Pu 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 0.0094/94 AND INCREMENT 0.0129 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.2090000E+03 1S 1.000 -2.2090000E+03 2S 1.000 -5.5225000E+02 2S 1.000 -5.5225000E+02 2P* 1.000 -5.5225000E+02 2P* 1.000 -5.5225000E+02 2P 2.000 -5.5225000E+02 2P 2.000 -5.5225000E+02 3S 1.000 -2.4544444E+02 3S 1.000 -2.4544444E+02 3P* 1.000 -2.4544444E+02 3P* 1.000 -2.4544444E+02 3P 2.000 -2.4544444E+02 3P 2.000 -2.4544444E+02 3D* 2.000 -2.4544444E+02 3D* 2.000 -2.4544444E+02 3D 3.000 -2.4544444E+02 3D 3.000 -2.4544444E+02 4S 1.000 -1.3806250E+02 4S 1.000 -1.3806250E+02 4P* 1.000 -1.3806250E+02 4P* 1.000 -1.3806250E+02 4P 2.000 -1.3806250E+02 4P 2.000 -1.3806250E+02 4D* 2.000 -1.3806250E+02 4D* 2.000 -1.3806250E+02 4D 3.000 -1.3806250E+02 4D 3.000 -1.3806250E+02 5S 1.000 -8.8360000E+01 5S 1.000 -8.8360000E+01 5P* 1.000 -8.8360000E+01 5P* 1.000 -8.8360000E+01 5P 2.000 -8.8360000E+01 5P 2.000 -8.8360000E+01 4F* 3.000 -1.3806250E+02 4F* 3.000 -1.3806250E+02 4F 4.000 -1.3806250E+02 4F 4.000 -1.3806250E+02 5D* 2.000 -8.8360000E+01 5D* 2.000 -8.8360000E+01 5D 3.000 -8.8360000E+01 5D 3.000 -8.8360000E+01 6S 1.000 -6.1361111E+01 6S 1.000 -6.1361111E+01 6P* 1.000 -6.1361111E+01 6P* 1.000 -6.1361111E+01 6P 2.000 -6.1361111E+01 6P 2.000 -6.1361111E+01 5F* 3.000 -8.8360000E+01 N 5F* 0.000 -8.8360000E+01 N 5F 2.000 -8.8360000E+01 N 5F 0.000 -8.8360000E+01 N 6D* 1.000 -6.1361111E+01 N 6D* 0.000 -6.1361111E+01 N 7S 1.000 -4.5081633E+01 N 7S 1.000 -4.5081633E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 931 RADIAL MESH POINTS REACH UP TO 16.1150649298424 A.U. Pu RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 7.64E-01 3.300150E+00 -5.395761E-01 -3.058460E-01 1.04E+00 -1.00E+00 0.000000E+00 1.001132E+00 1S -9020.09274 -9020.09274 2S -1715.57364 -1715.57364 2P* -1662.29659 -1662.29659 2P -1343.91869 -1343.91869 3S -441.94775 -441.94775 3P* -416.35959 -416.35959 3P -342.14250 -342.14250 3D* -300.45286 -300.45286 3D -285.35128 -285.35128 4S -117.47132 -117.47132 4P* -105.55818 -105.55818 4P -85.49324 -85.49324 4D* -66.18479 -66.18479 4D -62.42088 -62.42088 5S -27.11929 -27.11929 5P* -22.26602 -22.26602 5P -17.26204 -17.26204 4F* -36.79341 -36.79341 4F -35.76303 -35.76303 5D* -10.00884 -10.00884 5D -9.24348 -9.24348 6S -4.66512 -4.66512 6P* -3.18286 -3.18286 6P -2.31011 -2.31011 5F* -1.36517 -1.36517 5F -1.26040 -1.26040 6D* -0.64699 -0.64699 7S -0.66888 -0.66888 2 350 2 3.87E-01 3.658702E+00 -3.836745E-01 -2.766556E-01 6.26E-01 1.19E-01 5.890602E-01 4.696483E-01 1S -9001.48764 -9001.48762 2S -1703.63991 -1703.63862 2P* -1648.20587 -1648.20509 2P -1331.47571 -1331.47438 3S -435.08507 -435.07070 3P* -408.94722 -408.93452 3P -335.38559 -335.36994 3D* -293.31506 -293.30354 3D -278.43923 -278.42690 4S -113.53666 -113.52799 4P* -101.49211 -101.48287 4P -81.88062 -81.87327 4D* -62.52122 -62.51227 4D -58.88906 -58.88029 5S -25.49132 -25.44154 5P* -20.67437 -20.62113 5P -15.89778 -15.83311 4F* -33.24965 -33.23580 4F -32.27544 -32.26160 5D* -8.79339 -8.72265 5D -8.08137 -8.00871 6S -4.05531 -3.99045 6P* -2.64246 -2.58433 6P -1.86536 -1.81685 5F* -0.61969 -0.55137 5F -0.53812 -0.47087 6D* -0.38307 -0.35743 7S -0.49636 -0.48181 3 350 3 1.44E-01 3.754269E+00 -3.076602E-01 -2.689437E-01 4.75E-01 3.68E-02 6.555797E-01 6.187945E-01 1S -8981.16956 -8981.16963 2S -1693.83199 -1693.83028 2P* -1634.99631 -1634.99536 2P -1320.78674 -1320.78494 3S -431.09983 -431.07655 3P* -404.26027 -404.23970 3P -331.35481 -331.32936 3D* -289.22630 -289.20768 3D -274.57636 -274.55639 4S -111.62727 -111.61286 4P* -99.41895 -99.40369 4P -80.13094 -80.11903 4D* -60.80184 -60.78734 4D -57.26451 -57.25036 5S -24.96135 -24.88044 5P* -20.13886 -20.05140 5P -15.47660 -15.36863 4F* -31.74399 -31.72145 4F -30.80198 -30.77944 5D* -8.44587 -8.32551 5D -7.75676 -7.63259 6S -3.88023 -3.75932 6P* -2.47793 -2.36720 6P -1.72332 -1.62672 5F* -0.44450 -0.32170 5F -0.36826 -0.24699 6D* -0.27501 -0.21297 7S -0.39697 -0.35179 4 350 4 4.10E-02 2.241601E+00 -9.815720E-01 -9.429304E-01 3.20E-01 -1.73E-02 2.050244E-01 2.223520E-01 1S -8974.92985 -8974.92999 2S -1690.58744 -1690.58550 2P* -1630.73545 -1630.73441 2P -1317.29394 -1317.29189 3S -430.02447 -429.99643 3P* -402.96947 -402.94470 3P -330.27716 -330.24642 3D* -288.08078 -288.05835 3D -273.51463 -273.49057 4S -111.20057 -111.18282 4P* -98.94442 -98.92570 4P -79.75682 -79.74246 4D* -60.43000 -60.41253 4D -56.92400 -56.90705 5S -24.97126 -24.87511 5P* -20.14418 -20.03964 5P -15.50365 -15.37301 4F* -31.46739 -31.44025 4F -30.53500 -30.50788 5D* -8.47861 -8.33122 5D -7.79148 -7.63890 6S -3.88026 -3.72084 6P* -2.46789 -2.31861 6P -1.70382 -1.56934 5F* -0.46664 -0.30690 5F -0.38774 -0.22917 6D* -0.23166 -0.14482 7S -0.34606 -0.28831 5 350 5 2.30E-02 4.056210E+00 -2.443347E-01 -2.500828E-01 2.38E-01 3.41E-02 5.765266E-01 5.424656E-01 1S -8974.39919 -8974.39936 2S -1689.82673 -1689.82459 2P* -1629.92713 -1629.92601 2P -1316.49966 -1316.49738 3S -429.67414 -429.63998 3P* -402.58299 -402.55292 3P -329.93588 -329.89820 3D* -287.65427 -287.62706 3D -273.10905 -273.07978 4S -110.97578 -110.95274 4P* -98.71421 -98.69002 4P -79.55595 -79.53775 4D* -60.21957 -60.19756 4D -56.72347 -56.70230 5S -24.97313 -24.86230 5P* -20.14729 -20.02678 5P -15.51258 -15.36197 4F* -31.29183 -31.25816 4F -30.36301 -30.32941 5D* -8.48423 -8.31424 5D -7.79606 -7.62002 6S -3.85933 -3.66797 6P* -2.44243 -2.26110 6P -1.67363 -1.50958 5F* -0.45840 -0.27029 5F -0.37802 -0.19122 6D* -0.20106 -0.11033 7S -0.32542 -0.27343 6 350 6 1.21E-02 3.852332E+00 -2.584470E-01 -2.616139E-01 8.86E-02 -5.33E-03 2.231812E-01 2.285086E-01 1S -8974.52487 -8974.52507 2S -1689.80728 -1689.80515 2P* -1629.93765 -1629.93655 2P -1316.48122 -1316.47892 3S -429.62054 -429.58376 3P* -402.52738 -402.49505 3P -329.88570 -329.84510 3D* -287.58670 -287.55751 3D -273.04199 -273.01057 4S -110.94564 -110.92108 4P* -98.68425 -98.65844 4P -79.53396 -79.51477 4D* -60.19508 -60.17177 4D -56.70089 -56.67851 5S -24.99661 -24.87366 5P* -20.17100 -20.03651 5P -15.53571 -15.36522 4F* -31.26780 -31.23174 4F -30.34003 -30.30405 5D* -8.50322 -8.30872 5D -7.81365 -7.61167 6S -3.85732 -3.64170 6P* -2.44121 -2.24261 6P -1.67486 -1.50249 5F* -0.46498 -0.25308 5F -0.38410 -0.17427 6D* -0.20678 -0.11578 7S -0.33121 -0.27734 7 350 7 2.17E-03 4.056210E+00 -2.488608E-01 -2.494015E-01 4.76E-02 2.08E-03 1.318702E-01 1.297924E-01 1S -8974.62680 -8974.62698 2S -1689.82525 -1689.82317 2P* -1629.97606 -1629.97499 2P -1316.50274 -1316.50048 3S -429.61017 -429.57242 3P* -402.51975 -402.48659 3P -329.87704 -329.83537 3D* -287.57413 -287.54424 3D -273.02883 -272.99665 4S -110.93940 -110.91458 4P* -98.67887 -98.65277 4P -79.52904 -79.50978 4D* -60.18957 -60.16611 4D -56.69545 -56.67298 5S -24.99901 -24.87448 5P* -20.17412 -20.03769 5P -15.54021 -15.36663 4F* -31.26119 -31.22465 4F -30.33360 -30.29717 5D* -8.50779 -8.30947 5D -7.81824 -7.61224 6S -3.85739 -3.64011 6P* -2.44119 -2.24251 6P -1.67524 -1.50468 5F* -0.46758 -0.25334 5F -0.38662 -0.17467 6D* -0.20974 -0.12129 7S -0.33523 -0.28264 8 350 8 3.74E-04 4.056210E+00 -2.493589E-01 -2.494523E-01 6.83E-03 -3.34E-04 8.754173E-01 8.757516E-01 1S -8974.63679 -8974.63695 2S -1689.84107 -1689.83905 2P* -1629.99347 -1629.99244 2P -1316.51864 -1316.51643 3S -429.61237 -429.57454 3P* -402.52141 -402.48819 3P -329.87919 -329.83745 3D* -287.57602 -287.54610 3D -273.03033 -272.99811 4S -110.94149 -110.91669 4P* -98.68080 -98.65474 4P -79.53113 -79.51189 4D* -60.19168 -60.16826 4D -56.69747 -56.67505 5S -25.00132 -24.87687 5P* -20.17644 -20.04003 5P -15.54268 -15.36896 4F* -31.26267 -31.22616 4F -30.33510 -30.29870 5D* -8.51016 -8.31158 5D -7.82060 -7.61426 6S -3.85809 -3.64098 6P* -2.44158 -2.24337 6P -1.67536 -1.50558 5F* -0.46888 -0.25457 5F -0.38785 -0.17587 6D* -0.20995 -0.12194 7S -0.33577 -0.28317 9 350 9 2.13E-04 4.056210E+00 -2.494523E-01 -2.495055E-01 2.48E-03 2.10E-04 5.694881E-01 5.692784E-01 1S -8974.63378 -8974.63394 2S -1689.84069 -1689.83871 2P* -1629.99196 -1629.99096 2P -1316.51790 -1316.51573 3S -429.61065 -429.57276 3P* -402.51973 -402.48646 3P -329.87752 -329.83571 3D* -287.57501 -287.54506 3D -273.02926 -272.99700 4S -110.94080 -110.91599 4P* -98.68014 -98.65406 4P -79.53045 -79.51121 4D* -60.19116 -60.16773 4D -56.69695 -56.67451 5S -25.00037 -24.87584 5P* -20.17552 -20.03903 5P -15.54183 -15.36802 4F* -31.26193 -31.22538 4F -30.33437 -30.29793 5D* -8.50949 -8.31078 5D -7.81996 -7.61349 6S -3.85786 -3.64066 6P* -2.44132 -2.24308 6P -1.67505 -1.50533 5F* -0.46849 -0.25411 5F -0.38749 -0.17543 6D* -0.20983 -0.12191 7S -0.33582 -0.28322 10 350 10 8.47E-05 1.161450E+00 -5.398726E+00 -5.399183E+00 5.91E-04 4.71E-05 9.681490E-02 9.676775E-02 1S -8974.63326 -8974.63342 2S -1689.84312 -1689.84119 2P* -1629.99361 -1629.99264 2P -1316.52003 -1316.51791 3S -429.61055 -429.57263 3P* -402.51959 -402.48629 3P -329.87742 -329.83558 3D* -287.57543 -287.54547 3D -273.02959 -272.99732 4S -110.94107 -110.91625 4P* -98.68041 -98.65433 4P -79.53070 -79.51145 4D* -60.19154 -60.16811 4D -56.69730 -56.67487 5S -25.00031 -24.87576 5P* -20.17548 -20.03896 5P -15.54184 -15.36796 4F* -31.26210 -31.22554 4F -30.33454 -30.29809 5D* -8.50961 -8.31077 5D -7.82010 -7.61350 6S -3.85816 -3.64075 6P* -2.44156 -2.24317 6P -1.67521 -1.50542 5F* -0.46871 -0.25416 5F -0.38770 -0.17548 6D* -0.20990 -0.12198 7S -0.33590 -0.28328 11 350 11 3.63E-05 1.623974E+00 -2.345588E+00 -2.345503E+00 3.58E-04 3.41E-05 7.897907E-01 7.897566E-01 1S -8974.63218 -8974.63234 2S -1689.84312 -1689.84117 2P* -1629.99336 -1629.99238 2P -1316.51998 -1316.51784 3S -429.61007 -429.57205 3P* -402.51913 -402.48575 3P -329.87699 -329.83505 3D* -287.57517 -287.54514 3D -273.02931 -272.99697 4S -110.94122 -110.91640 4P* -98.68058 -98.65449 4P -79.53085 -79.51159 4D* -60.19173 -60.16830 4D -56.69748 -56.67504 5S -25.00002 -24.87549 5P* -20.17519 -20.03870 5P -15.54156 -15.36771 4F* -31.26218 -31.22560 4F -30.33463 -30.29815 5D* -8.50940 -8.31058 5D -7.81991 -7.61332 6S -3.85823 -3.64074 6P* -2.44162 -2.24317 6P -1.67523 -1.50542 5F* -0.46867 -0.25409 5F -0.38767 -0.17542 6D* -0.20990 -0.12199 7S -0.33591 -0.28328 12 350 12 3.22E-05 3.054489E+00 -4.649078E-01 -4.648928E-01 3.33E-04 -3.23E-05 5.489230E-01 5.489553E-01 1S -8974.63252 -8974.63268 2S -1689.84348 -1689.84153 2P* -1629.99368 -1629.99270 2P -1316.52033 -1316.51819 3S -429.61031 -429.57231 3P* -402.51940 -402.48604 3P -329.87721 -329.83529 3D* -287.57549 -287.54547 3D -273.02961 -272.99728 4S -110.94155 -110.91674 4P* -98.68091 -98.65483 4P -79.53119 -79.51194 4D* -60.19207 -60.16864 4D -56.69782 -56.67538 5S -25.00017 -24.87564 5P* -20.17534 -20.03884 5P -15.54170 -15.36784 4F* -31.26247 -31.22589 4F -30.33491 -30.29844 5D* -8.50953 -8.31069 5D -7.82004 -7.61343 6S -3.85833 -3.64078 6P* -2.44169 -2.24322 6P -1.67528 -1.50546 5F* -0.46876 -0.25415 5F -0.38776 -0.17548 6D* -0.20991 -0.12201 7S -0.33591 -0.28329 13 350 13 9.08E-06 1.623974E+00 -2.345452E+00 -2.345473E+00 2.14E-04 1.22E-05 5.081032E-01 5.080911E-01 1S -8974.63252 -8974.63268 2S -1689.84340 -1689.84145 2P* -1629.99361 -1629.99263 2P -1316.52025 -1316.51811 3S -429.61025 -429.57225 3P* -402.51933 -402.48598 3P -329.87716 -329.83524 3D* -287.57541 -287.54539 3D -273.02954 -272.99721 4S -110.94146 -110.91665 4P* -98.68082 -98.65474 4P -79.53109 -79.51184 4D* -60.19197 -60.16854 4D -56.69772 -56.67528 5S -25.00011 -24.87559 5P* -20.17528 -20.03879 5P -15.54164 -15.36779 4F* -31.26238 -31.22580 4F -30.33483 -30.29836 5D* -8.50947 -8.31065 5D -7.81998 -7.61338 6S -3.85827 -3.64074 6P* -2.44164 -2.24318 6P -1.67524 -1.50543 5F* -0.46871 -0.25411 5F -0.38771 -0.17544 6D* -0.20990 -0.12200 7S -0.33590 -0.28328 14 350 14 4.48E-06 1.562361E+00 -2.586847E+00 -2.586835E+00 5.56E-06 1.48E-06 4.946181E-01 4.946167E-01 1S -8974.63252 -8974.63268 2S -1689.84340 -1689.84145 2P* -1629.99361 -1629.99263 2P -1316.52025 -1316.51811 3S -429.61025 -429.57226 3P* -402.51933 -402.48598 3P -329.87716 -329.83525 3D* -287.57541 -287.54539 3D -273.02954 -272.99721 4S -110.94146 -110.91664 4P* -98.68082 -98.65473 4P -79.53108 -79.51183 4D* -60.19197 -60.16854 4D -56.69772 -56.67528 5S -25.00011 -24.87560 5P* -20.17529 -20.03880 5P -15.54164 -15.36780 4F* -31.26238 -31.22581 4F -30.33483 -30.29836 5D* -8.50947 -8.31065 5D -7.81997 -7.61339 6S -3.85827 -3.64074 6P* -2.44164 -2.24318 6P -1.67524 -1.50543 5F* -0.46871 -0.25411 5F -0.38770 -0.17544 6D* -0.20989 -0.12200 7S -0.33590 -0.28328 15 350 15 2.77E-06 3.386351E+00 -3.407834E-01 -3.407844E-01 1.65E-05 -1.59E-06 8.983864E-01 8.983880E-01 1S -8974.63243 -8974.63259 2S -1689.84340 -1689.84145 2P* -1629.99361 -1629.99263 2P -1316.52025 -1316.51811 3S -429.61025 -429.57226 3P* -402.51933 -402.48598 3P -329.87716 -329.83525 3D* -287.57540 -287.54539 3D -273.02953 -272.99721 4S -110.94146 -110.91664 4P* -98.68082 -98.65473 4P -79.53108 -79.51182 4D* -60.19197 -60.16853 4D -56.69771 -56.67527 5S -25.00012 -24.87560 5P* -20.17529 -20.03880 5P -15.54164 -15.36781 4F* -31.26238 -31.22580 4F -30.33483 -30.29835 5D* -8.50947 -8.31066 5D -7.81997 -7.61339 6S -3.85827 -3.64074 6P* -2.44164 -2.24318 6P -1.67524 -1.50543 5F* -0.46870 -0.25411 5F -0.38770 -0.17544 6D* -0.20989 -0.12200 7S -0.33590 -0.28328 16 350 16 1.81E-06 3.386351E+00 -3.407838E-01 -3.407844E-01 2.38E-06 -2.40E-07 4.810378E-01 4.810381E-01 1S -8974.63243 -8974.63259 2S -1689.84340 -1689.84145 2P* -1629.99361 -1629.99263 2P -1316.52025 -1316.51811 3S -429.61024 -429.57225 3P* -402.51932 -402.48596 3P -329.87715 -329.83524 3D* -287.57539 -287.54538 3D -273.02952 -272.99720 4S -110.94146 -110.91664 4P* -98.68082 -98.65473 4P -79.53107 -79.51182 4D* -60.19196 -60.16853 4D -56.69771 -56.67527 5S -25.00012 -24.87560 5P* -20.17529 -20.03880 5P -15.54164 -15.36781 4F* -31.26238 -31.22580 4F -30.33482 -30.29835 5D* -8.50947 -8.31066 5D -7.81997 -7.61339 6S -3.85827 -3.64074 6P* -2.44164 -2.24318 6P -1.67524 -1.50543 5F* -0.46870 -0.25411 5F -0.38770 -0.17544 6D* -0.20989 -0.12200 7S -0.33590 -0.28328 17 350 17 3.06E-07 4.056210E+00 -2.494898E-01 -2.494897E-01 4.12E-06 -4.09E-07 5.113979E-01 5.113983E-01 1S -8974.63243 -8974.63259 2S -1689.84340 -1689.84145 2P* -1629.99361 -1629.99263 2P -1316.52025 -1316.51811 3S -429.61024 -429.57225 3P* -402.51932 -402.48596 3P -329.87715 -329.83524 3D* -287.57539 -287.54538 3D -273.02952 -272.99720 4S -110.94146 -110.91664 4P* -98.68082 -98.65473 4P -79.53107 -79.51182 4D* -60.19197 -60.16853 4D -56.69771 -56.67527 5S -25.00012 -24.87560 5P* -20.17529 -20.03880 5P -15.54164 -15.36781 4F* -31.26238 -31.22580 4F -30.33482 -30.29835 5D* -8.50947 -8.31066 5D -7.81997 -7.61339 6S -3.85827 -3.64074 6P* -2.44164 -2.24318 6P -1.67524 -1.50543 5F* -0.46870 -0.25411 5F -0.38770 -0.17544 6D* -0.20989 -0.12200 7S -0.33590 -0.28328 18 350 18 1.44E-07 4.056210E+00 -2.494898E-01 -2.494897E-01 6.36E-07 3.93E-08 6.177356E-01 6.177356E-01 1S -8974.63243 -8974.63259 2S -1689.84340 -1689.84145 2P* -1629.99361 -1629.99263 2P -1316.52025 -1316.51811 3S -429.61024 -429.57225 3P* -402.51932 -402.48596 3P -329.87715 -329.83524 3D* -287.57539 -287.54538 3D -273.02952 -272.99720 4S -110.94146 -110.91664 4P* -98.68082 -98.65473 4P -79.53107 -79.51182 4D* -60.19197 -60.16853 4D -56.69771 -56.67527 5S -25.00012 -24.87560 5P* -20.17529 -20.03880 5P -15.54164 -15.36781 4F* -31.26238 -31.22580 4F -30.33482 -30.29835 5D* -8.50947 -8.31066 5D -7.81997 -7.61339 6S -3.85827 -3.64074 6P* -2.44164 -2.24318 6P -1.67524 -1.50543 5F* -0.46870 -0.25411 5F -0.38770 -0.17544 6D* -0.20989 -0.12200 7S -0.33590 -0.28328 19 350 19 8.23E-08 4.056210E+00 -2.494898E-01 -2.494897E-01 2.27E-07 -4.60E-08 5.489414E-01 5.489414E-01 1S -8974.63243 -8974.63259 2S -1689.84340 -1689.84145 2P* -1629.99361 -1629.99263 2P -1316.52025 -1316.51811 3S -429.61024 -429.57225 3P* -402.51932 -402.48596 3P -329.87715 -329.83524 3D* -287.57539 -287.54538 3D -273.02952 -272.99720 4S -110.94146 -110.91664 4P* -98.68082 -98.65473 4P -79.53107 -79.51182 4D* -60.19197 -60.16853 4D -56.69771 -56.67527 5S -25.00012 -24.87560 5P* -20.17529 -20.03880 5P -15.54164 -15.36781 4F* -31.26238 -31.22580 4F -30.33482 -30.29835 5D* -8.50947 -8.31066 5D -7.81997 -7.61339 6S -3.85827 -3.64074 6P* -2.44164 -2.24318 6P -1.67524 -1.50543 5F* -0.46870 -0.25411 5F -0.38770 -0.17544 6D* -0.20989 -0.12200 7S -0.33590 -0.28328 Pu RHFS FOR SPIN 1 R-MT= 2.33000 R*V= -4.29233 V= -1.84220 FOR SPIN 2 R-MT= 2.33000 R*V= -4.01432 V= -1.72288 Pu RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -8.9746324E+03 1.7391296E-07 2.4564208E-04 1.3200299E-02 1.2808712E+02 1S 1.000 -8.9746326E+03 1.7391295E-07 2.4564208E-04 1.3200299E-02 1.2808711E+02 2S 1.000 -1.6898434E+03 2.3356929E-05 3.6078840E-03 5.4620237E-02 3.2507162E+01 2S 1.000 -1.6898414E+03 2.3356557E-05 3.6078634E-03 5.4620103E-02 3.2507235E+01 2P* 1.000 -1.6299936E+03 1.3296160E-05 2.4763257E-03 4.4119660E-02 3.2366436E+01 2P* 1.000 -1.6299926E+03 1.3295955E-05 2.4763128E-03 4.4119566E-02 3.2366481E+01 2P 2.000 -1.3165203E+03 2.6058064E-05 3.6395870E-03 5.4636428E-02 2.3363093E+01 3.8215525E+04 2P 2.000 -1.3165181E+03 2.6057342E-05 3.6395514E-03 5.4636207E-02 2.3363156E+01 3.8215729E+04 3S 1.000 -4.2961024E+02 8.3039797E-04 2.3363107E-02 1.4237240E-01 1.1786735E+01 3S 1.000 -4.2957225E+02 8.3029912E-04 2.3361520E-02 1.4236721E-01 1.1787388E+01 3P* 1.000 -4.0251932E+02 7.0250409E-04 2.0956489E-02 1.3362891E-01 1.1669932E+01 3P* 1.000 -4.0248596E+02 7.0239913E-04 2.0954761E-02 1.3362308E-01 1.1670591E+01 3P 2.000 -3.2987715E+02 1.1462381E-03 2.7056066E-02 1.5251630E-01 9.2866035E+00 9.5676961E+03 3P 2.000 -3.2983524E+02 1.1461247E-03 2.7054243E-02 1.5251044E-01 9.2870896E+00 9.5688501E+03 3D* 2.000 -2.8757539E+02 7.2139833E-04 2.0244639E-02 1.3133864E-01 9.1902907E+00 1.7063449E+03 3D* 2.000 -2.8754538E+02 7.2124891E-04 2.0242271E-02 1.3133084E-01 9.1908047E+00 1.7065895E+03 3D 3.000 -2.7302952E+02 8.2878827E-04 2.1859656E-02 1.3687592E-01 8.7212509E+00 1.2963858E+03 3D 3.000 -2.7299720E+02 8.2863021E-04 2.1857200E-02 1.3686799E-01 8.7217379E+00 1.2965725E+03 4S 1.000 -1.1094146E+02 1.6670138E-02 1.0785543E-01 3.0887155E-01 5.0521554E+00 4S 1.000 -1.1091664E+02 1.6671875E-02 1.0786858E-01 3.0889584E-01 5.0512818E+00 4P* 1.000 -9.8680819E+01 1.6906389E-02 1.0736781E-01 3.0692369E-01 4.9346770E+00 4P* 1.000 -9.8654729E+01 1.6907601E-02 1.0738118E-01 3.0694955E-01 4.9337810E+00 4P 2.000 -7.9531075E+01 2.6311834E-02 1.3440566E-01 3.4396739E-01 4.1163129E+00 2.5547863E+03 4P 2.000 -7.9511822E+01 2.6297776E-02 1.3439134E-01 3.4396118E-01 4.1160060E+00 2.5541564E+03 4D* 2.000 -6.0191966E+01 2.7270023E-02 1.3306452E-01 3.3981085E-01 3.9383336E+00 4.2945460E+02 4D* 2.000 -6.0168531E+01 2.7244457E-02 1.3303715E-01 3.3979524E-01 3.9380286E+00 4.2932029E+02 4D 3.000 -5.6697713E+01 3.0773508E-02 1.4156406E-01 3.5078715E-01 3.7735002E+00 3.1728461E+02 4D 3.000 -5.6675272E+01 3.0734443E-02 1.4151616E-01 3.5075007E-01 3.7734082E+00 3.1721690E+02 5S 1.000 -2.5000116E+01 2.9421329E-01 4.5833267E-01 6.4023690E-01 2.2521631E+00 5S 1.000 -2.4875604E+01 2.9167480E-01 4.5643285E-01 6.3890276E-01 2.2585524E+00 5P* 1.000 -2.0175288E+01 3.5074699E-01 4.9608638E-01 6.6462226E-01 2.1377730E+00 5P* 1.000 -2.0038804E+01 3.4720691E-01 4.9364985E-01 6.6297342E-01 2.1448604E+00 5P 2.000 -1.5541641E+01 5.5073861E-01 6.2122893E-01 7.4400846E-01 1.8327367E+00 6.1555351E+02 5P 2.000 -1.5367807E+01 5.4512856E-01 6.1796570E-01 7.4198741E-01 1.8393390E+00 6.2085856E+02 4F* 3.000 -3.1262381E+01 3.1632623E-02 1.3354486E-01 3.3797217E-01 3.5148623E+00 7.9378695E+01 4F* 3.000 -3.1225802E+01 3.1538479E-02 1.3344488E-01 3.3789503E-01 3.5149924E+00 7.9371000E+01 4F 4.000 -3.0334824E+01 3.3532316E-02 1.3767583E-01 3.4334568E-01 3.4529337E+00 7.4077838E+01 4F 4.000 -3.0298353E+01 3.3422396E-02 1.3755723E-01 3.4325139E-01 3.4531588E+00 7.4074002E+01 5D* 2.000 -8.5094659E+00 9.1215418E-01 7.7810659E-01 8.2783182E-01 1.6117733E+00 8.6332965E+01 5D* 2.000 -8.3106594E+00 9.0283218E-01 7.7343066E-01 8.2513977E-01 1.6188921E+00 8.7305722E+01 5D 3.000 -7.8199709E+00 1.0428886E+00 8.3116340E-01 8.5557399E-01 1.5493051E+00 6.2836012E+01 5D 3.000 -7.6133935E+00 1.0338459E+00 8.2661546E-01 8.5298151E-01 1.5558364E+00 6.3524007E+01 6S 1.000 -3.8582715E+00 6.9749740E+00 2.2040114E+00 1.4045819E+00 9.5295783E-01 6S 1.000 -3.6407409E+00 7.1909879E+00 2.2322896E+00 1.4130445E+00 9.4605111E-01 6P* 1.000 -2.4416429E+00 1.1369706E+01 2.7633637E+00 1.5675214E+00 8.4417484E-01 6P* 1.000 -2.2431772E+00 1.2001725E+01 2.8261850E+00 1.5840827E+00 8.3397999E-01 6P 2.000 -1.6752424E+00 2.0809506E+01 3.7052806E+00 1.8127604E+00 7.1322271E-01 9.6573280E+01 6P 2.000 -1.5054264E+00 2.2574611E+01 3.8334808E+00 1.8417693E+00 7.0083840E-01 9.2196990E+01 5F* 3.000 -4.6870347E-01 1.0640353E+01 2.1429096E+00 1.3153871E+00 1.0203126E+00 7.3444249E+00 5F* 0.000 -2.5411237E-01 1.5075762E+01 2.3628909E+00 1.3621347E+00 1.0025044E+00 7.1654834E+00 5F 2.000 -3.8770204E-01 1.2780249E+01 2.3031952E+00 1.3585069E+00 9.9119158E-01 6.6386261E+00 5F 0.000 -1.7544284E-01 2.0492448E+01 2.6238601E+00 1.4226943E+00 9.6816653E-01 6.4109856E+00 6D* 1.000 -2.0989423E-01 2.3413173E+02 1.0824955E+01 3.0013961E+00 4.3519340E-01 5.5845912E+00 6D* 0.000 -1.2199835E-01 4.4187175E+02 1.4193309E+01 3.3894587E+00 3.9204422E-01 4.3209496E+00 7S 1.000 -3.3589998E-01 4.5800837E+02 1.7127241E+01 3.8895637E+00 3.2314301E-01 7S 1.000 -2.8328381E-01 5.7683731E+02 1.9050010E+01 4.0945843E+00 3.0592791E-01 TOTAL CHARGE FOR SPIN 1 : 50.0000011137873 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 47.5824735163790 TOTAL CHARGE FOR SPIN 2 : 44.0000011137848 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 42.5505776065868 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 TOTAL CORE-CHARGE: 78.000002 TOTAL CORE-CHARGE INSIDE SPHERE: 77.996732 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.003270 TOTAL ENERGY (RYD): -59384.299437 SUM OF EI:-3.7628469E+04 NUC:-1.5423320E+05 COUL:-1.1010532E+05 V-XC SPIN 1:-6.6107157E+02 E-XC SPIN 1:-5.0498071E+02 V-XC SPIN 2:-6.4394837E+02 E-XC SPIN 2:-4.9192751E+02 Pu 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 O 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 0.0008/ 8 AND INCREMENT 0.0127 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.6000000E+01 1S 1.000 -1.6000000E+01 2S 1.000 -4.0000000E+00 N 2S 1.000 -4.0000000E+00 N 2P* 1.000 -4.0000000E+00 N 2P* 1.000 -4.0000000E+00 N 2P 2.000 -4.0000000E+00 N 2P 0.000 -4.0000000E+00 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 941 RADIAL MESH POINTS REACH UP TO 15.8038558754968 A.U. O RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.08E+00 1.388093E+00 -1.510493E+00 -7.275961E-01 7.61E-01 -1.00E+00 0.000000E+00 1.015264E+00 1S -37.57874 -37.57874 2S -2.96945 -2.96945 2P* -1.91508 -1.91508 2P -1.91200 -1.91200 2 350 2 6.99E-01 1.460633E+00 -1.165162E+00 -6.859904E-01 2.81E-01 -4.07E-02 2.484369E-01 2.891837E-01 1S -37.45297 -37.42429 2S -2.52211 -2.44987 2P* -1.44840 -1.37713 2P -1.44553 -1.37431 3 350 3 8.67E-02 1.517514E+00 -7.208395E-01 -6.633382E-01 5.42E-01 -5.09E-02 1.570946E-01 2.080316E-01 1S -37.70994 -37.64207 2S -1.93057 -1.71527 2P* -0.83601 -0.63165 2P -0.83317 -0.62899 4 350 4 3.42E-02 1.556661E+00 -6.301519E-01 -6.524491E-01 2.17E-01 2.78E-02 7.991503E-01 7.713900E-01 1S -37.72569 -37.63981 2S -1.81351 -1.57520 2P* -0.71705 -0.49494 2P -0.71431 -0.49247 5 350 5 4.37E-03 1.556661E+00 -6.420294E-01 -6.448467E-01 6.36E-02 -6.39E-03 7.713900E-01 7.777785E-01 1S -37.81627 -37.72952 2S -1.84574 -1.61070 2P* -0.74649 -0.52632 2P -0.74372 -0.52381 6 350 6 1.59E-03 2.280930E+00 -2.600729E-01 -2.616662E-01 6.46E-03 -7.22E-04 8.018114E-01 8.025332E-01 1S -37.82839 -37.74021 2S -1.85041 -1.61436 2P* -0.75082 -0.52971 2P -0.74804 -0.52719 7 350 7 4.52E-04 1.701799E+00 -5.884450E-01 -5.881793E-01 1.83E-03 -2.86E-04 8.183356E-01 8.186218E-01 1S -37.83492 -37.74559 2S -1.85204 -1.61497 2P* -0.75218 -0.53024 2P -0.74941 -0.52773 8 350 8 4.43E-04 1.701799E+00 -5.883453E-01 -5.880846E-01 6.35E-04 -1.42E-04 8.320567E-01 8.321987E-01 1S -37.83629 -37.74652 2S -1.85264 -1.61487 2P* -0.75266 -0.53010 2P -0.74988 -0.52758 9 350 9 2.33E-04 1.659002E+00 -6.242736E-01 -6.241280E-01 8.06E-04 1.99E-04 7.203849E-01 7.201859E-01 1S -37.83581 -37.74529 2S -1.85268 -1.61448 2P* -0.75266 -0.52967 2P -0.74989 -0.52716 10 350 10 6.52E-05 1.617282E+00 -6.622404E-01 -6.621973E-01 2.35E-04 5.54E-05 7.972694E-01 7.972140E-01 1S -37.83580 -37.74540 2S -1.85277 -1.61433 2P* -0.75272 -0.52955 2P -0.74995 -0.52703 11 350 11 1.52E-05 1.680264E+00 -6.058564E-01 -6.058471E-01 1.39E-04 4.50E-05 7.972140E-01 7.971690E-01 1S -37.83574 -37.74537 2S -1.85283 -1.61424 2P* -0.75277 -0.52947 2P -0.74999 -0.52696 12 350 12 1.15E-05 1.701799E+00 -5.880883E-01 -5.880816E-01 1.11E-05 7.81E-06 7.811807E-01 7.811729E-01 1S -37.83576 -37.74538 2S -1.85284 -1.61423 2P* -0.75278 -0.52947 2P -0.75000 -0.52695 13 350 13 1.01E-06 2.623908E+00 -2.152459E-01 -2.152449E-01 1.21E-05 3.88E-06 7.396492E-01 7.396453E-01 1S -37.83575 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 14 350 14 2.50E-07 1.370528E+00 -8.732629E-01 -8.732632E-01 6.39E-07 4.98E-07 7.659671E-01 7.659667E-01 1S -37.83576 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 15 350 15 1.27E-07 1.176307E+00 -1.250629E+00 -1.250628E+00 6.37E-07 1.59E-07 7.775596E-01 7.775594E-01 1S -37.83576 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 16 350 16 2.96E-08 1.556661E+00 -6.438684E-01 -6.438684E-01 1.62E-07 4.68E-08 7.488503E-01 7.488503E-01 1S -37.83576 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 O RHFS FOR SPIN 1 R-MT= 2.06000 R*V= -1.54175 V= -0.74842 FOR SPIN 2 R-MT= 2.06000 R*V= -1.36013 V= -0.66026 O RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -3.7835755E+01 7.6382252E-03 5.3926208E-02 1.9972062E-01 7.6300549E+00 1S 1.000 -3.7745366E+01 7.5538754E-03 5.3673211E-02 1.9930629E-01 7.6414356E+00 2S 1.000 -1.8528468E+00 4.7755590E+00 1.5469882E+00 1.1285282E+00 1.2945608E+00 2S 1.000 -1.6142258E+00 5.5224210E+00 1.6413493E+00 1.1587288E+00 1.2622101E+00 2P* 1.000 -7.5277642E-01 1.0602595E+01 1.9998192E+00 1.2295296E+00 1.1278180E+00 2P* 1.000 -5.2946019E-01 1.6716640E+01 2.4110544E+00 1.3331327E+00 1.0679122E+00 2P 2.000 -7.4999912E-01 1.0674040E+01 2.0064152E+00 1.2315542E+00 1.1257284E+00 5.2773526E+00 2P 0.000 -5.2694664E-01 1.6859081E+01 2.4209093E+00 1.3357987E+00 1.0656637E+00 4.7785428E+00 TOTAL CHARGE FOR SPIN 1 : 5.00000000000095 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 4.59797434489342 TOTAL CHARGE FOR SPIN 2 : 3.00000000000095 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 2.77962485352593 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 TOTAL CORE-CHARGE: 2.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 2.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -150.116888 SUM OF EI:-8.1830429E+01 NUC:-3.5640717E+02 COUL:-2.1032411E+02 V-XC SPIN 1:-1.2609736E+01 E-XC SPIN 1:-9.8188399E+00 V-XC SPIN 2:-8.8362184E+00 E-XC SPIN 2:-6.8720444E+00 O RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000