = -0.000494557 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.001384507 0.000000000 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000499220 0.000000000 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = 0.007132998 0.000000000 L= 3 M=-2 PSEUDO MULTIPOLMOMENT = 0.001390422 0.000000000 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = 0.000280165 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000906572 0.000000000 L= 5 M=-2 PSEUDO MULTIPOLMOMENT = 0.001206219 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.000924497 0.000000000 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = -0.000494557 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.001384507 0.000000000 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000499220 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 =29.99998 amass, r0: 237.000000000000 1.403357700569627E-004 nuc: 76 ATOMNUMBER= 1 Np1 VCOUL-ZERO = 0.18698E+00 :EFG001: EFG = 2.10480 *10**21 V / m**2 V20 TOT/SRF= 1.82281 0.01286 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 -1.05240 0.00000 0.00000 -1.05240 0.00000 0.00000 0.00000 -1.05240 0.00000 0.00000 -1.05240 0.00000 0.00000 0.00000 2.10480 0.00000 0.00000 2.10480 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: 58.9000015258789 8.823157573705730E-005 nuc: 1 ATOMNUMBER= 2 Co1 VCOUL-ZERO = 0.57823E+00 :EFG002: EFG = -1.32622 *10**21 V / m**2 V20 TOT/SRF= -1.14854 -0.07551 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 0.66311 0.00000 0.00000 0.66311 0.00000 0.00000 0.00000 0.66311 0.00000 0.00000 0.66311 0.00000 0.00000 0.00000 -1.32622 0.00000 0.00000 -1.32622 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: 69.6999969482422 9.332468221382217E-005 nuc: 1 ATOMNUMBER= 3 Ga1 VCOUL-ZERO = 0.43173E+00 :EFG003: EFG = 8.95075 *10**21 V / m**2 V20 TOT/SRF= 7.75158 0.00295 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 -4.47538 0.00000 0.00000 -4.47538 0.00000 0.00000 0.00000 -4.47538 0.00000 0.00000 -4.47538 0.00000 0.00000 0.00000 8.95075 0.00000 0.00000 8.95075 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: 69.6999969482422 9.332468221382217E-005 nuc: 1 ATOMNUMBER= 4 Ga2 VCOUL-ZERO = 0.41280E+00 :EFG004: EFG = 13.31316 *10**21 V / m**2 V20 TOT/SRF= -4.26706 0.01537 V22 TOT/SRF= -10.84957 -0.00870 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.38599 0.00000 0.00000 -8.38599 0.00000 0.00000 0.00000 13.31316 0.00000 0.00000 13.31316 0.00000 0.00000 0.00000 -4.92717 0.00000 0.00000 -4.92717 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 = 0.25980 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.73778 -0.73769 -0.00009 4 -0.73737 -0.73730 -0.00007 6 -0.73720 -0.73714 -0.00006 8 -0.73754 -0.73746 -0.00008 10 -0.73785 -0.73775 -0.00010 12 -0.73765 -0.73756 -0.00009 14 -0.73724 -0.73718 -0.00006 16 -0.73728 -0.73721 -0.00007 18 -0.73770 -0.73761 -0.00009 20 -0.73784 -0.73774 -0.00010 22 -0.73748 -0.73740 -0.00008 24 -0.73719 -0.73713 -0.00006 26 -0.73742 -0.73735 -0.00007 28 -0.73781 -0.73772 -0.00010 30 -0.73774 -0.73765 -0.00009 32 -0.73732 -0.73725 -0.00007 34 -0.73722 -0.73715 -0.00006 36 -0.73759 -0.73751 -0.00008 38 -0.74429 -0.74415 -0.00015 40 -0.73933 -0.73931 -0.00002 42 -0.73198 -0.73245 0.00046 44 -0.73409 -0.73438 0.00029 46 -0.74218 -0.74207 -0.00011 48 -0.74351 -0.74337 -0.00014 50 -0.73608 -0.73623 0.00015 52 -0.73141 -0.73193 0.00052 54 -0.73716 -0.73725 0.00009 56 -0.74394 -0.74380 -0.00014 58 -0.74133 -0.74123 -0.00009 60 -0.73325 -0.73361 0.00036 62 -0.73254 -0.73295 0.00042 64 -0.74037 -0.74031 -0.00006 66 -0.74420 -0.74406 -0.00015 68 -0.73825 -0.73828 0.00003 70 -0.73160 -0.73210 0.00050 72 -0.73505 -0.73527 0.00022 74 -0.74292 -0.74279 -0.00013 76 -0.75701 -0.75677 -0.00024 78 -0.73526 -0.73492 -0.00034 80 -0.72507 -0.72571 0.00064 82 -0.74438 -0.74368 -0.00069 84 -0.76038 -0.76046 0.00008 86 -0.75019 -0.74956 -0.00063 88 -0.72787 -0.72819 0.00032 90 -0.72999 -0.73008 0.00010 92 -0.75278 -0.75226 -0.00053 94 -0.75969 -0.75970 0.00001 96 -0.74130 -0.74067 -0.00063 98 -0.72448 -0.72520 0.00072 100 -0.73823 -0.73772 -0.00051 102 -0.75856 -0.75846 -0.00010 104 -0.75507 -0.75468 -0.00039 106 -0.73248 -0.73235 -0.00013 108 -0.72621 -0.72672 0.00051 110 -0.74737 -0.74668 -0.00069 112 -0.76097 -0.76150 0.00052 114 -0.75025 -0.75038 0.00012 116 -0.73464 -0.73457 -0.00007 118 -0.73910 -0.73903 -0.00007 120 -0.75638 -0.75671 0.00033 122 -0.75926 -0.75971 0.00045 124 -0.74331 -0.74328 -0.00003 126 -0.73342 -0.73337 -0.00005 128 -0.74561 -0.74562 0.00001 130 -0.76020 -0.76069 0.00049 132 -0.75453 -0.75479 0.00026 134 -0.73731 -0.73724 -0.00008 136 -0.73581 -0.73574 -0.00007 138 -0.75247 -0.75266 0.00019 140 -0.76078 -0.76129 0.00051 142 -0.74794 -0.74801 0.00006 144 -0.73383 -0.73377 -0.00006 146 -0.74112 -0.74106 -0.00006 148 -0.75797 -0.75837 0.00039 150 -0.73678 -0.73647 -0.00032 152 -0.75200 -0.75212 0.00013 154 -0.75906 -0.75872 -0.00034 156 -0.74563 -0.74584 0.00021 158 -0.73442 -0.73382 -0.00060 160 -0.74156 -0.74163 0.00007 162 -0.75712 -0.75694 -0.00018 164 -0.75566 -0.75559 -0.00007 166 -0.73975 -0.73970 -0.00005 168 -0.73490 -0.73436 -0.00054 170 -0.74778 -0.74800 0.00022 172 -0.75946 -0.75908 -0.00038 174 -0.74992 -0.75012 0.00019 176 -0.73569 -0.73526 -0.00044 178 -0.73814 -0.73796 -0.00018 180 -0.75393 -0.75396 0.00003 182 -0.75827 -0.75800 -0.00027 184 -0.74354 -0.74370 0.00016 186 -0.71330 -0.71438 0.00109 188 -0.73875 -0.73810 -0.00066 190 -0.77113 -0.77180 0.00066 192 -0.76237 -0.76229 -0.00008 194 -0.72457 -0.72458 0.00001 196 -0.71758 -0.71820 0.00062 198 -0.75375 -0.75322 -0.00053 200 -0.77345 -0.77436 0.00091 202 -0.74891 -0.74824 -0.00067 204 -0.71523 -0.71610 0.00087 206 -0.72895 -0.72867 -0.00028 208 -0.76593 -0.76611 0.00019 210 -0.76887 -0.76931 0.00044 212 -0.73373 -0.73322 -0.00051 214 -0.71379 -0.71482 0.00103 216 -0.74386 -0.74315 -0.00071 218 -0.77267 -0.77349 0.00082 220 -0.75828 -0.75795 -0.00033 222 -0.72073 -0.72105 0.00032 224 -0.73678 -0.73647 -0.00032 226 -0.75200 -0.75212 0.00013 228 -0.75906 -0.75872 -0.00034 230 -0.74563 -0.74584 0.00021 232 -0.73442 -0.73382 -0.00060 234 -0.74156 -0.74163 0.00007 236 -0.75712 -0.75694 -0.00018 238 -0.75566 -0.75559 -0.00007 240 -0.73975 -0.73970 -0.00005 242 -0.73490 -0.73436 -0.00054 244 -0.74778 -0.74800 0.00022 246 -0.75946 -0.75908 -0.00038 248 -0.74992 -0.75012 0.00019 250 -0.73569 -0.73526 -0.00044 252 -0.73814 -0.73796 -0.00018 254 -0.75393 -0.75396 0.00003 256 -0.75827 -0.75800 -0.00027 258 -0.74354 -0.74370 0.00016 260 -0.76097 -0.76150 0.00052 262 -0.75025 -0.75038 0.00012 264 -0.73464 -0.73457 -0.00007 266 -0.73910 -0.73903 -0.00007 268 -0.75638 -0.75671 0.00033 270 -0.75926 -0.75971 0.00045 272 -0.74331 -0.74328 -0.00003 274 -0.73342 -0.73337 -0.00005 276 -0.74561 -0.74562 0.00001 278 -0.76020 -0.76069 0.00049 280 -0.75453 -0.75479 0.00026 282 -0.73731 -0.73724 -0.00008 284 -0.73581 -0.73574 -0.00007 286 -0.75247 -0.75266 0.00019 288 -0.76078 -0.76129 0.00051 290 -0.74794 -0.74801 0.00006 292 -0.73383 -0.73377 -0.00006 294 -0.74112 -0.74106 -0.00006 296 -0.75797 -0.75837 0.00039 298 -0.75701 -0.75677 -0.00024 300 -0.73526 -0.73492 -0.00034 302 -0.72507 -0.72571 0.00064 304 -0.74438 -0.74368 -0.00069 306 -0.76038 -0.76046 0.00008 308 -0.75019 -0.74956 -0.00063 310 -0.72787 -0.72819 0.00032 312 -0.72999 -0.73008 0.00010 314 -0.75278 -0.75226 -0.00053 316 -0.75969 -0.75970 0.00001 318 -0.74130 -0.74067 -0.00063 320 -0.72448 -0.72520 0.00072 322 -0.73823 -0.73772 -0.00051 324 -0.75856 -0.75846 -0.00010 326 -0.75507 -0.75468 -0.00039 328 -0.73248 -0.73235 -0.00013 330 -0.72621 -0.72672 0.00051 332 -0.74737 -0.74668 -0.00069 334 -0.74429 -0.74415 -0.00015 336 -0.73933 -0.73931 -0.00002 338 -0.73198 -0.73245 0.00046 340 -0.73409 -0.73438 0.00029 342 -0.74218 -0.74207 -0.00011 344 -0.74351 -0.74337 -0.00014 346 -0.73608 -0.73623 0.00015 348 -0.73141 -0.73193 0.00052 350 -0.73716 -0.73725 0.00009 352 -0.74394 -0.74380 -0.00014 354 -0.74133 -0.74123 -0.00009 356 -0.73325 -0.73361 0.00036 358 -0.73254 -0.73295 0.00042 360 -0.74037 -0.74031 -0.00006 362 -0.74420 -0.74406 -0.00015 364 -0.73825 -0.73828 0.00003 366 -0.73160 -0.73210 0.00050 368 -0.73505 -0.73527 0.00022 370 -0.74292 -0.74279 -0.00013 372 -0.73778 -0.73769 -0.00009 374 -0.73737 -0.73730 -0.00007 376 -0.73720 -0.73714 -0.00006 378 -0.73754 -0.73746 -0.00008 380 -0.73785 -0.73775 -0.00010 382 -0.73765 -0.73756 -0.00009 384 -0.73724 -0.73718 -0.00006 386 -0.73728 -0.73721 -0.00007 388 -0.73770 -0.73761 -0.00009 390 -0.73784 -0.73774 -0.00010 392 -0.73748 -0.73740 -0.00008 394 -0.73719 -0.73713 -0.00006 396 -0.73742 -0.73735 -0.00007 398 -0.73781 -0.73772 -0.00010 400 -0.73774 -0.73765 -0.00009 402 -0.73732 -0.73725 -0.00007 404 -0.73722 -0.73715 -0.00006 406 -0.73759 -0.73751 -0.00008 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.37713E-03 ATOM 1 LARGEST SIGMA AT R(781)= 2.500 and MAX DIFF: 0.37713E-03 0.12424E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.71799 -0.71838 0.00039 4 -0.71722 -0.71793 0.00071 6 -0.71689 -0.71774 0.00085 8 -0.71753 -0.71811 0.00058 10 -0.71812 -0.71846 0.00034 12 -0.71774 -0.71823 0.00050 14 -0.71698 -0.71779 0.00081 16 -0.71704 -0.71783 0.00079 18 -0.71783 -0.71829 0.00046 20 -0.71809 -0.71844 0.00035 22 -0.71742 -0.71805 0.00063 24 -0.71687 -0.71773 0.00086 26 -0.71732 -0.71799 0.00067 28 -0.71805 -0.71842 0.00037 30 -0.71792 -0.71834 0.00042 32 -0.71712 -0.71788 0.00075 34 -0.71692 -0.71776 0.00084 36 -0.71763 -0.71817 0.00054 38 -0.76205 -0.75849 -0.00356 40 -0.75380 -0.75232 -0.00148 42 -0.74097 -0.74353 0.00256 44 -0.74473 -0.74601 0.00128 46 -0.75857 -0.75584 -0.00274 48 -0.76076 -0.75750 -0.00326 50 -0.74821 -0.74837 0.00016 52 -0.73994 -0.74287 0.00293 54 -0.75008 -0.74967 -0.00041 56 -0.76147 -0.75805 -0.00343 58 -0.75715 -0.75477 -0.00238 60 -0.74324 -0.74502 0.00178 62 -0.74197 -0.74418 0.00222 64 -0.75554 -0.75358 -0.00196 66 -0.76191 -0.75838 -0.00353 68 -0.75196 -0.75100 -0.00096 70 -0.74029 -0.74309 0.00281 72 -0.74641 -0.74714 0.00073 74 -0.75979 -0.75676 -0.00303 76 -0.81474 -0.81358 -0.00116 78 -0.77788 -0.77779 -0.00009 80 -0.75881 -0.76271 0.00389 82 -0.79380 -0.79214 -0.00166 84 -0.82018 -0.81963 -0.00056 86 -0.80357 -0.80177 -0.00179 88 -0.76422 -0.76676 0.00254 90 -0.76822 -0.76987 0.00165 92 -0.80784 -0.80618 -0.00165 94 -0.81908 -0.81838 -0.00070 96 -0.78853 -0.78720 -0.00132 98 -0.75767 -0.76187 0.00420 100 -0.78317 -0.78237 -0.00080 102 -0.81725 -0.81635 -0.00091 104 -0.81159 -0.81016 -0.00143 106 -0.77283 -0.77358 0.00075 108 -0.76104 -0.76435 0.00331 110 -0.79885 -0.79705 -0.00181 112 -0.84583 -0.85121 0.00538 114 -0.81377 -0.81179 -0.00198 116 -0.75437 -0.75577 0.00140 118 -0.77368 -0.77158 -0.00210 120 -0.83265 -0.83426 0.00161 122 -0.84099 -0.84486 0.00387 124 -0.78993 -0.78665 -0.00328 126 -0.74868 -0.75151 0.00284 128 -0.79817 -0.79493 -0.00324 130 -0.84367 -0.84835 0.00469 132 -0.82712 -0.82745 0.00033 134 -0.76623 -0.76522 -0.00101 136 -0.75968 -0.75990 0.00022 138 -0.82079 -0.81989 -0.00090 140 -0.84529 -0.85049 0.00520 142 -0.80618 -0.80339 -0.00279 144 -0.75062 -0.75295 0.00233 146 -0.78168 -0.77879 -0.00289 148 -0.83730 -0.84012 0.00282 150 -0.81623 -0.81631 0.00007 152 -0.75313 -0.74911 -0.00402 154 -0.71823 -0.72079 0.00257 156 -0.78097 -0.77606 -0.00491 158 -0.82522 -0.82766 0.00244 160 -0.79756 -0.79414 -0.00343 162 -0.72832 -0.72841 0.00009 164 -0.73567 -0.73424 -0.00143 166 -0.80473 -0.80242 -0.00231 168 -0.82340 -0.82532 0.00193 170 -0.77187 -0.76679 -0.00508 172 -0.71608 -0.71922 0.00315 174 -0.76250 -0.75772 -0.00478 176 -0.82039 -0.82150 0.00111 178 -0.81099 -0.80988 -0.00110 180 -0.74407 -0.74121 -0.00286 182 -0.72239 -0.72388 0.00149 184 -0.78960 -0.78527 -0.00433 186 -0.80332 -0.80620 0.00288 188 -0.76617 -0.76471 -0.00146 190 -0.70142 -0.70574 0.00432 192 -0.72145 -0.72238 0.00093 194 -0.78801 -0.78837 0.00035 196 -0.79770 -0.79953 0.00183 198 -0.73918 -0.73825 -0.00094 200 -0.69576 -0.70126 0.00550 202 -0.74840 -0.74696 -0.00144 204 -0.80081 -0.80320 0.00239 206 -0.78159 -0.78120 -0.00039 208 -0.71358 -0.71569 0.00211 210 -0.70680 -0.71009 0.00328 212 -0.77426 -0.77324 -0.00103 214 -0.80269 -0.80545 0.00275 216 -0.75748 -0.75587 -0.00161 218 -0.69768 -0.70277 0.00509 220 -0.73010 -0.72997 -0.00012 222 -0.79341 -0.79453 0.00112 224 -0.81623 -0.81631 0.00007 226 -0.75313 -0.74911 -0.00402 228 -0.71823 -0.72079 0.00257 230 -0.78097 -0.77606 -0.00491 232 -0.82522 -0.82766 0.00244 234 -0.79756 -0.79414 -0.00343 236 -0.72832 -0.72841 0.00009 238 -0.73567 -0.73424 -0.00143 240 -0.80473 -0.80242 -0.00231 242 -0.82340 -0.82532 0.00193 244 -0.77187 -0.76679 -0.00508 246 -0.71608 -0.71922 0.00315 248 -0.76250 -0.75772 -0.00478 250 -0.82039 -0.82150 0.00111 252 -0.81099 -0.80988 -0.00110 254 -0.74407 -0.74121 -0.00286 256 -0.72239 -0.72388 0.00149 258 -0.78960 -0.78527 -0.00433 260 -0.84583 -0.85121 0.00538 262 -0.81377 -0.81179 -0.00198 264 -0.75437 -0.75577 0.00140 266 -0.77368 -0.77158 -0.00210 268 -0.83265 -0.83426 0.00161 270 -0.84099 -0.84486 0.00387 272 -0.78993 -0.78665 -0.00328 274 -0.74868 -0.75151 0.00284 276 -0.79817 -0.79493 -0.00324 278 -0.84367 -0.84835 0.00469 280 -0.82712 -0.82745 0.00033 282 -0.76623 -0.76522 -0.00101 284 -0.75968 -0.75990 0.00022 286 -0.82079 -0.81989 -0.00090 288 -0.84529 -0.85049 0.00520 290 -0.80618 -0.80339 -0.00279 292 -0.75062 -0.75295 0.00233 294 -0.78168 -0.77879 -0.00289 296 -0.83730 -0.84012 0.00282 298 -0.81474 -0.81358 -0.00116 300 -0.77788 -0.77779 -0.00009 302 -0.75881 -0.76271 0.00389 304 -0.79380 -0.79214 -0.00166 306 -0.82018 -0.81963 -0.00056 308 -0.80357 -0.80177 -0.00179 310 -0.76422 -0.76676 0.00254 312 -0.76822 -0.76987 0.00165 314 -0.80784 -0.80618 -0.00165 316 -0.81908 -0.81838 -0.00070 318 -0.78853 -0.78720 -0.00132 320 -0.75767 -0.76187 0.00420 322 -0.78317 -0.78237 -0.00080 324 -0.81725 -0.81635 -0.00091 326 -0.81159 -0.81016 -0.00143 328 -0.77283 -0.77358 0.00075 330 -0.76104 -0.76435 0.00331 332 -0.79885 -0.79705 -0.00181 334 -0.76205 -0.75849 -0.00356 336 -0.75380 -0.75232 -0.00148 338 -0.74097 -0.74353 0.00256 340 -0.74473 -0.74601 0.00128 342 -0.75857 -0.75584 -0.00274 344 -0.76076 -0.75750 -0.00326 346 -0.74821 -0.74837 0.00016 348 -0.73994 -0.74287 0.00293 350 -0.75008 -0.74967 -0.00041 352 -0.76147 -0.75805 -0.00343 354 -0.75715 -0.75477 -0.00238 356 -0.74324 -0.74502 0.00178 358 -0.74197 -0.74418 0.00222 360 -0.75554 -0.75358 -0.00196 362 -0.76191 -0.75838 -0.00353 364 -0.75196 -0.75100 -0.00096 366 -0.74029 -0.74309 0.00281 368 -0.74641 -0.74714 0.00073 370 -0.75979 -0.75676 -0.00303 372 -0.71799 -0.71838 0.00039 374 -0.71722 -0.71793 0.00071 376 -0.71689 -0.71774 0.00085 378 -0.71753 -0.71811 0.00058 380 -0.71812 -0.71846 0.00034 382 -0.71774 -0.71823 0.00050 384 -0.71698 -0.71779 0.00081 386 -0.71704 -0.71783 0.00079 388 -0.71783 -0.71829 0.00046 390 -0.71809 -0.71844 0.00035 392 -0.71742 -0.71805 0.00063 394 -0.71687 -0.71773 0.00086 396 -0.71732 -0.71799 0.00067 398 -0.71805 -0.71842 0.00037 400 -0.71792 -0.71834 0.00042 402 -0.71712 -0.71788 0.00075 404 -0.71692 -0.71776 0.00084 406 -0.71763 -0.71817 0.00054 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.25856E-02 ATOM 2 LARGEST SIGMA AT R(781)= 2.470 and MAX DIFF: 0.25856E-02 0.54985E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.68098 -0.68065 -0.00033 4 -0.68092 -0.68060 -0.00032 6 -0.68089 -0.68057 -0.00032 8 -0.68094 -0.68062 -0.00032 10 -0.68099 -0.68066 -0.00033 12 -0.68096 -0.68063 -0.00033 14 -0.68090 -0.68058 -0.00032 16 -0.68090 -0.68058 -0.00032 18 -0.68096 -0.68064 -0.00033 20 -0.68099 -0.68066 -0.00033 22 -0.68093 -0.68061 -0.00032 24 -0.68089 -0.68057 -0.00032 26 -0.68093 -0.68060 -0.00032 28 -0.68098 -0.68065 -0.00033 30 -0.68097 -0.68065 -0.00033 32 -0.68091 -0.68059 -0.00032 34 -0.68090 -0.68057 -0.00032 36 -0.68095 -0.68063 -0.00032 38 -0.70357 -0.70377 0.00021 40 -0.70275 -0.70309 0.00034 42 -0.70162 -0.70212 0.00051 44 -0.70193 -0.70240 0.00046 46 -0.70321 -0.70348 0.00027 48 -0.70344 -0.70367 0.00023 50 -0.70224 -0.70266 0.00042 52 -0.70154 -0.70205 0.00052 54 -0.70240 -0.70280 0.00040 56 -0.70351 -0.70373 0.00022 58 -0.70307 -0.70336 0.00029 60 -0.70181 -0.70229 0.00048 62 -0.70170 -0.70220 0.00050 64 -0.70292 -0.70323 0.00032 66 -0.70355 -0.70376 0.00021 68 -0.70258 -0.70295 0.00037 70 -0.70156 -0.70208 0.00051 72 -0.70208 -0.70252 0.00044 74 -0.70334 -0.70358 0.00025 76 -0.73169 -0.73124 -0.00044 78 -0.72835 -0.72824 -0.00011 80 -0.72705 -0.72698 -0.00008 82 -0.72964 -0.72945 -0.00020 84 -0.73229 -0.73175 -0.00054 86 -0.73055 -0.73025 -0.00029 88 -0.72740 -0.72732 -0.00008 90 -0.72766 -0.72758 -0.00008 92 -0.73097 -0.73062 -0.00034 94 -0.73216 -0.73165 -0.00052 96 -0.72919 -0.72903 -0.00016 98 -0.72698 -0.72691 -0.00008 100 -0.72876 -0.72863 -0.00013 102 -0.73196 -0.73148 -0.00048 104 -0.73135 -0.73096 -0.00040 106 -0.72798 -0.72789 -0.00009 108 -0.72719 -0.72712 -0.00008 110 -0.73010 -0.72986 -0.00024 112 -0.74974 -0.74987 0.00013 114 -0.74841 -0.74856 0.00015 116 -0.74685 -0.74669 -0.00015 118 -0.74725 -0.74722 -0.00003 120 -0.74914 -0.74930 0.00016 122 -0.74951 -0.74966 0.00015 124 -0.74766 -0.74772 0.00006 126 -0.74674 -0.74655 -0.00019 128 -0.74790 -0.74799 0.00010 130 -0.74963 -0.74977 0.00014 132 -0.74891 -0.74908 0.00016 134 -0.74708 -0.74701 -0.00008 136 -0.74695 -0.74683 -0.00012 138 -0.74867 -0.74883 0.00016 140 -0.74971 -0.74984 0.00013 142 -0.74815 -0.74828 0.00013 144 -0.74678 -0.74660 -0.00018 146 -0.74744 -0.74746 0.00002 148 -0.74934 -0.74950 0.00015 150 -0.75455 -0.75466 0.00012 152 -0.75753 -0.75776 0.00023 154 -0.75910 -0.75906 -0.00003 156 -0.75620 -0.75652 0.00031 158 -0.75415 -0.75414 -0.00001 160 -0.75541 -0.75568 0.00027 162 -0.75866 -0.75871 0.00005 164 -0.75833 -0.75844 0.00011 166 -0.75507 -0.75530 0.00023 168 -0.75423 -0.75425 0.00002 170 -0.75664 -0.75694 0.00030 172 -0.75919 -0.75914 -0.00005 174 -0.75709 -0.75736 0.00028 176 -0.75436 -0.75442 0.00006 178 -0.75478 -0.75496 0.00017 180 -0.75795 -0.75812 0.00017 182 -0.75892 -0.75892 0.00000 184 -0.75579 -0.75609 0.00030 186 -0.75403 -0.75336 -0.00067 188 -0.75734 -0.75743 0.00009 190 -0.76357 -0.76322 -0.00034 192 -0.76164 -0.76159 -0.00005 194 -0.75534 -0.75511 -0.00023 196 -0.75450 -0.75401 -0.00049 198 -0.75992 -0.76003 0.00011 200 -0.76411 -0.76366 -0.00044 202 -0.75903 -0.75917 0.00014 204 -0.75424 -0.75365 -0.00058 206 -0.75591 -0.75581 -0.00010 208 -0.76240 -0.76224 -0.00015 210 -0.76305 -0.76279 -0.00025 212 -0.75658 -0.75659 0.00001 214 -0.75408 -0.75343 -0.00065 216 -0.75816 -0.75830 0.00014 218 -0.76392 -0.76351 -0.00041 220 -0.76080 -0.76084 0.00004 222 -0.75486 -0.75450 -0.00036 224 -0.75455 -0.75466 0.00012 226 -0.75753 -0.75776 0.00023 228 -0.75910 -0.75906 -0.00003 230 -0.75620 -0.75652 0.00031 232 -0.75415 -0.75414 -0.00001 234 -0.75541 -0.75568 0.00027 236 -0.75866 -0.75871 0.00005 238 -0.75833 -0.75844 0.00011 240 -0.75507 -0.75530 0.00023 242 -0.75423 -0.75425 0.00002 244 -0.75664 -0.75694 0.00030 246 -0.75919 -0.75914 -0.00005 248 -0.75709 -0.75736 0.00028 250 -0.75436 -0.75442 0.00006 252 -0.75478 -0.75496 0.00017 254 -0.75795 -0.75812 0.00017 256 -0.75892 -0.75892 0.00000 258 -0.75579 -0.75609 0.00030 260 -0.74974 -0.74987 0.00013 262 -0.74841 -0.74856 0.00015 264 -0.74685 -0.74669 -0.00015 266 -0.74725 -0.74722 -0.00003 268 -0.74914 -0.74930 0.00016 270 -0.74951 -0.74966 0.00015 272 -0.74766 -0.74772 0.00006 274 -0.74674 -0.74655 -0.00019 276 -0.74790 -0.74799 0.00010 278 -0.74963 -0.74977 0.00014 280 -0.74891 -0.74908 0.00016 282 -0.74708 -0.74701 -0.00008 284 -0.74695 -0.74683 -0.00012 286 -0.74867 -0.74883 0.00016 288 -0.74971 -0.74984 0.00013 290 -0.74815 -0.74828 0.00013 292 -0.74678 -0.74660 -0.00018 294 -0.74744 -0.74746 0.00002 296 -0.74934 -0.74950 0.00015 298 -0.73169 -0.73124 -0.00044 300 -0.72835 -0.72824 -0.00011 302 -0.72705 -0.72698 -0.00008 304 -0.72964 -0.72945 -0.00020 306 -0.73229 -0.73175 -0.00054 308 -0.73055 -0.73025 -0.00029 310 -0.72740 -0.72732 -0.00008 312 -0.72766 -0.72758 -0.00008 314 -0.73097 -0.73062 -0.00034 316 -0.73216 -0.73165 -0.00052 318 -0.72919 -0.72903 -0.00016 320 -0.72698 -0.72691 -0.00008 322 -0.72876 -0.72863 -0.00013 324 -0.73196 -0.73148 -0.00048 326 -0.73135 -0.73096 -0.00040 328 -0.72798 -0.72789 -0.00009 330 -0.72719 -0.72712 -0.00008 332 -0.73010 -0.72986 -0.00024 334 -0.70357 -0.70377 0.00021 336 -0.70275 -0.70309 0.00034 338 -0.70162 -0.70212 0.00051 340 -0.70193 -0.70240 0.00046 342 -0.70321 -0.70348 0.00027 344 -0.70344 -0.70367 0.00023 346 -0.70224 -0.70266 0.00042 348 -0.70154 -0.70205 0.00052 350 -0.70240 -0.70280 0.00040 352 -0.70351 -0.70373 0.00022 354 -0.70307 -0.70336 0.00029 356 -0.70181 -0.70229 0.00048 358 -0.70170 -0.70220 0.00050 360 -0.70292 -0.70323 0.00032 362 -0.70355 -0.70376 0.00021 364 -0.70258 -0.70295 0.00037 366 -0.70156 -0.70208 0.00051 368 -0.70208 -0.70252 0.00044 370 -0.70334 -0.70358 0.00025 372 -0.68098 -0.68065 -0.00033 374 -0.68092 -0.68060 -0.00032 376 -0.68089 -0.68057 -0.00032 378 -0.68094 -0.68062 -0.00032 380 -0.68099 -0.68066 -0.00033 382 -0.68096 -0.68063 -0.00033 384 -0.68090 -0.68058 -0.00032 386 -0.68090 -0.68058 -0.00032 388 -0.68096 -0.68064 -0.00033 390 -0.68099 -0.68066 -0.00033 392 -0.68093 -0.68061 -0.00032 394 -0.68089 -0.68057 -0.00032 396 -0.68093 -0.68060 -0.00032 398 -0.68098 -0.68065 -0.00033 400 -0.68097 -0.68065 -0.00033 402 -0.68091 -0.68059 -0.00032 404 -0.68090 -0.68057 -0.00032 406 -0.68095 -0.68063 -0.00032 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.26434E-03 ATOM 3 LARGEST SIGMA AT R(781)= 2.190 and MAX DIFF: 0.26434E-03 0.67146E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.76355 -0.76319 -0.00035 4 -0.76350 -0.76317 -0.00033 6 -0.76347 -0.76317 -0.00030 8 -0.76349 -0.76322 -0.00027 10 -0.76351 -0.76326 -0.00025 12 -0.76350 -0.76324 -0.00026 14 -0.76347 -0.76318 -0.00029 16 -0.76349 -0.76316 -0.00032 18 -0.76354 -0.76319 -0.00035 20 -0.76356 -0.76320 -0.00036 22 -0.76351 -0.76317 -0.00034 24 -0.76347 -0.76316 -0.00031 26 -0.76348 -0.76321 -0.00027 28 -0.76351 -0.76326 -0.00025 30 -0.76350 -0.76325 -0.00026 32 -0.76347 -0.76319 -0.00028 34 -0.76348 -0.76316 -0.00031 36 -0.76353 -0.76318 -0.00035 38 -0.76251 -0.76247 -0.00005 40 -0.76132 -0.76144 0.00012 42 -0.75900 -0.75935 0.00035 44 -0.75748 -0.75788 0.00040 46 -0.75708 -0.75743 0.00036 48 -0.75706 -0.75741 0.00035 50 -0.75730 -0.75769 0.00039 52 -0.75850 -0.75888 0.00038 54 -0.76075 -0.76094 0.00019 56 -0.76243 -0.76240 -0.00003 58 -0.76181 -0.76186 0.00006 60 -0.75956 -0.75987 0.00031 62 -0.75774 -0.75814 0.00040 64 -0.75711 -0.75748 0.00037 66 -0.75706 -0.75740 0.00034 68 -0.75718 -0.75756 0.00038 70 -0.75807 -0.75847 0.00040 72 -0.76015 -0.76041 0.00026 74 -0.76219 -0.76219 0.00000 76 -0.76377 -0.76337 -0.00040 78 -0.75638 -0.75662 0.00024 80 -0.74771 -0.74806 0.00035 82 -0.74205 -0.74195 -0.00011 84 -0.74014 -0.73957 -0.00057 86 -0.74125 -0.74099 -0.00026 88 -0.74593 -0.74621 0.00027 90 -0.75409 -0.75443 0.00034 92 -0.76241 -0.76217 -0.00025 94 -0.76462 -0.76412 -0.00050 96 -0.75860 -0.75870 0.00010 98 -0.74969 -0.75008 0.00039 100 -0.74310 -0.74314 0.00004 102 -0.74032 -0.73981 -0.00051 104 -0.74068 -0.74028 -0.00040 106 -0.74439 -0.74456 0.00017 108 -0.75183 -0.75222 0.00039 110 -0.76065 -0.76058 -0.00007 112 -0.76553 -0.76517 -0.00036 114 -0.75923 -0.75922 -0.00001 116 -0.74425 -0.74429 0.00004 118 -0.72627 -0.72604 -0.00024 120 -0.71200 -0.71175 -0.00025 122 -0.71013 -0.70987 -0.00026 124 -0.72199 -0.72174 -0.00024 126 -0.73985 -0.73980 -0.00005 128 -0.75604 -0.75612 0.00008 130 -0.76511 -0.76478 -0.00033 132 -0.76188 -0.76175 -0.00013 134 -0.74846 -0.74857 0.00011 136 -0.73077 -0.73057 -0.00020 138 -0.71469 -0.71444 -0.00024 140 -0.70917 -0.70890 -0.00027 142 -0.71807 -0.71782 -0.00024 144 -0.73533 -0.73519 -0.00014 146 -0.75241 -0.75254 0.00012 148 -0.76387 -0.76363 -0.00025 150 -0.76754 -0.76767 0.00013 152 -0.75315 -0.75359 0.00045 154 -0.72720 -0.72685 -0.00034 156 -0.69453 -0.69437 -0.00015 158 -0.67464 -0.67594 0.00130 160 -0.68726 -0.68750 0.00024 162 -0.71922 -0.71871 -0.00051 164 -0.74767 -0.74800 0.00034 166 -0.76517 -0.76543 0.00026 168 -0.76899 -0.76902 0.00003 170 -0.75792 -0.75838 0.00046 172 -0.73466 -0.73455 -0.00011 174 -0.70256 -0.70213 -0.00043 176 -0.67691 -0.67798 0.00107 178 -0.68123 -0.68192 0.00069 180 -0.71092 -0.71037 -0.00055 182 -0.74150 -0.74164 0.00014 184 -0.76194 -0.76233 0.00039 186 -0.79263 -0.79218 -0.00046 188 -0.78020 -0.78030 0.00011 190 -0.74734 -0.74761 0.00028 192 -0.70222 -0.70181 -0.00040 194 -0.66246 -0.66236 -0.00010 196 -0.65683 -0.65700 0.00016 198 -0.69069 -0.69023 -0.00047 200 -0.73681 -0.73692 0.00011 202 -0.77359 -0.77387 0.00028 204 -0.79183 -0.79142 -0.00041 206 -0.78552 -0.78542 -0.00010 208 -0.75705 -0.75742 0.00037 210 -0.71400 -0.71373 -0.00027 212 -0.67031 -0.66999 -0.00032 214 -0.65388 -0.65423 0.00035 216 -0.67989 -0.67945 -0.00044 218 -0.72563 -0.72554 -0.00009 220 -0.76584 -0.76621 0.00037 222 -0.78943 -0.78915 -0.00028 224 -0.82259 -0.82252 -0.00007 226 -0.78507 -0.78453 -0.00055 228 -0.72703 -0.72751 0.00048 230 -0.67456 -0.67475 0.00019 232 -0.65016 -0.64934 -0.00083 234 -0.66516 -0.66499 -0.00017 236 -0.71236 -0.71301 0.00065 238 -0.77152 -0.77114 -0.00038 240 -0.81633 -0.81605 -0.00029 242 -0.82642 -0.82651 0.00009 244 -0.79730 -0.79672 -0.00058 246 -0.74207 -0.74227 0.00020 248 -0.68576 -0.68625 0.00050 250 -0.65276 -0.65203 -0.00072 252 -0.65783 -0.65732 -0.00050 254 -0.69847 -0.69913 0.00066 256 -0.75704 -0.75693 -0.00011 258 -0.80782 -0.80734 -0.00048 260 -0.84409 -0.84593 0.00184 262 -0.82147 -0.82111 -0.00036 264 -0.76394 -0.76327 -0.00067 266 -0.70357 -0.70469 0.00112 268 -0.66867 -0.66842 -0.00024 270 -0.66479 -0.66420 -0.00059 272 -0.69198 -0.69296 0.00099 274 -0.74758 -0.74753 -0.00005 276 -0.80945 -0.80851 -0.00094 278 -0.84263 -0.84428 0.00165 280 -0.83117 -0.83157 0.00040 282 -0.78014 -0.77903 -0.00111 284 -0.71690 -0.71788 0.00098 286 -0.67449 -0.67469 0.00020 288 -0.66285 -0.66207 -0.00078 290 -0.68227 -0.68291 0.00064 292 -0.73172 -0.73227 0.00055 294 -0.79551 -0.79429 -0.00121 296 -0.83829 -0.83942 0.00113 298 -0.82937 -0.82958 0.00020 300 -0.79600 -0.79493 -0.00108 302 -0.74762 -0.74772 0.00010 304 -0.71079 -0.71138 0.00058 306 -0.69664 -0.69668 0.00005 308 -0.70509 -0.70552 0.00043 310 -0.73653 -0.73696 0.00043 312 -0.78422 -0.78323 -0.00099 314 -0.82376 -0.82355 -0.00021 316 -0.83281 -0.83331 0.00050 318 -0.80678 -0.80583 -0.00095 320 -0.75955 -0.75924 -0.00031 322 -0.71797 -0.71863 0.00066 324 -0.69803 -0.69816 0.00013 326 -0.70084 -0.70111 0.00026 328 -0.72658 -0.72720 0.00062 330 -0.77190 -0.77120 -0.00071 332 -0.81614 -0.81551 -0.00063 334 -0.81789 -0.81841 0.00052 336 -0.80963 -0.80982 0.00019 338 -0.78938 -0.78919 -0.00019 340 -0.76783 -0.76752 -0.00031 342 -0.75434 -0.75388 -0.00046 344 -0.75278 -0.75229 -0.00049 346 -0.76346 -0.76312 -0.00034 348 -0.78367 -0.78343 -0.00023 350 -0.80533 -0.80540 0.00007 352 -0.81735 -0.81785 0.00049 354 -0.81315 -0.81346 0.00031 356 -0.79503 -0.79490 -0.00013 358 -0.77274 -0.77245 -0.00028 360 -0.75666 -0.75624 -0.00042 362 -0.75200 -0.75149 -0.00050 364 -0.75972 -0.75933 -0.00038 366 -0.77806 -0.77780 -0.00026 368 -0.80041 -0.80036 -0.00004 370 -0.81575 -0.81617 0.00042 372 -0.81517 -0.81576 0.00059 374 -0.81243 -0.81282 0.00039 376 -0.80824 -0.80835 0.00011 378 -0.80451 -0.80437 -0.00014 380 -0.80282 -0.80257 -0.00024 382 -0.80385 -0.80367 -0.00018 384 -0.80719 -0.80723 0.00004 386 -0.81144 -0.81177 0.00033 388 -0.81471 -0.81527 0.00055 390 -0.81546 -0.81606 0.00061 392 -0.81332 -0.81377 0.00046 394 -0.80932 -0.80950 0.00018 396 -0.80530 -0.80521 -0.00008 398 -0.80299 -0.80276 -0.00023 400 -0.80334 -0.80313 -0.00021 402 -0.80620 -0.80618 -0.00002 404 -0.81040 -0.81065 0.00025 406 -0.81409 -0.81460 0.00051 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.48778E-03 ATOM 4 LARGEST SIGMA AT R(781)= 2.190 and MAX DIFF: 0.48778E-03 0.18428E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.75396E+00 0.00000E+00 -0.75396E+00 0.00000E+00 0 0 1 -0.27279E-01 0.59674E-17 -0.27279E-01 0.59674E-17 0 0 2 -0.98080E-02 -0.13305E-16 -0.98080E-02 -0.13305E-16 0 0 3 -0.18515E-01 0.55511E-18 -0.18515E-01 0.55511E-18 0 0 4 0.33414E-03 0.42128E-17 0.33414E-03 0.42128E-17 0 0 5 -0.11684E-02 0.30007E-17 -0.11684E-02 0.30007E-17 0 0 6 0.20473E-02 0.64086E-17 0.20473E-02 0.64086E-17 0 0 7 0.37228E-03 -0.16496E-16 0.37228E-03 -0.16496E-16 0 0 8 -0.10596E-03 -0.64126E-17 -0.10596E-03 -0.64126E-17 0 0 9 -0.72075E-04 -0.37910E-17 -0.72075E-04 -0.37910E-17 0 0 10 -0.73474E-05 -0.73193E-17 -0.73474E-05 -0.73193E-17 0 0 11 0.11540E-03 -0.16493E-16 0.11540E-03 -0.16493E-16 0 0 12 -0.82183E-04 0.54889E-17 -0.82183E-04 0.54889E-17 0 0 13 -0.32999E-07 -0.12498E-16 -0.32999E-07 -0.12498E-16 0 0 14 -0.19877E-04 -0.58022E-17 -0.19877E-04 -0.58022E-17 0 0 15 0.44383E-04 -0.79670E-17 0.44383E-04 -0.79670E-17 0 0 16 -0.15669E-04 0.10123E-16 -0.15669E-04 0.10123E-16 0 0 17 -0.11832E-05 0.73248E-17 -0.11832E-05 0.73248E-17 0 0 18 -0.10702E-04 -0.19293E-16 -0.10702E-04 -0.19293E-16 0 0 19 0.13583E-04 -0.65687E-18 0.13583E-04 -0.65687E-18 0 0 20 -0.24243E-05 0.00000E+00 -0.24243E-05 0.00000E+00 0 0 21 0.70161E-06 0.44873E-17 0.70161E-06 0.44873E-17 0 0 22 -0.50833E-05 -0.20592E-17 -0.50833E-05 -0.20592E-17 0 0 23 0.38755E-05 -0.10361E-16 0.38755E-05 -0.10361E-16 0 0 24 -0.68017E-06 0.11265E-16 -0.68017E-06 0.11265E-16 0 0 25 0.10282E-05 -0.22699E-17 0.10282E-05 -0.22699E-17 0 0 26 -0.19827E-05 0.20229E-16 -0.19827E-05 0.20229E-16 0 0 27 0.10266E-05 -0.39493E-17 0.10266E-05 -0.39493E-17 0 0 28 -0.19388E-06 -0.18756E-17 -0.19388E-06 -0.18756E-17 0 0 29 0.46168E-06 0.39528E-17 0.46168E-06 0.39528E-17 0 0 30 -0.58059E-06 -0.90818E-17 -0.58059E-06 -0.90818E-17 0 0 31 0.19412E-06 0.10911E-17 0.19412E-06 0.10911E-17 0 0 32 -0.50576E-07 0.18702E-16 -0.50576E-07 0.18702E-16 0 0 33 0.16675E-06 -0.11745E-16 0.16675E-06 -0.11745E-16 0 0 34 -0.14129E-06 0.17371E-16 -0.14129E-06 0.17371E-16 0 0 35 0.23814E-07 -0.47824E-17 0.23814E-07 -0.47824E-17 0 0 36 -0.17438E-07 -0.93023E-17 -0.17438E-07 -0.93023E-17 0 0 37 0.55660E-07 0.81978E-17 0.55660E-07 0.81978E-17 0 0 38 -0.33596E-07 -0.33364E-17 -0.33596E-07 -0.33364E-17 0 0 39 0.41798E-08 -0.49119E-17 0.41798E-08 -0.49119E-17 0 0 40 -0.11887E-07 0.00000E+00 -0.11887E-07 0.00000E+00 0 0 41 0.19558E-07 0.84923E-17 0.19558E-07 0.84923E-17 0 0 42 -0.87595E-08 0.95308E-17 -0.87595E-08 0.95308E-17 0 0 43 0.24624E-08 -0.57655E-17 0.24624E-08 -0.57655E-17 0 0 44 -0.61924E-08 -0.96518E-17 -0.61924E-08 -0.96518E-17 0 0 45 0.64786E-08 -0.37396E-17 0.64786E-08 -0.37396E-17 0 0 46 -0.24132E-08 -0.80606E-17 -0.24132E-08 -0.80606E-17 0 0 47 0.15658E-08 0.49706E-17 0.15658E-08 0.49706E-17 0 0 48 -0.28845E-08 -0.22805E-16 -0.28845E-08 -0.22805E-16 0 0 49 0.20778E-08 0.12537E-16 0.20778E-08 0.12537E-16 0 0 50 -0.94566E-09 -0.28999E-18 -0.94566E-09 -0.28999E-18 0 0 51 0.20778E-08 -0.12406E-16 0.20778E-08 -0.12406E-16 0 0 52 -0.28845E-08 0.22815E-16 -0.28845E-08 0.22815E-16 0 0 53 0.15658E-08 -0.35004E-17 0.15658E-08 -0.35004E-17 0 0 54 -0.24132E-08 0.80788E-17 -0.24132E-08 0.80788E-17 0 0 55 0.64786E-08 0.35045E-17 0.64786E-08 0.35045E-17 0 0 56 -0.61924E-08 0.96437E-17 -0.61924E-08 0.96437E-17 0 0 57 0.24624E-08 0.60260E-17 0.24624E-08 0.60260E-17 0 0 58 -0.87595E-08 -0.79385E-17 -0.87595E-08 -0.79385E-17 0 0 59 0.19558E-07 -0.75391E-17 0.19558E-07 -0.75391E-17 0 0 60 -0.11887E-07 0.00000E+00 -0.11887E-07 0.00000E+00 0 0 61 0.41798E-08 0.37702E-17 0.41798E-08 0.37702E-17 0 0 62 -0.33596E-07 0.29056E-17 -0.33596E-07 0.29056E-17 0 0 63 0.55660E-07 -0.76280E-17 0.55660E-07 -0.76280E-17 0 0 64 -0.17438E-07 0.92937E-17 -0.17438E-07 0.92937E-17 0 0 65 0.23814E-07 0.28261E-17 0.23814E-07 0.28261E-17 0 0 66 -0.14129E-06 -0.18571E-16 -0.14129E-06 -0.18571E-16 0 0 67 0.16675E-06 0.96431E-17 0.16675E-06 0.96431E-17 0 0 68 -0.50576E-07 -0.18695E-16 -0.50576E-07 -0.18695E-16 0 0 69 0.19412E-06 -0.26005E-17 0.19412E-06 -0.26005E-17 0 0 70 -0.58059E-06 0.85159E-17 -0.58059E-06 0.85159E-17 0 0 71 0.46168E-06 -0.39753E-17 0.46168E-06 -0.39753E-17 0 0 72 -0.19388E-06 0.18805E-17 -0.19388E-06 0.18805E-17 0 0 73 0.10266E-05 0.44622E-17 0.10266E-05 0.44622E-17 0 0 74 -0.19827E-05 -0.20382E-16 -0.19827E-05 -0.20382E-16 0 0 75 0.10282E-05 0.36465E-17 0.10282E-05 0.36465E-17 0 0 76 -0.68017E-06 -0.11282E-16 -0.68017E-06 -0.11282E-16 0 0 77 0.38755E-05 0.11287E-16 0.38755E-05 0.11287E-16 0 0 78 -0.50833E-05 0.25797E-17 -0.50833E-05 0.25797E-17 0 0 79 0.70161E-06 -0.31615E-17 0.70161E-06 -0.31615E-17 0 0 80 -0.24243E-05 0.00000E+00 -0.24243E-05 0.00000E+00 0 0 81 0.13583E-04 0.15689E-17 0.13583E-04 0.15689E-17 0 0 82 -0.10702E-04 0.20275E-16 -0.10702E-04 0.20275E-16 0 0 83 -0.11832E-05 -0.62912E-17 -0.11832E-05 -0.62912E-17 0 0 84 -0.15669E-04 -0.10134E-16 -0.15669E-04 -0.10134E-16 0 0 85 0.44383E-04 0.52547E-17 0.44383E-04 0.52547E-17 0 0 86 -0.19877E-04 0.41080E-17 -0.19877E-04 0.41080E-17 0 0 87 -0.32999E-07 0.75953E-17 -0.32999E-07 0.75953E-17 0 0 88 -0.82183E-04 -0.54990E-17 -0.82183E-04 -0.54990E-17 0 0 89 0.11540E-03 0.15594E-16 0.11540E-03 0.15594E-16 0 0 90 -0.73474E-05 0.74115E-17 -0.73474E-05 0.74115E-17 0 0 91 -0.72075E-04 0.71325E-17 -0.72075E-04 0.71325E-17 0 0 92 -0.10596E-03 0.64006E-17 -0.10596E-03 0.64006E-17 0 0 93 0.37228E-03 0.23200E-16 0.37228E-03 0.23200E-16 0 0 94 0.20473E-02 -0.32974E-17 0.20473E-02 -0.32974E-17 0 0 95 -0.11684E-02 0.29730E-17 -0.11684E-02 0.29730E-17 0 0 96 0.33414E-03 -0.41670E-17 0.33414E-03 -0.41670E-17 0 0 97 -0.18515E-01 -0.45386E-17 -0.18515E-01 -0.45386E-17 0 0 98 -0.98080E-02 0.11321E-16 -0.98080E-02 0.11321E-16 0 0 99 -0.27279E-01 -0.11995E-16 -0.27279E-01 -0.11995E-16 v-mean, v0,u0 (2.998150470918754E-002,-2.138592325716250E-018) (3.608713040838148E-003,-2.138592325716250E-018) (471.714917115140,0.000000000000000E+000) (-2.637279166834939E-002,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Np1 L= 0 :-10572.596829 52567.248900 SPHERE CHARGE L= 2 : -0.000008 -0.000025 SPHERE CHARGE L= 4 : 0.000017 0.000024 SPHERE CHARGE L= 4 : 0.000013 -0.000090 SPHERE CHARGE L= 6 : 0.000010 -0.000066 SPHERE CHARGE L= 6 : 0.000431 -0.001460 SPHERE CHARGE TOTAL= -10572.596366 SPHERE= 2 Co1 L= 0 : -584.225808 2056.306744 SPHERE CHARGE L= 2 : 0.000234 0.000252 SPHERE CHARGE L= 4 : 0.000787 0.000638 SPHERE CHARGE L= 4 : 0.001572 0.001303 SPHERE CHARGE L= 6 : 0.000073 0.000107 SPHERE CHARGE L= 6 : 0.000187 0.000263 SPHERE CHARGE TOTAL= -584.222955 SPHERE= 3 Ga1 L= 0 : -815.484395 2891.718241 SPHERE CHARGE L= 2 : 0.000162 -0.000320 SPHERE CHARGE L= 4 : -0.000010 -0.000036 SPHERE CHARGE L= 4 : 0.000019 0.000029 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000003 0.000003 SPHERE CHARGE TOTAL= -815.484220 SPHERE= 4 Ga2 L= 0 : -815.555719 2891.921185 SPHERE CHARGE L= 1 : 0.000043 0.000054 SPHERE CHARGE L= 2 : 0.000129 -0.000055 SPHERE CHARGE L= 2 : 0.000389 -0.001052 SPHERE CHARGE L= 3 : 0.000008 0.000013 SPHERE CHARGE L= 3 : 0.000055 -0.000149 SPHERE CHARGE L= 4 : -0.000001 -0.000005 SPHERE CHARGE L= 4 : 0.000033 0.000046 SPHERE CHARGE L= 4 : 0.000001 0.000001 SPHERE CHARGE L= 5 : 0.000013 0.000016 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000004 0.000004 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE TOTAL= -815.555036 SPHERE= 5 Ga2 L= 0 : -815.555719 2891.921185 SPHERE CHARGE L= 1 : 0.000043 0.000054 SPHERE CHARGE L= 2 : 0.000129 -0.000055 SPHERE CHARGE L= 2 : 0.000389 -0.001052 SPHERE CHARGE L= 3 : 0.000008 0.000013 SPHERE CHARGE L= 3 : 0.000055 -0.000149 SPHERE CHARGE L= 4 : -0.000001 -0.000005 SPHERE CHARGE L= 4 : 0.000033 0.000046 SPHERE CHARGE L= 4 : 0.000001 0.000001 SPHERE CHARGE L= 5 : 0.000013 0.000016 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000004 0.000004 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE TOTAL= -815.555036 SPHERE= 6 Ga2 L= 0 : -815.555719 2891.921185 SPHERE CHARGE L= 1 : 0.000043 0.000054 SPHERE CHARGE L= 2 : 0.000129 -0.000055 SPHERE CHARGE L= 2 : 0.000389 -0.001052 SPHERE CHARGE L= 3 : 0.000008 0.000013 SPHERE CHARGE L= 3 : 0.000055 -0.000149 SPHERE CHARGE L= 4 : -0.000001 -0.000005 SPHERE CHARGE L= 4 : 0.000033 0.000046 SPHERE CHARGE L= 4 : 0.000001 0.000001 SPHERE CHARGE L= 5 : 0.000013 0.000016 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000004 0.000004 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE TOTAL= -815.555036 SPHERE= 7 Ga2 L= 0 : -815.555719 2891.921185 SPHERE CHARGE L= 1 : 0.000043 0.000054 SPHERE CHARGE L= 2 : 0.000129 -0.000055 SPHERE CHARGE L= 2 : 0.000389 -0.001052 SPHERE CHARGE L= 3 : 0.000008 0.000013 SPHERE CHARGE L= 3 : 0.000055 -0.000149 SPHERE CHARGE L= 4 : -0.000001 -0.000005 SPHERE CHARGE L= 4 : 0.000033 0.000046 SPHERE CHARGE L= 4 : 0.000001 0.000001 SPHERE CHARGE L= 5 : 0.000013 0.000016 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000004 0.000004 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000006 0.000008 SPHERE CHARGE L= 6 : 0.000000 0.000001 SPHERE CHARGE TOTAL= -815.555036 PLANE WAVE CONTRIBUTION TOTAL= -0.851142 2. CONSTANT TERMS (H) SPHERE 1 Np1 = -66.751020 SPHERE 2 Co1 = -5.902233 SPHERE 3 Ga1 = -15.867789 SPHERE 4 Ga2 = -62.300929 -------------------------------------------------------------------------------- TOTAL VALUE = -15386.196799 (H) :DEN : DENSITY INTEGRALS = -30772.39359809 :DEN : DENSITY INTEGRALS = -30772.39359809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.11923 0.32692 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.98152 -1.11923 -0.86228 v5,v5c,v5x -0.34942 0.32692 -0.67634 :VZERY:v0,v0c,v0x -0.75396 0.00000 -0.75396 v5,v5c,v5x -0.75396 0.00000 -0.75396 :VZERX:v0,v0c,v0x -2.94840 -1.99506 -0.95334 v5,v5c,v5x -1.14843 -0.50382 -0.64462 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.4 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.1 2. PERCENT TIME COULOMB POT RMT: 0.1 1. PERCENT TIME COULOMB POT SPH: 0.1 2. PERCENT TIME XCPOT SPHERES : 2.6 59. PERCENT TIME XCPOT INTERST : 1.2 28. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.14 0.00 TIME REANALYSE : 0.1 3. PERCENT