Am 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 0.0095/95 AND INCREMENT 0.0130 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.2562500E+03 1S 1.000 -2.2562500E+03 2S 1.000 -5.6406250E+02 2S 1.000 -5.6406250E+02 2P* 1.000 -5.6406250E+02 2P* 1.000 -5.6406250E+02 2P 2.000 -5.6406250E+02 2P 2.000 -5.6406250E+02 3S 1.000 -2.5069444E+02 3S 1.000 -2.5069444E+02 3P* 1.000 -2.5069444E+02 3P* 1.000 -2.5069444E+02 3P 2.000 -2.5069444E+02 3P 2.000 -2.5069444E+02 3D* 2.000 -2.5069444E+02 3D* 2.000 -2.5069444E+02 3D 3.000 -2.5069444E+02 3D 3.000 -2.5069444E+02 4S 1.000 -1.4101562E+02 4S 1.000 -1.4101562E+02 4P* 1.000 -1.4101562E+02 4P* 1.000 -1.4101562E+02 4P 2.000 -1.4101562E+02 4P 2.000 -1.4101562E+02 4D* 2.000 -1.4101562E+02 4D* 2.000 -1.4101562E+02 4D 3.000 -1.4101562E+02 4D 3.000 -1.4101562E+02 5S 1.000 -9.0250000E+01 5S 1.000 -9.0250000E+01 5P* 1.000 -9.0250000E+01 5P* 1.000 -9.0250000E+01 5P 2.000 -9.0250000E+01 5P 2.000 -9.0250000E+01 4F* 3.000 -1.4101562E+02 4F* 3.000 -1.4101562E+02 4F 4.000 -1.4101562E+02 4F 4.000 -1.4101562E+02 5D* 2.000 -9.0250000E+01 5D* 2.000 -9.0250000E+01 5D 3.000 -9.0250000E+01 5D 3.000 -9.0250000E+01 6S 1.000 -6.2673611E+01 6S 1.000 -6.2673611E+01 6P* 1.000 -6.2673611E+01 6P* 1.000 -6.2673611E+01 6P 2.000 -6.2673611E+01 6P 2.000 -6.2673611E+01 5F* 3.000 -9.0250000E+01 N 5F* 0.000 -9.0250000E+01 N 5F 3.000 -9.0250000E+01 N 5F 0.000 -9.0250000E+01 N 6D* 1.000 -6.2673611E+01 N 6D* 0.000 -6.2673611E+01 N 7S 1.000 -4.6045918E+01 N 7S 1.000 -4.6045918E+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 923 RADIAL MESH POINTS REACH UP TO 15.7975822660908 A.U. Am RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 8.31E-01 3.199406E+00 -5.741951E-01 -3.136779E-01 1.05E+00 -1.00E+00 0.000000E+00 1.004238E+00 1S -9261.78613 -9261.78613 2S -1769.10324 -1769.10324 2P* -1714.88100 -1714.88100 2P -1378.77188 -1378.77188 3S -457.30838 -457.30838 3P* -431.21479 -431.21479 3P -352.63162 -352.63162 3D* -310.25015 -310.25015 3D -294.36006 -294.36006 4S -122.24724 -122.24724 4P* -110.05185 -110.05185 4P -88.70710 -88.70710 4D* -68.98868 -68.98868 4D -65.00175 -65.00175 5S -28.48165 -28.48165 5P* -23.47841 -23.47841 5P -18.10752 -18.10752 4F* -38.81476 -38.81476 4F -37.71455 -37.71455 5D* -10.63311 -10.63311 5D -9.81066 -9.81066 6S -4.96005 -4.96005 6P* -3.41124 -3.41124 6P -2.45701 -2.45701 5F* -1.61087 -1.61087 5F -1.49263 -1.49263 6D* -0.70545 -0.70545 7S -0.70753 -0.70753 2 350 2 4.12E-01 3.549575E+00 -4.037503E-01 -2.858693E-01 6.18E-01 1.31E-01 6.095380E-01 4.785451E-01 1S -9241.74381 -9241.74379 2S -1756.48154 -1756.48000 2P* -1699.97256 -1699.97164 2P -1365.68646 -1365.68483 3S -450.10047 -450.08210 3P* -423.42417 -423.40798 3P -345.55941 -345.53933 3D* -302.77958 -302.76485 3D -287.13375 -287.11795 4S -118.12188 -118.11085 4P* -105.78556 -105.77378 4P -84.92286 -84.91352 4D* -65.14902 -65.13766 4D -61.30120 -61.29006 5S -26.70982 -26.64769 5P* -21.74021 -21.67404 5P -16.60930 -16.52911 4F* -35.09870 -35.08110 4F -34.05786 -34.04025 5D* -9.28454 -9.19770 5D -8.51896 -8.42989 6S -4.26128 -4.18511 6P* -2.78896 -2.72129 6P -1.94646 -1.89127 5F* -0.74405 -0.66128 5F -0.65119 -0.56969 6D* -0.40012 -0.37193 7S -0.51384 -0.49836 3 350 3 1.46E-01 3.690554E+00 -3.127526E-01 -2.728983E-01 4.84E-01 3.98E-02 5.300218E-01 4.901776E-01 1S -9219.48904 -9219.48912 2S -1746.03662 -1746.03457 2P* -1685.91480 -1685.91368 2P -1354.43144 -1354.42923 3S -445.91293 -445.88304 3P* -418.49414 -418.46776 3P -341.35387 -341.32105 3D* -298.52496 -298.50101 3D -283.12357 -283.09784 4S -116.14777 -116.12935 4P* -103.63683 -103.61729 4P -83.12118 -83.10597 4D* -63.38028 -63.36176 4D -59.63310 -59.61503 5S -26.13635 -26.03472 5P* -21.15723 -21.04792 5P -16.14447 -16.00973 4F* -33.55291 -33.52410 4F -32.54607 -32.51727 5D* -8.89256 -8.74399 5D -8.15079 -7.99772 6S -4.04876 -3.90576 6P* -2.58925 -2.45947 6P -1.77483 -1.66389 5F* -0.52757 -0.37886 5F -0.44076 -0.29400 6D* -0.27423 -0.20646 7S -0.40299 -0.35521 4 350 4 4.19E-02 2.167294E+00 -1.045369E+00 -1.003302E+00 3.40E-01 -1.98E-02 1.470196E-01 1.668277E-01 1S -9212.67216 -9212.67230 2S -1742.54788 -1742.54557 2P* -1681.34488 -1681.34368 2P -1350.71366 -1350.71115 3S -444.77768 -444.74159 3P* -417.12852 -417.09668 3P -340.22709 -340.18737 3D* -297.32319 -297.29429 3D -282.01423 -281.98316 4S -115.72418 -115.70147 4P* -103.16180 -103.13779 4P -82.75486 -82.73651 4D* -63.01549 -62.99315 4D -59.30195 -59.28026 5S -26.15298 -26.03186 5P* -21.16749 -21.03648 5P -16.17519 -16.01169 4F* -33.28916 -33.25439 4F -32.29267 -32.25794 5D* -8.92709 -8.74473 5D -8.18693 -7.99841 6S -4.04445 -3.85586 6P* -2.57478 -2.40026 6P -1.75109 -1.59755 5F* -0.54999 -0.35735 5F -0.46042 -0.26941 6D* -0.22970 -0.13621 7S -0.35289 -0.29212 5 350 5 2.48E-02 4.041664E+00 -2.415693E-01 -2.477023E-01 2.83E-01 4.14E-02 5.682418E-01 5.268607E-01 1S -9212.07371 -9212.07389 2S -1741.70485 -1741.70231 2P* -1680.45834 -1680.45704 2P -1349.83966 -1349.83687 3S -444.38819 -444.34399 3P* -416.69869 -416.65984 3P -339.85229 -339.80334 3D* -296.84943 -296.81417 3D -281.56464 -281.52665 4S -115.49872 -115.46902 4P* -102.93016 -102.89891 4P -82.55735 -82.53387 4D* -62.80597 -62.77760 4D -59.10355 -59.07625 5S -26.15830 -26.01869 5P* -21.17333 -21.02232 5P -16.18515 -15.99666 4F* -33.11558 -33.07215 4F -32.12320 -32.07989 5D* -8.93252 -8.72179 5D -8.19097 -7.97288 6S -4.01977 -3.78790 6P* -2.54458 -2.32744 6P -1.71511 -1.52347 5F* -0.53992 -0.31037 5F -0.44869 -0.22080 6D* -0.19506 -0.09763 7S -0.33040 -0.27570 6 350 6 1.25E-02 3.787637E+00 -2.631382E-01 -2.664718E-01 9.65E-02 -6.32E-03 2.400171E-01 2.463410E-01 1S -9212.20409 -9212.20430 2S -1741.68205 -1741.67953 2P* -1680.46923 -1680.46795 2P -1349.81794 -1349.81512 3S -444.32531 -444.27772 3P* -416.63347 -416.59171 3P -339.79420 -339.74144 3D* -296.77165 -296.73382 3D -281.48749 -281.44670 4S -115.46735 -115.43586 4P* -102.89893 -102.86578 4P -82.53397 -82.50945 4D* -62.77985 -62.75000 4D -59.07917 -59.05053 5S -26.17674 -26.02240 5P* -21.19208 -21.02421 5P -16.20384 -15.99121 4F* -33.08914 -33.04282 4F -32.09792 -32.05174 5D* -8.94747 -8.70750 5D -8.20467 -7.95567 6S -4.01716 -3.75993 6P* -2.54368 -2.30944 6P -1.71773 -1.51953 5F* -0.54515 -0.28841 5F -0.45357 -0.19949 6D* -0.20226 -0.10472 7S -0.33680 -0.27980 7 350 7 1.78E-03 1.830707E+00 -1.693348E+00 -1.690342E+00 6.82E-02 3.71E-03 1.558624E-01 1.521559E-01 1S -9212.32113 -9212.32130 2S -1741.70574 -1741.70327 2P* -1680.51457 -1680.51332 2P -1349.84482 -1349.84206 3S -444.32067 -444.27231 3P* -416.63199 -416.58958 3P -339.79138 -339.73779 3D* -296.76482 -296.72644 3D -281.48009 -281.43870 4S -115.46923 -115.43761 4P* -102.90176 -102.86845 4P -82.53754 -82.51301 4D* -62.78278 -62.75287 4D -59.08231 -59.05364 5S -26.18992 -26.03337 5P* -21.20566 -21.03521 5P -16.21759 -16.00123 4F* -33.09075 -33.04408 4F -32.09981 -32.05329 5D* -8.95982 -8.71581 5D -8.21656 -7.96344 6S -4.01978 -3.76336 6P* -2.54633 -2.31413 6P -1.72098 -1.52617 5F* -0.55194 -0.29377 5F -0.46010 -0.20483 6D* -0.20695 -0.11186 7S -0.34144 -0.28577 8 350 8 1.66E-03 3.989531E+00 -2.533443E-01 -2.537658E-01 1.58E-02 1.23E-03 5.185199E-01 5.172860E-01 1S -9212.31192 -9212.31209 2S -1741.70946 -1741.70705 2P* -1680.51739 -1680.51619 2P -1349.84794 -1349.84522 3S -444.31120 -444.26139 3P* -416.62155 -416.57791 3P -339.78271 -339.72754 3D* -296.75586 -296.71646 3D -281.47088 -281.42837 4S -115.46469 -115.43287 4P* -102.89723 -102.86366 4P -82.53297 -82.50835 4D* -62.77874 -62.74865 4D -59.07811 -59.04931 5S -26.18494 -26.02825 5P* -21.20081 -21.03016 5P -16.21316 -15.99653 4F* -33.08614 -33.03882 4F -32.09524 -32.04811 5D* -8.95609 -8.71147 5D -8.21300 -7.95920 6S -4.01781 -3.76027 6P* -2.54422 -2.31129 6P -1.71870 -1.52373 5F* -0.54941 -0.29043 5F -0.45764 -0.20160 6D* -0.20570 -0.11103 7S -0.34114 -0.28550 9 350 9 8.71E-04 3.989531E+00 -2.535024E-01 -2.537234E-01 3.93E-03 -3.51E-04 5.226191E-01 5.229697E-01 1S -9212.31705 -9212.31722 2S -1741.71897 -1741.71660 2P* -1680.52732 -1680.52614 2P -1349.85749 -1349.85480 3S -444.31533 -444.26606 3P* -416.62556 -416.58238 3P -339.78638 -339.73179 3D* -296.75991 -296.72091 3D -281.47469 -281.43261 4S -115.46641 -115.43464 4P* -102.89878 -102.86529 4P -82.53454 -82.50994 4D* -62.78018 -62.75015 4D -59.07950 -59.05075 5S -26.18582 -26.02901 5P* -21.20169 -21.03088 5P -16.21425 -15.99728 4F* -33.08724 -33.04015 4F -32.09632 -32.04941 5D* -8.95722 -8.71222 5D -8.21415 -7.95995 6S -4.01866 -3.76118 6P* -2.54494 -2.31218 6P -1.71929 -1.52457 5F* -0.55038 -0.29121 5F -0.45860 -0.20238 6D* -0.20610 -0.11146 7S -0.34150 -0.28579 10 350 10 2.30E-04 1.671668E+00 -2.139780E+00 -2.139288E+00 2.26E-03 1.49E-04 1.342686E-01 1.341200E-01 1S -9212.31738 -9212.31755 2S -1741.71960 -1741.71725 2P* -1680.52750 -1680.52634 2P -1349.85797 -1349.85531 3S -444.31534 -444.26629 3P* -416.62571 -416.58272 3P -339.78629 -339.73196 3D* -296.76033 -296.72151 3D -281.47506 -281.43317 4S -115.46630 -115.43455 4P* -102.89868 -102.86522 4P -82.53442 -82.50983 4D* -62.78010 -62.75010 4D -59.07942 -59.05068 5S -26.18570 -26.02875 5P* -21.20163 -21.03063 5P -16.21436 -15.99705 4F* -33.08701 -33.04002 4F -32.09609 -32.04927 5D* -8.95745 -8.71204 5D -8.21443 -7.95978 6S -4.01886 -3.76134 6P* -2.54508 -2.31241 6P -1.71935 -1.52487 5F* -0.55066 -0.29125 5F -0.45887 -0.20243 6D* -0.20621 -0.11171 7S -0.34167 -0.28599 11 350 11 3.56E-05 3.283569E+00 -3.858059E-01 -3.858196E-01 1.04E-03 -8.91E-05 5.545145E-01 5.546036E-01 1S -9212.31792 -9212.31808 2S -1741.72068 -1741.71835 2P* -1680.52828 -1680.52713 2P -1349.85894 -1349.85630 3S -444.31507 -444.26626 3P* -416.62558 -416.58280 3P -339.78592 -339.73184 3D* -296.76048 -296.72183 3D -281.47512 -281.43342 4S -115.46604 -115.43431 4P* -102.89842 -102.86499 4P -82.53414 -82.50956 4D* -62.77985 -62.74987 4D -59.07916 -59.05044 5S -26.18533 -26.02828 5P* -21.20131 -21.03017 5P -16.21424 -15.99666 4F* -33.08654 -33.03965 4F -32.09562 -32.04889 5D* -8.95744 -8.71169 5D -8.21447 -7.95945 6S -4.01883 -3.76132 6P* -2.54500 -2.31247 6P -1.71924 -1.52500 5F* -0.55071 -0.29112 5F -0.45892 -0.20232 6D* -0.20620 -0.11183 7S -0.34172 -0.28606 12 350 12 3.68E-05 3.989531E+00 -2.537238E-01 -2.537144E-01 3.18E-04 -4.99E-05 5.281980E-01 5.282479E-01 1S -9212.31829 -9212.31845 2S -1741.72103 -1741.71871 2P* -1680.52863 -1680.52747 2P -1349.85929 -1349.85665 3S -444.31539 -444.26661 3P* -416.62592 -416.58316 3P -339.78622 -339.73218 3D* -296.76083 -296.72220 3D -281.47546 -281.43379 4S -115.46626 -115.43453 4P* -102.89864 -102.86522 4P -82.53436 -82.50978 4D* -62.78007 -62.75010 4D -59.07938 -59.05067 5S -26.18547 -26.02841 5P* -21.20145 -21.03030 5P -16.21437 -15.99675 4F* -33.08675 -33.03987 4F -32.09583 -32.04911 5D* -8.95757 -8.71177 5D -8.21459 -7.95952 6S -4.01892 -3.76138 6P* -2.54507 -2.31254 6P -1.71929 -1.52508 5F* -0.55081 -0.29118 5F -0.45902 -0.20238 6D* -0.20623 -0.11187 7S -0.34175 -0.28607 13 350 13 8.44E-06 3.989531E+00 -2.537203E-01 -2.537181E-01 2.83E-04 1.50E-05 5.122407E-01 5.122257E-01 1S -9212.31811 -9212.31827 2S -1741.72086 -1741.71854 2P* -1680.52846 -1680.52730 2P -1349.85912 -1349.85648 3S -444.31526 -444.26647 3P* -416.62578 -416.58301 3P -339.78610 -339.73205 3D* -296.76068 -296.72205 3D -281.47532 -281.43364 4S -115.46618 -115.43445 4P* -102.89856 -102.86514 4P -82.53429 -82.50970 4D* -62.77999 -62.75002 4D -59.07931 -59.05059 5S -26.18541 -26.02834 5P* -21.20139 -21.03023 5P -16.21431 -15.99668 4F* -33.08667 -33.03980 4F -32.09575 -32.04903 5D* -8.95751 -8.71170 5D -8.21454 -7.95945 6S -4.01887 -3.76133 6P* -2.54503 -2.31249 6P -1.71926 -1.52504 5F* -0.55076 -0.29112 5F -0.45897 -0.20232 6D* -0.20621 -0.11185 7S -0.34173 -0.28606 14 350 14 4.31E-06 3.989531E+00 -2.537195E-01 -2.537184E-01 3.73E-05 1.54E-06 9.173172E-01 9.173156E-01 1S -9212.31811 -9212.31827 2S -1741.72082 -1741.71850 2P* -1680.52842 -1680.52727 2P -1349.85908 -1349.85644 3S -444.31523 -444.26644 3P* -416.62576 -416.58299 3P -339.78608 -339.73202 3D* -296.76066 -296.72202 3D -281.47530 -281.43362 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.78000 -62.75002 4D -59.07931 -59.05059 5S -26.18541 -26.02834 5P* -21.20139 -21.03023 5P -16.21431 -15.99668 4F* -33.08668 -33.03980 4F -32.09576 -32.04904 5D* -8.95752 -8.71169 5D -8.21454 -7.95944 6S -4.01887 -3.76132 6P* -2.54503 -2.31249 6P -1.71925 -1.52504 5F* -0.55076 -0.29111 5F -0.45897 -0.20231 6D* -0.20621 -0.11185 7S -0.34173 -0.28605 15 350 15 1.37E-06 1.854629E+00 -1.547023E+00 -1.547025E+00 6.33E-05 2.84E-06 9.200385E-01 9.200357E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52721 2P -1349.85902 -1349.85638 3S -444.31519 -444.26640 3P* -416.62571 -416.58294 3P -339.78604 -339.73198 3D* -296.76062 -296.72197 3D -281.47526 -281.43357 4S -115.46619 -115.43445 4P* -102.89857 -102.86514 4P -82.53429 -82.50970 4D* -62.77999 -62.75002 4D -59.07931 -59.05059 5S -26.18541 -26.02833 5P* -21.20139 -21.03022 5P -16.21431 -15.99667 4F* -33.08668 -33.03979 4F -32.09576 -32.04903 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54502 -2.31248 6P -1.71925 -1.52503 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 16 350 16 5.42E-07 1.854629E+00 -1.547024E+00 -1.547024E+00 7.25E-06 -5.68E-07 5.062527E-01 5.062533E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52721 2P -1349.85902 -1349.85638 3S -444.31520 -444.26640 3P* -416.62572 -416.58295 3P -339.78605 -339.73199 3D* -296.76062 -296.72198 3D -281.47526 -281.43358 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.78000 -62.75002 4D -59.07931 -59.05059 5S -26.18541 -26.02834 5P* -21.20139 -21.03022 5P -16.21431 -15.99667 4F* -33.08668 -33.03980 4F -32.09576 -32.04904 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54503 -2.31248 6P -1.71925 -1.52503 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 17 350 17 4.28E-07 1.854629E+00 -1.547024E+00 -1.547025E+00 2.58E-06 2.17E-07 8.511246E-01 8.511244E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52721 2P -1349.85902 -1349.85638 3S -444.31520 -444.26640 3P* -416.62572 -416.58295 3P -339.78605 -339.73199 3D* -296.76062 -296.72198 3D -281.47526 -281.43357 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.77999 -62.75002 4D -59.07931 -59.05059 5S -26.18540 -26.02833 5P* -21.20138 -21.03022 5P -16.21431 -15.99667 4F* -33.08668 -33.03979 4F -32.09576 -32.04903 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54502 -2.31248 6P -1.71925 -1.52503 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 18 350 18 1.47E-07 2.084503E+00 -1.130097E+00 -1.130097E+00 2.04E-06 -3.53E-07 5.178795E-01 5.178799E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52721 2P -1349.85902 -1349.85638 3S -444.31520 -444.26640 3P* -416.62572 -416.58295 3P -339.78605 -339.73199 3D* -296.76062 -296.72198 3D -281.47526 -281.43357 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.77999 -62.75002 4D -59.07931 -59.05059 5S -26.18540 -26.02833 5P* -21.20138 -21.03022 5P -16.21431 -15.99667 4F* -33.08668 -33.03979 4F -32.09576 -32.04903 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54503 -2.31248 6P -1.71925 -1.52503 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 19 350 19 8.04E-08 2.084503E+00 -1.130097E+00 -1.130097E+00 6.02E-07 3.13E-08 5.062537E-01 5.062537E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52721 2P -1349.85902 -1349.85638 3S -444.31520 -444.26640 3P* -416.62572 -416.58295 3P -339.78605 -339.73199 3D* -296.76062 -296.72198 3D -281.47526 -281.43357 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.77999 -62.75002 4D -59.07931 -59.05059 5S -26.18540 -26.02833 5P* -21.20138 -21.03022 5P -16.21431 -15.99667 4F* -33.08668 -33.03979 4F -32.09576 -32.04903 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54503 -2.31248 6P -1.71925 -1.52503 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 20 350 20 3.25E-08 2.373485E+00 -7.981751E-01 -7.981751E-01 7.54E-07 3.75E-08 9.164149E-01 9.164149E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52721 2P -1349.85902 -1349.85638 3S -444.31520 -444.26640 3P* -416.62572 -416.58295 3P -339.78605 -339.73199 3D* -296.76062 -296.72198 3D -281.47526 -281.43357 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.77999 -62.75002 4D -59.07931 -59.05059 5S -26.18540 -26.02833 5P* -21.20138 -21.03022 5P -16.21431 -15.99667 4F* -33.08668 -33.03979 4F -32.09576 -32.04903 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54503 -2.31248 6P -1.71925 -1.52503 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 21 350 21 1.83E-08 2.373485E+00 -7.981751E-01 -7.981751E-01 4.55E-08 -6.09E-09 5.546383E-01 5.546383E-01 1S -9212.31801 -9212.31817 2S -1741.72076 -1741.71844 2P* -1680.52836 -1680.52721 2P -1349.85902 -1349.85638 3S -444.31520 -444.26640 3P* -416.62572 -416.58295 3P -339.78605 -339.73199 3D* -296.76062 -296.72198 3D -281.47526 -281.43357 4S -115.46619 -115.43446 4P* -102.89857 -102.86514 4P -82.53429 -82.50971 4D* -62.77999 -62.75002 4D -59.07931 -59.05059 5S -26.18540 -26.02833 5P* -21.20138 -21.03022 5P -16.21431 -15.99667 4F* -33.08668 -33.03979 4F -32.09576 -32.04903 5D* -8.95752 -8.71168 5D -8.21454 -7.95943 6S -4.01887 -3.76131 6P* -2.54503 -2.31248 6P -1.71925 -1.52503 5F* -0.55076 -0.29110 5F -0.45897 -0.20230 6D* -0.20620 -0.11185 7S -0.34173 -0.28605 Am RHFS FOR SPIN 1 R-MT= 2.50000 R*V= -3.74230 V= -1.49692 FOR SPIN 2 R-MT= 2.50000 R*V= -3.48115 V= -1.39246 Am RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -9.2123180E+03 1.6413221E-07 2.3816517E-04 1.2987305E-02 1.3069691E+02 1S 1.000 -9.2123182E+03 1.6413220E-07 2.3816517E-04 1.2987305E-02 1.3069691E+02 2S 1.000 -1.7417208E+03 2.1918717E-05 3.4917929E-03 5.3710039E-02 3.3249521E+01 2S 1.000 -1.7417184E+03 2.1918280E-05 3.4917681E-03 5.3709875E-02 3.3249613E+01 2P* 1.000 -1.6805284E+03 1.2436515E-05 2.3908606E-03 4.3319099E-02 3.3099924E+01 2P* 1.000 -1.6805272E+03 1.2436277E-05 2.3908452E-03 4.3318986E-02 3.3099979E+01 2P 2.000 -1.3498590E+03 2.4839655E-05 3.5529549E-03 5.3979016E-02 2.3652784E+01 3.9728750E+04 2P 2.000 -1.3498564E+03 2.4838781E-05 3.5529109E-03 5.3978741E-02 2.3652864E+01 3.9729015E+04 3S 1.000 -4.4431520E+02 7.7903939E-04 2.2622988E-02 1.4007562E-01 1.2038289E+01 3S 1.000 -4.4426640E+02 7.7892435E-04 2.2621077E-02 1.4006927E-01 1.2039125E+01 3P* 1.000 -4.1662572E+02 6.5777969E-04 2.0270576E-02 1.3139404E-01 1.1918675E+01 3P* 1.000 -4.1658295E+02 6.5765745E-04 2.0268492E-02 1.3138689E-01 1.1919518E+01 3P 2.000 -3.3978605E+02 1.0877806E-03 2.6356717E-02 1.5052122E-01 9.4159142E+00 9.9931918E+03 3P 2.000 -3.3973199E+02 1.0876502E-03 2.6354539E-02 1.5051409E-01 9.4165258E+00 9.9946902E+03 3D* 2.000 -2.9676062E+02 6.8260048E-04 1.9693585E-02 1.2953661E-01 9.3197374E+00 1.7842273E+03 3D* 2.000 -2.9672198E+02 6.8242527E-04 1.9690717E-02 1.2952702E-01 9.3203900E+00 1.7845485E+03 3D 3.000 -2.8147526E+02 7.8663867E-04 2.1301615E-02 1.3512538E-01 8.8332754E+00 1.3466832E+03 3D 3.000 -2.8143357E+02 7.8645373E-04 2.1298645E-02 1.3511564E-01 8.8338919E+00 1.3469263E+03 4S 1.000 -1.1546619E+02 1.5551623E-02 1.0418998E-01 3.0356146E-01 5.1609845E+00 4S 1.000 -1.1543446E+02 1.5553495E-02 1.0420531E-01 3.0359051E-01 5.1598828E+00 4P* 1.000 -1.0289857E+02 1.5729143E-02 1.0358094E-01 3.0144193E-01 5.0425108E+00 4P* 1.000 -1.0286514E+02 1.5730449E-02 1.0359659E-01 3.0147294E-01 5.0413796E+00 4P 2.000 -8.2534289E+01 2.4737871E-02 1.3036949E-01 3.3876120E-01 4.1835643E+00 2.6847351E+03 4P 2.000 -8.2509705E+01 2.4720920E-02 1.3035062E-01 3.3875144E-01 4.1832089E+00 2.6839587E+03 4D* 2.000 -6.2779995E+01 2.5468423E-02 1.2867172E-01 3.3416898E-01 4.0066510E+00 4.5294135E+02 4D* 2.000 -6.2750022E+01 2.5438952E-02 1.2863828E-01 3.3414882E-01 4.0062839E+00 4.5277054E+02 4D 3.000 -5.9079308E+01 2.8799808E-02 1.3704057E-01 3.4516123E-01 3.8355701E+00 3.3230365E+02 4D 3.000 -5.9050591E+01 2.8754652E-02 1.3698222E-01 3.4511447E-01 3.8354775E+00 3.3222069E+02 5S 1.000 -2.6185405E+01 2.7056481E-01 4.3968513E-01 6.2706066E-01 2.3077935E+00 5S 1.000 -2.6028334E+01 2.6788511E-01 4.3757576E-01 6.2554176E-01 2.3155003E+00 5P* 1.000 -2.1201384E+01 3.2079401E-01 4.7465168E-01 6.5008941E-01 2.1930332E+00 5P* 1.000 -2.1030217E+01 3.1711589E-01 4.7197932E-01 6.4823188E-01 2.2015163E+00 5P 2.000 -1.6214314E+01 5.0900902E-01 5.9749920E-01 7.2965656E-01 1.8715703E+00 6.5458439E+02 5P 2.000 -1.5996668E+01 5.0329292E-01 5.9398508E-01 7.2742206E-01 1.8792728E+00 6.6104111E+02 4F* 3.000 -3.3086678E+01 2.9045517E-02 1.2824165E-01 3.3137724E-01 3.5809412E+00 8.3709098E+01 4F* 3.000 -3.3039794E+01 2.8945672E-02 1.2813134E-01 3.3129127E-01 3.5810674E+00 8.3697707E+01 4F 4.000 -3.2095758E+01 3.0813184E-02 1.3226862E-01 3.3673116E-01 3.5166822E+00 7.8003706E+01 4F 4.000 -3.2049034E+01 3.0696285E-02 1.3213709E-01 3.3662515E-01 3.5169250E+00 7.7997299E+01 5D* 2.000 -8.9575188E+00 8.2983617E-01 7.4280493E-01 8.0888291E-01 1.6515627E+00 9.2676692E+01 5D* 2.000 -8.7116772E+00 8.2115283E-01 7.3803957E-01 8.0603353E-01 1.6596462E+00 9.3839740E+01 5D 3.000 -8.2145412E+00 9.5105649E-01 7.9438515E-01 8.3648408E-01 1.5861950E+00 6.6947017E+01 5D 3.000 -7.9594273E+00 9.4304300E-01 7.8986669E-01 8.3379426E-01 1.5934995E+00 6.7753300E+01 6S 1.000 -4.0188676E+00 6.3693077E+00 2.1059748E+00 1.3729357E+00 9.7692970E-01 6S 1.000 -3.7613091E+00 6.6206313E+00 2.1407119E+00 1.3836085E+00 9.6777663E-01 6P* 1.000 -2.5450250E+00 1.0333300E+01 2.6337830E+00 1.5302259E+00 8.6632622E-01 6P* 1.000 -2.3124796E+00 1.1044874E+01 2.7085426E+00 1.5504805E+00 8.5317517E-01 6P 2.000 -1.7192488E+00 1.9333265E+01 3.5683657E+00 1.7786725E+00 7.2725086E-01 1.0238474E+02 6P 2.000 -1.5250344E+00 2.1332211E+01 3.7199325E+00 1.8137314E+00 7.1164270E-01 9.6659755E+01 5F* 3.000 -5.5075989E-01 8.4991284E+00 1.9405994E+00 1.2552673E+00 1.0660494E+00 8.2004911E+00 5F* 0.000 -2.9109976E-01 1.2264011E+01 2.1544819E+00 1.3036677E+00 1.0453339E+00 7.9731402E+00 5F 3.000 -4.5896956E-01 1.0134867E+01 2.0812333E+00 1.2954374E+00 1.0358894E+00 7.4074213E+00 5F 0.000 -2.0229967E-01 1.6567485E+01 2.3891380E+00 1.3611898E+00 1.0093637E+00 7.1222853E+00 6D* 1.000 -2.0620400E-01 2.2776130E+02 1.0604081E+01 2.9654780E+00 4.4141071E-01 5.8462956E+00 6D* 0.000 -1.1184715E-01 4.7062888E+02 1.4505758E+01 3.4151003E+00 3.9087512E-01 4.3285421E+00 7S 1.000 -3.4173105E-01 4.3268151E+02 1.6616513E+01 3.8297393E+00 3.2817788E-01 7S 1.000 -2.8605294E-01 5.5344435E+02 1.8623832E+01 4.0468626E+00 3.0949589E-01 TOTAL CHARGE FOR SPIN 1 : 51.0000012251261 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 48.9949038833568 TOTAL CHARGE FOR SPIN 2 : 44.0000012251267 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 42.7719438384283 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: 77.999091 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000911 TOTAL ENERGY (RYD): -61042.134917 SUM OF EI:-3.8717957E+04 NUC:-1.5900096E+05 COUL:-1.1372388E+05 V-XC SPIN 1:-6.7646733E+02 E-XC SPIN 1:-5.1673693E+02 V-XC SPIN 2:-6.5504183E+02 E-XC SPIN 2:-5.0040716E+02 Am 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= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 935 RADIAL MESH POINTS REACH UP TO 16.0132349045229 A.U. C RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 7.12E-01 1.652690E+00 -1.044530E+00 -6.101845E-01 7.72E-01 -1.00E+00 0.000000E+00 1.011050E+00 1S -20.08527 -20.08527 2S -1.61768 -1.61768 2P* -1.02547 -1.02547 2P -1.02470 -1.02470 2 350 2 4.76E-01 1.695648E+00 -8.756327E-01 -5.931612E-01 2.60E-01 -2.99E-02 2.197900E-01 2.496535E-01 1S -20.03833 -20.01748 2S -1.42311 -1.36003 2P* -0.81877 -0.75913 2P -0.81805 -0.75843 3 350 3 4.59E-02 1.739724E+00 -6.017839E-01 -5.753826E-01 6.00E-01 -4.99E-02 1.569802E-01 2.069223E-01 1S -20.11870 -20.06424 2S -1.10931 -0.91413 2P* -0.48193 -0.30378 2P -0.48125 -0.30316 4 350 4 1.66E-02 1.762189E+00 -5.607009E-01 -5.701693E-01 1.68E-01 1.95E-02 6.344797E-01 6.150259E-01 1S -20.03695 -19.97663 2S -1.06305 -0.85877 2P* -0.43623 -0.25268 2P -0.43557 -0.25210 5 350 5 1.78E-03 1.739724E+00 -5.832369E-01 -5.842798E-01 4.64E-02 -4.50E-03 6.187426E-01 6.232378E-01 1S -20.06452 -20.00534 2S -1.07411 -0.87179 2P* -0.44682 -0.26438 2P -0.44616 -0.26380 6 350 6 3.10E-04 1.028059E+00 -1.877134E+00 -1.877716E+00 5.03E-03 -4.77E-04 6.078931E-01 6.083705E-01 1S -20.07218 -20.01289 2S -1.07576 -0.87337 2P* -0.44825 -0.26571 2P -0.44758 -0.26512 7 350 7 2.88E-04 2.029305E+00 -4.952472E-01 -4.951048E-01 3.96E-04 -1.08E-04 6.671741E-01 6.672820E-01 1S -20.07491 -20.01545 2S -1.07605 -0.87346 2P* -0.44842 -0.26573 2P -0.44776 -0.26514 8 350 8 2.16E-04 2.029305E+00 -4.951938E-01 -4.950870E-01 2.78E-04 4.60E-05 6.237008E-01 6.236548E-01 1S -20.07536 -20.01583 2S -1.07609 -0.87340 2P* -0.44843 -0.26566 2P -0.44777 -0.26507 9 350 9 2.94E-05 1.739724E+00 -5.837369E-01 -5.837541E-01 6.38E-04 1.01E-04 6.199384E-01 6.198379E-01 1S -20.07531 -20.01566 2S -1.07603 -0.87321 2P* -0.44835 -0.26549 2P -0.44769 -0.26490 10 350 10 2.08E-05 1.530234E+00 -8.872322E-01 -8.872137E-01 6.63E-05 -8.18E-06 6.841009E-01 6.841091E-01 1S -20.07529 -20.01567 2S -1.07605 -0.87323 2P* -0.44837 -0.26551 2P -0.44771 -0.26492 11 350 11 8.73E-06 1.510725E+00 -9.102376E-01 -9.102297E-01 1.67E-05 4.73E-06 6.341808E-01 6.341760E-01 1S -20.07524 -20.01563 2S -1.07605 -0.87322 2P* -0.44836 -0.26550 2P -0.44770 -0.26491 12 350 12 4.70E-06 1.183894E+00 -1.455723E+00 -1.455730E+00 5.14E-06 1.21E-06 6.580339E-01 6.580327E-01 1S -20.07525 -20.01564 2S -1.07605 -0.87323 2P* -0.44837 -0.26550 2P -0.44770 -0.26491 13 350 13 1.81E-06 2.029305E+00 -4.950862E-01 -4.950853E-01 4.47E-07 4.95E-07 6.439329E-01 6.439324E-01 1S -20.07524 -20.01563 2S -1.07605 -0.87323 2P* -0.44837 -0.26550 2P -0.44770 -0.26491 C RHFS FOR SPIN 1 R-MT= 2.22000 R*V= -1.80808 V= -0.81445 FOR SPIN 2 R-MT= 2.22000 R*V= -1.47055 V= -0.66241 C RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -2.0075244E+01 2.6318792E-02 9.9587476E-02 2.7100422E-01 5.6429202E+00 1S 1.000 -2.0015633E+01 2.5968613E-02 9.9055907E-02 2.7037142E-01 5.6525404E+00 2S 1.000 -1.0760500E+00 1.6654216E+01 2.9211570E+00 1.5552237E+00 9.2995628E-01 2S 1.000 -8.7322547E-01 2.0028189E+01 3.1471732E+00 1.6070048E+00 9.0344609E-01 2P* 1.000 -4.4836640E-01 3.9361270E+01 3.9679393E+00 1.7453926E+00 7.8426971E-01 2P* 0.000 -2.6550360E-01 6.7467415E+01 4.9757312E+00 1.9273623E+00 7.3321309E-01 2P 1.000 -4.4770323E-01 3.9474130E+01 3.9736411E+00 1.7466708E+00 7.8358562E-01 1.7686110E+00 2P 0.000 -2.6491346E-01 6.7757107E+01 4.9851485E+00 1.9291608E+00 7.3246006E-01 1.5718758E+00 TOTAL CHARGE FOR SPIN 1 : 4.00000000000026 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 3.34290356381220 TOTAL CHARGE FOR SPIN 2 : 2.00000000000026 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 1.82115214432896 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): -75.620804 SUM OF EI:-4.2936222E+01 NUC:-1.7636062E+02 COUL:-1.0520348E+02 V-XC SPIN 1:-7.7427301E+00 E-XC SPIN 1:-6.0492770E+00 V-XC SPIN 2:-5.4288877E+00 E-XC SPIN 2:-4.2283514E+00 C RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000