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 0.0093/93 AND INCREMENT 0.0130 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 925 RADIAL MESH POINTS REACH UP TO 16.1363527934266 A.U. Np RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 6.91E-01 3.444317E+00 -4.963057E-01 -2.935043E-01 1.03E+00 -1.00E+00 0.000000E+00 1.000550E+00 1S -8783.47282 -8783.47282 2S -1663.43210 -1663.43210 2P* -1611.08623 -1611.08623 2P -1309.58212 -1309.58212 3S -427.01151 -427.01151 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 3.61E-01 3.821135E+00 -3.571710E-01 -2.624460E-01 6.39E-01 1.21E-01 8.132633E-01 6.924925E-01 1S -8765.33707 -8765.33705 2S -1651.96589 -1651.96471 2P* -1597.63294 -1597.63221 2P -1297.66436 -1297.66318 3S -420.40381 -420.39311 3P* -394.81020 -394.80067 3P -325.34940 -325.33788 3D* -283.98946 -283.98080 3D -269.85528 -269.84606 4S -109.04513 -109.03817 4P* -97.29502 -97.28768 4P -78.87084 -78.86456 4D* -59.92886 -59.92150 4D -56.50347 -56.49615 5S -24.30041 -24.26224 5P* -19.63524 -19.59439 5P -15.18988 -15.14070 4F* -31.42940 -31.41860 4F -30.51885 -30.50802 5D* -8.30674 -8.25255 5D -7.64551 -7.58983 6S -3.85554 -3.80323 6P* -2.50155 -2.45401 6P -1.78580 -1.74492 5F* -0.50176 -0.44856 5F -0.43102 -0.37865 6D* -0.36792 -0.34506 7S -0.48069 -0.46725 3 350 3 1.38E-01 3.871048E+00 -2.952045E-01 -2.595068E-01 4.71E-01 3.60E-02 6.067401E-01 5.706909E-01 1S -8745.28915 -8745.28920 2S -1642.49894 -1642.49732 2P* -1585.06638 -1585.06544 2P -1287.44121 -1287.43956 3S -416.53102 -416.51380 3P* -390.30657 -390.29122 3P -321.45555 -321.43694 3D* -280.04593 -280.03201 3D -266.12099 -266.10615 4S -107.15897 -107.14755 4P* -95.26748 -95.25550 4P -77.14721 -77.13713 4D* -58.24149 -58.22964 4D -54.90559 -54.89387 5S -23.79936 -23.73767 5P* -19.13535 -19.06868 5P -14.79867 -14.71713 4F* -29.95125 -29.93379 4F -29.07122 -29.05370 5D* -7.99301 -7.90143 5D -7.35369 -7.25918 6S -3.71209 -3.61549 6P* -2.36745 -2.27766 6P -1.66939 -1.58877 5F* -0.36098 -0.26516 5F -0.29500 -0.20026 6D* -0.27673 -0.22083 7S -0.39340 -0.35113 4 350 4 3.99E-02 2.364040E+00 -8.787260E-01 -8.450006E-01 2.94E-01 -1.70E-02 8.370381E-01 8.540079E-01 1S -8739.30111 -8739.30122 2S -1639.44538 -1639.44349 2P* -1581.07147 -1581.07041 2P -1284.15647 -1284.15455 3S -415.50187 -415.48119 3P* -389.08304 -389.06460 3P -320.42519 -320.40279 3D* -278.96119 -278.94446 3D -265.11199 -265.09414 4S -106.72234 -106.70837 4P* -94.79016 -94.77555 4P -76.76164 -76.74955 4D* -57.86317 -57.84896 4D -54.55623 -54.54224 5S -23.80345 -23.73032 5P* -19.13710 -19.05760 5P -14.82098 -14.72264 4F* -29.66512 -29.64417 4F -28.79396 -28.77296 5D* -8.02378 -7.91197 5D -7.38649 -7.27072 6S -3.71671 -3.58958 6P* -2.36215 -2.24096 6P -1.65416 -1.54148 5F* -0.38257 -0.25735 5F -0.31395 -0.18942 6D* -0.23526 -0.15586 7S -0.34237 -0.28769 5 350 5 1.94E-02 4.130564E+00 -2.407422E-01 -2.454962E-01 1.97E-01 2.67E-02 5.853458E-01 5.586505E-01 1S -8738.78876 -8738.78891 2S -1638.74726 -1638.74515 2P* -1580.32360 -1580.32243 2P -1283.42654 -1283.42439 3S -415.18401 -415.15905 3P* -388.73241 -388.71024 3P -320.11507 -320.08788 3D* -278.57568 -278.55556 3D -264.74513 -264.72362 4S -106.48961 -106.47167 4P* -94.55443 -94.53574 4P -76.55022 -76.53507 4D* -57.64690 -57.62920 4D -54.34860 -54.33130 5S -23.80143 -23.71722 5P* -19.13706 -19.04552 5P -14.82587 -14.71264 4F* -29.48709 -29.46135 4F -28.61886 -28.59310 5D* -8.02730 -7.89868 5D -7.38901 -7.25584 6S -3.69851 -3.54876 6P* -2.34004 -2.19617 6P -1.62787 -1.49382 5F* -0.37457 -0.22896 5F -0.30463 -0.15988 6D* -0.20780 -0.12517 7S -0.32312 -0.27375 6 350 6 1.07E-02 3.921613E+00 -2.546367E-01 -2.573789E-01 6.91E-02 -3.86E-03 2.000914E-01 2.039560E-01 1S -8738.90650 -8738.90666 2S -1638.73010 -1638.72798 2P* -1580.33414 -1580.33298 2P -1283.41104 -1283.40887 3S -415.14024 -415.11351 3P* -388.68631 -388.66259 3P -320.07464 -320.04549 3D* -278.51788 -278.49641 3D -264.68802 -264.66504 4S -106.46072 -106.44157 4P* -94.52618 -94.50622 4P -76.52955 -76.51342 4D* -57.62472 -57.60582 4D -54.32837 -54.30991 5S -23.83238 -23.73805 5P* -19.16803 -19.06492 5P -14.85497 -14.72580 4F* -29.46765 -29.43997 4F -28.60039 -28.57268 5D* -8.05161 -7.90340 5D -7.41161 -7.25776 6S -3.69777 -3.52732 6P* -2.33910 -2.17967 6P -1.62814 -1.48533 5F* -0.38288 -0.21801 5F -0.31226 -0.14883 6D* -0.21214 -0.12895 7S -0.32835 -0.27754 7 350 7 3.40E-03 4.130564E+00 -2.447108E-01 -2.455448E-01 3.24E-02 2.91E-03 5.554288E-01 5.525166E-01 1S -8738.99411 -8738.99426 2S -1638.74034 -1638.73828 2P* -1580.36343 -1580.36231 2P -1283.42455 -1283.42242 3S -415.12060 -415.09258 3P* -388.66850 -388.64369 3P -320.05664 -320.02608 3D* -278.49537 -278.47299 3D -264.66494 -264.64097 4S -106.44208 -106.42255 4P* -94.50844 -94.48806 4P -76.51338 -76.49709 4D* -57.60808 -57.58894 4D -54.31204 -54.29339 5S -23.82444 -23.72991 5P* -19.16080 -19.05730 5P -14.84861 -14.71850 4F* -29.45049 -29.42218 4F -28.58345 -28.55513 5D* -8.04635 -7.89644 5D -7.40655 -7.25081 6S -3.69363 -3.52060 6P* -2.33507 -2.17440 6P -1.62456 -1.48239 5F* -0.37938 -0.21290 5F -0.30887 -0.14401 6D* -0.21290 -0.13219 7S -0.33155 -0.28191 8 350 8 1.31E-03 3.723232E+00 -3.068052E-01 -3.064037E-01 2.98E-02 -1.69E-03 5.564770E-01 5.581703E-01 1S -8739.02880 -8739.02894 2S -1638.76043 -1638.75841 2P* -1580.38893 -1580.38782 2P -1283.44609 -1283.44398 3S -415.13202 -415.10403 3P* -388.68064 -388.65586 3P -320.06827 -320.03775 3D* -278.50635 -278.48400 3D -264.67566 -264.65172 4S -106.45193 -106.43245 4P* -94.51842 -94.49810 4P -76.52259 -76.50635 4D* -57.61715 -57.59807 4D -54.32086 -54.30229 5S -23.83031 -23.73571 5P* -19.16665 -19.06305 5P -14.85441 -14.72409 4F* -29.45920 -29.43096 4F -28.59210 -28.56385 5D* -8.05186 -7.90173 5D -7.41200 -7.25603 6S -3.69730 -3.52485 6P* -2.33847 -2.17856 6P -1.62769 -1.48642 5F* -0.38353 -0.21726 5F -0.31294 -0.14831 6D* -0.21528 -0.13478 7S -0.33349 -0.28365 9 350 9 7.02E-04 3.104659E+00 -4.612061E-01 -4.608827E-01 3.67E-03 -2.45E-04 8.334173E-01 8.336622E-01 1S -8739.01939 -8739.01953 2S -1638.76188 -1638.75987 2P* -1580.38750 -1580.38641 2P -1283.44662 -1283.44453 3S -415.13240 -415.10441 3P* -388.68053 -388.65574 3P -320.06856 -320.03805 3D* -278.50734 -278.48499 3D -264.67661 -264.65268 4S -106.45352 -106.43407 4P* -94.51990 -94.49961 4P -76.52392 -76.50771 4D* -57.61869 -57.59965 4D -54.32234 -54.30380 5S -23.83100 -23.73631 5P* -19.16736 -19.06365 5P -14.85531 -14.72479 4F* -29.46057 -29.43235 4F -28.59346 -28.56524 5D* -8.05283 -7.90246 5D -7.41299 -7.25677 6S -3.69777 -3.52509 6P* -2.33873 -2.17859 6P -1.62770 -1.48620 5F* -0.38411 -0.21755 5F -0.31349 -0.14857 6D* -0.21488 -0.13428 7S -0.33306 -0.28325 10 350 10 2.59E-04 4.130564E+00 -2.452401E-01 -2.453037E-01 3.20E-03 2.68E-04 5.723282E-01 5.720598E-01 1S -8739.00894 -8739.00908 2S -1638.76069 -1638.75870 2P* -1580.38384 -1580.38276 2P -1283.44469 -1283.44262 3S -415.13101 -415.10302 3P* -388.67872 -388.65394 3P -320.06710 -320.03659 3D* -278.50643 -278.48409 3D -264.67569 -264.65176 4S -106.45321 -106.43378 4P* -94.51949 -94.49922 4P -76.52348 -76.50729 4D* -57.61842 -57.59939 4D -54.32204 -54.30352 5S -23.83048 -23.73572 5P* -19.16687 -19.06306 5P -14.85499 -14.72432 4F* -29.46018 -29.43198 4F -28.59307 -28.56486 5D* -8.05263 -7.90208 5D -7.41282 -7.25641 6S -3.69758 -3.52476 6P* -2.33847 -2.17819 6P -1.62734 -1.48572 5F* -0.38392 -0.21719 5F -0.31330 -0.14820 6D* -0.21441 -0.13385 7S -0.33269 -0.28296 11 350 11 1.58E-04 4.130564E+00 -2.452707E-01 -2.453094E-01 2.09E-03 1.31E-04 8.336886E-01 8.335572E-01 1S -8739.00959 -8739.00973 2S -1638.76157 -1638.75959 2P* -1580.38483 -1580.38376 2P -1283.44549 -1283.44344 3S -415.12938 -415.10138 3P* -388.67706 -388.65227 3P -320.06556 -320.03504 3D* -278.50496 -278.48262 3D -264.67417 -264.65024 4S -106.45275 -106.43334 4P* -94.51901 -94.49877 4P -76.52286 -76.50669 4D* -57.61785 -57.59886 4D -54.32142 -54.30293 5S -23.82958 -23.73470 5P* -19.16605 -19.06208 5P -14.85444 -14.72352 4F* -29.45939 -29.43122 4F -28.59229 -28.56410 5D* -8.05224 -7.90138 5D -7.41249 -7.25576 6S -3.69746 -3.52451 6P* -2.33837 -2.17802 6P -1.62727 -1.48562 5F* -0.38380 -0.21686 5F -0.31319 -0.14789 6D* -0.21443 -0.13389 7S -0.33275 -0.28301 12 350 12 5.36E-05 1.920774E+00 -1.488562E+00 -1.488641E+00 1.33E-03 5.22E-05 1.516351E-01 1.515829E-01 1S -8739.01014 -8739.01028 2S -1638.76241 -1638.76044 2P* -1580.38564 -1580.38457 2P -1283.44632 -1283.44426 3S -415.13008 -415.10208 3P* -388.67773 -388.65295 3P -320.06624 -320.03572 3D* -278.50564 -278.48330 3D -264.67484 -264.65092 4S -106.45329 -106.43388 4P* -94.51954 -94.49930 4P -76.52340 -76.50723 4D* -57.61838 -57.59939 4D -54.32195 -54.30346 5S -23.83000 -23.73513 5P* -19.16644 -19.06250 5P -14.85479 -14.72390 4F* -29.45992 -29.43175 4F -28.59281 -28.56463 5D* -8.05255 -7.90172 5D -7.41279 -7.25608 6S -3.69762 -3.52467 6P* -2.33850 -2.17816 6P -1.62737 -1.48575 5F* -0.38398 -0.21706 5F -0.31336 -0.14809 6D* -0.21452 -0.13398 7S -0.33283 -0.28308 13 350 13 3.18E-05 2.103436E+00 -1.232345E+00 -1.232306E+00 1.33E-04 -8.33E-06 1.567430E-01 1.567514E-01 1S -8739.01014 -8739.01028 2S -1638.76222 -1638.76025 2P* -1580.38546 -1580.38439 2P -1283.44614 -1283.44408 3S -415.13001 -415.10202 3P* -388.67768 -388.65290 3P -320.06619 -320.03567 3D* -278.50559 -278.48325 3D -264.67479 -264.65087 4S -106.45331 -106.43391 4P* -94.51957 -94.49933 4P -76.52342 -76.50726 4D* -57.61841 -57.59941 4D -54.32198 -54.30348 5S -23.83002 -23.73515 5P* -19.16646 -19.06251 5P -14.85482 -14.72391 4F* -29.45994 -29.43177 4F -28.59284 -28.56466 5D* -8.05258 -7.90173 5D -7.41281 -7.25609 6S -3.69761 -3.52466 6P* -2.33849 -2.17815 6P -1.62736 -1.48574 5F* -0.38399 -0.21706 5F -0.31337 -0.14808 6D* -0.21449 -0.13396 7S -0.33282 -0.28307 14 350 14 1.41E-05 4.130564E+00 -2.453008E-01 -2.453042E-01 1.62E-04 1.39E-05 5.950320E-01 5.950182E-01 1S -8739.01001 -8739.01015 2S -1638.76200 -1638.76002 2P* -1580.38525 -1580.38419 2P -1283.44592 -1283.44387 3S -415.12990 -415.10190 3P* -388.67758 -388.65279 3P -320.06608 -320.03557 3D* -278.50548 -278.48314 3D -264.67469 -264.65076 4S -106.45329 -106.43388 4P* -94.51955 -94.49931 4P -76.52339 -76.50723 4D* -57.61839 -57.59939 4D -54.32195 -54.30346 5S -23.83000 -23.73513 5P* -19.16645 -19.06249 5P -14.85481 -14.72389 4F* -29.45992 -29.43175 4F -28.59282 -28.56464 5D* -8.05257 -7.90171 5D -7.41281 -7.25607 6S -3.69759 -3.52464 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 6.16E-06 4.130564E+00 -2.453021E-01 -2.453036E-01 3.76E-05 -3.99E-06 5.451883E-01 5.451923E-01 1S -8739.01001 -8739.01015 2S -1638.76200 -1638.76002 2P* -1580.38525 -1580.38419 2P -1283.44592 -1283.44387 3S -415.12988 -415.10189 3P* -388.67757 -388.65278 3P -320.06607 -320.03555 3D* -278.50547 -278.48313 3D -264.67468 -264.65075 4S -106.45329 -106.43389 4P* -94.51955 -94.49931 4P -76.52340 -76.50724 4D* -57.61839 -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 -28.56464 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 16 350 16 1.70E-06 4.130564E+00 -2.453030E-01 -2.453034E-01 1.67E-05 1.36E-06 1.515959E-01 1.515946E-01 1S -8739.01001 -8739.01015 2S -1638.76202 -1638.76004 2P* -1580.38525 -1580.38419 2P -1283.44594 -1283.44389 3S -415.12989 -415.10189 3P* -388.67757 -388.65278 3P -320.06607 -320.03556 3D* -278.50548 -278.48314 3D -264.67468 -264.65076 4S -106.45330 -106.43390 4P* -94.51956 -94.49932 4P -76.52341 -76.50725 4D* -57.61839 -57.59940 4D -54.32196 -54.30347 5S -23.83000 -23.73513 5P* -19.16645 -19.06249 5P -14.85482 -14.72389 4F* -29.45992 -29.43175 4F -28.59282 -28.56464 5D* -8.05258 -7.90171 5D -7.41281 -7.25607 6S -3.69760 -3.52464 6P* -2.33848 -2.17813 6P -1.62734 -1.48573 5F* -0.38398 -0.21704 5F -0.31336 -0.14806 6D* -0.21448 -0.13396 7S -0.33281 -0.28307 17 350 17 1.14E-06 4.130564E+00 -2.453033E-01 -2.453036E-01 1.20E-05 6.65E-07 5.531101E-01 5.531094E-01 1S -8739.01001 -8739.01015 2S -1638.76202 -1638.76004 2P* -1580.38525 -1580.38419 2P -1283.44594 -1283.44389 3S -415.12989 -415.10189 3P* -388.67757 -388.65278 3P -320.06607 -320.03555 3D* -278.50547 -278.48313 3D -264.67468 -264.65075 4S -106.45330 -106.43389 4P* -94.51956 -94.49932 4P -76.52340 -76.50724 4D* -57.61839 -57.59940 4D -54.32196 -54.30347 5S -23.83000 -23.73512 5P* -19.16645 -19.06249 5P -14.85481 -14.72389 4F* -29.45992 -29.43175 4F -28.59282 -28.56464 5D* -8.05258 -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 18 350 18 6.79E-07 2.835051E+00 -5.306080E-01 -5.306084E-01 3.34E-06 2.97E-07 1.465353E-01 1.465350E-01 1S -8739.01001 -8739.01015 2S -1638.76202 -1638.76004 2P* -1580.38525 -1580.38419 2P -1283.44594 -1283.44389 3S -415.12989 -415.10189 3P* -388.67757 -388.65278 3P -320.06607 -320.03555 3D* -278.50547 -278.48313 3D -264.67468 -264.65075 4S -106.45330 -106.43389 4P* -94.51956 -94.49932 4P -76.52340 -76.50724 4D* -57.61839 -57.59940 4D -54.32196 -54.30347 5S -23.83000 -23.73512 5P* -19.16645 -19.06249 5P -14.85481 -14.72389 4F* -29.45992 -29.43175 4F -28.59282 -28.56464 5D* -8.05258 -7.90171 5D -7.41281 -7.25607 6S -3.69760 -3.52464 6P* -2.33847 -2.17813 6P -1.62733 -1.48573 5F* -0.38398 -0.21703 5F -0.31336 -0.14806 6D* -0.21448 -0.13396 7S -0.33281 -0.28307 19 350 19 1.43E-07 2.186945E+00 -1.114605E+00 -1.114605E+00 1.49E-06 -2.37E-07 5.739817E-01 5.739819E-01 1S -8739.01001 -8739.01015 2S -1638.76202 -1638.76004 2P* -1580.38525 -1580.38419 2P -1283.44594 -1283.44389 3S -415.12989 -415.10189 3P* -388.67757 -388.65278 3P -320.06607 -320.03555 3D* -278.50547 -278.48313 3D -264.67468 -264.65075 4S -106.45330 -106.43389 4P* -94.51956 -94.49932 4P -76.52340 -76.50724 4D* -57.61839 -57.59940 4D -54.32196 -54.30347 5S -23.83000 -23.73512 5P* -19.16645 -19.06249 5P -14.85481 -14.72389 4F* -29.45992 -29.43175 4F -28.59282 -28.56464 5D* -8.05258 -7.90171 5D -7.41281 -7.25607 6S -3.69760 -3.52464 6P* -2.33847 -2.17813 6P -1.62733 -1.48573 5F* -0.38398 -0.21703 5F -0.31336 -0.14806 6D* -0.21448 -0.13396 7S -0.33281 -0.28307 20 350 20 7.44E-08 2.186945E+00 -1.114605E+00 -1.114605E+00 9.21E-07 3.49E-08 8.547441E-01 8.547441E-01 1S -8739.01001 -8739.01015 2S -1638.76202 -1638.76004 2P* -1580.38525 -1580.38419 2P -1283.44594 -1283.44389 3S -415.12989 -415.10189 3P* -388.67757 -388.65278 3P -320.06607 -320.03555 3D* -278.50547 -278.48313 3D -264.67468 -264.65075 4S -106.45330 -106.43389 4P* -94.51956 -94.49932 4P -76.52340 -76.50724 4D* -57.61839 -57.59940 4D -54.32196 -54.30347 5S -23.83000 -23.73512 5P* -19.16645 -19.06249 5P -14.85481 -14.72389 4F* -29.45992 -29.43175 4F -28.59282 -28.56464 5D* -8.05258 -7.90171 5D -7.41281 -7.25607 6S -3.69760 -3.52464 6P* -2.33847 -2.17813 6P -1.62733 -1.48573 5F* -0.38398 -0.21703 5F -0.31336 -0.14806 6D* -0.21448 -0.13396 7S -0.33281 -0.28307 21 350 21 2.55E-08 3.489308E+00 -3.532765E-01 -3.532765E-01 2.15E-07 1.12E-08 1.024340E+00 1.024340E+00 1S -8739.01001 -8739.01015 2S -1638.76202 -1638.76004 2P* -1580.38525 -1580.38419 2P -1283.44594 -1283.44389 3S -415.12989 -415.10189 3P* -388.67757 -388.65278 3P -320.06607 -320.03555 3D* -278.50547 -278.48313 3D -264.67468 -264.65075 4S -106.45330 -106.43389 4P* -94.51956 -94.49932 4P -76.52340 -76.50724 4D* -57.61839 -57.59940 4D -54.32196 -54.30347 5S -23.83000 -23.73512 5P* -19.16645 -19.06249 5P -14.85481 -14.72389 4F* -29.45992 -29.43175 4F -28.59282 -28.56464 5D* -8.05258 -7.90171 5D -7.41281 -7.25607 6S -3.69760 -3.52464 6P* -2.33847 -2.17813 6P -1.62733 -1.48573 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= 2.49000 R*V= -3.97007 V= -1.59441 FOR SPIN 2 R-MT= 2.49000 R*V= -3.70904 V= -1.48957 TOTAL CHARGE FOR SPIN 1 : 49.0000010111158 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 46.8320589525866 TOTAL CHARGE FOR SPIN 2 : 44.0000010111150 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 42.6840964027007 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 -8739.010015 -8739.010149 1.00 1.00 1.0000 T 2S -1638.762015 -1638.760043 1.00 1.00 1.0000 T 2P* -1580.385251 -1580.384185 1.00 1.00 1.0000 T 2P -1283.445940 -1283.443885 2.00 2.00 1.0000 T 3S -415.129890 -415.101894 1.00 1.00 1.0000 T 3P* -388.677569 -388.652784 1.00 1.00 1.0000 T 3P -320.066070 -320.035552 2.00 2.00 1.0000 T 3D* -278.505471 -278.483133 2.00 2.00 1.0000 T 3D -264.674677 -264.650753 3.00 3.00 1.0000 T 4S -106.453296 -106.433893 1.00 1.00 1.0000 T 4P* -94.519555 -94.499317 1.00 1.00 1.0000 T 4P -76.523401 -76.507243 2.00 2.00 1.0000 T 4D* -57.618391 -57.599398 2.00 2.00 1.0000 T 4D -54.321959 -54.303468 3.00 3.00 1.0000 T 5S -23.829998 -23.735123 1.00 1.00 1.0000 T 5P* -19.166451 -19.062490 1.00 1.00 1.0000 T 5P -14.854814 -14.723892 2.00 2.00 1.0000 T 4F* -29.459922 -29.431752 3.00 3.00 1.0000 T 4F -28.592816 -28.564640 4.00 4.00 1.0000 T 5D* -8.052576 -7.901709 2.00 2.00 0.9999 T 5D -7.412813 -7.256067 3.00 3.00 0.9998 T 6S -3.697601 -3.524640 1.00 1.00 0.9749 F 6P* -2.338474 -2.178130 1.00 1.00 0.9337 F 6P -1.627334 -1.485725 2.00 2.00 0.8485 F 5F* -0.383980 -0.217034 3.00 0.00 0.9316 F 5F -0.313363 -0.148061 1.00 0.00 0.9193 F 6D* -0.214479 -0.133959 1.00 0.00 0.3930 F 7S -0.332812 -0.283068 1.00 1.00 0.1000 F TOTAL CORE-CHARGE: 78.000002 TOTAL CORE-CHARGE INSIDE SPHERE: 77.998078 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.001924 TOTAL ENERGY (RYD): -57745.034571 SUM OF EI:-3.6550522E+04 NUC:-1.4956694E+05 COUL:-1.0656639E+05 V-XC SPIN 1:-6.4086651E+02 E-XC SPIN 1:-4.8643958E+02 V-XC SPIN 2:-6.2771096E+02 E-XC SPIN 2:-4.7637365E+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 C 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 0.0006/ 6 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -9.0000000E+00 1S 1.000 -9.0000000E+00 2S 1.000 -2.2500000E+00 N 2S 1.000 -2.2500000E+00 N 2P* 1.000 -2.2500000E+00 N 2P* 0.000 -2.2500000E+00 N 2P 1.000 -2.2500000E+00 N 2P 0.000 -2.2500000E+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 935 RADIAL MESH POINTS REACH UP TO 15.9269002854227 A.U. C RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 7.11E-01 1.666703E+00 -1.031230E+00 -6.028303E-01 7.72E-01 -1.00E+00 0.000000E+00 1.016190E+00 1S -20.08527 -20.08527 2S -1.61768 -1.61768 2P* -1.02547 -1.02547 2P -1.02470 -1.02470 2 350 2 4.73E-01 1.710006E+00 -8.649137E-01 -5.870967E-01 2.63E-01 3.10E-02 6.802447E-01 6.492708E-01 1S -20.00161 -19.98024 2S -1.41928 -1.35605 2P* -0.81669 -0.75552 2P -0.81597 -0.75482 3 350 3 4.49E-02 1.754434E+00 -5.966039E-01 -5.709438E-01 6.06E-01 -5.00E-02 1.597003E-01 2.097117E-01 1S -20.01431 -19.95832 2S -1.10161 -0.90648 2P* -0.48004 -0.29783 2P -0.47936 -0.29722 4 350 4 1.48E-02 1.777079E+00 -5.568032E-01 -5.651661E-01 1.74E-01 1.95E-02 6.329085E-01 6.133661E-01 1S -19.94383 -19.88190 2S -1.05550 -0.85089 2P* -0.43404 -0.24604 2P -0.43338 -0.24547 5 350 5 1.59E-03 1.777079E+00 -5.618998E-01 -5.627926E-01 4.47E-02 -4.10E-03 6.170445E-01 6.211399E-01 1S -19.96808 -19.90721 2S -1.06582 -0.86307 2P* -0.44391 -0.25702 2P -0.44325 -0.25645 6 350 6 2.94E-04 3.787225E+00 -1.173318E-01 -1.176263E-01 4.50E-03 -3.50E-04 6.174610E-01 6.178113E-01 1S -19.97364 -19.91269 2S -1.06725 -0.86443 2P* -0.44516 -0.25818 2P -0.44450 -0.25760 7 350 7 1.75E-04 2.046322E+00 -4.893984E-01 -4.893131E-01 3.75E-04 -9.75E-05 6.524193E-01 6.525167E-01 1S -19.97591 -19.91482 2S -1.06753 -0.86452 2P* -0.44532 -0.25820 2P -0.44466 -0.25763 8 350 8 1.36E-04 2.046322E+00 -4.893664E-01 -4.892997E-01 2.24E-04 4.59E-05 6.101706E-01 6.101246E-01 1S -19.97627 -19.91513 2S -1.06756 -0.86447 2P* -0.44533 -0.25814 2P -0.44466 -0.25757 9 350 9 2.76E-05 1.754434E+00 -5.788153E-01 -5.788313E-01 5.46E-04 9.47E-05 6.062021E-01 6.061073E-01 1S -19.97617 -19.91494 2S -1.06752 -0.86432 2P* -0.44527 -0.25800 2P -0.44461 -0.25743 10 350 10 1.47E-05 1.645464E+00 -7.627267E-01 -7.627155E-01 7.30E-05 -6.78E-06 5.896994E-01 5.897062E-01 1S -19.97618 -19.91497 2S -1.06754 -0.86434 2P* -0.44528 -0.25802 2P -0.44462 -0.25745 11 350 11 1.04E-05 1.645464E+00 -7.627225E-01 -7.627146E-01 4.26E-06 3.74E-06 6.213233E-01 6.213196E-01 1S -19.97615 -19.91494 2S -1.06754 -0.86434 2P* -0.44529 -0.25802 2P -0.44462 -0.25745 12 350 12 1.88E-06 1.688215E+00 -7.244141E-01 -7.244128E-01 1.23E-05 4.28E-06 6.249111E-01 6.249068E-01 1S -19.97615 -19.91493 2S -1.06754 -0.86433 2P* -0.44529 -0.25802 2P -0.44462 -0.25744 13 350 13 2.92E-07 1.392778E+00 -1.060449E+00 -1.060448E+00 3.77E-06 1.02E-06 6.284077E-01 6.284067E-01 1S -19.97615 -19.91493 2S -1.06754 -0.86433 2P* -0.44528 -0.25802 2P -0.44462 -0.25744 14 350 14 1.60E-07 1.392778E+00 -1.060448E+00 -1.060448E+00 3.70E-07 -7.61E-08 6.689723E-01 6.689723E-01 1S -19.97615 -19.91493 2S -1.06754 -0.86433 2P* -0.44529 -0.25802 2P -0.44462 -0.25744 C RHFS FOR SPIN 1 R-MT= 2.21000 R*V= -1.84108 V= -0.83307 FOR SPIN 2 R-MT= 2.21000 R*V= -1.50329 V= -0.68022 TOTAL CHARGE FOR SPIN 1 : 4.00000000000024 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 3.33224216468321 TOTAL CHARGE FOR SPIN 2 : 2.00000000000025 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 1.81601152598933 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 -19.976145 -19.914930 1.00 1.00 1.0000 T 2S -1.067541 -0.864333 1.00 1.00 0.8275 F 2P* -0.445285 -0.258017 1.00 0.00 0.7468 F 2P -0.444623 -0.257441 1.00 0.00 0.7464 F TOTAL CORE-CHARGE: 2.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 2.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -75.280107 SUM OF EI:-4.2712857E+01 NUC:-1.7592457E+02 COUL:-1.0491648E+02 V-XC SPIN 1:-7.5763414E+00 E-XC SPIN 1:-5.8568312E+00 V-XC SPIN 2:-5.2746028E+00 E-XC SPIN 2:-4.0573168E+00 C RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000