-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 44 NOT EQUIV ATOM Ni1 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 Ni2 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 0.500 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 NOT EQUIV ATOM La1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.750 0.750 0.750 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.250 0.250 0.250 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM O 1 LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.750 0.204 0.296 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.296 0.750 0.204 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 EQUIV ATOM 3 POSITION: 0.204 0.296 0.750 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 EQUIV ATOM 4 POSITION: 0.250 0.796 0.704 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 5 POSITION: 0.704 0.250 0.796 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 EQUIV ATOM 6 POSITION: 0.796 0.704 0.250 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 NON-SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 11 MB allocation of X(nkk) arrays: 0 MB :FFT global FFT-parameters: 96 96 96 Factor: 2.00 :FFT local FFT-parameters: 96 96 96 :FFT allocation of cfft,cfft1,ust,fft: 84 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Ni1 Z=28.00 LM= 10 POSITION= 0.000 0.000 0.000 L= 0 M= 0 SPHERE MM = 0.733026726 0.000000000 L= 2 M= 0 SPHERE MM = -0.001673468 0.000000000 L= 4 M= 0 SPHERE MM = -0.103449467 0.000000000 L= 4 M= 3 SPHERE MM = -0.112103923 0.049894915 L= 6 M= 0 SPHERE MM = -0.039443445 0.000000000 L= 6 M= 3 SPHERE MM = 0.015808767 -0.007698463 L= 6 M= 6 SPHERE MM = -0.015102303 0.019101839 L= 4 M=-3 SPHERE MM = 0.112103923 0.049894915 L= 6 M=-3 SPHERE MM = -0.015808767 -0.007698463 L= 6 M=-6 SPHERE MM = -0.015102303 -0.019101839 ATOM= 2 Ni2 Z=28.00 LM= 10 POSITION= 0.500 0.500 0.500 L= 0 M= 0 SPHERE MM = 0.733190285 0.000000000 L= 2 M= 0 SPHERE MM = -0.001703465 0.000000000 L= 4 M= 0 SPHERE MM = -0.103082387 0.000000000 L= 4 M= 3 SPHERE MM = -0.111357786 -0.049497376 L= 6 M= 0 SPHERE MM = -0.039435496 0.000000000 L= 6 M= 3 SPHERE MM = 0.015812338 0.007698436 L= 6 M= 6 SPHERE MM = -0.015096244 -0.019099331 L= 4 M=-3 SPHERE MM = 0.111357786 -0.049497376 L= 6 M=-3 SPHERE MM = -0.015812338 0.007698436 L= 6 M=-6 SPHERE MM = -0.015096244 0.019099331 ATOM= 3 La1 Z=57.00 LM= 17 POSITION= 0.750 0.750 0.750 L= 0 M= 0 SPHERE MM = 0.913896319 0.000000000 L= 1 M= 0 SPHERE MM = -0.000000675 0.000000000 L= 2 M= 0 SPHERE MM = 0.029011531 0.000000000 L= 3 M= 0 SPHERE MM = -0.000018109 0.000000000 L= 3 M= 3 SPHERE MM = 0.000008614 -0.057562206 L= 4 M= 0 SPHERE MM = -0.163433512 0.000000000 L= 4 M= 3 SPHERE MM = -0.061129379 -0.000009169 L= 5 M= 0 SPHERE MM = -0.000021206 0.000000000 L= 5 M= 3 SPHERE MM = -0.000005011 0.673469304 L= 6 M= 0 SPHERE MM = 1.152249520 0.000000000 L= 6 M= 3 SPHERE MM = -0.589873002 0.000014927 L= 6 M= 6 SPHERE MM = 0.917187260 -0.000048259 L= 3 M=-3 SPHERE MM = -0.000008614 -0.057562206 L= 4 M=-3 SPHERE MM = 0.061129379 -0.000009169 L= 5 M=-3 SPHERE MM = 0.000005011 0.673469304 L= 6 M=-3 SPHERE MM = 0.589873002 0.000014927 L= 6 M=-6 SPHERE MM = 0.917187260 0.000048259 ATOM= 4 O 1 Z= 8.00 LM= 49 POSITION= 0.250 0.250 0.250 L= 0 M= 0 SPHERE MM = 0.068009125 0.000000000 L= 1 M= 0 SPHERE MM = 0.000000316 0.000000000 L= 1 M= 1 SPHERE MM = -0.005492248 0.003172550 L= 2 M= 0 SPHERE MM = 0.004728736 0.000000000 L= 2 M= 1 SPHERE MM = -0.007741845 -0.013405655 L= 2 M= 2 SPHERE MM = 0.003590922 -0.006228737 L= 3 M= 0 SPHERE MM = 0.000011539 0.000000000 L= 3 M= 1 SPHERE MM = 0.011481447 -0.006632111 L= 3 M= 2 SPHERE MM = 0.019723553 0.011373045 L= 3 M= 3 SPHERE MM = 0.000006602 0.031404673 L= 4 M= 0 SPHERE MM = 0.033035399 0.000000000 L= 4 M= 1 SPHERE MM = 0.012206616 0.021142786 L= 4 M= 2 SPHERE MM = 0.022021807 -0.038140873 L= 4 M= 3 SPHERE MM = 0.037838072 0.000003644 L= 4 M= 4 SPHERE MM = 0.014243387 0.024676707 L= 5 M= 0 SPHERE MM = 0.000001884 0.000000000 L= 5 M= 1 SPHERE MM = -0.005778656 0.003349059 L= 5 M= 2 SPHERE MM = -0.001702150 -0.000981350 L= 5 M= 3 SPHERE MM = 0.000011059 0.010737048 L= 5 M= 4 SPHERE MM = -0.013865679 0.008018719 L= 5 M= 5 SPHERE MM = -0.004751421 -0.002737372 L= 6 M= 0 SPHERE MM = -0.007708760 0.000000000 L= 6 M= 1 SPHERE MM = 0.006660564 0.011538867 L= 6 M= 2 SPHERE MM = -0.008943122 0.015482674 L= 6 M= 3 SPHERE MM = 0.002358118 0.000000937 L= 6 M= 4 SPHERE MM = 0.008778776 0.015224460 L= 6 M= 5 SPHERE MM = -0.006988690 0.012082131 L= 6 M= 6 SPHERE MM = -0.000175016 -0.000005523 L= 1 M=-1 SPHERE MM = 0.005492248 0.003172550 L= 2 M=-1 SPHERE MM = 0.007741845 -0.013405655 L= 2 M=-2 SPHERE MM = 0.003590922 0.006228737 L= 3 M=-1 SPHERE MM = -0.011481447 -0.006632111 L= 3 M=-2 SPHERE MM = 0.019723553 -0.011373045 L= 3 M=-3 SPHERE MM = -0.000006602 0.031404673 L= 4 M=-1 SPHERE MM = -0.012206616 0.021142786 L= 4 M=-2 SPHERE MM = 0.022021807 0.038140873 L= 4 M=-3 SPHERE MM = -0.037838072 0.000003644 L= 4 M=-4 SPHERE MM = 0.014243387 -0.024676707 L= 5 M=-1 SPHERE MM = 0.005778656 0.003349059 L= 5 M=-2 SPHERE MM = -0.001702150 0.000981350 L= 5 M=-3 SPHERE MM = -0.000011059 0.010737048 L= 5 M=-4 SPHERE MM = -0.013865679 -0.008018719 L= 5 M=-5 SPHERE MM = 0.004751421 -0.002737372 L= 6 M=-1 SPHERE MM = -0.006660564 0.011538867 L= 6 M=-2 SPHERE MM = -0.008943122 -0.015482674 L= 6 M=-3 SPHERE MM = -0.002358118 0.000000937 L= 6 M=-4 SPHERE MM = 0.008778776 -0.015224460 L= 6 M=-5 SPHERE MM = 0.006988690 0.012082131 L= 6 M=-6 SPHERE MM = -0.000175016 0.000005523 ATOM= 1 Ni1 Z=28.00 LM= 10 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.618314795 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000476995 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.013482139 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.012946018 -0.003683750 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.038013015 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.015288006 0.007436256 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.014603200 -0.018422919 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.012946018 -0.003683750 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.015288006 0.007436256 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.014603200 0.018422919 ATOM= 2 Ni2 Z=28.00 LM= 10 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.618253807 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000484162 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.013256700 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.012528806 0.003459260 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.038006113 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.015291256 -0.007436356 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.014597921 0.018420802 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.012528806 0.003459260 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.015291256 -0.007436356 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.014597921 -0.018420802 ATOM= 3 La1 Z=57.00 LM= 17 POSITION= 0.750 0.750 0.750 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.897629077 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000001191 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.030386820 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000031408 0.000000000 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.000016718 0.053220454 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.164514340 0.000000000 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.067138661 0.000008723 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000020950 0.000000000 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.000003901 -0.652612966 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = -1.130329416 0.000000000 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = 0.571905259 -0.000016512 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = -0.918070914 0.000044064 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.000016718 0.053220454 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.067138661 0.000008723 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.000003901 -0.652612966 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = -0.571905259 -0.000016512 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = -0.918070914 -0.000044064 ATOM= 4 O 1 Z= 8.00 LM= 49 POSITION= 0.750 0.204 0.296 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.976656721 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.000003813 0.000000000 L= 1 M= 1 PLANE WAVE MULTIPOLMOMENT = 0.004221911 -0.002433147 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.005170683 0.000000000 L= 2 M= 1 PLANE WAVE MULTIPOLMOMENT = 0.013583955 0.023524712 L= 2 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.007916811 0.013718970 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.000011179 0.000000000 L= 3 M= 1 PLANE WAVE MULTIPOLMOMENT = -0.010959523 0.006330867 L= 3 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.018179577 -0.010482011 L= 3 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.000006459 -0.029521405 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.031131471 0.000000000 L= 4 M= 1 PLANE WAVE MULTIPOLMOMENT = -0.011599636 -0.020091487 L= 4 M= 2 PLANE WAVE MULTIPOLMOMENT = -0.020966293 0.036312592 L= 4 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.035693795 -0.000003618 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.013597492 -0.023557810 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.000001959 0.000000000 L= 5 M= 1 PLANE WAVE MULTIPOLMOMENT = 0.005612736 -0.003252947 L= 5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.001672400 0.000964265 L= 5 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.000010813 -0.010312244 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.013358312 -0.007725503 L= 5 M= 5 PLANE WAVE MULTIPOLMOMENT = 0.004509113 0.002597613 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.007903097 0.000000000 L= 6 M= 1 PLANE WAVE MULTIPOLMOMENT = -0.006704892 -0.011615626 L= 6 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.008978366 -0.015543961 L= 6 M= 3 PLANE WAVE MULTIPOLMOMENT = -0.002426674 -0.000000910 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.008853217 -0.015352836 L= 6 M= 5 PLANE WAVE MULTIPOLMOMENT = 0.007026642 -0.012148521 L= 6 M= 6 PLANE WAVE MULTIPOLMOMENT = 0.000286907 0.000005336 L= 1 M=-1 PLANE WAVE MULTIPOLMOMENT = -0.004221911 -0.002433147 L= 2 M=-1 PLANE WAVE MULTIPOLMOMENT = -0.013583955 0.023524712 L= 2 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.007916811 -0.013718970 L= 3 M=-1 PLANE WAVE MULTIPOLMOMENT = 0.010959523 0.006330867 L= 3 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.018179577 0.010482011 L= 3 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.000006459 -0.029521405 L= 4 M=-1 PLANE WAVE MULTIPOLMOMENT = 0.011599636 -0.020091487 L= 4 M=-2 PLANE WAVE MULTIPOLMOMENT = -0.020966293 -0.036312592 L= 4 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.035693795 -0.000003618 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.013597492 0.023557810 L= 5 M=-1 PLANE WAVE MULTIPOLMOMENT = -0.005612736 -0.003252947 L= 5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.001672400 -0.000964265 L= 5 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.000010813 -0.010312244 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.013358312 0.007725503 L= 5 M=-5 PLANE WAVE MULTIPOLMOMENT = -0.004509113 0.002597613 L= 6 M=-1 PLANE WAVE MULTIPOLMOMENT = 0.006704892 -0.011615626 L= 6 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.008978366 0.015543961 L= 6 M=-3 PLANE WAVE MULTIPOLMOMENT = 0.002426674 -0.000000910 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.008853217 0.015352836 L= 6 M=-5 PLANE WAVE MULTIPOLMOMENT = -0.007026642 -0.012148521 L= 6 M=-6 PLANE WAVE MULTIPOLMOMENT = 0.000286907 -0.000005336 ATOM= 1 Ni1 Z=28.00 LM= 10 POSITION= 0.000 0.000 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.351341521 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.001196473 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.089967328 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = -0.099157905 0.046211165 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001430430 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000520761 -0.000262207 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000499103 0.000678920 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = 0.099157905 0.046211165 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000520761 -0.000262207 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000499103 -0.000678920 ATOM= 2 Ni2 Z=28.00 LM= 10 POSITION= 0.500 0.500 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.351444091 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.001219303 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.089825687 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = -0.098828980 -0.046038116 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.001429383 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = 0.000521081 0.000262080 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000498323 -0.000678528 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = 0.098828980 -0.046038116 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = -0.000521081 0.000262080 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000498323 0.000678528 ATOM= 3 La1 Z=57.00 LM= 17 POSITION= 0.750 0.750 0.750 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.811525396 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.000000516 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.001375289 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000013299 0.000000000 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = -0.000008104 -0.004341751 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001080828 0.000000000 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.006009282 -0.000000446 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000000256 0.000000000 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = -0.000001110 0.020856338 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.021920103 0.000000000 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = -0.017967743 -0.000001584 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = -0.000883654 -0.000004195 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = 0.000008104 -0.004341751 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.006009282 -0.000000446 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = 0.000001110 0.020856338 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = 0.017967743 -0.000001584 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = -0.000883654 0.000004195 ATOM= 4 O 1 Z= 8.00 LM= 49 POSITION= 0.750 0.204 0.296 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.044665846 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.000004129 0.000000000 L= 1 M= 1 PSEUDO MULTIPOLMOMENT = -0.001270337 0.000739403 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.000441947 0.000000000 L= 2 M= 1 PSEUDO MULTIPOLMOMENT = 0.005842110 0.010119057 L= 2 M= 2 PSEUDO MULTIPOLMOMENT = -0.004325889 0.007490234 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.000000360 0.000000000 L= 3 M= 1 PSEUDO MULTIPOLMOMENT = 0.000521924 -0.000301244 L= 3 M= 2 PSEUDO MULTIPOLMOMENT = 0.001543977 0.000891034 L= 3 M= 3 PSEUDO MULTIPOLMOMENT = 0.000000143 0.001883268 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.001903927 0.000000000 L= 4 M= 1 PSEUDO MULTIPOLMOMENT = 0.000606980 0.001051299 L= 4 M= 2 PSEUDO MULTIPOLMOMENT = 0.001055514 -0.001828282 L= 4 M= 3 PSEUDO MULTIPOLMOMENT = 0.002144277 0.000000026 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.000645895 0.001118897 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000000075 0.000000000 L= 5 M= 1 PSEUDO MULTIPOLMOMENT = -0.000165919 0.000096112 L= 5 M= 2 PSEUDO MULTIPOLMOMENT = -0.000029750 -0.000017085 L= 5 M= 3 PSEUDO MULTIPOLMOMENT = 0.000000246 0.000424804 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = -0.000507367 0.000293216 L= 5 M= 5 PSEUDO MULTIPOLMOMENT = -0.000242307 -0.000139759 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = 0.000194337 0.000000000 L= 6 M= 1 PSEUDO MULTIPOLMOMENT = -0.000044328 -0.000076759 L= 6 M= 2 PSEUDO MULTIPOLMOMENT = 0.000035244 -0.000061287 L= 6 M= 3 PSEUDO MULTIPOLMOMENT = -0.000068556 0.000000027 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000074442 -0.000128376 L= 6 M= 5 PSEUDO MULTIPOLMOMENT = 0.000037952 -0.000066391 L= 6 M= 6 PSEUDO MULTIPOLMOMENT = 0.000111891 -0.000000188 L= 1 M=-1 PSEUDO MULTIPOLMOMENT = 0.001270337 0.000739403 L= 2 M=-1 PSEUDO MULTIPOLMOMENT = -0.005842110 0.010119057 L= 2 M=-2 PSEUDO MULTIPOLMOMENT = -0.004325889 -0.007490234 L= 3 M=-1 PSEUDO MULTIPOLMOMENT = -0.000521924 -0.000301244 L= 3 M=-2 PSEUDO MULTIPOLMOMENT = 0.001543977 -0.000891034 L= 3 M=-3 PSEUDO MULTIPOLMOMENT = -0.000000143 0.001883268 L= 4 M=-1 PSEUDO MULTIPOLMOMENT = -0.000606980 0.001051299 L= 4 M=-2 PSEUDO MULTIPOLMOMENT = 0.001055514 0.001828282 L= 4 M=-3 PSEUDO MULTIPOLMOMENT = -0.002144277 0.000000026 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.000645895 -0.001118897 L= 5 M=-1 PSEUDO MULTIPOLMOMENT = 0.000165919 0.000096112 L= 5 M=-2 PSEUDO MULTIPOLMOMENT = -0.000029750 0.000017085 L= 5 M=-3 PSEUDO MULTIPOLMOMENT = -0.000000246 0.000424804 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = -0.000507367 -0.000293216 L= 5 M=-5 PSEUDO MULTIPOLMOMENT = 0.000242307 -0.000139759 L= 6 M=-1 PSEUDO MULTIPOLMOMENT = 0.000044328 -0.000076759 L= 6 M=-2 PSEUDO MULTIPOLMOMENT = 0.000035244 0.000061287 L= 6 M=-3 PSEUDO MULTIPOLMOMENT = 0.000068556 0.000000027 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000074442 0.000128376 L= 6 M=-5 PSEUDO MULTIPOLMOMENT = -0.000037952 -0.000066391 L= 6 M=-6 PSEUDO MULTIPOLMOMENT = 0.000111891 0.000000188 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 =34.57826 amass, r0: 58.7000007629395 8.813159614954700E-005 nuc: 44 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99475E-01 :EFG001: EFG = -0.10611 *10**21 V / m**2 V20 TOT/SRF= -0.09189 0.00317 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 0.05305 0.00000 0.00000 0.05305 0.00000 0.00000 0.00000 0.05305 0.00000 0.00000 0.05305 0.00000 0.00000 0.00000 -0.10611 0.00000 0.00000 -0.10611 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: 58.7000007629395 8.813159614954700E-005 nuc: 44 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.99133E-01 :EFG002: EFG = -0.11407 *10**21 V / m**2 V20 TOT/SRF= -0.09879 0.00310 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 0.05704 0.00000 0.00000 0.05704 0.00000 0.00000 0.00000 0.05704 0.00000 0.00000 0.05704 0.00000 0.00000 0.00000 -0.11407 0.00000 0.00000 -0.11407 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: 138.899993896484 1.174409824348975E-004 nuc: 156 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32775E+00 :EFG003: EFG = 4.21532 *10**21 V / m**2 V20 TOT/SRF= 3.65057 0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10766 0.00000 0.00000 -2.10766 0.00000 0.00000 0.00000 -2.10766 0.00000 0.00000 -2.10766 0.00000 0.00000 0.00000 4.21532 0.00000 0.00000 4.21532 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: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74612E+00 :EFG004: EFG = 10.83881 *10**21 V / m**2 V20 TOT/SRF= -0.13215 -0.04719 V22 TOT/SRF= -2.85486 -0.17979 V22M TOT/SRF= -4.94197 -0.31134 V21 TOT/SRF= -3.72656 -0.28017 V21M TOT/SRF= 6.45574 0.48531 -2.77856 -4.94197 -3.72656 10.83881 0.00000 0.00000 -4.94197 2.93116 6.45574 0.00000 -5.63100 0.00000 -3.72656 6.45574 -0.15260 0.00000 0.00000 -5.20780 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5878 0.7830 0.0007 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03904 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.88416 -0.87614 -0.00802 4 -0.88354 -0.87734 -0.00620 6 -0.88232 -0.87958 -0.00273 8 -0.88166 -0.88073 -0.00092 10 -0.88231 -0.87969 -0.00262 12 -0.88354 -0.87746 -0.00608 14 -0.88416 -0.87615 -0.00800 16 -0.88371 -0.87701 -0.00669 18 -0.88252 -0.87923 -0.00329 20 -0.88168 -0.88069 -0.00099 22 -0.88213 -0.88000 -0.00212 24 -0.88335 -0.87782 -0.00553 26 -0.88412 -0.87623 -0.00790 28 -0.88385 -0.87673 -0.00712 30 -0.88273 -0.87885 -0.00388 32 -0.88174 -0.88058 -0.00116 34 -0.88196 -0.88026 -0.00170 36 -0.88315 -0.87820 -0.00495 38 -0.86448 -0.84192 -0.02256 40 -0.86351 -0.84292 -0.02059 42 -0.85203 -0.85894 0.00691 44 -0.84613 -0.87536 0.02923 46 -0.84632 -0.87592 0.02960 48 -0.85201 -0.86004 0.00803 50 -0.86348 -0.84351 -0.01997 52 -0.86449 -0.84149 -0.02300 54 -0.85416 -0.85573 0.00157 56 -0.84627 -0.87341 0.02714 58 -0.84629 -0.87722 0.03092 60 -0.85017 -0.86325 0.01309 62 -0.86212 -0.84554 -0.01658 64 -0.86513 -0.84054 -0.02458 66 -0.85638 -0.85263 -0.00375 68 -0.84667 -0.87103 0.02436 70 -0.84630 -0.87797 0.03167 72 -0.84867 -0.86636 0.01769 74 -0.86043 -0.84795 -0.01247 76 -0.86487 -0.84031 -0.02456 78 -0.84722 -0.85505 0.00783 80 -0.87842 -0.88958 0.01116 82 -0.93356 -0.91075 -0.02281 84 -0.88199 -0.89161 0.00962 86 -0.84731 -0.85679 0.00948 88 -0.86484 -0.84045 -0.02439 90 -0.85124 -0.85078 -0.00046 92 -0.86549 -0.88355 0.01805 94 -0.93139 -0.90989 -0.02150 96 -0.89570 -0.89707 0.00137 98 -0.84519 -0.86188 0.01669 100 -0.86390 -0.84134 -0.02256 102 -0.85552 -0.84720 -0.00831 104 -0.85493 -0.87737 0.02244 106 -0.92579 -0.90779 -0.01799 108 -0.90855 -0.90187 -0.00669 110 -0.84579 -0.86747 0.02168 112 -0.87788 -0.87367 -0.00421 114 -0.87419 -0.87308 -0.00111 116 -0.85042 -0.88304 0.03262 118 -0.95463 -0.91888 -0.03575 120 -0.95792 -0.92051 -0.03742 122 -0.85326 -0.88497 0.03171 124 -0.87334 -0.87334 0.00000 126 -0.87843 -0.87354 -0.00490 128 -0.84661 -0.87896 0.03235 130 -0.93854 -0.91336 -0.02518 132 -0.96851 -0.92440 -0.04411 134 -0.86510 -0.89032 0.02522 136 -0.86726 -0.87329 0.00603 138 -0.88110 -0.87398 -0.00712 140 -0.84850 -0.87597 0.02748 142 -0.91892 -0.90709 -0.01183 144 -0.97456 -0.92674 -0.04782 146 -0.88248 -0.89639 0.01391 148 -0.86019 -0.87378 0.01359 150 -0.88809 -0.88398 -0.00412 152 -0.86757 -0.85913 -0.00845 154 -0.84702 -0.86736 0.02034 156 -0.88344 -0.89853 0.01509 158 -0.84880 -0.86955 0.02075 160 -0.86633 -0.85841 -0.00792 162 -0.88797 -0.88375 -0.00423 164 -0.87324 -0.86380 -0.00944 166 -0.84466 -0.86142 0.01675 168 -0.88130 -0.89702 0.01573 170 -0.85480 -0.87652 0.02172 172 -0.86015 -0.85549 -0.00466 174 -0.88678 -0.88167 -0.00510 176 -0.87812 -0.86912 -0.00900 178 -0.84566 -0.85699 0.01133 180 -0.87606 -0.89337 0.01730 182 -0.86262 -0.88351 0.02089 184 -0.85409 -0.85440 0.00032 186 -0.86014 -0.86758 0.00744 188 -0.86072 -0.86277 0.00205 190 -0.85928 -0.83013 -0.02915 192 -0.86018 -0.86433 0.00415 194 -0.86065 -0.86618 0.00553 196 -0.85933 -0.83031 -0.02902 198 -0.86020 -0.86076 0.00055 200 -0.86055 -0.86921 0.00866 202 -0.85945 -0.83116 -0.02829 204 -0.86021 -0.85697 -0.00324 206 -0.86044 -0.87178 0.01134 208 -0.85961 -0.83263 -0.02698 210 -0.86018 -0.85307 -0.00711 212 -0.86033 -0.87382 0.01349 214 -0.85981 -0.83470 -0.02511 216 -0.86012 -0.84917 -0.01094 218 -0.86023 -0.87526 0.01503 220 -0.86002 -0.83730 -0.02272 222 -0.86002 -0.84539 -0.01463 224 -0.88322 -0.89842 0.01519 226 -0.84685 -0.86630 0.01945 228 -0.86929 -0.86044 -0.00885 230 -0.88817 -0.88410 -0.00407 232 -0.87049 -0.86134 -0.00916 234 -0.84542 -0.86423 0.01882 236 -0.88279 -0.89806 0.01527 238 -0.85149 -0.87298 0.02149 240 -0.86327 -0.85674 -0.00653 242 -0.88751 -0.88293 -0.00458 244 -0.87579 -0.86642 -0.00937 246 -0.84476 -0.85899 0.01422 248 -0.87903 -0.89545 0.01642 250 -0.85857 -0.88006 0.02148 252 -0.85706 -0.85469 -0.00236 254 -0.88578 -0.88002 -0.00577 256 -0.88022 -0.87181 -0.00842 258 -0.84727 -0.85549 0.00821 260 -0.96105 -0.92123 -0.03982 262 -0.95093 -0.91807 -0.03287 264 -0.84979 -0.88265 0.03286 266 -0.87582 -0.87348 -0.00233 268 -0.87652 -0.87330 -0.00322 270 -0.84771 -0.88086 0.03315 272 -0.94710 -0.91624 -0.03086 274 -0.96379 -0.92263 -0.04116 276 -0.85839 -0.88754 0.02915 278 -0.87047 -0.87326 0.00279 280 -0.87996 -0.87377 -0.00618 282 -0.84695 -0.87732 0.03038 284 -0.92908 -0.91029 -0.01879 286 -0.97209 -0.92578 -0.04632 288 -0.87322 -0.89328 0.02006 290 -0.86379 -0.87345 0.00966 292 -0.88189 -0.87415 -0.00774 294 -0.85098 -0.87489 0.02391 296 -0.90833 -0.90382 -0.00451 298 -0.93333 -0.91070 -0.02263 300 -0.87526 -0.88869 0.01343 302 -0.84904 -0.85446 0.00542 304 -0.86497 -0.84028 -0.02468 306 -0.84913 -0.85283 0.00370 308 -0.87175 -0.88659 0.01485 310 -0.93291 -0.91048 -0.02243 312 -0.88887 -0.89441 0.00554 314 -0.84597 -0.85927 0.01329 316 -0.86449 -0.84080 -0.02369 318 -0.85340 -0.84890 -0.00450 320 -0.85983 -0.88046 0.02063 322 -0.92901 -0.90899 -0.02001 324 -0.90231 -0.89957 -0.00275 326 -0.84509 -0.86462 0.01953 328 -0.86306 -0.84207 -0.02099 330 -0.85750 -0.84569 -0.01181 332 -0.85088 -0.87429 0.02340 334 -0.84613 -0.87616 0.03003 336 -0.84637 -0.87508 0.02871 338 -0.85303 -0.85842 0.00539 340 -0.86403 -0.84266 -0.02136 342 -0.86404 -0.84214 -0.02190 344 -0.85308 -0.85733 0.00425 346 -0.84618 -0.87444 0.02827 348 -0.84630 -0.87663 0.03034 350 -0.85105 -0.86165 0.01060 352 -0.86285 -0.84448 -0.01837 354 -0.86485 -0.84095 -0.02390 356 -0.85527 -0.85416 -0.00111 358 -0.84643 -0.87227 0.02584 360 -0.84630 -0.87766 0.03137 362 -0.84937 -0.86482 0.01545 364 -0.86131 -0.84670 -0.01461 366 -0.86532 -0.84026 -0.02506 368 -0.85747 -0.85114 -0.00633 370 -0.84700 -0.86971 0.02271 372 -0.88166 -0.88073 -0.00093 374 -0.88241 -0.87953 -0.00288 376 -0.88363 -0.87728 -0.00634 378 -0.88416 -0.87614 -0.00802 380 -0.88363 -0.87717 -0.00646 382 -0.88242 -0.87941 -0.00301 384 -0.88166 -0.88072 -0.00094 386 -0.88222 -0.87985 -0.00236 388 -0.88345 -0.87764 -0.00581 390 -0.88414 -0.87618 -0.00796 392 -0.88378 -0.87687 -0.00692 394 -0.88262 -0.87904 -0.00358 396 -0.88170 -0.88064 -0.00106 398 -0.88204 -0.88014 -0.00190 400 -0.88325 -0.87801 -0.00524 402 -0.88410 -0.87629 -0.00781 404 -0.88392 -0.87661 -0.00731 406 -0.88284 -0.87866 -0.00418 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.18763E-01 ATOM 1 LARGEST SIGMA AT R(781)= 1.730 and MAX DIFF: 0.18763E-01 0.53336E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.88354 -0.87695 -0.00659 4 -0.88235 -0.87919 -0.00316 6 -0.88152 -0.88056 -0.00096 8 -0.88197 -0.87975 -0.00223 10 -0.88319 -0.87753 -0.00565 12 -0.88395 -0.87603 -0.00793 14 -0.88369 -0.87665 -0.00703 16 -0.88256 -0.87882 -0.00374 18 -0.88158 -0.88047 -0.00111 20 -0.88181 -0.88002 -0.00179 22 -0.88299 -0.87791 -0.00507 24 -0.88389 -0.87615 -0.00775 26 -0.88380 -0.87640 -0.00740 28 -0.88277 -0.87843 -0.00434 30 -0.88167 -0.88032 -0.00136 32 -0.88168 -0.88025 -0.00143 34 -0.88278 -0.87830 -0.00448 36 -0.88380 -0.87633 -0.00748 38 -0.86434 -0.84181 -0.02252 40 -0.85402 -0.85675 0.00272 42 -0.84649 -0.87410 0.02761 44 -0.84619 -0.87683 0.03064 46 -0.85008 -0.86212 0.01203 48 -0.86203 -0.84470 -0.01734 50 -0.86498 -0.84069 -0.02428 52 -0.85620 -0.85359 -0.00261 54 -0.84687 -0.87186 0.02499 56 -0.84627 -0.87778 0.03151 58 -0.84854 -0.86528 0.01674 60 -0.86037 -0.84699 -0.01338 62 -0.86529 -0.84008 -0.02521 64 -0.85834 -0.85060 -0.00774 66 -0.84757 -0.86923 0.02167 68 -0.84633 -0.87816 0.03183 70 -0.84741 -0.86827 0.02087 72 -0.85842 -0.84963 -0.00879 74 -0.86529 -0.83999 -0.02530 76 -0.85093 -0.85220 0.00128 78 -0.86901 -0.88576 0.01675 80 -0.93234 -0.91049 -0.02185 82 -0.89239 -0.89534 0.00294 84 -0.84452 -0.85989 0.01537 86 -0.86378 -0.84074 -0.02304 88 -0.85508 -0.84836 -0.00672 90 -0.85792 -0.87960 0.02168 92 -0.92755 -0.90880 -0.01875 94 -0.90566 -0.90042 -0.00525 96 -0.84445 -0.86536 0.02091 98 -0.86194 -0.84210 -0.01985 100 -0.85886 -0.84522 -0.01363 102 -0.85002 -0.87343 0.02341 104 -0.91952 -0.90593 -0.01359 106 -0.91712 -0.90468 -0.01244 108 -0.84784 -0.87124 0.02341 110 -0.85910 -0.84421 -0.01489 112 -0.87763 -0.87342 -0.00420 114 -0.84797 -0.88056 0.03259 116 -0.94298 -0.91553 -0.02745 118 -0.96640 -0.92344 -0.04297 120 -0.86095 -0.88816 0.02721 122 -0.86813 -0.87263 0.00451 124 -0.88054 -0.87378 -0.00676 126 -0.84850 -0.87721 0.02871 128 -0.92418 -0.90948 -0.01470 130 -0.97355 -0.92634 -0.04721 132 -0.87741 -0.89413 0.01672 134 -0.86113 -0.87291 0.01178 136 -0.88197 -0.87400 -0.00797 138 -0.85323 -0.87493 0.02170 140 -0.90323 -0.90298 -0.00024 142 -0.97627 -0.92754 -0.04873 144 -0.89773 -0.90061 0.00288 146 -0.85398 -0.87391 0.01993 148 -0.88206 -0.87398 -0.00808 150 -0.87190 -0.86258 -0.00932 152 -0.84576 -0.86334 0.01757 154 -0.88229 -0.89782 0.01553 156 -0.85263 -0.87427 0.02164 158 -0.86119 -0.85560 -0.00559 160 -0.88687 -0.88205 -0.00482 162 -0.87691 -0.86771 -0.00920 164 -0.84591 -0.85844 0.01253 166 -0.87781 -0.89480 0.01699 168 -0.86034 -0.88140 0.02106 170 -0.85492 -0.85399 -0.00093 172 -0.88486 -0.87873 -0.00613 174 -0.88106 -0.87299 -0.00807 176 -0.84895 -0.85536 0.00640 178 -0.87089 -0.88988 0.01899 180 -0.86872 -0.88802 0.01930 182 -0.84939 -0.85442 0.00504 184 -0.88185 -0.87416 -0.00769 186 -0.86003 -0.86747 0.00744 188 -0.85917 -0.83053 -0.02864 190 -0.86064 -0.85899 -0.00165 192 -0.85999 -0.87030 0.01031 194 -0.85923 -0.83166 -0.02757 196 -0.86063 -0.85514 -0.00549 198 -0.85996 -0.87264 0.01268 200 -0.85934 -0.83340 -0.02594 202 -0.86057 -0.85123 -0.00934 204 -0.85994 -0.87442 0.01447 206 -0.85948 -0.83571 -0.02377 208 -0.86046 -0.84738 -0.01309 210 -0.85995 -0.87558 0.01563 212 -0.85963 -0.83852 -0.02111 214 -0.86030 -0.84368 -0.01662 216 -0.85998 -0.87609 0.01611 218 -0.85977 -0.84175 -0.01802 220 -0.86011 -0.84026 -0.01985 222 -0.86004 -0.87595 0.01590 224 -0.84951 -0.87075 0.02124 226 -0.86433 -0.85709 -0.00725 228 -0.88748 -0.88310 -0.00438 230 -0.87450 -0.86508 -0.00942 232 -0.84543 -0.86069 0.01525 234 -0.88042 -0.89657 0.01616 236 -0.85630 -0.87785 0.02155 238 -0.85802 -0.85455 -0.00347 240 -0.88600 -0.88058 -0.00542 242 -0.87910 -0.87037 -0.00872 244 -0.84712 -0.85665 0.00953 246 -0.87459 -0.89255 0.01796 248 -0.86455 -0.88482 0.02027 250 -0.85200 -0.85394 0.00194 252 -0.88348 -0.87657 -0.00691 254 -0.88280 -0.87548 -0.00731 256 -0.85129 -0.85458 0.00329 258 -0.86688 -0.88686 0.01998 260 -0.96113 -0.92141 -0.03971 262 -0.85489 -0.88547 0.03059 264 -0.87122 -0.87269 0.00148 266 -0.87928 -0.87361 -0.00567 268 -0.84758 -0.87874 0.03116 270 -0.93397 -0.91259 -0.02139 272 -0.97054 -0.92509 -0.04545 274 -0.86854 -0.89106 0.02252 276 -0.86473 -0.87269 0.00796 278 -0.88143 -0.87391 -0.00752 280 -0.85047 -0.87594 0.02547 282 -0.91383 -0.90626 -0.00757 284 -0.97546 -0.92716 -0.04830 286 -0.88726 -0.89733 0.01007 288 -0.85748 -0.87330 0.01582 290 -0.88218 -0.87402 -0.00816 292 -0.85650 -0.87417 0.01766 294 -0.89270 -0.89971 0.00700 296 -0.97600 -0.92747 -0.04853 298 -0.88546 -0.89256 0.00710 300 -0.84558 -0.85735 0.01177 302 -0.86434 -0.84034 -0.02399 304 -0.85300 -0.85019 -0.00281 306 -0.86313 -0.88270 0.01957 308 -0.93037 -0.90980 -0.02057 310 -0.89919 -0.89797 -0.00122 312 -0.84410 -0.86256 0.01846 314 -0.86299 -0.84132 -0.02166 316 -0.85705 -0.84670 -0.01035 318 -0.85352 -0.87651 0.02298 320 -0.92392 -0.90751 -0.01641 322 -0.91168 -0.90266 -0.00902 324 -0.84567 -0.86826 0.02259 326 -0.86065 -0.84306 -0.01759 328 -0.86044 -0.84393 -0.01651 330 -0.84746 -0.87041 0.02295 332 -0.91441 -0.90408 -0.01033 334 -0.84616 -0.87615 0.02999 336 -0.85099 -0.86050 0.00952 338 -0.86274 -0.84370 -0.01904 340 -0.86470 -0.84119 -0.02351 342 -0.85511 -0.85515 0.00004 344 -0.84664 -0.87303 0.02639 346 -0.84623 -0.87737 0.03114 348 -0.84927 -0.86372 0.01445 350 -0.86124 -0.84580 -0.01545 352 -0.86517 -0.84032 -0.02485 354 -0.85729 -0.85207 -0.00522 356 -0.84717 -0.87059 0.02341 358 -0.84631 -0.87804 0.03173 360 -0.84792 -0.86680 0.01888 362 -0.85942 -0.84827 -0.01115 364 -0.86533 -0.83997 -0.02536 366 -0.85935 -0.84919 -0.01016 368 -0.84806 -0.86781 0.01975 370 -0.84635 -0.87814 0.03179 372 -0.88206 -0.87959 -0.00247 374 -0.88328 -0.87735 -0.00593 376 -0.88397 -0.87599 -0.00798 378 -0.88362 -0.87680 -0.00682 380 -0.88245 -0.87901 -0.00345 382 -0.88154 -0.88052 -0.00102 384 -0.88189 -0.87989 -0.00200 386 -0.88309 -0.87772 -0.00537 388 -0.88393 -0.87608 -0.00785 390 -0.88375 -0.87652 -0.00723 392 -0.88267 -0.87863 -0.00404 394 -0.88162 -0.88040 -0.00122 396 -0.88174 -0.88015 -0.00160 398 -0.88288 -0.87811 -0.00478 400 -0.88385 -0.87623 -0.00762 402 -0.88385 -0.87629 -0.00756 404 -0.88288 -0.87824 -0.00464 406 -0.88174 -0.88022 -0.00152 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.18725E-01 ATOM 2 LARGEST SIGMA AT R(781)= 1.730 and MAX DIFF: 0.18725E-01 0.53195E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.68608 -0.68343 -0.00265 4 -0.68512 -0.68246 -0.00265 6 -0.68484 -0.68257 -0.00227 8 -0.68553 -0.68365 -0.00188 10 -0.68651 -0.68468 -0.00183 12 -0.68684 -0.68467 -0.00217 14 -0.68624 -0.68364 -0.00260 16 -0.68525 -0.68257 -0.00269 18 -0.68481 -0.68247 -0.00234 20 -0.68537 -0.68344 -0.00193 22 -0.68637 -0.68456 -0.00181 24 -0.68685 -0.68476 -0.00209 26 -0.68639 -0.68385 -0.00254 28 -0.68540 -0.68270 -0.00271 30 -0.68481 -0.68240 -0.00242 32 -0.68522 -0.68323 -0.00198 34 -0.68622 -0.68442 -0.00180 36 -0.68684 -0.68482 -0.00202 38 -0.69249 -0.69601 0.00351 40 -0.68796 -0.68652 -0.00145 42 -0.68583 -0.68286 -0.00296 44 -0.68808 -0.68845 0.00037 46 -0.69239 -0.69869 0.00630 48 -0.69491 -0.70326 0.00834 50 -0.69322 -0.69760 0.00439 52 -0.68861 -0.68788 -0.00073 54 -0.68594 -0.68284 -0.00310 56 -0.68739 -0.68696 -0.00043 58 -0.69176 -0.69710 0.00534 60 -0.69470 -0.70323 0.00853 62 -0.69385 -0.69908 0.00523 64 -0.68932 -0.68938 0.00005 66 -0.68616 -0.68309 -0.00308 68 -0.68680 -0.68566 -0.00114 70 -0.69108 -0.69539 0.00431 72 -0.69438 -0.70289 0.00851 74 -0.69436 -0.70040 0.00604 76 -0.68854 -0.68312 -0.00542 78 -0.68258 -0.67484 -0.00774 80 -0.67825 -0.67510 -0.00315 82 -0.69370 -0.69024 -0.00347 84 -0.69990 -0.70723 0.00733 86 -0.69811 -0.70209 0.00397 88 -0.69007 -0.68536 -0.00471 90 -0.68337 -0.67570 -0.00767 92 -0.67817 -0.67417 -0.00401 94 -0.69049 -0.68681 -0.00368 96 -0.69998 -0.70559 0.00561 98 -0.69873 -0.70446 0.00574 100 -0.69168 -0.68787 -0.00381 102 -0.68414 -0.67674 -0.00740 104 -0.67873 -0.67366 -0.00507 106 -0.68703 -0.68363 -0.00340 108 -0.69986 -0.70329 0.00344 110 -0.69913 -0.70636 0.00723 112 -0.68602 -0.67770 -0.00833 114 -0.68125 -0.68948 0.00823 116 -0.68649 -0.69174 0.00525 118 -0.67990 -0.67967 -0.00024 120 -0.69755 -0.69383 -0.00372 122 -0.69808 -0.69723 -0.00085 124 -0.68799 -0.67873 -0.00927 126 -0.68081 -0.68657 0.00576 128 -0.68616 -0.69361 0.00744 130 -0.68066 -0.68023 -0.00043 132 -0.69448 -0.69048 -0.00400 134 -0.69895 -0.69932 0.00037 136 -0.69008 -0.68079 -0.00929 138 -0.68093 -0.68361 0.00268 140 -0.68544 -0.69465 0.00921 142 -0.68227 -0.68172 -0.00055 144 -0.69054 -0.68710 -0.00344 146 -0.69968 -0.70036 0.00068 148 -0.69216 -0.68370 -0.00846 150 -0.69775 -0.70744 0.00969 152 -0.75408 -0.75484 0.00076 154 -0.71177 -0.72021 0.00844 156 -0.69422 -0.68804 -0.00618 158 -0.69680 -0.69977 0.00297 160 -0.68537 -0.68295 -0.00243 162 -0.69143 -0.69793 0.00649 164 -0.74991 -0.75182 0.00191 166 -0.72101 -0.72977 0.00876 168 -0.69479 -0.68864 -0.00614 170 -0.69718 -0.69884 0.00166 172 -0.68799 -0.68661 -0.00138 174 -0.68756 -0.68999 0.00242 176 -0.74180 -0.74604 0.00424 178 -0.73151 -0.73877 0.00726 180 -0.69604 -0.69124 -0.00480 182 -0.69704 -0.69680 -0.00023 184 -0.69070 -0.69068 -0.00002 186 -0.69554 -0.69847 0.00293 188 -0.78403 -0.77127 -0.01276 190 -0.79232 -0.77661 -0.01571 192 -0.69774 -0.70257 0.00483 194 -0.69329 -0.69420 0.00091 196 -0.69470 -0.69912 0.00441 198 -0.69290 -0.69238 -0.00053 200 -0.76492 -0.75898 -0.00594 202 -0.80530 -0.78507 -0.02023 204 -0.70505 -0.71270 0.00765 206 -0.69215 -0.69104 -0.00111 208 -0.69517 -0.70150 0.00633 210 -0.69161 -0.68910 -0.00251 212 -0.74441 -0.74538 0.00097 214 -0.81276 -0.79002 -0.02274 216 -0.71736 -0.72492 0.00756 218 -0.69136 -0.68888 -0.00248 220 -0.69533 -0.70261 0.00728 222 -0.69123 -0.68841 -0.00282 224 -0.70801 -0.71548 0.00747 226 -0.75454 -0.75524 0.00070 228 -0.70204 -0.71259 0.01055 230 -0.68305 -0.67965 -0.00340 232 -0.69542 -0.69860 0.00318 234 -0.69486 -0.69011 -0.00475 236 -0.70244 -0.70661 0.00417 238 -0.75216 -0.75377 0.00161 240 -0.71260 -0.72312 0.01052 242 -0.68310 -0.67973 -0.00337 244 -0.69395 -0.69614 0.00219 246 -0.69586 -0.69269 -0.00317 248 -0.69902 -0.69907 0.00004 250 -0.74587 -0.74948 0.00361 252 -0.72474 -0.73330 0.00856 254 -0.68425 -0.68207 -0.00218 256 -0.69192 -0.69266 0.00073 258 -0.69675 -0.69550 -0.00125 260 -0.68003 -0.67977 -0.00026 262 -0.68647 -0.69057 0.00410 264 -0.68165 -0.69081 0.00916 266 -0.68511 -0.67760 -0.00751 268 -0.69640 -0.69259 -0.00381 270 -0.69994 -0.69800 -0.00194 272 -0.68150 -0.68077 -0.00072 274 -0.68597 -0.68795 0.00197 276 -0.68269 -0.69300 0.01032 278 -0.68346 -0.67822 -0.00524 280 -0.69493 -0.68898 -0.00595 282 -0.70027 -0.69976 -0.00051 284 -0.68447 -0.68275 -0.00172 286 -0.68484 -0.68522 0.00038 288 -0.68386 -0.69439 0.01053 290 -0.68213 -0.67983 -0.00229 292 -0.69314 -0.68537 -0.00777 294 -0.69996 -0.70045 0.00048 296 -0.68843 -0.68551 -0.00292 298 -0.67860 -0.67574 -0.00285 300 -0.68215 -0.67448 -0.00767 302 -0.68783 -0.68210 -0.00573 304 -0.69672 -0.69793 0.00121 306 -0.69966 -0.70830 0.00864 308 -0.69737 -0.69551 -0.00186 310 -0.67999 -0.67740 -0.00259 312 -0.68121 -0.67392 -0.00729 314 -0.68654 -0.68026 -0.00628 316 -0.69549 -0.69498 -0.00051 318 -0.69949 -0.70806 0.00857 320 -0.69886 -0.69888 0.00002 322 -0.68230 -0.67955 -0.00275 324 -0.68017 -0.67359 -0.00658 326 -0.68546 -0.67868 -0.00677 328 -0.69406 -0.69204 -0.00202 330 -0.69928 -0.70710 0.00782 332 -0.69966 -0.70193 0.00228 334 -0.68846 -0.68926 0.00080 336 -0.68582 -0.68298 -0.00284 338 -0.68767 -0.68590 -0.00177 340 -0.69211 -0.69518 0.00307 342 -0.69499 -0.70271 0.00772 344 -0.69324 -0.70074 0.00750 346 -0.68922 -0.69095 0.00173 348 -0.68591 -0.68342 -0.00249 350 -0.68714 -0.68481 -0.00233 352 -0.69130 -0.69349 0.00219 354 -0.69485 -0.70198 0.00713 356 -0.69374 -0.70181 0.00807 358 -0.68999 -0.69272 0.00273 360 -0.68616 -0.68413 -0.00203 362 -0.68669 -0.68394 -0.00274 364 -0.69049 -0.69181 0.00132 366 -0.69456 -0.70098 0.00642 368 -0.69419 -0.70261 0.00842 370 -0.69073 -0.69451 0.00378 372 -0.68486 -0.68264 -0.00223 374 -0.68506 -0.68243 -0.00263 376 -0.68600 -0.68333 -0.00266 378 -0.68677 -0.68449 -0.00228 380 -0.68668 -0.68480 -0.00188 382 -0.68579 -0.68397 -0.00183 384 -0.68493 -0.68278 -0.00215 386 -0.68496 -0.68238 -0.00258 388 -0.68583 -0.68313 -0.00269 390 -0.68669 -0.68433 -0.00236 392 -0.68677 -0.68484 -0.00193 394 -0.68597 -0.68416 -0.00181 396 -0.68503 -0.68295 -0.00208 398 -0.68488 -0.68236 -0.00252 400 -0.68565 -0.68295 -0.00271 402 -0.68659 -0.68415 -0.00244 404 -0.68682 -0.68484 -0.00199 406 -0.68614 -0.68434 -0.00180 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.58657E-02 ATOM 3 LARGEST SIGMA AT R(781)= 2.470 and MAX DIFF: 0.58657E-02 0.23238E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.85564 -0.85445 -0.00119 4 -0.85578 -0.85526 -0.00052 6 -0.85677 -0.85699 0.00022 8 -0.85819 -0.85900 0.00081 10 -0.85946 -0.86066 0.00120 12 -0.86014 -0.86154 0.00140 14 -0.86000 -0.86150 0.00150 16 -0.85899 -0.86052 0.00152 18 -0.85723 -0.85865 0.00142 20 -0.85492 -0.85593 0.00101 22 -0.85246 -0.85264 0.00018 24 -0.85052 -0.84957 -0.00095 26 -0.84993 -0.84800 -0.00193 28 -0.85112 -0.84877 -0.00235 30 -0.85355 -0.85138 -0.00217 32 -0.85588 -0.85407 -0.00180 34 -0.85694 -0.85533 -0.00161 36 -0.85665 -0.85507 -0.00159 38 -0.85999 -0.85927 -0.00072 40 -0.85356 -0.85233 -0.00123 42 -0.85287 -0.85286 -0.00001 44 -0.85570 -0.85631 0.00061 46 -0.85969 -0.86016 0.00047 48 -0.86294 -0.86310 0.00015 50 -0.86431 -0.86405 -0.00026 52 -0.86373 -0.86305 -0.00068 54 -0.86178 -0.86143 -0.00035 56 -0.85879 -0.85990 0.00111 58 -0.85463 -0.85683 0.00220 60 -0.84923 -0.85012 0.00089 62 -0.84491 -0.84283 -0.00208 64 -0.84753 -0.84474 -0.00279 66 -0.86143 -0.86192 0.00049 68 -0.88196 -0.88456 0.00260 70 -0.89132 -0.89410 0.00279 72 -0.88156 -0.88417 0.00261 74 -0.86584 -0.86639 0.00056 76 -0.85528 -0.85372 -0.00156 78 -0.84784 -0.84750 -0.00034 80 -0.84846 -0.84872 0.00026 82 -0.85360 -0.85304 -0.00056 84 -0.86017 -0.85952 -0.00065 86 -0.86433 -0.86425 -0.00008 88 -0.86458 -0.86407 -0.00051 90 -0.86315 -0.86110 -0.00204 92 -0.86205 -0.86002 -0.00203 94 -0.86195 -0.86214 0.00019 96 -0.85948 -0.86209 0.00261 98 -0.85154 -0.85247 0.00093 100 -0.84507 -0.84218 -0.00289 102 -0.85927 -0.86027 0.00100 104 -0.91127 -0.91379 0.00252 106 -0.96045 -0.95827 -0.00219 108 -0.95176 -0.94956 -0.00219 110 -0.90046 -0.90290 0.00244 112 -0.86214 -0.86135 -0.00079 114 -0.84799 -0.84766 -0.00033 116 -0.84440 -0.84502 0.00061 118 -0.84617 -0.84644 0.00027 120 -0.85298 -0.85311 0.00013 122 -0.86011 -0.86088 0.00077 124 -0.86181 -0.86316 0.00135 126 -0.85907 -0.86074 0.00166 128 -0.85970 -0.86083 0.00113 130 -0.86596 -0.86503 -0.00093 132 -0.87281 -0.87059 -0.00222 134 -0.86954 -0.87159 0.00205 136 -0.85781 -0.85758 -0.00023 138 -0.84912 -0.84655 -0.00257 140 -0.87969 -0.88400 0.00431 142 -0.95762 -0.95681 -0.00081 144 -0.98814 -0.98384 -0.00430 146 -0.93852 -0.93788 -0.00063 148 -0.87711 -0.87902 0.00191 150 -0.85014 -0.84973 -0.00041 152 -0.84614 -0.84631 0.00017 154 -0.84481 -0.84521 0.00040 156 -0.84757 -0.84793 0.00036 158 -0.85490 -0.85409 -0.00081 160 -0.85875 -0.85757 -0.00118 162 -0.85379 -0.85230 -0.00149 164 -0.85027 -0.85062 0.00035 166 -0.86002 -0.86279 0.00277 168 -0.87567 -0.87453 -0.00114 170 -0.88142 -0.87933 -0.00208 172 -0.87571 -0.87812 0.00241 174 -0.86027 -0.85949 -0.00078 176 -0.84964 -0.84703 -0.00261 178 -0.87964 -0.88281 0.00317 180 -0.93023 -0.93066 0.00042 182 -0.92302 -0.92396 0.00094 184 -0.87881 -0.88083 0.00202 186 -0.84887 -0.84860 -0.00027 188 -0.84675 -0.84686 0.00010 190 -0.84670 -0.84681 0.00010 192 -0.84847 -0.84832 -0.00014 194 -0.85769 -0.85611 -0.00158 196 -0.87096 -0.87188 0.00092 198 -0.87130 -0.87254 0.00123 200 -0.85295 -0.85086 -0.00209 202 -0.84766 -0.84577 -0.00190 204 -0.86536 -0.86720 0.00184 206 -0.88014 -0.88095 0.00080 208 -0.88367 -0.88214 -0.00153 210 -0.87537 -0.87752 0.00215 212 -0.85662 -0.85718 0.00056 214 -0.84661 -0.84356 -0.00306 216 -0.86095 -0.86051 -0.00044 218 -0.87416 -0.87576 0.00159 220 -0.86555 -0.86529 -0.00026 222 -0.85283 -0.85153 -0.00129 224 -0.84482 -0.84527 0.00045 226 -0.84595 -0.84612 0.00018 228 -0.84958 -0.84929 -0.00029 230 -0.86277 -0.86197 -0.00079 232 -0.89639 -0.89916 0.00277 234 -0.93468 -0.93454 -0.00014 236 -0.91281 -0.91481 0.00200 238 -0.86122 -0.86218 0.00096 240 -0.85040 -0.84791 -0.00249 242 -0.86815 -0.86926 0.00111 244 -0.87917 -0.88016 0.00099 246 -0.88067 -0.87777 -0.00290 248 -0.86961 -0.87068 0.00107 250 -0.85434 -0.85662 0.00228 252 -0.85044 -0.84961 -0.00084 254 -0.85663 -0.85519 -0.00144 256 -0.85813 -0.85708 -0.00105 258 -0.85170 -0.85130 -0.00040 260 -0.84657 -0.84681 0.00024 262 -0.84436 -0.84497 0.00061 264 -0.84742 -0.84725 -0.00017 266 -0.86036 -0.85930 -0.00106 268 -0.89792 -0.90082 0.00290 270 -0.96667 -0.96315 -0.00352 272 -0.98604 -0.98263 -0.00340 274 -0.92478 -0.92718 0.00240 276 -0.85988 -0.86108 0.00120 278 -0.85008 -0.84770 -0.00239 280 -0.86360 -0.86524 0.00164 282 -0.87222 -0.87253 0.00031 284 -0.87071 -0.86829 -0.00243 286 -0.86278 -0.86296 0.00018 288 -0.85867 -0.86018 0.00150 290 -0.86026 -0.86184 0.00158 292 -0.86193 -0.86308 0.00115 294 -0.85753 -0.85799 0.00046 296 -0.84971 -0.84980 0.00009 298 -0.84876 -0.84897 0.00022 300 -0.84766 -0.84746 -0.00020 302 -0.85426 -0.85264 -0.00161 304 -0.87529 -0.87713 0.00184 306 -0.92333 -0.92397 0.00063 308 -0.96319 -0.96026 -0.00293 310 -0.94543 -0.94482 -0.00061 312 -0.88559 -0.88919 0.00361 314 -0.84954 -0.84770 -0.00185 316 -0.84653 -0.84486 -0.00167 318 -0.85536 -0.85770 0.00234 320 -0.86120 -0.86297 0.00177 322 -0.86192 -0.86105 -0.00087 324 -0.86242 -0.86002 -0.00240 326 -0.86375 -0.86236 -0.00139 328 -0.86487 -0.86473 -0.00014 330 -0.86308 -0.86279 -0.00029 332 -0.85752 -0.85675 -0.00077 334 -0.85602 -0.85664 0.00061 336 -0.85301 -0.85309 0.00008 338 -0.85332 -0.85217 -0.00115 340 -0.85922 -0.85834 -0.00088 342 -0.87208 -0.87374 0.00166 344 -0.88748 -0.89028 0.00280 346 -0.88994 -0.89269 0.00275 348 -0.87367 -0.87578 0.00211 350 -0.85427 -0.85319 -0.00109 352 -0.84523 -0.84219 -0.00304 354 -0.84627 -0.84542 -0.00085 356 -0.85158 -0.85336 0.00178 358 -0.85654 -0.85848 0.00194 360 -0.86017 -0.86058 0.00041 362 -0.86273 -0.86210 -0.00064 364 -0.86418 -0.86364 -0.00054 366 -0.86400 -0.86393 -0.00006 368 -0.86178 -0.86207 0.00029 370 -0.85803 -0.85860 0.00057 372 -0.85690 -0.85717 0.00027 374 -0.85585 -0.85539 -0.00046 376 -0.85563 -0.85449 -0.00114 378 -0.85622 -0.85470 -0.00152 380 -0.85692 -0.85533 -0.00159 382 -0.85672 -0.85506 -0.00166 384 -0.85504 -0.85310 -0.00195 386 -0.85249 -0.85020 -0.00229 388 -0.85044 -0.84819 -0.00225 390 -0.84999 -0.84842 -0.00157 392 -0.85123 -0.85076 -0.00047 394 -0.85348 -0.85405 0.00057 396 -0.85594 -0.85717 0.00123 398 -0.85805 -0.85954 0.00149 400 -0.85952 -0.86104 0.00152 402 -0.86017 -0.86164 0.00147 404 -0.85996 -0.86129 0.00133 406 -0.85899 -0.86005 0.00106 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.16289E-02 ATOM 4 LARGEST SIGMA AT R(781)= 1.810 and MAX DIFF: 0.16289E-02 0.45777E-02 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.84434E+00 0.00000E+00 -0.84434E+00 0.00000E+00 0 0 1 0.14495E-05 0.21158E-16 0.14495E-05 0.21158E-16 0 0 2 0.68172E-01 -0.35053E-16 0.68172E-01 -0.35053E-16 0 0 3 0.93375E-06 0.11725E-16 0.93375E-06 0.11725E-16 0 0 4 0.67512E-02 -0.28233E-16 0.67512E-02 -0.28233E-16 0 0 5 -0.97758E-06 0.11635E-16 -0.97758E-06 0.11635E-16 0 0 6 0.29190E-03 0.20977E-16 0.29190E-03 0.20977E-16 0 0 7 -0.39727E-07 -0.55968E-17 -0.39727E-07 -0.55968E-17 0 0 8 0.27395E-03 0.10821E-16 0.27395E-03 0.10821E-16 0 0 9 -0.18264E-06 -0.14670E-16 -0.18264E-06 -0.14670E-16 0 0 10 -0.10013E-03 0.53455E-17 -0.10013E-03 0.53455E-17 0 0 11 -0.86439E-07 -0.21023E-17 -0.86439E-07 -0.21023E-17 0 0 12 -0.13260E-03 -0.11625E-16 -0.13260E-03 -0.11625E-16 0 0 13 -0.37687E-07 -0.37693E-17 -0.37687E-07 -0.37693E-17 0 0 14 -0.64283E-04 -0.19778E-16 -0.64283E-04 -0.19778E-16 0 0 15 -0.48520E-08 0.19294E-17 -0.48520E-08 0.19294E-17 0 0 16 -0.36158E-04 -0.55470E-16 -0.36158E-04 -0.55470E-16 0 0 17 -0.58104E-08 0.18997E-16 -0.58104E-08 0.18997E-16 0 0 18 -0.28175E-04 -0.20246E-16 -0.28175E-04 -0.20246E-16 0 0 19 -0.96928E-08 -0.47202E-17 -0.96928E-08 -0.47202E-17 0 0 20 -0.10932E-04 -0.23424E-16 -0.10932E-04 -0.23424E-16 0 0 21 -0.91250E-08 -0.50140E-17 -0.91250E-08 -0.50140E-17 0 0 22 0.72811E-05 -0.61310E-17 0.72811E-05 -0.61310E-17 0 0 23 -0.79066E-08 -0.82776E-17 -0.79066E-08 -0.82776E-17 0 0 24 0.12502E-04 0.00000E+00 0.12502E-04 0.00000E+00 0 0 25 -0.32026E-08 -0.34083E-17 -0.32026E-08 -0.34083E-17 0 0 26 0.95829E-05 -0.64618E-17 0.95829E-05 -0.64618E-17 0 0 27 -0.61560E-09 0.15780E-17 -0.61560E-09 0.15780E-17 0 0 28 0.52291E-05 -0.10243E-16 0.52291E-05 -0.10243E-16 0 0 29 0.67409E-09 -0.81883E-17 0.67409E-09 -0.81883E-17 0 0 30 0.26198E-05 -0.11129E-15 0.26198E-05 -0.11129E-15 0 0 31 0.72038E-09 0.14472E-16 0.72038E-09 0.14472E-16 0 0 32 0.12771E-05 -0.11821E-15 0.12771E-05 -0.11821E-15 0 0 33 0.71766E-09 0.58611E-17 0.71766E-09 0.58611E-17 0 0 34 0.55845E-06 0.20166E-17 0.55845E-06 0.20166E-17 0 0 35 0.65457E-09 -0.17320E-16 0.65457E-09 -0.17320E-16 0 0 36 0.20779E-06 -0.11637E-16 0.20779E-06 -0.11637E-16 0 0 37 0.48698E-09 0.89815E-17 0.48698E-09 0.89815E-17 0 0 38 0.13432E-06 -0.16422E-16 0.13432E-06 -0.16422E-16 0 0 39 0.25841E-09 0.39347E-18 0.25841E-09 0.39347E-18 0 0 40 0.20153E-06 0.93483E-17 0.20153E-06 0.93483E-17 0 0 41 0.72991E-10 0.31757E-17 0.72991E-10 0.31757E-17 0 0 42 0.28299E-06 -0.42525E-17 0.28299E-06 -0.42525E-17 0 0 43 -0.20786E-10 0.28126E-17 -0.20786E-10 0.28126E-17 0 0 44 0.32797E-06 -0.35502E-16 0.32797E-06 -0.35502E-16 0 0 45 -0.52414E-10 0.13001E-16 -0.52414E-10 0.13001E-16 0 0 46 0.34152E-06 -0.20350E-15 0.34152E-06 -0.20350E-15 0 0 47 -0.57906E-10 0.35224E-17 -0.57906E-10 0.35224E-17 0 0 48 0.34328E-06 0.00000E+00 0.34328E-06 0.00000E+00 0 0 49 -0.57906E-10 -0.35222E-17 -0.57906E-10 -0.35222E-17 0 0 50 0.34152E-06 0.20819E-15 0.34152E-06 0.20819E-15 0 0 51 -0.52414E-10 -0.13001E-16 -0.52414E-10 -0.13001E-16 0 0 52 0.32797E-06 0.38586E-16 0.32797E-06 0.38586E-16 0 0 53 -0.20786E-10 -0.28125E-17 -0.20786E-10 -0.28125E-17 0 0 54 0.28299E-06 0.42565E-17 0.28299E-06 0.42565E-17 0 0 55 0.72991E-10 -0.31756E-17 0.72991E-10 -0.31756E-17 0 0 56 0.20153E-06 -0.61084E-17 0.20153E-06 -0.61084E-17 0 0 57 0.25841E-09 -0.39345E-18 0.25841E-09 -0.39345E-18 0 0 58 0.13432E-06 0.15890E-16 0.13432E-06 0.15890E-16 0 0 59 0.48698E-09 -0.89815E-17 0.48698E-09 -0.89815E-17 0 0 60 0.20779E-06 0.11625E-16 0.20779E-06 0.11625E-16 0 0 61 0.65457E-09 0.17320E-16 0.65457E-09 0.17320E-16 0 0 62 0.55845E-06 -0.18846E-17 0.55845E-06 -0.18846E-17 0 0 63 0.71766E-09 -0.58610E-17 0.71766E-09 -0.58610E-17 0 0 64 0.12771E-05 0.11826E-15 0.12771E-05 0.11826E-15 0 0 65 0.72038E-09 -0.14471E-16 0.72038E-09 -0.14471E-16 0 0 66 0.26198E-05 0.11130E-15 0.26198E-05 0.11130E-15 0 0 67 0.67409E-09 0.81882E-17 0.67409E-09 0.81882E-17 0 0 68 0.52291E-05 0.14612E-16 0.52291E-05 0.14612E-16 0 0 69 -0.61560E-09 -0.15780E-17 -0.61560E-09 -0.15780E-17 0 0 70 0.95829E-05 0.10317E-16 0.95829E-05 0.10317E-16 0 0 71 -0.32026E-08 0.34083E-17 -0.32026E-08 0.34083E-17 0 0 72 0.12502E-04 0.00000E+00 0.12502E-04 0.00000E+00 0 0 73 -0.79066E-08 0.82775E-17 -0.79066E-08 0.82775E-17 0 0 74 0.72811E-05 0.99859E-17 0.72811E-05 0.99859E-17 0 0 75 -0.91250E-08 0.50140E-17 -0.91250E-08 0.50140E-17 0 0 76 -0.10932E-04 0.24709E-16 -0.10932E-04 0.24709E-16 0 0 77 -0.96928E-08 0.47203E-17 -0.96928E-08 0.47203E-17 0 0 78 -0.28175E-04 0.20263E-16 -0.28175E-04 0.20263E-16 0 0 79 -0.58104E-08 -0.18997E-16 -0.58104E-08 -0.18997E-16 0 0 80 -0.36158E-04 0.56807E-16 -0.36158E-04 0.56807E-16 0 0 81 -0.48520E-08 -0.19294E-17 -0.48520E-08 -0.19294E-17 0 0 82 -0.64283E-04 0.22127E-16 -0.64283E-04 0.22127E-16 0 0 83 -0.37687E-07 0.37692E-17 -0.37687E-07 0.37692E-17 0 0 84 -0.13260E-03 0.11637E-16 -0.13260E-03 0.11637E-16 0 0 85 -0.86439E-07 0.21023E-17 -0.86439E-07 0.21023E-17 0 0 86 -0.10013E-03 -0.52385E-17 -0.10013E-03 -0.52385E-17 0 0 87 -0.18264E-06 0.14670E-16 -0.18264E-06 0.14670E-16 0 0 88 0.27395E-03 -0.10312E-16 0.27395E-03 -0.10312E-16 0 0 89 -0.39727E-07 0.55969E-17 -0.39727E-07 0.55969E-17 0 0 90 0.29190E-03 -0.21013E-16 0.29190E-03 -0.21013E-16 0 0 91 -0.97758E-06 -0.11634E-16 -0.97758E-06 -0.11634E-16 0 0 92 0.67512E-02 0.24635E-16 0.67512E-02 0.24635E-16 0 0 93 0.93375E-06 -0.11725E-16 0.93375E-06 -0.11725E-16 0 0 94 0.68172E-01 0.10317E-16 0.68172E-01 0.10317E-16 0 0 95 0.14495E-05 -0.21159E-16 0.14495E-05 -0.21159E-16 v-mean, v0,u0 (9.603075233917661E-002,-1.844512471753037E-017) (6.423282011150222E-003,-1.844512471753037E-017) (444.066888464792,0.000000000000000E+000) (-8.960747032802639E-002,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Ni1 L= 0 : -624.984908 2249.271637 SPHERE CHARGE L= 2 : -0.000001 -0.000004 SPHERE CHARGE L= 4 : -0.000911 -0.012084 SPHERE CHARGE L= 4 : -0.002209 -0.029280 SPHERE CHARGE L= 4 : -0.000498 -0.006318 SPHERE CHARGE L= 6 : 0.000009 0.000010 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000003 SPHERE CHARGE L= 6 : 0.000004 0.000004 SPHERE CHARGE TOTAL= -624.988507 SPHERE= 2 Ni2 L= 0 : -624.972450 2249.280845 SPHERE CHARGE L= 2 : -0.000001 -0.000004 SPHERE CHARGE L= 4 : -0.000909 -0.012049 SPHERE CHARGE L= 4 : -0.002196 -0.029092 SPHERE CHARGE L= 4 : -0.000494 -0.006272 SPHERE CHARGE L= 6 : 0.000009 0.000010 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000003 SPHERE CHARGE L= 6 : 0.000004 0.000004 SPHERE CHARGE TOTAL= -624.976032 SPHERE= 3 La1 L= 0 : -3217.494332 13784.341917 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 2 : -0.000009 -0.000056 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : -0.000063 -0.000349 SPHERE CHARGE L= 4 : -0.000003 -0.000036 SPHERE CHARGE L= 4 : -0.000013 -0.000028 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : -0.000008 -0.000201 SPHERE CHARGE L= 6 : -0.000007 -0.000060 SPHERE CHARGE L= 6 : -0.000004 -0.000028 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 -0.000068 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -3217.494439 SPHERE= 4 La1 L= 0 : -3217.494332 13784.341917 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 2 : -0.000009 -0.000056 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : -0.000063 -0.000349 SPHERE CHARGE L= 4 : -0.000003 -0.000036 SPHERE CHARGE L= 4 : -0.000013 -0.000028 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : -0.000008 -0.000201 SPHERE CHARGE L= 6 : -0.000007 -0.000060 SPHERE CHARGE L= 6 : -0.000004 -0.000028 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 -0.000068 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -3217.494439 SPHERE= 5 O 1 L= 0 : -36.851630 88.610342 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 1 : 0.000020 0.000013 SPHERE CHARGE L= 1 : 0.000007 0.000004 SPHERE CHARGE L= 2 : 0.000010 0.000017 SPHERE CHARGE L= 2 : 0.000122 -0.000006 SPHERE CHARGE L= 2 : 0.000367 -0.000018 SPHERE CHARGE L= 2 : 0.000028 -0.000086 SPHERE CHARGE L= 2 : 0.000083 -0.000256 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000039 0.000060 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.000073 0.000084 SPHERE CHARGE L= 3 : 0.000024 0.000028 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000242 0.000341 SPHERE CHARGE L= 4 : 0.000059 0.000086 SPHERE CHARGE L= 4 : 0.000018 0.000028 SPHERE CHARGE L= 4 : 0.000055 0.000085 SPHERE CHARGE L= 4 : 0.000059 0.000093 SPHERE CHARGE L= 4 : 0.000178 0.000279 SPHERE CHARGE L= 4 : 0.000153 0.000221 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000024 0.000038 SPHERE CHARGE L= 4 : 0.000072 0.000113 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000006 0.000010 SPHERE CHARGE L= 5 : 0.000008 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000002 0.000003 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000005 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000006 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -36.849943 SPHERE= 6 O 1 L= 0 : -36.851630 88.610342 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 1 : 0.000020 0.000013 SPHERE CHARGE L= 1 : 0.000007 0.000004 SPHERE CHARGE L= 2 : 0.000010 0.000017 SPHERE CHARGE L= 2 : 0.000122 -0.000006 SPHERE CHARGE L= 2 : 0.000367 -0.000018 SPHERE CHARGE L= 2 : 0.000028 -0.000086 SPHERE CHARGE L= 2 : 0.000083 -0.000256 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000039 0.000060 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.000073 0.000084 SPHERE CHARGE L= 3 : 0.000024 0.000028 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000242 0.000341 SPHERE CHARGE L= 4 : 0.000059 0.000086 SPHERE CHARGE L= 4 : 0.000018 0.000028 SPHERE CHARGE L= 4 : 0.000055 0.000085 SPHERE CHARGE L= 4 : 0.000059 0.000093 SPHERE CHARGE L= 4 : 0.000178 0.000279 SPHERE CHARGE L= 4 : 0.000153 0.000221 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000024 0.000038 SPHERE CHARGE L= 4 : 0.000072 0.000113 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000006 0.000010 SPHERE CHARGE L= 5 : 0.000008 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000002 0.000003 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000005 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000006 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -36.849943 SPHERE= 7 O 1 L= 0 : -36.851630 88.610342 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 1 : 0.000020 0.000013 SPHERE CHARGE L= 1 : 0.000007 0.000004 SPHERE CHARGE L= 2 : 0.000010 0.000017 SPHERE CHARGE L= 2 : 0.000122 -0.000006 SPHERE CHARGE L= 2 : 0.000367 -0.000018 SPHERE CHARGE L= 2 : 0.000028 -0.000086 SPHERE CHARGE L= 2 : 0.000083 -0.000256 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000039 0.000060 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.000073 0.000084 SPHERE CHARGE L= 3 : 0.000024 0.000028 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000242 0.000341 SPHERE CHARGE L= 4 : 0.000059 0.000086 SPHERE CHARGE L= 4 : 0.000018 0.000028 SPHERE CHARGE L= 4 : 0.000055 0.000085 SPHERE CHARGE L= 4 : 0.000059 0.000093 SPHERE CHARGE L= 4 : 0.000178 0.000279 SPHERE CHARGE L= 4 : 0.000153 0.000221 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000024 0.000038 SPHERE CHARGE L= 4 : 0.000072 0.000113 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000006 0.000010 SPHERE CHARGE L= 5 : 0.000008 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000002 0.000003 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000005 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000006 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -36.849943 SPHERE= 8 O 1 L= 0 : -36.851630 88.610342 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 1 : 0.000020 0.000013 SPHERE CHARGE L= 1 : 0.000007 0.000004 SPHERE CHARGE L= 2 : 0.000010 0.000017 SPHERE CHARGE L= 2 : 0.000122 -0.000006 SPHERE CHARGE L= 2 : 0.000367 -0.000018 SPHERE CHARGE L= 2 : 0.000028 -0.000086 SPHERE CHARGE L= 2 : 0.000083 -0.000256 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000039 0.000060 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.000073 0.000084 SPHERE CHARGE L= 3 : 0.000024 0.000028 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000242 0.000341 SPHERE CHARGE L= 4 : 0.000059 0.000086 SPHERE CHARGE L= 4 : 0.000018 0.000028 SPHERE CHARGE L= 4 : 0.000055 0.000085 SPHERE CHARGE L= 4 : 0.000059 0.000093 SPHERE CHARGE L= 4 : 0.000178 0.000279 SPHERE CHARGE L= 4 : 0.000153 0.000221 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000024 0.000038 SPHERE CHARGE L= 4 : 0.000072 0.000113 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000006 0.000010 SPHERE CHARGE L= 5 : 0.000008 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000002 0.000003 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000005 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000006 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -36.849943 SPHERE= 9 O 1 L= 0 : -36.851630 88.610342 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 1 : 0.000020 0.000013 SPHERE CHARGE L= 1 : 0.000007 0.000004 SPHERE CHARGE L= 2 : 0.000010 0.000017 SPHERE CHARGE L= 2 : 0.000122 -0.000006 SPHERE CHARGE L= 2 : 0.000367 -0.000018 SPHERE CHARGE L= 2 : 0.000028 -0.000086 SPHERE CHARGE L= 2 : 0.000083 -0.000256 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000039 0.000060 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.000073 0.000084 SPHERE CHARGE L= 3 : 0.000024 0.000028 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000242 0.000341 SPHERE CHARGE L= 4 : 0.000059 0.000086 SPHERE CHARGE L= 4 : 0.000018 0.000028 SPHERE CHARGE L= 4 : 0.000055 0.000085 SPHERE CHARGE L= 4 : 0.000059 0.000093 SPHERE CHARGE L= 4 : 0.000178 0.000279 SPHERE CHARGE L= 4 : 0.000153 0.000221 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000024 0.000038 SPHERE CHARGE L= 4 : 0.000072 0.000113 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000006 0.000010 SPHERE CHARGE L= 5 : 0.000008 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000002 0.000003 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000005 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000006 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -36.849943 SPHERE=10 O 1 L= 0 : -36.851630 88.610342 SPHERE CHARGE L= 1 : 0.000000 0.000000 SPHERE CHARGE L= 1 : 0.000020 0.000013 SPHERE CHARGE L= 1 : 0.000007 0.000004 SPHERE CHARGE L= 2 : 0.000010 0.000017 SPHERE CHARGE L= 2 : 0.000122 -0.000006 SPHERE CHARGE L= 2 : 0.000367 -0.000018 SPHERE CHARGE L= 2 : 0.000028 -0.000086 SPHERE CHARGE L= 2 : 0.000083 -0.000256 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000039 0.000060 SPHERE CHARGE L= 3 : 0.000013 0.000020 SPHERE CHARGE L= 3 : 0.000073 0.000084 SPHERE CHARGE L= 3 : 0.000024 0.000028 SPHERE CHARGE L= 3 : 0.000000 0.000000 SPHERE CHARGE L= 3 : 0.000242 0.000341 SPHERE CHARGE L= 4 : 0.000059 0.000086 SPHERE CHARGE L= 4 : 0.000018 0.000028 SPHERE CHARGE L= 4 : 0.000055 0.000085 SPHERE CHARGE L= 4 : 0.000059 0.000093 SPHERE CHARGE L= 4 : 0.000178 0.000279 SPHERE CHARGE L= 4 : 0.000153 0.000221 SPHERE CHARGE L= 4 : 0.000000 0.000000 SPHERE CHARGE L= 4 : 0.000024 0.000038 SPHERE CHARGE L= 4 : 0.000072 0.000113 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000001 0.000002 SPHERE CHARGE L= 5 : 0.000000 0.000001 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000006 0.000010 SPHERE CHARGE L= 5 : 0.000008 0.000012 SPHERE CHARGE L= 5 : 0.000003 0.000004 SPHERE CHARGE L= 5 : 0.000002 0.000002 SPHERE CHARGE L= 5 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000002 0.000003 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000005 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000001 0.000002 SPHERE CHARGE L= 6 : 0.000004 0.000006 SPHERE CHARGE L= 6 : 0.000001 0.000001 SPHERE CHARGE L= 6 : 0.000003 0.000004 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE L= 6 : 0.000000 0.000000 SPHERE CHARGE TOTAL= -36.849943 PLANE WAVE CONTRIBUTION TOTAL= -1.426183 2. CONSTANT TERMS (H) SPHERE 1 Ni1 = -21.724745 SPHERE 2 Ni2 = -21.727044 SPHERE 3 La1 = -84.102665 SPHERE 4 O 1 = -12.150133 -------------------------------------------------------------------------------- TOTAL VALUE = -8047.183846 (H) :DEN : DENSITY INTEGRALS = -16094.367691 :DEN : DENSITY INTEGRALS = -16094.367691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38420 0.77776 -0.39357 v5,v5c,v5x 0.38383 0.77741 -0.39358 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 10.3 100. PERCENT TIME MULTIPOLMOMENTS: 0.2 2. PERCENT TIME COULOMB POT INT: 0.2 2. PERCENT TIME COULOMB POT RMT: 0.2 2. PERCENT TIME COULOMB POT SPH: 0.2 2. PERCENT TIME XCPOT SPHERES : 4.3 42. PERCENT TIME XCPOT INTERST : 4.1 40. PERCENT TIME TOTAL ENERGY : 0.5 5. PERCENT TIME REAN0, REAN3 : 0.47 0.01 TIME REANALYSE : 0.4 4. PERCENT