-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 69 NOT EQUIV ATOM Cu 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 La 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 0.639 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.000 0.000 0.361 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM O 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 0.000 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 0.000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM O 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 0.818 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.000 0.000 0.182 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 60 192 2.00000000000000 allocation of cfft,cfft1,ust,fft: 66 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Cu Z=29.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.552504184 0.000000000 L= 2 M= 0 SPHERE MM = -0.016362672 0.000000000 L= 4 M= 0 SPHERE MM = -0.107260325 0.000000000 L= 4 M= 4 SPHERE MM = -0.061127584 0.000000000 L= 6 M= 0 SPHERE MM = 0.104317407 0.000000000 L= 6 M= 4 SPHERE MM = 0.136789533 0.000000000 L= 4 M=-4 SPHERE MM = -0.061127584 0.000000000 L= 6 M=-4 SPHERE MM = 0.136789533 0.000000000 ATOM= 2 La Z=57.00 LM= 10 POSITION= 0.000 0.000 0.639 L= 0 M= 0 SPHERE MM = 1.020781212 0.000000000 L= 1 M= 0 SPHERE MM = -0.001757434 0.000000000 L= 2 M= 0 SPHERE MM = -0.033803339 0.000000000 L= 3 M= 0 SPHERE MM = -0.019315463 0.000000000 L= 4 M= 0 SPHERE MM = -0.148815351 0.000000000 L= 4 M= 4 SPHERE MM = 0.019593129 0.000000000 L= 5 M= 0 SPHERE MM = -0.697115496 0.000000000 L= 5 M= 4 SPHERE MM = 0.313239546 0.000000000 L= 6 M= 0 SPHERE MM = -0.322329338 0.000000000 L= 6 M= 4 SPHERE MM = -0.333910881 0.000000000 L= 4 M=-4 SPHERE MM = 0.019593129 0.000000000 L= 5 M=-4 SPHERE MM = 0.313239546 0.000000000 L= 6 M=-4 SPHERE MM = -0.333910881 0.000000000 ATOM= 3 O Z= 8.00 LM= 10 POSITION= 0.000 0.000 0.361 L= 0 M= 0 SPHERE MM = 0.164273663 0.000000000 L= 2 M= 0 SPHERE MM = 0.016588852 0.000000000 L= 2 M= 2 SPHERE MM = -0.012106264 0.000000000 L= 4 M= 0 SPHERE MM = -0.008347365 0.000000000 L= 4 M= 2 SPHERE MM = 0.024332337 0.000000000 L= 4 M= 4 SPHERE MM = -0.026046353 0.000000000 L= 6 M= 0 SPHERE MM = 0.005719690 0.000000000 L= 6 M= 2 SPHERE MM = -0.004919331 0.000000000 L= 6 M= 4 SPHERE MM = 0.003171885 0.000000000 L= 6 M= 6 SPHERE MM = -0.007284104 0.000000000 L= 2 M=-2 SPHERE MM = -0.012106264 0.000000000 L= 4 M=-2 SPHERE MM = 0.024332337 0.000000000 L= 4 M=-4 SPHERE MM = -0.026046353 0.000000000 L= 6 M=-2 SPHERE MM = -0.004919331 0.000000000 L= 6 M=-4 SPHERE MM = 0.003171885 0.000000000 L= 6 M=-6 SPHERE MM = -0.007284104 0.000000000 ATOM= 4 O Z= 8.00 LM= 10 POSITION= 0.500 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.195992155 0.000000000 L= 1 M= 0 SPHERE MM = 0.017725400 0.000000000 L= 2 M= 0 SPHERE MM = -0.023587809 0.000000000 L= 3 M= 0 SPHERE MM = 0.017400639 0.000000000 L= 4 M= 0 SPHERE MM = -0.014686999 0.000000000 L= 4 M= 4 SPHERE MM = 0.004115522 0.000000000 L= 5 M= 0 SPHERE MM = 0.001749723 0.000000000 L= 5 M= 4 SPHERE MM = 0.001979791 0.000000000 L= 6 M= 0 SPHERE MM = -0.005030939 0.000000000 L= 6 M= 4 SPHERE MM = -0.000689455 0.000000000 L= 4 M=-4 SPHERE MM = 0.004115522 0.000000000 L= 5 M=-4 SPHERE MM = 0.001979791 0.000000000 L= 6 M=-4 SPHERE MM = -0.000689455 0.000000000 ATOM= 1 Cu Z=29.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.635104473 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.042594987 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.119138429 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.123313900 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.102505897 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.134902734 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.123313900 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.134902734 0.000000000 ATOM= 2 La Z=57.00 LM= 10 POSITION= 0.000 0.000 0.639 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.747556662 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.009159888 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.037600846 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.014804825 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.151073457 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.028301773 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.673333073 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.302590047 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.327061769 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.318060867 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.028301773 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.302590047 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.318060867 0.000000000 ATOM= 3 O Z= 8.00 LM= 10 POSITION= 0.500 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.966835187 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.018625244 0.000000000 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.018254738 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.007977071 0.000000000 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.023411399 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.024986903 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.005714904 0.000000000 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.004917543 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.003183502 0.000000000 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.007272600 0.000000000 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.018254738 0.000000000 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.023411399 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.024986903 0.000000000 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.004917543 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.003183502 0.000000000 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.007272600 0.000000000 ATOM= 4 O Z= 8.00 LM= 10 POSITION= 0.000 0.000 0.818 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.941246991 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.015780005 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.019402007 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.016709878 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.014274651 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.003957583 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.001724515 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.001922232 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.004935202 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.000691563 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.003957583 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.001922232 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.000691563 0.000000000 ATOM= 1 Cu Z=29.00 LM= 6 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.187608658 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.058957659 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.011878104 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.062186316 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.001811510 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.001886799 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.062186316 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.001886799 0.000000000 ATOM= 2 La Z=57.00 LM= 10 POSITION= 0.000 0.000 0.639 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.768337874 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.010917322 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.003797507 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.004510638 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.002258107 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.008708644 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.023782423 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.010649499 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.004732431 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.015850014 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.008708644 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.010649499 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.015850014 0.000000000 ATOM= 3 O Z= 8.00 LM= 10 POSITION= 0.500 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.131108850 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.002036392 0.000000000 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = 0.006148473 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000370294 0.000000000 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = 0.000920937 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.001059450 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000004786 0.000000000 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = -0.000001787 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000011617 0.000000000 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000011504 0.000000000 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = 0.006148473 0.000000000 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = 0.000920937 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.001059450 0.000000000 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = -0.000001787 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000011617 0.000000000 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000011504 0.000000000 ATOM= 4 O Z= 8.00 LM= 10 POSITION= 0.000 0.000 0.818 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.137239145 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.001945395 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.004185802 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000690761 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.000412348 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000157939 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.000025208 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.000057559 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000095736 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.000002108 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000157939 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.000057559 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.000002108 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 =28.07931 amass, r0: 63.5000000000000 9.047116341308426E-005 nuc: 45 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40215E+00 :EFG001: EFG = -13.80887 *10**21 V / m**2 V20 TOT/SRF= -11.95883 -0.17420 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 6.90443 0.00000 0.00000 6.90443 0.00000 0.00000 0.00000 6.90443 0.00000 0.00000 6.90443 0.00000 0.00000 0.00000 -13.80887 0.00000 0.00000 -13.80887 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: 138.899993896484 1.174409824348975E-004 nuc: 157 ATOMNUMBER= 2 La VCOUL-ZERO = 0.16895E+00 :EFG002: EFG = -17.56684 *10**21 V / m**2 V20 TOT/SRF= -15.21333 -0.05599 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 8.78342 0.00000 0.00000 8.78342 0.00000 0.00000 0.00000 8.78342 0.00000 0.00000 8.78342 0.00000 0.00000 0.00000 -17.56684 0.00000 0.00000 -17.56684 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: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 3 O VCOUL-ZERO = 0.70277E+00 :EFG003: EFG = 5.67936 *10**21 V / m**2 V20 TOT/SRF= -1.12593 -0.29887 V22 TOT/SRF= 5.02930 0.53411 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.67936 0.00000 0.00000 5.67936 0.00000 0.00000 0.00000 -4.37925 0.00000 0.00000 -4.37925 0.00000 0.00000 0.00000 -1.30011 0.00000 0.00000 -1.30011 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 = 0.54216 amass, r0: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80916E+00 :EFG004: EFG = -2.67157 *10**21 V / m**2 V20 TOT/SRF= -2.31364 0.15040 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 1.33578 0.00000 0.00000 1.33578 0.00000 0.00000 0.00000 1.33578 0.00000 0.00000 1.33578 0.00000 0.00000 0.00000 -2.67157 0.00000 0.00000 -2.67157 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 -0.76400 -0.76434 0.00034 4 -0.76391 -0.76461 0.00070 6 -0.76387 -0.76472 0.00085 8 -0.76395 -0.76450 0.00056 10 -0.76402 -0.76430 0.00028 12 -0.76397 -0.76443 0.00046 14 -0.76388 -0.76469 0.00081 16 -0.76389 -0.76466 0.00078 18 -0.76398 -0.76440 0.00042 20 -0.76401 -0.76431 0.00029 22 -0.76393 -0.76454 0.00060 24 -0.76387 -0.76472 0.00086 26 -0.76392 -0.76457 0.00065 28 -0.76401 -0.76432 0.00032 30 -0.76399 -0.76437 0.00038 32 -0.76390 -0.76464 0.00074 34 -0.76387 -0.76470 0.00083 36 -0.76396 -0.76446 0.00051 38 -0.77233 -0.76860 -0.00373 40 -0.77198 -0.77113 -0.00085 42 -0.77059 -0.77472 0.00413 44 -0.77108 -0.77370 0.00262 46 -0.77224 -0.76968 -0.00256 48 -0.77231 -0.76900 -0.00330 50 -0.77148 -0.77274 0.00126 52 -0.77045 -0.77499 0.00454 54 -0.77167 -0.77221 0.00054 56 -0.77232 -0.76878 -0.00354 58 -0.77218 -0.77012 -0.00206 60 -0.77090 -0.77411 0.00322 62 -0.77073 -0.77445 0.00372 64 -0.77209 -0.77061 -0.00148 66 -0.77233 -0.76864 -0.00368 68 -0.77183 -0.77166 -0.00017 70 -0.77050 -0.77490 0.00440 72 -0.77128 -0.77324 0.00196 74 -0.77228 -0.76931 -0.00297 76 -0.77154 -0.77182 0.00028 78 -0.77647 -0.77282 -0.00365 80 -0.77829 -0.77325 -0.00505 82 -0.77463 -0.77242 -0.00221 84 -0.77057 -0.77165 0.00108 86 -0.77330 -0.77215 -0.00115 88 -0.77781 -0.77313 -0.00468 90 -0.77744 -0.77305 -0.00439 92 -0.77266 -0.77203 -0.00063 94 -0.77077 -0.77169 0.00091 96 -0.77528 -0.77256 -0.00272 98 -0.77839 -0.77327 -0.00512 100 -0.77590 -0.77270 -0.00320 102 -0.77110 -0.77175 0.00064 104 -0.77207 -0.77192 -0.00015 106 -0.77699 -0.77294 -0.00405 108 -0.77810 -0.77320 -0.00490 110 -0.77396 -0.77229 -0.00168 112 -0.83994 -0.83958 -0.00036 114 -0.79785 -0.81193 0.01408 116 -0.77794 -0.77262 -0.00532 118 -0.77830 -0.78371 0.00541 120 -0.82023 -0.82769 0.00746 122 -0.83242 -0.83513 0.00271 124 -0.78212 -0.79429 0.01217 126 -0.77821 -0.76964 -0.00858 128 -0.78601 -0.80010 0.01409 130 -0.83654 -0.83758 0.00103 132 -0.81284 -0.82291 0.01008 134 -0.77781 -0.77925 0.00145 136 -0.77778 -0.77552 -0.00226 138 -0.80519 -0.81761 0.01241 140 -0.83908 -0.83907 -0.00001 142 -0.79132 -0.80603 0.01471 144 -0.77811 -0.77064 -0.00747 146 -0.77963 -0.78877 0.00915 148 -0.82689 -0.83180 0.00492 150 -0.97187 -0.95856 -0.01332 152 -0.83341 -0.83451 0.00110 154 -0.77695 -0.78225 0.00530 156 -0.90676 -0.88427 -0.02249 158 -0.98182 -0.97952 -0.00230 160 -0.94344 -0.91764 -0.02581 162 -0.78665 -0.79631 0.00966 164 -0.79711 -0.80707 0.00996 166 -0.95589 -0.93293 -0.02296 168 -0.97993 -0.97520 -0.00473 170 -0.88300 -0.86715 -0.01585 172 -0.77547 -0.77935 0.00388 174 -0.85768 -0.85041 -0.00728 176 -0.97669 -0.96815 -0.00854 178 -0.96513 -0.94670 -0.01842 180 -0.81272 -0.81993 0.00721 182 -0.78036 -0.78795 0.00760 184 -0.92713 -0.90126 -0.02588 186 -1.01462 -1.06044 0.04582 188 -0.97054 -0.95266 -0.01789 190 -0.78496 -0.79945 0.01450 192 -0.84456 -0.84269 -0.00187 194 -0.99792 -1.01411 0.01619 196 -1.00829 -1.04310 0.03481 198 -0.90624 -0.88390 -0.02234 200 -0.77470 -0.78782 0.01312 202 -0.93330 -0.90654 -0.02675 204 -1.01175 -1.05264 0.04090 206 -0.99092 -0.99548 0.00456 208 -0.81783 -0.82530 0.00747 210 -0.79786 -0.81075 0.01289 212 -0.98214 -0.97480 -0.00734 214 -1.01389 -1.05848 0.04459 216 -0.95469 -0.92968 -0.02501 218 -0.77779 -0.79174 0.01395 220 -0.87541 -0.86241 -0.01300 222 -1.00366 -1.03013 0.02647 224 -0.97187 -0.95856 -0.01332 226 -0.83341 -0.83451 0.00110 228 -0.77695 -0.78225 0.00530 230 -0.90676 -0.88427 -0.02249 232 -0.98182 -0.97952 -0.00230 234 -0.94344 -0.91764 -0.02581 236 -0.78665 -0.79631 0.00966 238 -0.79711 -0.80707 0.00996 240 -0.95589 -0.93293 -0.02296 242 -0.97993 -0.97520 -0.00473 244 -0.88300 -0.86715 -0.01585 246 -0.77547 -0.77935 0.00388 248 -0.85768 -0.85041 -0.00728 250 -0.97669 -0.96815 -0.00854 252 -0.96513 -0.94670 -0.01842 254 -0.81272 -0.81993 0.00721 256 -0.78036 -0.78795 0.00760 258 -0.92713 -0.90126 -0.02588 260 -0.83994 -0.83958 -0.00036 262 -0.79785 -0.81193 0.01408 264 -0.77794 -0.77262 -0.00532 266 -0.77830 -0.78371 0.00541 268 -0.82023 -0.82769 0.00746 270 -0.83242 -0.83513 0.00271 272 -0.78212 -0.79429 0.01217 274 -0.77821 -0.76964 -0.00858 276 -0.78601 -0.80010 0.01409 278 -0.83654 -0.83758 0.00103 280 -0.81284 -0.82291 0.01008 282 -0.77781 -0.77925 0.00145 284 -0.77778 -0.77552 -0.00226 286 -0.80519 -0.81761 0.01241 288 -0.83908 -0.83907 -0.00001 290 -0.79132 -0.80603 0.01471 292 -0.77811 -0.77064 -0.00747 294 -0.77963 -0.78877 0.00915 296 -0.82689 -0.83180 0.00492 298 -0.77154 -0.77182 0.00028 300 -0.77647 -0.77282 -0.00365 302 -0.77829 -0.77325 -0.00505 304 -0.77463 -0.77242 -0.00221 306 -0.77057 -0.77165 0.00108 308 -0.77330 -0.77215 -0.00115 310 -0.77781 -0.77313 -0.00468 312 -0.77744 -0.77305 -0.00439 314 -0.77266 -0.77203 -0.00063 316 -0.77077 -0.77169 0.00091 318 -0.77528 -0.77256 -0.00272 320 -0.77839 -0.77327 -0.00512 322 -0.77590 -0.77270 -0.00320 324 -0.77110 -0.77175 0.00064 326 -0.77207 -0.77192 -0.00015 328 -0.77699 -0.77294 -0.00405 330 -0.77810 -0.77320 -0.00490 332 -0.77396 -0.77229 -0.00168 334 -0.77233 -0.76860 -0.00373 336 -0.77198 -0.77113 -0.00085 338 -0.77059 -0.77472 0.00413 340 -0.77108 -0.77370 0.00262 342 -0.77224 -0.76968 -0.00256 344 -0.77231 -0.76900 -0.00330 346 -0.77148 -0.77274 0.00126 348 -0.77045 -0.77499 0.00454 350 -0.77167 -0.77221 0.00054 352 -0.77232 -0.76878 -0.00354 354 -0.77218 -0.77012 -0.00206 356 -0.77090 -0.77411 0.00322 358 -0.77073 -0.77445 0.00372 360 -0.77209 -0.77061 -0.00148 362 -0.77233 -0.76864 -0.00368 364 -0.77183 -0.77166 -0.00017 366 -0.77050 -0.77490 0.00440 368 -0.77128 -0.77324 0.00196 370 -0.77228 -0.76931 -0.00297 372 -0.76400 -0.76434 0.00034 374 -0.76391 -0.76461 0.00070 376 -0.76387 -0.76472 0.00085 378 -0.76395 -0.76450 0.00056 380 -0.76402 -0.76430 0.00028 382 -0.76397 -0.76443 0.00046 384 -0.76388 -0.76469 0.00081 386 -0.76389 -0.76466 0.00078 388 -0.76398 -0.76440 0.00042 390 -0.76401 -0.76431 0.00029 392 -0.76393 -0.76454 0.00060 394 -0.76387 -0.76472 0.00086 396 -0.76392 -0.76457 0.00065 398 -0.76401 -0.76432 0.00032 400 -0.76399 -0.76437 0.00038 402 -0.76390 -0.76464 0.00074 404 -0.76387 -0.76470 0.00083 406 -0.76396 -0.76446 0.00051 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.12101E-01 ATOM 1 LARGEST SIGMA AT R(781)= 1.880 and MAX DIFF: 0.12101E-01 0.45822E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.77383 -0.77755 0.00372 4 -0.77357 -0.77740 0.00383 6 -0.77346 -0.77733 0.00387 8 -0.77367 -0.77746 0.00379 10 -0.77387 -0.77758 0.00371 12 -0.77374 -0.77750 0.00376 14 -0.77349 -0.77735 0.00386 16 -0.77351 -0.77736 0.00385 18 -0.77377 -0.77752 0.00375 20 -0.77386 -0.77757 0.00371 22 -0.77364 -0.77744 0.00380 24 -0.77346 -0.77733 0.00387 26 -0.77360 -0.77742 0.00381 28 -0.77384 -0.77756 0.00372 30 -0.77380 -0.77754 0.00373 32 -0.77354 -0.77738 0.00384 34 -0.77347 -0.77734 0.00386 36 -0.77371 -0.77748 0.00377 38 -0.78352 -0.78045 -0.00307 40 -0.78151 -0.77839 -0.00312 42 -0.77837 -0.77545 -0.00292 44 -0.77929 -0.77628 -0.00301 46 -0.78267 -0.77957 -0.00311 48 -0.78321 -0.78012 -0.00309 50 -0.78014 -0.77707 -0.00307 52 -0.77812 -0.77523 -0.00289 54 -0.78060 -0.77751 -0.00310 56 -0.78338 -0.78030 -0.00308 58 -0.78233 -0.77921 -0.00312 60 -0.77893 -0.77595 -0.00298 62 -0.77861 -0.77567 -0.00294 64 -0.78194 -0.77881 -0.00312 66 -0.78349 -0.78042 -0.00307 68 -0.78106 -0.77795 -0.00311 70 -0.77820 -0.77531 -0.00290 72 -0.77970 -0.77666 -0.00304 74 -0.78297 -0.77987 -0.00310 76 -0.78298 -0.78429 0.00131 78 -0.77392 -0.77308 -0.00085 80 -0.76922 -0.76835 -0.00087 82 -0.77781 -0.77757 -0.00024 84 -0.78436 -0.78618 0.00182 86 -0.78020 -0.78059 0.00039 88 -0.77056 -0.76962 -0.00094 90 -0.77155 -0.77060 -0.00095 92 -0.78125 -0.78197 0.00072 94 -0.78408 -0.78579 0.00171 96 -0.77652 -0.77603 -0.00050 98 -0.76894 -0.76809 -0.00085 100 -0.77522 -0.77451 -0.00070 102 -0.78361 -0.78515 0.00154 104 -0.78219 -0.78321 0.00103 106 -0.77269 -0.77176 -0.00093 108 -0.76977 -0.76887 -0.00091 110 -0.77904 -0.77911 0.00006 112 -0.77955 -0.78294 0.00339 114 -0.77166 -0.77290 0.00124 116 -0.75593 -0.75862 0.00269 118 -0.76125 -0.76265 0.00140 120 -0.77631 -0.77862 0.00232 122 -0.77835 -0.78132 0.00297 124 -0.76559 -0.76649 0.00090 126 -0.75434 -0.75754 0.00320 128 -0.76772 -0.76860 0.00088 130 -0.77902 -0.78221 0.00320 132 -0.77495 -0.77689 0.00194 134 -0.75922 -0.76103 0.00181 136 -0.75741 -0.75967 0.00227 138 -0.77340 -0.77496 0.00157 140 -0.77942 -0.78276 0.00334 142 -0.76976 -0.77076 0.00100 144 -0.75488 -0.75790 0.00302 146 -0.76341 -0.76449 0.00108 148 -0.77745 -0.78012 0.00267 150 -0.77191 -0.76879 -0.00312 152 -0.76204 -0.76125 -0.00079 154 -0.75782 -0.75808 0.00026 156 -0.76598 -0.76428 -0.00171 158 -0.77362 -0.77007 -0.00355 160 -0.76863 -0.76631 -0.00233 162 -0.75897 -0.75893 -0.00004 164 -0.75984 -0.75958 -0.00025 166 -0.76985 -0.76724 -0.00262 168 -0.77326 -0.76981 -0.00346 170 -0.76463 -0.76324 -0.00139 172 -0.75758 -0.75790 0.00032 174 -0.76330 -0.76222 -0.00108 176 -0.77269 -0.76938 -0.00331 178 -0.77096 -0.76807 -0.00288 180 -0.76087 -0.76037 -0.00051 182 -0.75829 -0.75842 0.00014 184 -0.76733 -0.76531 -0.00202 186 -0.76321 -0.76663 0.00343 188 -0.77300 -0.77081 -0.00219 190 -0.77863 -0.77674 -0.00189 192 -0.77764 -0.77507 -0.00257 194 -0.76824 -0.76843 0.00018 196 -0.76525 -0.76730 0.00205 198 -0.77634 -0.77347 -0.00287 200 -0.77885 -0.77719 -0.00166 202 -0.77543 -0.77259 -0.00284 204 -0.76415 -0.76694 0.00278 206 -0.76990 -0.76915 -0.00075 208 -0.77807 -0.77574 -0.00233 210 -0.77840 -0.77630 -0.00209 212 -0.77151 -0.76995 -0.00156 214 -0.76345 -0.76671 0.00326 216 -0.77431 -0.77170 -0.00262 218 -0.77877 -0.77704 -0.00174 220 -0.77707 -0.77430 -0.00277 222 -0.76666 -0.76781 0.00115 224 -0.77228 -0.77397 0.00169 226 -0.78393 -0.78652 0.00259 228 -0.78584 -0.79181 0.00596 230 -0.78097 -0.78149 0.00052 232 -0.76844 -0.77185 0.00341 234 -0.77787 -0.77811 0.00024 236 -0.78539 -0.79039 0.00499 238 -0.78502 -0.78930 0.00427 240 -0.77604 -0.77656 0.00052 242 -0.76929 -0.77229 0.00299 244 -0.78217 -0.78322 0.00105 246 -0.78593 -0.79210 0.00617 248 -0.78315 -0.78491 0.00176 250 -0.77061 -0.77300 0.00239 252 -0.77414 -0.77517 0.00103 254 -0.78454 -0.78800 0.00345 256 -0.78566 -0.79123 0.00557 258 -0.77953 -0.77977 0.00023 260 -0.76389 -0.76427 0.00038 262 -0.77168 -0.76966 -0.00202 264 -0.77915 -0.77732 -0.00183 266 -0.77736 -0.77516 -0.00221 268 -0.76756 -0.76659 -0.00097 270 -0.76533 -0.76514 -0.00019 272 -0.77545 -0.77310 -0.00235 274 -0.77960 -0.77790 -0.00170 276 -0.77429 -0.77197 -0.00233 278 -0.76455 -0.76466 0.00012 280 -0.76889 -0.76752 -0.00137 282 -0.77811 -0.77603 -0.00208 284 -0.77870 -0.77675 -0.00195 286 -0.77029 -0.76855 -0.00173 288 -0.76406 -0.76437 0.00031 290 -0.77303 -0.77081 -0.00222 292 -0.77945 -0.77770 -0.00175 294 -0.77648 -0.77417 -0.00230 296 -0.76635 -0.76579 -0.00056 298 -0.76105 -0.75791 -0.00314 300 -0.76301 -0.76050 -0.00251 302 -0.76378 -0.76159 -0.00219 304 -0.76224 -0.75946 -0.00278 306 -0.76070 -0.75748 -0.00323 308 -0.76172 -0.75877 -0.00295 310 -0.76358 -0.76129 -0.00228 312 -0.76342 -0.76107 -0.00235 314 -0.76147 -0.75845 -0.00302 316 -0.76078 -0.75757 -0.00321 318 -0.76251 -0.75982 -0.00269 320 -0.76382 -0.76165 -0.00218 322 -0.76276 -0.76017 -0.00260 324 -0.76089 -0.75771 -0.00318 326 -0.76125 -0.75816 -0.00308 328 -0.76322 -0.76080 -0.00242 330 -0.76370 -0.76147 -0.00223 332 -0.76198 -0.75911 -0.00287 334 -0.78601 -0.79250 0.00648 336 -0.78592 -0.79268 0.00676 338 -0.78579 -0.79293 0.00714 340 -0.78583 -0.79286 0.00703 342 -0.78597 -0.79258 0.00660 344 -0.78600 -0.79253 0.00653 346 -0.78586 -0.79279 0.00693 348 -0.78578 -0.79295 0.00717 350 -0.78588 -0.79275 0.00687 352 -0.78601 -0.79251 0.00650 354 -0.78596 -0.79261 0.00665 356 -0.78581 -0.79289 0.00708 358 -0.78580 -0.79291 0.00711 360 -0.78594 -0.79264 0.00670 362 -0.78601 -0.79250 0.00649 364 -0.78590 -0.79272 0.00681 366 -0.78578 -0.79295 0.00716 368 -0.78584 -0.79283 0.00698 370 -0.78599 -0.79255 0.00656 372 -0.86313 -0.85604 -0.00709 374 -0.86311 -0.85604 -0.00707 376 -0.86311 -0.85604 -0.00706 378 -0.86312 -0.85604 -0.00708 380 -0.86313 -0.85604 -0.00709 382 -0.86312 -0.85604 -0.00708 384 -0.86311 -0.85604 -0.00706 386 -0.86311 -0.85604 -0.00707 388 -0.86313 -0.85604 -0.00709 390 -0.86313 -0.85604 -0.00709 392 -0.86312 -0.85604 -0.00708 394 -0.86311 -0.85604 -0.00706 396 -0.86312 -0.85604 -0.00707 398 -0.86313 -0.85604 -0.00709 400 -0.86313 -0.85604 -0.00709 402 -0.86311 -0.85604 -0.00707 404 -0.86311 -0.85604 -0.00706 406 -0.86312 -0.85604 -0.00708 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.31354E-02 ATOM 2 LARGEST SIGMA AT R(781)= 2.340 and MAX DIFF: 0.31354E-02 0.71712E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.95101 -0.95119 0.00017 4 -0.95153 -0.95156 0.00003 6 -0.95235 -0.95215 -0.00020 8 -0.95312 -0.95268 -0.00044 10 -0.95348 -0.95292 -0.00055 12 -0.95326 -0.95277 -0.00048 14 -0.95257 -0.95230 -0.00027 16 -0.95172 -0.95170 -0.00002 18 -0.95110 -0.95125 0.00015 20 -0.95096 -0.95115 0.00019 22 -0.95136 -0.95144 0.00008 24 -0.95214 -0.95200 -0.00014 26 -0.95295 -0.95257 -0.00039 28 -0.95344 -0.95290 -0.00054 30 -0.95336 -0.95285 -0.00052 32 -0.95277 -0.95244 -0.00033 34 -0.95193 -0.95185 -0.00008 36 -0.95122 -0.95134 0.00012 38 -0.94989 -0.95047 0.00057 40 -0.95059 -0.95118 0.00059 42 -0.95270 -0.95317 0.00047 44 -0.95564 -0.95568 0.00004 46 -0.95794 -0.95745 -0.00049 48 -0.95823 -0.95766 -0.00057 50 -0.95634 -0.95623 -0.00011 52 -0.95341 -0.95380 0.00039 54 -0.95099 -0.95157 0.00058 56 -0.94994 -0.95051 0.00057 58 -0.95028 -0.95087 0.00059 60 -0.95205 -0.95258 0.00053 62 -0.95490 -0.95507 0.00017 64 -0.95751 -0.95713 -0.00038 66 -0.95838 -0.95777 -0.00061 68 -0.95697 -0.95672 -0.00025 70 -0.95415 -0.95444 0.00029 72 -0.95148 -0.95204 0.00057 74 -0.95007 -0.95065 0.00058 76 -0.95470 -0.95391 -0.00079 78 -0.95347 -0.95328 -0.00019 80 -0.95496 -0.95536 0.00040 82 -0.95883 -0.95912 0.00029 84 -0.96120 -0.96103 -0.00017 86 -0.95971 -0.95986 0.00016 88 -0.95585 -0.95630 0.00045 90 -0.95348 -0.95348 0.00000 92 -0.95436 -0.95367 -0.00069 94 -0.95493 -0.95409 -0.00085 96 -0.95366 -0.95328 -0.00038 98 -0.95424 -0.95455 0.00031 100 -0.95785 -0.95824 0.00039 102 -0.96094 -0.96084 -0.00010 104 -0.96043 -0.96044 0.00002 106 -0.95683 -0.95728 0.00045 108 -0.95373 -0.95391 0.00017 110 -0.95398 -0.95344 -0.00055 112 -0.97128 -0.97183 0.00055 114 -0.96458 -0.96430 -0.00028 116 -0.95495 -0.95443 -0.00052 118 -0.95446 -0.95482 0.00036 120 -0.95893 -0.95885 -0.00008 122 -0.95970 -0.95941 -0.00029 124 -0.95551 -0.95591 0.00040 126 -0.95385 -0.95358 -0.00027 128 -0.96178 -0.96123 -0.00055 130 -0.97078 -0.97127 0.00049 132 -0.96719 -0.96724 0.00004 134 -0.95674 -0.95605 -0.00069 136 -0.95372 -0.95394 0.00022 138 -0.95789 -0.95804 0.00015 140 -0.96011 -0.95969 -0.00042 142 -0.95671 -0.95703 0.00033 144 -0.95347 -0.95346 0.00000 146 -0.95909 -0.95838 -0.00071 148 -0.96935 -0.96967 0.00032 150 -0.99373 -0.99461 0.00088 152 -0.96656 -0.96691 0.00035 154 -0.95077 -0.95035 -0.00042 156 -0.95206 -0.95246 0.00040 158 -0.95631 -0.95575 -0.00056 160 -0.95347 -0.95368 0.00021 162 -0.94986 -0.94980 -0.00005 164 -0.96088 -0.96056 -0.00032 166 -0.98756 -0.98884 0.00128 168 -0.99793 -0.99838 0.00046 170 -0.97318 -0.97420 0.00102 172 -0.95290 -0.95220 -0.00070 174 -0.95080 -0.95122 0.00043 176 -0.95578 -0.95539 -0.00038 178 -0.95478 -0.95469 -0.00009 180 -0.94996 -0.95022 0.00026 182 -0.95630 -0.95559 -0.00070 184 -0.98040 -0.98177 0.00137 186 -1.01746 -1.01403 -0.00343 188 -0.99006 -0.99084 0.00077 190 -0.95694 -0.95634 -0.00060 192 -0.94767 -0.94792 0.00026 194 -0.95232 -0.95253 0.00021 196 -0.95336 -0.95330 -0.00006 198 -0.94832 -0.94885 0.00054 200 -0.95245 -0.95163 -0.00082 202 -0.97978 -0.98098 0.00119 204 -1.01533 -1.01234 -0.00299 206 -1.00038 -1.00000 -0.00038 208 -0.96297 -0.96302 0.00005 210 -0.94795 -0.94777 -0.00017 212 -0.95097 -0.95143 0.00047 214 -0.95392 -0.95370 -0.00022 216 -0.94953 -0.95013 0.00060 218 -0.94948 -0.94887 -0.00061 220 -0.97060 -0.97143 0.00083 222 -1.00929 -1.00746 -0.00182 224 -0.99373 -0.99461 0.00088 226 -0.96656 -0.96691 0.00035 228 -0.95077 -0.95035 -0.00042 230 -0.95206 -0.95246 0.00040 232 -0.95631 -0.95575 -0.00056 234 -0.95347 -0.95368 0.00021 236 -0.94986 -0.94980 -0.00005 238 -0.96088 -0.96056 -0.00032 240 -0.98756 -0.98884 0.00128 242 -0.99793 -0.99838 0.00046 244 -0.97318 -0.97420 0.00102 246 -0.95290 -0.95220 -0.00070 248 -0.95080 -0.95122 0.00043 250 -0.95578 -0.95539 -0.00038 252 -0.95478 -0.95469 -0.00009 254 -0.94996 -0.95022 0.00026 256 -0.95630 -0.95559 -0.00070 258 -0.98040 -0.98177 0.00137 260 -0.97128 -0.97183 0.00055 262 -0.96458 -0.96430 -0.00028 264 -0.95495 -0.95443 -0.00052 266 -0.95446 -0.95482 0.00036 268 -0.95893 -0.95885 -0.00008 270 -0.95970 -0.95941 -0.00029 272 -0.95551 -0.95591 0.00040 274 -0.95385 -0.95358 -0.00027 276 -0.96178 -0.96123 -0.00055 278 -0.97078 -0.97127 0.00049 280 -0.96719 -0.96724 0.00004 282 -0.95674 -0.95605 -0.00069 284 -0.95372 -0.95394 0.00022 286 -0.95789 -0.95804 0.00015 288 -0.96011 -0.95969 -0.00042 290 -0.95671 -0.95703 0.00033 292 -0.95347 -0.95346 0.00000 294 -0.95909 -0.95838 -0.00071 296 -0.96935 -0.96967 0.00032 298 -0.95470 -0.95391 -0.00079 300 -0.95347 -0.95328 -0.00019 302 -0.95496 -0.95536 0.00040 304 -0.95883 -0.95912 0.00029 306 -0.96120 -0.96103 -0.00017 308 -0.95971 -0.95986 0.00016 310 -0.95585 -0.95630 0.00045 312 -0.95348 -0.95348 0.00000 314 -0.95436 -0.95367 -0.00069 316 -0.95493 -0.95409 -0.00085 318 -0.95366 -0.95328 -0.00038 320 -0.95424 -0.95455 0.00031 322 -0.95785 -0.95824 0.00039 324 -0.96094 -0.96084 -0.00010 326 -0.96043 -0.96044 0.00002 328 -0.95683 -0.95728 0.00045 330 -0.95373 -0.95391 0.00017 332 -0.95398 -0.95344 -0.00055 334 -0.94989 -0.95047 0.00057 336 -0.95059 -0.95118 0.00059 338 -0.95270 -0.95317 0.00047 340 -0.95564 -0.95568 0.00004 342 -0.95794 -0.95745 -0.00049 344 -0.95823 -0.95766 -0.00057 346 -0.95634 -0.95623 -0.00011 348 -0.95341 -0.95380 0.00039 350 -0.95099 -0.95157 0.00058 352 -0.94994 -0.95051 0.00057 354 -0.95028 -0.95087 0.00059 356 -0.95205 -0.95258 0.00053 358 -0.95490 -0.95507 0.00017 360 -0.95751 -0.95713 -0.00038 362 -0.95838 -0.95777 -0.00061 364 -0.95697 -0.95672 -0.00025 366 -0.95415 -0.95444 0.00029 368 -0.95148 -0.95204 0.00057 370 -0.95007 -0.95065 0.00058 372 -0.95101 -0.95119 0.00017 374 -0.95153 -0.95156 0.00003 376 -0.95235 -0.95215 -0.00020 378 -0.95312 -0.95268 -0.00044 380 -0.95348 -0.95292 -0.00055 382 -0.95326 -0.95277 -0.00048 384 -0.95257 -0.95230 -0.00027 386 -0.95172 -0.95170 -0.00002 388 -0.95110 -0.95125 0.00015 390 -0.95096 -0.95115 0.00019 392 -0.95136 -0.95144 0.00008 394 -0.95214 -0.95200 -0.00014 396 -0.95295 -0.95257 -0.00039 398 -0.95344 -0.95290 -0.00054 400 -0.95336 -0.95285 -0.00052 402 -0.95277 -0.95244 -0.00033 404 -0.95193 -0.95185 -0.00008 406 -0.95122 -0.95134 0.00012 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.62635E-03 ATOM 3 LARGEST SIGMA AT R(781)= 1.670 and MAX DIFF: 0.62635E-03 0.34305E-02 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.98059 -0.98072 0.00012 4 -0.98059 -0.98071 0.00012 6 -0.98059 -0.98071 0.00012 8 -0.98059 -0.98071 0.00012 10 -0.98059 -0.98072 0.00012 12 -0.98059 -0.98071 0.00012 14 -0.98059 -0.98071 0.00012 16 -0.98059 -0.98071 0.00012 18 -0.98059 -0.98071 0.00012 20 -0.98059 -0.98072 0.00012 22 -0.98059 -0.98071 0.00012 24 -0.98059 -0.98071 0.00012 26 -0.98059 -0.98071 0.00012 28 -0.98059 -0.98072 0.00012 30 -0.98059 -0.98071 0.00012 32 -0.98059 -0.98071 0.00012 34 -0.98059 -0.98071 0.00012 36 -0.98059 -0.98071 0.00012 38 -0.97326 -0.97318 -0.00008 40 -0.97323 -0.97313 -0.00010 42 -0.97319 -0.97307 -0.00012 44 -0.97320 -0.97309 -0.00012 46 -0.97325 -0.97316 -0.00009 48 -0.97325 -0.97317 -0.00008 50 -0.97321 -0.97311 -0.00011 52 -0.97319 -0.97307 -0.00013 54 -0.97322 -0.97311 -0.00011 56 -0.97326 -0.97317 -0.00008 58 -0.97324 -0.97315 -0.00009 60 -0.97320 -0.97308 -0.00012 62 -0.97320 -0.97308 -0.00012 64 -0.97324 -0.97314 -0.00010 66 -0.97326 -0.97318 -0.00008 68 -0.97323 -0.97312 -0.00010 70 -0.97319 -0.97307 -0.00012 72 -0.97321 -0.97310 -0.00011 74 -0.97325 -0.97316 -0.00009 76 -0.96077 -0.96076 -0.00001 78 -0.96058 -0.96061 0.00003 80 -0.96050 -0.96055 0.00005 82 -0.96066 -0.96067 0.00001 84 -0.96080 -0.96078 -0.00002 86 -0.96071 -0.96071 0.00000 88 -0.96052 -0.96056 0.00004 90 -0.96054 -0.96058 0.00004 92 -0.96073 -0.96073 0.00000 94 -0.96080 -0.96078 -0.00002 96 -0.96063 -0.96065 0.00002 98 -0.96049 -0.96054 0.00005 100 -0.96060 -0.96063 0.00002 102 -0.96078 -0.96077 -0.00001 104 -0.96075 -0.96074 -0.00001 106 -0.96056 -0.96059 0.00003 108 -0.96051 -0.96055 0.00005 110 -0.96068 -0.96069 0.00001 112 -0.94929 -0.94933 0.00005 114 -0.94937 -0.94944 0.00007 116 -0.94950 -0.94960 0.00010 118 -0.94947 -0.94955 0.00009 120 -0.94932 -0.94938 0.00006 122 -0.94930 -0.94935 0.00005 124 -0.94943 -0.94951 0.00008 126 -0.94951 -0.94961 0.00010 128 -0.94941 -0.94949 0.00008 130 -0.94929 -0.94934 0.00005 132 -0.94934 -0.94940 0.00006 134 -0.94948 -0.94957 0.00009 136 -0.94949 -0.94959 0.00009 138 -0.94936 -0.94942 0.00006 140 -0.94929 -0.94933 0.00005 142 -0.94939 -0.94947 0.00007 144 -0.94951 -0.94961 0.00010 146 -0.94945 -0.94953 0.00008 148 -0.94931 -0.94936 0.00005 150 -0.94469 -0.94463 -0.00006 152 -0.94593 -0.94580 -0.00013 154 -0.94641 -0.94629 -0.00012 156 -0.94545 -0.94533 -0.00012 158 -0.94447 -0.94443 -0.00004 160 -0.94511 -0.94501 -0.00010 162 -0.94628 -0.94616 -0.00012 164 -0.94618 -0.94606 -0.00012 166 -0.94496 -0.94487 -0.00009 168 -0.94451 -0.94447 -0.00005 170 -0.94561 -0.94549 -0.00012 172 -0.94644 -0.94632 -0.00012 174 -0.94577 -0.94565 -0.00013 176 -0.94459 -0.94453 -0.00005 178 -0.94481 -0.94474 -0.00008 180 -0.94606 -0.94594 -0.00013 182 -0.94636 -0.94624 -0.00012 184 -0.94528 -0.94517 -0.00011 186 -0.94462 -0.94475 0.00013 188 -0.94625 -0.94624 -0.00001 190 -0.94826 -0.94835 0.00009 192 -0.94773 -0.94775 0.00003 194 -0.94534 -0.94539 0.00004 196 -0.94489 -0.94499 0.00009 198 -0.94719 -0.94718 -0.00001 200 -0.94840 -0.94851 0.00011 202 -0.94689 -0.94687 -0.00002 204 -0.94474 -0.94486 0.00011 206 -0.94562 -0.94564 0.00002 208 -0.94795 -0.94799 0.00005 210 -0.94812 -0.94819 0.00007 212 -0.94593 -0.94593 0.00000 214 -0.94465 -0.94478 0.00012 216 -0.94657 -0.94655 -0.00002 218 -0.94835 -0.94846 0.00010 220 -0.94747 -0.94748 0.00001 222 -0.94510 -0.94517 0.00007 224 -0.94536 -0.94537 0.00001 226 -0.94801 -0.94802 0.00001 228 -0.94899 -0.94913 0.00014 230 -0.94700 -0.94695 -0.00005 232 -0.94486 -0.94492 0.00006 234 -0.94629 -0.94624 -0.00005 236 -0.94873 -0.94883 0.00010 238 -0.94853 -0.94860 0.00007 240 -0.94595 -0.94591 -0.00003 242 -0.94497 -0.94501 0.00004 244 -0.94736 -0.94732 -0.00004 246 -0.94904 -0.94919 0.00015 248 -0.94769 -0.94768 -0.00002 250 -0.94513 -0.94516 0.00003 252 -0.94563 -0.94562 -0.00001 254 -0.94829 -0.94833 0.00004 256 -0.94889 -0.94901 0.00012 258 -0.94664 -0.94659 -0.00005 260 -0.94279 -0.94277 -0.00002 262 -0.94413 -0.94402 -0.00011 264 -0.94587 -0.94578 -0.00008 266 -0.94539 -0.94529 -0.00011 268 -0.94338 -0.94331 -0.00007 270 -0.94302 -0.94297 -0.00004 272 -0.94493 -0.94481 -0.00012 274 -0.94599 -0.94592 -0.00007 276 -0.94467 -0.94455 -0.00012 278 -0.94289 -0.94286 -0.00003 280 -0.94361 -0.94352 -0.00009 282 -0.94558 -0.94549 -0.00010 284 -0.94574 -0.94565 -0.00009 286 -0.94386 -0.94376 -0.00010 288 -0.94282 -0.94280 -0.00002 290 -0.94440 -0.94428 -0.00012 292 -0.94595 -0.94587 -0.00008 294 -0.94517 -0.94506 -0.00012 296 -0.94318 -0.94312 -0.00006 298 -0.94049 -0.94061 0.00012 300 -0.94141 -0.94147 0.00006 302 -0.94178 -0.94183 0.00005 304 -0.94104 -0.94112 0.00008 306 -0.94033 -0.94046 0.00013 308 -0.94080 -0.94089 0.00009 310 -0.94168 -0.94174 0.00005 312 -0.94161 -0.94166 0.00005 314 -0.94068 -0.94078 0.00010 316 -0.94036 -0.94049 0.00013 318 -0.94117 -0.94124 0.00007 320 -0.94181 -0.94185 0.00005 322 -0.94129 -0.94136 0.00007 324 -0.94042 -0.94054 0.00012 326 -0.94058 -0.94069 0.00011 328 -0.94151 -0.94157 0.00006 330 -0.94174 -0.94179 0.00005 332 -0.94092 -0.94101 0.00009 334 -0.93944 -0.93938 -0.00006 336 -0.93955 -0.93950 -0.00005 338 -0.93971 -0.93967 -0.00004 340 -0.93967 -0.93963 -0.00004 342 -0.93949 -0.93943 -0.00006 344 -0.93946 -0.93940 -0.00006 346 -0.93962 -0.93958 -0.00005 348 -0.93972 -0.93969 -0.00004 350 -0.93960 -0.93955 -0.00005 352 -0.93945 -0.93939 -0.00006 354 -0.93951 -0.93945 -0.00006 356 -0.93969 -0.93964 -0.00004 358 -0.93970 -0.93966 -0.00004 360 -0.93953 -0.93948 -0.00005 362 -0.93944 -0.93938 -0.00006 364 -0.93958 -0.93953 -0.00005 366 -0.93972 -0.93968 -0.00004 368 -0.93965 -0.93960 -0.00004 370 -0.93947 -0.93942 -0.00006 372 -0.93908 -0.93909 0.00002 374 -0.93908 -0.93910 0.00002 376 -0.93908 -0.93910 0.00002 378 -0.93908 -0.93910 0.00002 380 -0.93908 -0.93909 0.00001 382 -0.93908 -0.93909 0.00002 384 -0.93908 -0.93910 0.00002 386 -0.93908 -0.93910 0.00002 388 -0.93908 -0.93909 0.00002 390 -0.93908 -0.93909 0.00002 392 -0.93908 -0.93910 0.00002 394 -0.93908 -0.93910 0.00002 396 -0.93908 -0.93910 0.00002 398 -0.93908 -0.93909 0.00002 400 -0.93908 -0.93909 0.00002 402 -0.93908 -0.93910 0.00002 404 -0.93908 -0.93910 0.00002 406 -0.93908 -0.93910 0.00002 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.79709E-04 ATOM 4 LARGEST SIGMA AT R(779)= 1.629 and MAX DIFF: 0.83626E-04 0.18373E-03 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.81237E+00 0.00000E+00 -0.81237E+00 0.00000E+00 0 0 1 0.13631E-16 0.10280E-18 0.13631E-16 0.10280E-18 0 0 2 -0.32489E-01 0.11873E-16 -0.32489E-01 0.11873E-16 0 0 3 -0.28893E-16 0.32890E-17 -0.28893E-16 0.32890E-17 0 0 4 0.18281E-01 -0.10069E-16 0.18281E-01 -0.10069E-16 0 0 5 -0.42396E-17 -0.13758E-16 -0.42396E-17 -0.13758E-16 0 0 6 -0.64479E-01 0.16777E-16 -0.64479E-01 0.16777E-16 0 0 7 0.14026E-16 -0.89220E-17 0.14026E-16 -0.89220E-17 0 0 8 0.80193E-04 -0.69557E-17 0.80193E-04 -0.69557E-17 0 0 9 -0.10592E-16 0.20612E-16 -0.10592E-16 0.20612E-16 0 0 10 0.18677E-02 0.27495E-17 0.18677E-02 0.27495E-17 0 0 11 -0.20395E-16 -0.16011E-18 -0.20395E-16 -0.16011E-18 0 0 12 0.26966E-02 -0.88407E-18 0.26966E-02 -0.88407E-18 0 0 13 -0.89521E-17 -0.65084E-17 -0.89521E-17 -0.65084E-17 0 0 14 0.25575E-02 0.33197E-17 0.25575E-02 0.33197E-17 0 0 15 -0.10749E-17 0.82693E-17 -0.10749E-17 0.82693E-17 0 0 16 0.11024E-02 -0.10336E-16 0.11024E-02 -0.10336E-16 0 0 17 0.25032E-16 -0.20914E-17 0.25032E-16 -0.20914E-17 0 0 18 0.74193E-03 -0.19131E-16 0.74193E-03 -0.19131E-16 0 0 19 -0.17049E-16 0.16971E-17 -0.17049E-16 0.16971E-17 0 0 20 -0.63498E-03 0.53123E-17 -0.63498E-03 0.53123E-17 0 0 21 0.62995E-18 0.40368E-17 0.62995E-18 0.40368E-17 0 0 22 -0.39857E-03 0.97090E-17 -0.39857E-03 0.97090E-17 0 0 23 -0.34072E-17 0.97928E-17 -0.34072E-17 0.97928E-17 0 0 24 0.18049E-03 0.14880E-16 0.18049E-03 0.14880E-16 0 0 25 0.42309E-17 0.58998E-17 0.42309E-17 0.58998E-17 0 0 26 0.36309E-03 0.31224E-17 0.36309E-03 0.31224E-17 0 0 27 0.69768E-17 0.77166E-17 0.69768E-17 0.77166E-17 0 0 28 0.67869E-03 0.23341E-16 0.67869E-03 0.23341E-16 0 0 29 -0.69448E-17 0.57984E-17 -0.69448E-17 0.57984E-17 0 0 30 -0.30789E-03 -0.59051E-17 -0.30789E-03 -0.59051E-17 0 0 31 -0.91447E-18 -0.69960E-17 -0.91447E-18 -0.69960E-17 0 0 32 -0.78200E-04 0.11033E-16 -0.78200E-04 0.11033E-16 0 0 33 0.26004E-17 -0.52871E-18 0.26004E-17 -0.52871E-18 0 0 34 -0.63704E-03 -0.33708E-17 -0.63704E-03 -0.33708E-17 0 0 35 -0.19321E-16 0.53097E-17 -0.19321E-16 0.53097E-17 0 0 36 0.30042E-03 0.64557E-17 0.30042E-03 0.64557E-17 0 0 37 -0.19772E-17 0.37963E-18 -0.19772E-17 0.37963E-18 0 0 38 -0.56328E-04 -0.13005E-16 -0.56328E-04 -0.13005E-16 0 0 39 0.84194E-18 0.55181E-17 0.84194E-18 0.55181E-17 0 0 40 0.33792E-03 0.12421E-16 0.33792E-03 0.12421E-16 0 0 41 -0.25445E-17 -0.22225E-17 -0.25445E-17 -0.22225E-17 0 0 42 -0.35278E-03 0.27632E-16 -0.35278E-03 0.27632E-16 0 0 43 -0.44941E-17 -0.95594E-17 -0.44941E-17 -0.95594E-17 0 0 44 -0.92604E-04 0.60730E-17 -0.92604E-04 0.60730E-17 0 0 45 0.10697E-16 0.88226E-17 0.10697E-16 0.88226E-17 0 0 46 -0.20864E-03 0.54634E-17 -0.20864E-03 0.54634E-17 0 0 47 -0.98495E-18 0.51540E-17 -0.98495E-18 0.51540E-17 0 0 48 0.18856E-03 0.00000E+00 0.18856E-03 0.00000E+00 0 0 49 0.11929E-16 -0.13518E-17 0.11929E-16 -0.13518E-17 0 0 50 0.10733E-03 0.81718E-17 0.10733E-03 0.81718E-17 0 0 51 -0.42052E-17 -0.11074E-16 -0.42052E-17 -0.11074E-16 0 0 52 0.33978E-04 -0.14489E-16 0.33978E-04 -0.14489E-16 0 0 53 0.26152E-17 -0.48047E-17 0.26152E-17 -0.48047E-17 0 0 54 -0.99723E-04 -0.22040E-16 -0.99723E-04 -0.22040E-16 0 0 55 0.15474E-17 0.24830E-17 0.15474E-17 0.24830E-17 0 0 56 -0.11860E-03 -0.50624E-16 -0.11860E-03 -0.50624E-16 0 0 57 -0.31245E-17 0.66280E-17 -0.31245E-17 0.66280E-17 0 0 58 0.57860E-04 0.23062E-16 0.57860E-04 0.23062E-16 0 0 59 -0.20536E-17 -0.35407E-17 -0.20536E-17 -0.35407E-17 0 0 60 0.50512E-04 -0.14515E-16 0.50512E-04 -0.14515E-16 0 0 61 0.23214E-18 -0.31023E-17 0.23214E-18 -0.31023E-17 0 0 62 0.11232E-03 0.40023E-18 0.11232E-03 0.40023E-18 0 0 63 -0.65679E-17 -0.25253E-17 -0.65679E-17 -0.25253E-17 0 0 64 -0.69549E-04 0.52482E-17 -0.69549E-04 0.52482E-17 0 0 65 0.63620E-17 0.54753E-17 0.63620E-17 0.54753E-17 0 0 66 -0.67440E-05 -0.11883E-16 -0.67440E-05 -0.11883E-16 0 0 67 0.30097E-17 -0.22200E-17 0.30097E-17 -0.22200E-17 0 0 68 -0.61279E-04 0.20958E-16 -0.61279E-04 0.20958E-16 0 0 69 -0.28646E-17 -0.11721E-17 -0.28646E-17 -0.11721E-17 0 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0.46471E-17 0 0140 0.33978E-04 0.13968E-16 0.33978E-04 0.13968E-16 0 0141 -0.42052E-17 0.11074E-16 -0.42052E-17 0.11074E-16 0 0142 0.10733E-03 -0.10326E-16 0.10733E-03 -0.10326E-16 0 0143 0.12485E-16 0.15376E-17 0.12485E-16 0.15376E-17 0 0144 0.18856E-03 0.00000E+00 0.18856E-03 0.00000E+00 0 0145 -0.63255E-18 -0.51656E-17 -0.63255E-18 -0.51656E-17 0 0146 -0.20864E-03 -0.49864E-17 -0.20864E-03 -0.49864E-17 0 0147 0.10697E-16 -0.88226E-17 0.10697E-16 -0.88226E-17 0 0148 -0.92604E-04 -0.39625E-17 -0.92604E-04 -0.39625E-17 0 0149 -0.53404E-17 0.91556E-17 -0.53404E-17 0.91556E-17 0 0150 -0.35278E-03 -0.22040E-16 -0.35278E-03 -0.22040E-16 0 0151 -0.28263E-17 0.25710E-17 -0.28263E-17 0.25710E-17 0 0152 0.33792E-03 -0.13781E-16 0.33792E-03 -0.13781E-16 0 0153 0.84194E-18 -0.55181E-17 0.84194E-18 -0.55181E-17 0 0154 -0.56328E-04 0.12865E-16 -0.56328E-04 0.12865E-16 0 0155 -0.15135E-17 0.34759E-18 -0.15135E-17 0.34759E-18 0 0156 0.30042E-03 -0.64557E-17 0.30042E-03 -0.64557E-17 0 0157 -0.20514E-16 -0.40179E-17 -0.20514E-16 -0.40179E-17 0 0158 -0.63704E-03 0.41832E-17 -0.63704E-03 0.41832E-17 0 0159 0.26004E-17 0.52871E-18 0.26004E-17 0.52871E-18 0 0160 -0.78200E-04 -0.11857E-16 -0.78200E-04 -0.11857E-16 0 0161 -0.83927E-18 0.78184E-17 -0.83927E-18 0.78184E-17 0 0162 -0.30789E-03 0.11143E-16 -0.30789E-03 0.11143E-16 0 0163 -0.67798E-17 -0.77002E-17 -0.67798E-17 -0.77002E-17 0 0164 0.67869E-03 -0.23204E-16 0.67869E-03 -0.23204E-16 0 0165 0.69768E-17 -0.77166E-17 0.69768E-17 -0.77166E-17 0 0166 0.36309E-03 -0.38090E-17 0.36309E-03 -0.38090E-17 0 0167 0.38210E-17 -0.70481E-17 0.38210E-17 -0.70481E-17 0 0168 0.18049E-03 -0.14890E-16 0.18049E-03 -0.14890E-16 0 0169 -0.38602E-17 -0.88595E-17 -0.38602E-17 -0.88595E-17 0 0170 -0.39857E-03 -0.10381E-16 -0.39857E-03 -0.10381E-16 0 0171 0.62995E-18 -0.40368E-17 0.62995E-18 -0.40368E-17 0 0172 -0.63498E-03 -0.58753E-17 -0.63498E-03 -0.58753E-17 0 0173 -0.17669E-16 -0.17635E-17 -0.17669E-16 -0.17635E-17 0 0174 0.74193E-03 0.17090E-16 0.74193E-03 0.17090E-16 0 0175 0.25720E-16 0.19587E-17 0.25720E-16 0.19587E-17 0 0176 0.11024E-02 0.10460E-16 0.11024E-02 0.10460E-16 0 0177 -0.10749E-17 -0.82693E-17 -0.10749E-17 -0.82693E-17 0 0178 0.25575E-02 -0.51930E-17 0.25575E-02 -0.51930E-17 0 0179 -0.82404E-17 0.67457E-17 -0.82404E-17 0.67457E-17 0 0180 0.26966E-02 0.65791E-18 0.26966E-02 0.65791E-18 0 0181 -0.21866E-16 -0.19247E-18 -0.21866E-16 -0.19247E-18 0 0182 0.18677E-02 -0.50481E-17 0.18677E-02 -0.50481E-17 0 0183 -0.10592E-16 -0.20612E-16 -0.10592E-16 -0.20612E-16 0 0184 0.80193E-04 0.73633E-17 0.80193E-04 0.73633E-17 0 0185 0.14869E-16 0.85034E-17 0.14869E-16 0.85034E-17 0 0186 -0.64479E-01 -0.19737E-17 -0.64479E-01 -0.19737E-17 0 0187 -0.67980E-17 0.13819E-16 -0.67980E-17 0.13819E-16 0 0188 0.18281E-01 0.15178E-18 0.18281E-01 0.15178E-18 0 0189 -0.28893E-16 -0.32890E-17 -0.28893E-16 -0.32890E-17 0 0190 -0.32489E-01 0.38186E-17 -0.32489E-01 0.38186E-17 0 0191 0.81340E-17 0.65452E-19 0.81340E-17 0.65452E-19 v-mean, v0,u0 (0.106441228186217,-2.964409423063033E-017) (6.416935885837527E-003,-2.964409423063033E-017) (421.921267831455,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Cu L= 0 : -692.168836 2447.011756 SPHERE CHARGE L= 2 : -0.002977 -0.009594 SPHERE CHARGE L= 4 : 0.000166 -0.000070 SPHERE CHARGE L= 4 : -0.000159 -0.009135 SPHERE CHARGE L= 6 : 0.000040 0.000042 SPHERE CHARGE L= 6 : 0.000123 0.000136 SPHERE CHARGE TOTAL= -692.171642 SPHERE= 2 La L= 0 : -3212.986504 13784.648496 SPHERE CHARGE L= 1 : -0.000009 -0.000028 SPHERE CHARGE L= 2 : -0.000097 -0.000294 SPHERE CHARGE L= 3 : -0.000023 -0.000132 SPHERE CHARGE L= 4 : 0.000005 -0.000040 SPHERE CHARGE L= 4 : -0.000005 -0.000017 SPHERE CHARGE L= 5 : -0.000035 -0.000249 SPHERE CHARGE L= 5 : -0.000025 -0.000117 SPHERE CHARGE L= 6 : 0.000002 -0.000006 SPHERE CHARGE L= 6 : -0.000004 -0.000024 SPHERE CHARGE TOTAL= -3212.986695 SPHERE= 3 La L= 0 : -3212.986504 13784.648496 SPHERE CHARGE L= 1 : -0.000009 -0.000028 SPHERE CHARGE L= 2 : -0.000097 -0.000294 SPHERE CHARGE L= 3 : -0.000023 -0.000132 SPHERE CHARGE L= 4 : 0.000005 -0.000040 SPHERE CHARGE L= 4 : -0.000005 -0.000017 SPHERE CHARGE L= 5 : -0.000035 -0.000249 SPHERE CHARGE L= 5 : -0.000025 -0.000117 SPHERE CHARGE L= 6 : 0.000002 -0.000006 SPHERE CHARGE L= 6 : -0.000004 -0.000024 SPHERE CHARGE TOTAL= -3212.986695 SPHERE= 4 O L= 0 : -36.100776 88.879331 SPHERE CHARGE L= 2 : 0.000223 0.000365 SPHERE CHARGE L= 2 : 0.000410 0.000401 SPHERE CHARGE L= 4 : 0.000007 0.000010 SPHERE CHARGE L= 4 : 0.000158 0.000256 SPHERE CHARGE L= 4 : 0.000164 0.000254 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE TOTAL= -36.099806 SPHERE= 5 O L= 0 : -36.100776 88.879331 SPHERE CHARGE L= 2 : 0.000223 0.000365 SPHERE CHARGE L= 2 : 0.000410 0.000401 SPHERE CHARGE L= 4 : 0.000007 0.000010 SPHERE CHARGE L= 4 : 0.000158 0.000256 SPHERE CHARGE L= 4 : 0.000164 0.000254 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE TOTAL= -36.099806 SPHERE= 6 O L= 0 : -35.814796 88.753405 SPHERE CHARGE L= 1 : 0.000261 0.000361 SPHERE CHARGE L= 2 : 0.000099 -0.000040 SPHERE CHARGE L= 3 : 0.000098 0.000159 SPHERE CHARGE L= 4 : 0.000028 0.000047 SPHERE CHARGE L= 4 : 0.000006 0.000011 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -35.814304 SPHERE= 7 O L= 0 : -35.814796 88.753405 SPHERE CHARGE L= 1 : 0.000261 0.000361 SPHERE CHARGE L= 2 : 0.000099 -0.000040 SPHERE CHARGE L= 3 : 0.000098 0.000159 SPHERE CHARGE L= 4 : 0.000028 0.000047 SPHERE CHARGE L= 4 : 0.000006 0.000011 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -35.814304 PLANE WAVE CONTRIBUTION TOTAL= -1.353721 2. CONSTANT TERMS (H) SPHERE 1 Cu = -18.021663 SPHERE 2 La = -92.959737 SPHERE 3 O = -5.600704 SPHERE 4 O = -6.564912 -------------------------------------------------------------------------------- TOTAL VALUE = -7386.473991 (H) :DEN : DENSITY INTEGRALS = -14772.947981 :DEN : DENSITY INTEGRALS = -14772.947981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49040 -0.49040 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46518 -1.46518 :VZERO:v0,v0c,v0x -1.44387 -0.49040 -0.95347 v5,v5c,v5x -1.44387 -0.49040 -0.95347 :VZERY:v0,v0c,v0x -2.44785 -1.46518 -0.98267 v5,v5c,v5x -2.44785 -1.46518 -0.98267 :VZERX:v0,v0c,v0x -0.81237 0.00000 -0.81237 v5,v5c,v5x -0.81237 0.00000 -0.81237 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.9 100. 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: 0.1 2. PERCENT TIME XCPOT SPHERES : 2.5 50. PERCENT TIME XCPOT INTERST : 1.8 35. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.15 0.00 TIME REANALYSE : 0.2 3. PERCENT