WARNING: R0 for atom 1 Z= 93.00 too big Np RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0009/93 AND INCREMENT 0.0159 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.1622500E+03 1S 1.000 -2.1622500E+03 2S 1.000 -5.4056250E+02 2S 1.000 -5.4056250E+02 2P* 1.000 -5.4056250E+02 2P* 1.000 -5.4056250E+02 2P 2.000 -5.4056250E+02 2P 2.000 -5.4056250E+02 3S 1.000 -2.4025000E+02 3S 1.000 -2.4025000E+02 3P* 1.000 -2.4025000E+02 3P* 1.000 -2.4025000E+02 3P 2.000 -2.4025000E+02 3P 2.000 -2.4025000E+02 3D* 2.000 -2.4025000E+02 3D* 2.000 -2.4025000E+02 3D 3.000 -2.4025000E+02 3D 3.000 -2.4025000E+02 4S 1.000 -1.3514062E+02 4S 1.000 -1.3514062E+02 4P* 1.000 -1.3514062E+02 4P* 1.000 -1.3514062E+02 4P 2.000 -1.3514062E+02 4P 2.000 -1.3514062E+02 4D* 2.000 -1.3514062E+02 4D* 2.000 -1.3514062E+02 4D 3.000 -1.3514062E+02 4D 3.000 -1.3514062E+02 5S 1.000 -8.6490000E+01 5S 1.000 -8.6490000E+01 5P* 1.000 -8.6490000E+01 5P* 1.000 -8.6490000E+01 5P 2.000 -8.6490000E+01 5P 2.000 -8.6490000E+01 4F* 3.000 -1.3514062E+02 4F* 3.000 -1.3514062E+02 4F 4.000 -1.3514062E+02 4F 4.000 -1.3514062E+02 5D* 2.000 -8.6490000E+01 5D* 2.000 -8.6490000E+01 5D 3.000 -8.6490000E+01 5D 3.000 -8.6490000E+01 6S 1.000 -6.0062500E+01 6S 1.000 -6.0062500E+01 6P* 1.000 -6.0062500E+01 6P* 1.000 -6.0062500E+01 6P 2.000 -6.0062500E+01 6P 2.000 -6.0062500E+01 5F* 3.000 -8.6490000E+01 N 5F* 0.000 -8.6490000E+01 N 5F 1.000 -8.6490000E+01 N 5F 0.000 -8.6490000E+01 N 6D* 1.000 -6.0062500E+01 N 6D* 0.000 -6.0062500E+01 N 7S 1.000 -4.4127551E+01 N 7S 1.000 -4.4127551E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 19 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 899 RADIAL MESH POINTS REACH UP TO 15.9369500081210 A.U. Np RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 6.93E-01 3.462118E+00 -4.914659E-01 -2.903143E-01 1.03E+00 -1.00E+00 0.000000E+00 1.004451E+00 1S -8783.47275 -8783.47275 2S -1663.43208 -1663.43208 2P* -1611.08623 -1611.08623 2P -1309.58212 -1309.58212 3S -427.01150 -427.01150 3P* -401.92175 -401.92175 3P -331.84999 -331.84999 3D* -290.84857 -290.84857 3D -276.50453 -276.50453 4S -112.84568 -112.84568 4P* -101.21054 -101.21054 4P -82.35658 -82.35658 4D* -63.45509 -63.45509 4D -59.90430 -59.90430 5S -25.80990 -25.80990 5P* -21.10379 -21.10379 5P -16.44465 -16.44465 4F* -34.83352 -34.83352 4F -33.86962 -33.86962 5D* -9.40999 -9.40999 5D -8.69863 -8.69863 6S -4.38571 -4.38571 6P* -2.96809 -2.96809 6P -2.17075 -2.17075 5F* -1.13963 -1.13963 5F -1.04744 -1.04744 6D* -0.59355 -0.59355 7S -0.63285 -0.63285 2 350 2 3.60E-01 3.808757E+00 -3.593517E-01 -2.642474E-01 6.39E-01 1.21E-01 8.112948E-01 6.905270E-01 1S -8765.33680 -8765.33677 2S -1651.96582 -1651.96465 2P* -1597.63289 -1597.63216 2P -1297.66433 -1297.66314 3S -420.40379 -420.39309 3P* -394.81018 -394.80065 3P -325.34938 -325.33786 3D* -283.98945 -283.98079 3D -269.85527 -269.84605 4S -109.04512 -109.03816 4P* -97.29501 -97.28768 4P -78.87083 -78.86456 4D* -59.92886 -59.92149 4D -56.50346 -56.49615 5S -24.30041 -24.26223 5P* -19.63524 -19.59439 5P -15.18988 -15.14070 4F* -31.42939 -31.41859 4F -30.51885 -30.50801 5D* -8.30674 -8.25255 5D -7.64551 -7.58982 6S -3.85554 -3.80323 6P* -2.50155 -2.45400 6P -1.78579 -1.74492 5F* -0.50176 -0.44856 5F -0.43102 -0.37865 6D* -0.36791 -0.34506 7S -0.48069 -0.46725 3 350 3 1.38E-01 3.869815E+00 -2.953920E-01 -2.596781E-01 4.71E-01 3.60E-02 6.024706E-01 5.664252E-01 1S -8745.29119 -8745.29124 2S -1642.49925 -1642.49763 2P* -1585.06632 -1585.06539 2P -1287.44113 -1287.43948 3S -416.53109 -416.51388 3P* -390.30656 -390.29121 3P -321.45553 -321.43692 3D* -280.04591 -280.03199 3D -266.12098 -266.10613 4S -107.15898 -107.14756 4P* -95.26747 -95.25549 4P -77.14720 -77.13712 4D* -58.24148 -58.22963 4D -54.90558 -54.89386 5S -23.79936 -23.73768 5P* -19.13535 -19.06868 5P -14.79867 -14.71712 4F* -29.95124 -29.93378 4F -29.07121 -29.05369 5D* -7.99300 -7.90142 5D -7.35368 -7.25918 6S -3.71209 -3.61548 6P* -2.36745 -2.27766 6P -1.66939 -1.58877 5F* -0.36098 -0.26516 5F -0.29500 -0.20026 6D* -0.27672 -0.22083 7S -0.39340 -0.35113 4 350 4 3.99E-02 2.363611E+00 -8.791493E-01 -8.454146E-01 2.94E-01 -1.70E-02 8.399633E-01 8.569320E-01 1S -8739.29560 -8739.29571 2S -1639.44444 -1639.44256 2P* -1581.07119 -1581.07013 2P -1284.15636 -1284.15444 3S -415.50164 -415.48096 3P* -389.08296 -389.06453 3P -320.42516 -320.40276 3D* -278.96116 -278.94443 3D -265.11197 -265.09412 4S -106.72227 -106.70830 4P* -94.79014 -94.77553 4P -76.76163 -76.74954 4D* -57.86316 -57.84895 4D -54.55622 -54.54223 5S -23.80343 -23.73030 5P* -19.13709 -19.05759 5P -14.82098 -14.72263 4F* -29.66511 -29.64417 4F -28.79395 -28.77295 5D* -8.02378 -7.91197 5D -7.38648 -7.27072 6S -3.71671 -3.58958 6P* -2.36214 -2.24096 6P -1.65415 -1.54148 5F* -0.38256 -0.25735 5F -0.31395 -0.18942 6D* -0.23526 -0.15586 7S -0.34237 -0.28769 5 350 5 1.92E-02 4.123992E+00 -2.415707E-01 -2.463039E-01 1.99E-01 2.71E-02 5.843924E-01 5.573421E-01 1S -8738.78632 -8738.78647 2S -1638.74686 -1638.74475 2P* -1580.32347 -1580.32230 2P -1283.42649 -1283.42434 3S -415.18391 -415.15896 3P* -388.73238 -388.71021 3P -320.11506 -320.08787 3D* -278.57567 -278.55556 3D -264.74512 -264.72362 4S -106.48945 -106.47151 4P* -94.55429 -94.53560 4P -76.54999 -76.53484 4D* -57.64669 -57.62899 4D -54.34836 -54.33107 5S -23.80123 -23.71703 5P* -19.13690 -19.04536 5P -14.82582 -14.71258 4F* -29.48690 -29.46116 4F -28.61867 -28.59290 5D* -8.02727 -7.89862 5D -7.38899 -7.25579 6S -3.69860 -3.54841 6P* -2.34021 -2.19553 6P -1.62819 -1.49312 5F* -0.37467 -0.22864 5F -0.30475 -0.15954 6D* -0.20800 -0.12490 7S -0.32316 -0.27374 6 350 6 1.07E-02 3.931852E+00 -2.533043E-01 -2.560317E-01 6.72E-02 3.85E-03 8.284327E-01 8.245854E-01 1S -8738.90588 -8738.90605 2S -1638.73000 -1638.72788 2P* -1580.33405 -1580.33289 2P -1283.41100 -1283.40883 3S -415.14026 -415.11353 3P* -388.68633 -388.66262 3P -320.07468 -320.04553 3D* -278.51791 -278.49645 3D -264.68805 -264.66508 4S -106.46080 -106.44166 4P* -94.52627 -94.50631 4P -76.52960 -76.51348 4D* -57.62478 -57.60589 4D -54.32843 -54.30997 5S -23.83258 -23.73823 5P* -19.16825 -19.06511 5P -14.85525 -14.72603 4F* -29.46771 -29.44004 4F -28.60046 -28.57275 5D* -8.05188 -7.90361 5D -7.41188 -7.25795 6S -3.69789 -3.52727 6P* -2.33923 -2.17951 6P -1.62832 -1.48513 5F* -0.38307 -0.21800 5F -0.31244 -0.14882 6D* -0.21223 -0.12885 7S -0.32836 -0.27754 7 350 7 3.47E-03 4.123992E+00 -2.455428E-01 -2.463969E-01 3.36E-02 3.06E-03 5.549773E-01 5.519204E-01 1S -8738.99289 -8738.99304 2S -1638.73977 -1638.73771 2P* -1580.36282 -1580.36170 2P -1283.42401 -1283.42188 3S -415.11994 -415.09190 3P* -388.66785 -388.64302 3P -320.05599 -320.02541 3D* -278.49477 -278.47237 3D -264.66433 -264.64034 4S -106.44168 -106.42213 4P* -94.50803 -94.48764 4P -76.51303 -76.49673 4D* -57.60771 -57.58856 4D -54.31168 -54.29304 5S -23.82425 -23.72972 5P* -19.16062 -19.05712 5P -14.84845 -14.71833 4F* -29.45007 -29.42175 4F -28.58304 -28.55471 5D* -8.04619 -7.89627 5D -7.40640 -7.25061 6S -3.69342 -3.52038 6P* -2.33487 -2.17420 6P -1.62438 -1.48222 5F* -0.37922 -0.21271 5F -0.30871 -0.14382 6D* -0.21281 -0.13212 7S -0.33151 -0.28188 8 350 8 1.31E-03 3.689517E+00 -3.129472E-01 -3.125393E-01 3.08E-02 -1.70E-03 5.554132E-01 5.571125E-01 1S -8739.02904 -8739.02918 2S -1638.76049 -1638.75846 2P* -1580.38916 -1580.38805 2P -1283.44623 -1283.44413 3S -415.13193 -415.10393 3P* -388.68059 -388.65580 3P -320.06820 -320.03766 3D* -278.50627 -278.48392 3D -264.67558 -264.65163 4S -106.45189 -106.43241 4P* -94.51839 -94.49807 4P -76.52258 -76.50634 4D* -57.61712 -57.59804 4D -54.32084 -54.30227 5S -23.83032 -23.73573 5P* -19.16667 -19.06307 5P -14.85444 -14.72411 4F* -29.45915 -29.43090 4F -28.59205 -28.56379 5D* -8.05188 -7.90174 5D -7.41202 -7.25602 6S -3.69721 -3.52475 6P* -2.33834 -2.17844 6P -1.62752 -1.48631 5F* -0.38347 -0.21720 5F -0.31288 -0.14824 6D* -0.21517 -0.13476 7S -0.33349 -0.28368 9 350 9 7.19E-04 3.097373E+00 -4.637808E-01 -4.634475E-01 3.49E-03 -2.38E-04 8.394889E-01 8.397271E-01 1S -8739.01913 -8739.01927 2S -1638.76178 -1638.75978 2P* -1580.38749 -1580.38640 2P -1283.44660 -1283.44451 3S -415.13230 -415.10431 3P* -388.68046 -388.65567 3P -320.06849 -320.03796 3D* -278.50727 -278.48492 3D -264.67654 -264.65261 4S -106.45347 -106.43402 4P* -94.51985 -94.49956 4P -76.52388 -76.50767 4D* -57.61865 -57.59960 4D -54.32230 -54.30375 5S -23.83098 -23.73630 5P* -19.16735 -19.06363 5P -14.85531 -14.72478 4F* -29.46051 -29.43229 4F -28.59340 -28.56517 5D* -8.05283 -7.90245 5D -7.41299 -7.25675 6S -3.69773 -3.52505 6P* -2.33868 -2.17855 6P -1.62763 -1.48616 5F* -0.38408 -0.21752 5F -0.31346 -0.14854 6D* -0.21484 -0.13429 7S -0.33307 -0.28328 10 350 10 2.34E-04 4.123992E+00 -2.460769E-01 -2.461346E-01 3.18E-03 2.47E-04 5.759281E-01 5.756815E-01 1S -8739.00833 -8739.00846 2S -1638.76059 -1638.75859 2P* -1580.38376 -1580.38268 2P -1283.44464 -1283.44257 3S -415.13096 -415.10296 3P* -388.67868 -388.65389 3P -320.06706 -320.03654 3D* -278.50641 -278.48406 3D -264.67567 -264.65174 4S -106.45319 -106.43375 4P* -94.51947 -94.49919 4P -76.52346 -76.50727 4D* -57.61840 -57.59937 4D -54.32202 -54.30350 5S -23.83047 -23.73571 5P* -19.16686 -19.06305 5P -14.85499 -14.72432 4F* -29.46015 -29.43195 4F -28.59304 -28.56484 5D* -8.05264 -7.90208 5D -7.41283 -7.25640 6S -3.69758 -3.52475 6P* -2.33848 -2.17819 6P -1.62735 -1.48572 5F* -0.38393 -0.21719 5F -0.31331 -0.14820 6D* -0.21443 -0.13386 7S -0.33271 -0.28297 11 350 11 1.39E-04 1.952959E+00 -1.424773E+00 -1.424971E+00 2.09E-03 1.27E-04 8.323003E-01 8.321732E-01 1S -8739.00899 -8739.00912 2S -1638.76150 -1638.75952 2P* -1580.38477 -1580.38371 2P -1283.44548 -1283.44342 3S -415.12940 -415.10140 3P* -388.67709 -388.65230 3P -320.06560 -320.03508 3D* -278.50501 -278.48266 3D -264.67421 -264.65028 4S -106.45278 -106.43337 4P* -94.51904 -94.49880 4P -76.52288 -76.50672 4D* -57.61788 -57.59889 4D -54.32145 -54.30296 5S -23.82960 -23.73471 5P* -19.16606 -19.06209 5P -14.85445 -14.72353 4F* -29.45943 -29.43125 4F -28.59232 -28.56414 5D* -8.05225 -7.90139 5D -7.41250 -7.25576 6S -3.69746 -3.52450 6P* -2.33837 -2.17800 6P -1.62726 -1.48562 5F* -0.38380 -0.21685 5F -0.31319 -0.14789 6D* -0.21443 -0.13389 7S -0.33276 -0.28301 12 350 12 5.20E-05 1.922145E+00 -1.485776E+00 -1.485853E+00 1.30E-03 4.49E-05 1.427447E-01 1.426998E-01 1S -8739.00947 -8739.00960 2S -1638.76226 -1638.76029 2P* -1580.38550 -1580.38443 2P -1283.44623 -1283.44417 3S -415.13005 -415.10206 3P* -388.67771 -388.65293 3P -320.06623 -320.03571 3D* -278.50563 -278.48330 3D -264.67483 -264.65091 4S -106.45328 -106.43388 4P* -94.51954 -94.49930 4P -76.52340 -76.50723 4D* -57.61839 -57.59939 4D -54.32195 -54.30346 5S -23.83000 -23.73513 5P* -19.16644 -19.06249 5P -14.85479 -14.72389 4F* -29.45993 -29.43175 4F -28.59282 -28.56464 5D* -8.05255 -7.90172 5D -7.41279 -7.25608 6S -3.69761 -3.52466 6P* -2.33849 -2.17815 6P -1.62736 -1.48574 5F* -0.38398 -0.21705 5F -0.31336 -0.14808 6D* -0.21451 -0.13397 7S -0.33283 -0.28308 13 350 13 3.02E-05 2.114597E+00 -1.215660E+00 -1.215623E+00 9.94E-05 -6.14E-06 8.609062E-01 8.609123E-01 1S -8739.00947 -8739.00960 2S -1638.76207 -1638.76010 2P* -1580.38532 -1580.38426 2P -1283.44604 -1283.44399 3S -415.12997 -415.10198 3P* -388.67765 -388.65286 3P -320.06616 -320.03564 3D* -278.50556 -278.48322 3D -264.67477 -264.65084 4S -106.45330 -106.43389 4P* -94.51955 -94.49931 4P -76.52341 -76.50725 4D* -57.61840 -57.59940 4D -54.32197 -54.30347 5S -23.83001 -23.73514 5P* -19.16646 -19.06251 5P -14.85481 -14.72391 4F* -29.45994 -29.43176 4F -28.59283 -28.56465 5D* -8.05257 -7.90173 5D -7.41281 -7.25608 6S -3.69761 -3.52466 6P* -2.33849 -2.17814 6P -1.62735 -1.48573 5F* -0.38398 -0.21705 5F -0.31337 -0.14808 6D* -0.21449 -0.13396 7S -0.33282 -0.28307 14 350 14 1.09E-05 4.123992E+00 -2.461350E-01 -2.461376E-01 1.35E-04 1.01E-05 5.962993E-01 5.962892E-01 1S -8739.00927 -8739.00940 2S -1638.76182 -1638.75985 2P* -1580.38508 -1580.38401 2P -1283.44580 -1283.44375 3S -415.12983 -415.10183 3P* -388.67751 -388.65272 3P -320.06603 -320.03551 3D* -278.50543 -278.48309 3D -264.67464 -264.65071 4S -106.45327 -106.43387 4P* -94.51953 -94.49929 4P -76.52338 -76.50722 4D* -57.61837 -57.59938 4D -54.32194 -54.30345 5S -23.82999 -23.73512 5P* -19.16645 -19.06249 5P -14.85481 -14.72389 4F* -29.45991 -29.43174 4F -28.59280 -28.56463 5D* -8.05257 -7.90171 5D -7.41280 -7.25606 6S -3.69759 -3.52463 6P* -2.33847 -2.17812 6P -1.62733 -1.48572 5F* -0.38397 -0.21703 5F -0.31335 -0.14806 6D* -0.21447 -0.13395 7S -0.33281 -0.28306 15 350 15 3.98E-06 4.123992E+00 -2.461360E-01 -2.461369E-01 3.31E-05 -3.47E-06 5.465063E-01 5.465097E-01 1S -8739.00927 -8739.00940 2S -1638.76186 -1638.75988 2P* -1580.38512 -1580.38405 2P -1283.44584 -1283.44378 3S -415.12985 -415.10185 3P* -388.67753 -388.65274 3P -320.06604 -320.03553 3D* -278.50545 -278.48311 3D -264.67465 -264.65073 4S -106.45328 -106.43388 4P* -94.51954 -94.49930 4P -76.52339 -76.50723 4D* -57.61838 -57.59939 4D -54.32195 -54.30346 5S -23.82999 -23.73512 5P* -19.16645 -19.06249 5P -14.85481 -14.72389 4F* -29.45991 -29.43175 4F -28.59281 -28.56463 5D* -8.05257 -7.90171 5D -7.41281 -7.25606 6S -3.69760 -3.52464 6P* -2.33847 -2.17813 6P -1.62733 -1.48572 5F* -0.38398 -0.21703 5F -0.31336 -0.14806 6D* -0.21448 -0.13395 7S -0.33281 -0.28307 16 350 16 1.91E-06 4.123992E+00 -2.461364E-01 -2.461369E-01 8.43E-06 -7.14E-07 8.813179E-01 8.813186E-01 1S -8739.00927 -8739.00940 2S -1638.76186 -1638.75988 2P* -1580.38512 -1580.38405 2P -1283.44584 -1283.44378 3S -415.12985 -415.10185 3P* -388.67753 -388.65274 3P -320.06604 -320.03553 3D* -278.50545 -278.48311 3D -264.67465 -264.65073 4S -106.45328 -106.43388 4P* -94.51954 -94.49931 4P -76.52339 -76.50724 4D* -57.61838 -57.59939 4D -54.32195 -54.30346 5S -23.82999 -23.73512 5P* -19.16645 -19.06249 5P -14.85481 -14.72389 4F* -29.45992 -29.43175 4F -28.59281 -28.56463 5D* -8.05257 -7.90171 5D -7.41281 -7.25607 6S -3.69760 -3.52464 6P* -2.33847 -2.17813 6P -1.62733 -1.48572 5F* -0.38398 -0.21703 5F -0.31336 -0.14806 6D* -0.21448 -0.13396 7S -0.33281 -0.28307 17 350 17 7.95E-07 3.869815E+00 -2.819746E-01 -2.819749E-01 6.84E-06 6.91E-07 5.431852E-01 5.431845E-01 1S -8739.00927 -8739.00940 2S -1638.76186 -1638.75988 2P* -1580.38512 -1580.38405 2P -1283.44584 -1283.44378 3S -415.12985 -415.10185 3P* -388.67753 -388.65274 3P -320.06604 -320.03553 3D* -278.50545 -278.48311 3D -264.67465 -264.65073 4S -106.45328 -106.43388 4P* -94.51954 -94.49930 4P -76.52339 -76.50723 4D* -57.61838 -57.59939 4D -54.32195 -54.30346 5S -23.82999 -23.73512 5P* -19.16645 -19.06249 5P -14.85481 -14.72389 4F* -29.45991 -29.43174 4F -28.59281 -28.56463 5D* -8.05257 -7.90171 5D -7.41281 -7.25606 6S -3.69760 -3.52464 6P* -2.33847 -2.17813 6P -1.62733 -1.48572 5F* -0.38398 -0.21703 5F -0.31336 -0.14806 6D* -0.21448 -0.13396 7S -0.33281 -0.28307 18 350 18 2.37E-07 2.727333E+00 -5.860669E-01 -5.860670E-01 4.69E-06 3.52E-07 1.748062E-01 1.748059E-01 1S -8739.00927 -8739.00940 2S -1638.76186 -1638.75988 2P* -1580.38512 -1580.38405 2P -1283.44584 -1283.44378 3S -415.12985 -415.10185 3P* -388.67753 -388.65274 3P -320.06604 -320.03553 3D* -278.50545 -278.48311 3D -264.67465 -264.65073 4S -106.45328 -106.43388 4P* -94.51954 -94.49930 4P -76.52339 -76.50723 4D* -57.61838 -57.59939 4D -54.32195 -54.30346 5S -23.82999 -23.73512 5P* -19.16645 -19.06249 5P -14.85481 -14.72389 4F* -29.45991 -29.43175 4F -28.59281 -28.56463 5D* -8.05257 -7.90171 5D -7.41281 -7.25606 6S -3.69760 -3.52464 6P* -2.33847 -2.17813 6P -1.62733 -1.48572 5F* -0.38398 -0.21703 5F -0.31336 -0.14806 6D* -0.21448 -0.13396 7S -0.33281 -0.28307 19 350 19 1.66E-07 1.443650E+00 -3.095852E+00 -3.095852E+00 3.21E-07 -3.34E-08 5.272558E-01 5.272559E-01 1S -8739.00927 -8739.00940 2S -1638.76186 -1638.75988 2P* -1580.38512 -1580.38405 2P -1283.44584 -1283.44378 3S -415.12985 -415.10185 3P* -388.67753 -388.65274 3P -320.06604 -320.03553 3D* -278.50545 -278.48311 3D -264.67465 -264.65073 4S -106.45328 -106.43388 4P* -94.51954 -94.49930 4P -76.52339 -76.50723 4D* -57.61838 -57.59939 4D -54.32195 -54.30346 5S -23.82999 -23.73512 5P* -19.16645 -19.06249 5P -14.85481 -14.72389 4F* -29.45991 -29.43175 4F -28.59281 -28.56463 5D* -8.05257 -7.90171 5D -7.41281 -7.25606 6S -3.69760 -3.52464 6P* -2.33847 -2.17813 6P -1.62733 -1.48572 5F* -0.38398 -0.21703 5F -0.31336 -0.14806 6D* -0.21448 -0.13396 7S -0.33281 -0.28307 Np RHFS FOR SPIN 1 R-MT= 2.44000 R*V= -4.09907 V= -1.67995 FOR SPIN 2 R-MT= 2.44000 R*V= -3.83677 V= -1.57245 TOTAL CHARGE FOR SPIN 1 : 49.0000000029796 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 46.7363055898882 TOTAL CHARGE FOR SPIN 2 : 44.0000000029759 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 42.6310853322807 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -8739.009266 -8739.009400 1.00 1.00 1.0000 T 2S -1638.761857 -1638.759885 1.00 1.00 1.0000 T 2P* -1580.385118 -1580.384052 1.00 1.00 1.0000 T 2P -1283.445839 -1283.443784 2.00 2.00 1.0000 T 3S -415.129845 -415.101849 1.00 1.00 1.0000 T 3P* -388.677531 -388.652742 1.00 1.00 1.0000 T 3P -320.066045 -320.035525 2.00 2.00 1.0000 T 3D* -278.505446 -278.483110 2.00 2.00 1.0000 T 3D -264.674654 -264.650730 3.00 3.00 1.0000 T 4S -106.453283 -106.433880 1.00 1.00 1.0000 T 4P* -94.519543 -94.499305 1.00 1.00 1.0000 T 4P -76.523392 -76.507234 2.00 2.00 1.0000 T 4D* -57.618383 -57.599390 2.00 2.00 1.0000 T 4D -54.321951 -54.303460 3.00 3.00 1.0000 T 5S -23.829993 -23.735118 1.00 1.00 1.0000 T 5P* -19.166446 -19.062486 1.00 1.00 1.0000 T 5P -14.854811 -14.723888 2.00 2.00 1.0000 T 4F* -29.459915 -29.431745 3.00 3.00 1.0000 T 4F -28.592809 -28.564633 4.00 4.00 1.0000 T 5D* -8.052574 -7.901707 2.00 2.00 0.9998 T 5D -7.412810 -7.256065 3.00 3.00 0.9997 T 6S -3.697599 -3.524638 1.00 1.00 0.9705 F 6P* -2.338473 -2.178128 1.00 1.00 0.9248 F 6P -1.627333 -1.485724 2.00 2.00 0.8331 F 5F* -0.383979 -0.217033 3.00 0.00 0.9258 F 5F -0.313361 -0.148060 1.00 0.00 0.9130 F 6D* -0.214478 -0.133957 1.00 0.00 0.3740 F 7S -0.332812 -0.283067 1.00 1.00 0.0912 F TOTAL CORE-CHARGE: 78.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 77.997483 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.002517 TOTAL ENERGY (RYD): -57745.033169 SUM OF EI:-3.6550518E+04 NUC:-1.4958399E+05 COUL:-1.0658343E+05 V-XC SPIN 1:-6.4086467E+02 E-XC SPIN 1:-4.8643906E+02 V-XC SPIN 2:-6.2770911E+02 E-XC SPIN 2:-4.7637313E+02 Np RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4D* 3D* 0.0000000 4D* 3D* 0.0000000 4D 3D 0.0000000 4D 3D 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5D* 3D* 0.0000000 5D* 4D* 0.0000000 5D* 3D* 0.0000000 5D* 4D* 0.0000000 5D 3D 0.0000000 5D 4D 0.0000000 5D 3D 0.0000000 5D 4D 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000 6P* 2P* 0.0000000 6P* 3P* 0.0000000 6P* 4P* 0.0000000 6P* 5P* 0.0000000 6P* 2P* 0.0000000 6P* 3P* 0.0000000 6P* 4P* 0.0000000 6P* 5P* 0.0000000 6P 2P 0.0000000 6P 3P 0.0000000 6P 4P 0.0000000 6P 5P 0.0000000 6P 2P 0.0000000 6P 3P 0.0000000 6P 4P 0.0000000 6P 5P 0.0000000 5F* 4F* 0.0000000 5F* 4F* 0.0000000 5F 4F 0.0000000 5F 4F 0.0000000 6D* 3D* 0.0000000 6D* 4D* 0.0000000 6D* 5D* 0.0000000 6D* 3D* 0.0000000 6D* 4D* 0.0000000 6D* 5D* 0.0000000 7S 1S 0.0000000 7S 2S 0.0000000 7S 3S 0.0000000 7S 4S 0.0000000 7S 5S 0.0000000 7S 6S 0.0000000 7S 1S 0.0000000 7S 2S 0.0000000 7S 3S 0.0000000 7S 4S 0.0000000 7S 5S 0.0000000 7S 6S 0.0000000 N RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0007/ 7 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.2250000E+01 1S 1.000 -1.2250000E+01 2S 1.000 -3.0625000E+00 N 2S 1.000 -3.0625000E+00 N 2P* 1.000 -3.0625000E+00 N 2P* 0.000 -3.0625000E+00 N 2P 2.000 -3.0625000E+00 N 2P 0.000 -3.0625000E+00 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 19 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 937 RADIAL MESH POINTS REACH UP TO 15.8980735328652 A.U. N RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 9.05E-01 1.471445E+00 -1.313171E+00 -6.892028E-01 7.71E-01 -1.00E+00 0.000000E+00 1.003217E+00 1S -28.05160 -28.05160 2S -2.21251 -2.21251 2P* -1.40408 -1.40408 2P -1.40248 -1.40248 2 350 2 6.10E-01 1.529026E+00 -1.053241E+00 -6.542660E-01 2.83E-01 -3.67E-02 2.279289E-01 2.646226E-01 1S -27.98641 -27.94780 2S -1.93039 -1.82616 2P* -1.10953 -1.00711 2P -1.10801 -1.00565 3 350 3 6.14E-02 1.568660E+00 -6.773562E-01 -6.381476E-01 6.43E-01 -6.31E-02 1.603631E-01 2.234381E-01 1S -28.12819 -28.02758 2S -1.50265 -1.18281 2P* -0.66234 -0.35994 2P -0.66085 -0.35865 4 350 4 2.34E-02 1.588861E+00 -6.219035E-01 -6.368373E-01 2.43E-01 2.99E-02 7.029584E-01 6.730609E-01 1S -28.06038 -27.94252 2S -1.42770 -1.08902 2P* -0.58672 -0.27261 2P -0.58528 -0.27144 5 350 5 2.66E-03 1.588861E+00 -6.304937E-01 -6.321747E-01 7.48E-02 -7.17E-03 6.766607E-01 6.838299E-01 1S -28.10401 -27.98936 2S -1.44677 -1.11203 2P* -0.60477 -0.29295 2P -0.60332 -0.29174 6 350 6 6.79E-04 3.252951E+00 -1.438064E-01 -1.444854E-01 7.50E-03 -6.17E-04 6.765269E-01 6.771437E-01 1S -28.11147 -27.99672 2S -1.44945 -1.11448 2P* -0.60728 -0.29514 2P -0.60583 -0.29393 7 350 7 3.93E-04 1.876406E+00 -5.377222E-01 -5.375109E-01 7.67E-04 -1.64E-04 7.213022E-01 7.214663E-01 1S -28.11490 -27.99980 2S -1.45002 -1.11459 2P* -0.60775 -0.29519 2P -0.60629 -0.29399 8 350 8 3.13E-04 1.876406E+00 -5.376430E-01 -5.374747E-01 5.61E-04 1.10E-04 6.843751E-01 6.842650E-01 1S -28.11593 -28.00063 2S -1.45012 -1.11442 2P* -0.60781 -0.29503 2P -0.60636 -0.29382 9 350 9 8.48E-05 1.452737E+00 -9.299537E-01 -9.298748E-01 1.42E-03 2.35E-04 6.806644E-01 6.804290E-01 1S -28.11594 -28.00040 2S -1.45003 -1.11395 2P* -0.60772 -0.29461 2P -0.60626 -0.29341 10 350 10 2.04E-05 1.588861E+00 -6.313599E-01 -6.313728E-01 8.87E-05 2.60E-05 6.690370E-01 6.690110E-01 1S -28.11589 -28.00029 2S -1.45001 -1.11392 2P* -0.60769 -0.29458 2P -0.60624 -0.29338 11 350 11 8.88E-06 2.000377E+00 -3.590674E-01 -3.590763E-01 6.66E-05 -3.99E-06 7.215593E-01 7.215633E-01 1S -28.11592 -28.00031 2S -1.45003 -1.11394 2P* -0.60770 -0.29460 2P -0.60625 -0.29340 12 350 12 3.64E-06 9.165059E-01 -2.352168E+00 -2.352176E+00 5.72E-06 1.13E-06 7.075500E-01 7.075489E-01 1S -28.11591 -28.00030 2S -1.45002 -1.11394 2P* -0.60770 -0.29460 2P -0.60625 -0.29340 13 350 13 2.18E-06 1.416032E+00 -8.298666E-01 -8.298685E-01 2.77E-06 2.05E-07 7.686230E-01 7.686228E-01 1S -28.11591 -28.00030 2S -1.45002 -1.11394 2P* -0.60770 -0.29460 2P -0.60625 -0.29340 14 350 14 4.16E-07 1.345380E+00 -9.348373E-01 -9.348376E-01 1.33E-06 1.81E-07 7.604628E-01 7.604626E-01 1S -28.11591 -28.00030 2S -1.45002 -1.11394 2P* -0.60770 -0.29460 2P -0.60625 -0.29340 15 350 15 1.36E-07 1.588861E+00 -6.313714E-01 -6.313713E-01 1.47E-06 -1.68E-07 6.650240E-01 6.650241E-01 1S -28.11591 -28.00030 2S -1.45002 -1.11394 2P* -0.60770 -0.29460 2P -0.60625 -0.29340 16 350 16 5.89E-08 1.082371E+00 -1.519996E+00 -1.519996E+00 2.25E-07 -1.73E-08 1.971730E-01 1.971730E-01 1S -28.11591 -28.00030 2S -1.45002 -1.11394 2P* -0.60770 -0.29460 2P -0.60625 -0.29340 N RHFS FOR SPIN 1 R-MT= 2.16000 R*V= -1.69694 V= -0.78562 FOR SPIN 2 R-MT= 2.16000 R*V= -1.28164 V= -0.59335 TOTAL CHARGE FOR SPIN 1 : 5.00000000000051 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 4.43749294258558 TOTAL CHARGE FOR SPIN 2 : 2.00000000000051 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 1.88905064231446 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -28.115908 -28.000298 1.00 1.00 1.0000 T 2S -1.450024 -1.113937 1.00 1.00 0.9008 F 2P* -0.607701 -0.294603 1.00 0.00 0.8420 F 2P -0.606246 -0.293399 2.00 0.00 0.8414 F TOTAL CORE-CHARGE: 2.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 2.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -108.717522 SUM OF EI:-6.0500362E+01 NUC:-2.5631310E+02 COUL:-1.5212413E+02 V-XC SPIN 1:-1.0655103E+01 E-XC SPIN 1:-8.2188746E+00 V-XC SPIN 2:-6.2075127E+00 E-XC SPIN 2:-4.7664144E+00 N RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000