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 0.0010/95 AND INCREMENT 0.0158 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= 19 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 903 RADIAL MESH POINTS REACH UP TO 16.0215797675469 A.U. Am RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 8.16E-01 3.235515E+00 -5.616225E-01 -3.092001E-01 1.05E+00 -1.00E+00 0.000000E+00 1.002640E+00 1S -9261.78606 -9261.78606 2S -1769.10322 -1769.10322 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 4.11E-01 3.614891E+00 -3.910350E-01 -2.771343E-01 6.17E-01 1.30E-01 6.104794E-01 4.799944E-01 1S -9240.83318 -9240.83315 2S -1756.31337 -1756.31163 2P* -1699.85374 -1699.85269 2P -1365.62239 -1365.62056 3S -450.05170 -450.03348 3P* -423.39096 -423.37479 3P -345.54083 -345.52106 3D* -302.76725 -302.75249 3D -287.12285 -287.10707 4S -118.09845 -118.08668 4P* -105.76988 -105.75745 4P -84.91018 -84.89959 4D* -65.14241 -65.13001 4D -61.29506 -61.28273 5S -26.70855 -26.64655 5P* -21.74056 -21.67479 5P -16.60570 -16.52682 4F* -35.09747 -35.07926 4F -34.05672 -34.03847 5D* -9.28295 -9.19782 5D -8.51693 -8.42971 6S -4.26298 -4.18810 6P* -2.79100 -2.72433 6P -1.94795 -1.89339 5F* -0.74449 -0.66345 5F -0.65165 -0.57186 6D* -0.40184 -0.37377 7S -0.51504 -0.49979 3 350 3 1.42E-01 3.731238E+00 -3.064096E-01 -2.682327E-01 4.79E-01 3.98E-02 5.302676E-01 4.904220E-01 1S -9216.93091 -9216.93098 2S -1745.59391 -1745.59149 2P* -1685.62417 -1685.62281 2P -1354.29010 -1354.28752 3S -445.79312 -445.76341 3P* -418.42285 -418.39645 3P -341.31608 -341.28373 3D* -298.51058 -298.48651 3D -283.11168 -283.08593 4S -116.09825 -116.07870 4P* -103.60749 -103.58692 4P -83.09797 -83.08072 4D* -63.37145 -63.35123 4D -59.62501 -59.60499 5S -26.13350 -26.03182 5P* -21.15869 -21.04984 5P -16.13876 -16.00605 4F* -33.55363 -33.52382 4F -32.54691 -32.51703 5D* -8.89088 -8.74516 5D -8.14823 -7.99828 6S -4.05112 -3.91076 6P* -2.59237 -2.46470 6P -1.77690 -1.66731 5F* -0.52860 -0.38296 5F -0.44181 -0.29805 6D* -0.27744 -0.20971 7S -0.40621 -0.35868 4 350 4 4.24E-02 2.212338E+00 -9.927796E-01 -9.524070E-01 3.34E-01 -1.86E-02 1.400772E-01 1.586922E-01 1S -9209.79335 -9209.79348 2S -1742.05460 -1742.05182 2P* -1681.02121 -1681.01970 2P -1350.55993 -1350.55696 3S -444.64380 -444.60790 3P* -417.05086 -417.01896 3P -340.18746 -340.14829 3D* -297.31258 -297.28350 3D -282.00628 -281.97514 4S -115.66784 -115.64382 4P* -103.12969 -103.10449 4P -82.72838 -82.70761 4D* -63.00748 -62.98311 4D -59.29458 -59.27056 5S -26.15241 -26.03099 5P* -21.17182 -21.04115 5P -16.16961 -16.00844 4F* -33.29318 -33.25720 4F -32.29676 -32.26074 5D* -8.92633 -8.74739 5D -8.18490 -8.00016 6S -4.04787 -3.86291 6P* -2.57891 -2.40737 6P -1.75365 -1.60210 5F* -0.55169 -0.36306 5F -0.46209 -0.27503 6D* -0.23349 -0.13967 7S -0.35644 -0.29538 5 350 5 2.30E-02 4.038751E+00 -2.424773E-01 -2.481912E-01 2.83E-01 4.00E-02 5.720161E-01 5.320328E-01 1S -9209.15890 -9209.15907 2S -1741.19982 -1741.19672 2P* -1680.12581 -1680.12415 2P -1349.67850 -1349.67516 3S -444.24786 -444.20400 3P* -416.61429 -416.57545 3P -339.81019 -339.76204 3D* -296.83329 -296.79790 3D -281.55172 -281.51375 4S -115.43038 -115.39905 4P* -102.88802 -102.85531 4P -82.52030 -82.49384 4D* -62.79005 -62.75921 4D -59.08826 -59.05810 5S -26.15696 -26.01725 5P* -21.17696 -21.02667 5P -16.17613 -15.99078 4F* -33.11605 -33.07123 4F -32.12375 -32.07894 5D* -8.92917 -8.72298 5D -8.18602 -7.97293 6S -4.02331 -3.79674 6P* -2.54889 -2.33611 6P -1.71747 -1.52862 5F* -0.54047 -0.31639 5F -0.44923 -0.22679 6D* -0.19827 -0.10021 7S -0.33295 -0.27815 6 350 6 1.23E-02 3.447139E+00 -3.191898E-01 -3.231787E-01 1.00E-01 -6.41E-03 2.402392E-01 2.466462E-01 1S -9209.29057 -9209.29077 2S -1741.17852 -1741.17542 2P* -1680.13887 -1680.13723 2P -1349.65846 -1349.65508 3S -444.18673 -444.13965 3P* -416.55013 -416.50851 3P -339.75489 -339.70316 3D* -296.75642 -296.71857 3D -281.47573 -281.43508 4S -115.40134 -115.36831 4P* -102.85949 -102.82497 4P -82.49953 -82.47190 4D* -62.76708 -62.73466 4D -59.06696 -59.03532 5S -26.17703 -26.02244 5P* -21.19702 -21.02986 5P -16.19439 -15.98547 4F* -33.09385 -33.04612 4F -32.10267 -32.05495 5D* -8.94333 -8.70854 5D -8.19865 -7.95535 6S -4.01923 -3.76688 6P* -2.54643 -2.31604 6P -1.71846 -1.52265 5F* -0.54413 -0.29316 5F -0.45251 -0.20409 6D* -0.20476 -0.10673 7S -0.33927 -0.28209 7 350 7 1.85E-03 1.858593E+00 -1.628129E+00 -1.625123E+00 7.00E-02 3.48E-03 1.445521E-01 1.410740E-01 1S -9209.41031 -9209.41046 2S -1741.20234 -1741.19929 2P* -1680.18463 -1680.18302 2P -1349.68524 -1349.68191 3S -444.18163 -444.13373 3P* -416.54792 -416.50560 3P -339.75178 -339.69916 3D* -296.74861 -296.71019 3D -281.46741 -281.42614 4S -115.40309 -115.36991 4P* -102.86222 -102.82752 4P -82.50302 -82.47533 4D* -62.76999 -62.73746 4D -59.07006 -59.03833 5S -26.19080 -26.03349 5P* -21.21116 -21.04095 5P -16.20848 -15.99546 4F* -33.09571 -33.04754 4F -32.10480 -32.05665 5D* -8.95602 -8.71710 5D -8.21084 -7.96340 6S -4.02207 -3.77147 6P* -2.54927 -2.32171 6P -1.72185 -1.52998 5F* -0.55113 -0.29925 5F -0.45924 -0.21016 6D* -0.20972 -0.11420 7S -0.34432 -0.28835 8 350 8 1.25E-03 3.975285E+00 -2.557208E-01 -2.560406E-01 1.41E-02 1.10E-03 5.122383E-01 5.111420E-01 1S -9209.40049 -9209.40065 2S -1741.20494 -1741.20201 2P* -1680.18620 -1680.18466 2P -1349.68718 -1349.68395 3S -444.17151 -444.12318 3P* -416.53681 -416.49416 3P -339.74252 -339.68946 3D* -296.73903 -296.70037 3D -281.45762 -281.41607 4S -115.39836 -115.36512 4P* -102.85751 -102.82275 4P -82.49819 -82.47046 4D* -62.76575 -62.73318 4D -59.06565 -59.03389 5S -26.18579 -26.02846 5P* -21.20632 -21.03603 5P -16.20417 -15.99086 4F* -33.09093 -33.04260 4F -32.10007 -32.05177 5D* -8.95247 -8.71301 5D -8.20747 -7.95941 6S -4.02033 -3.76865 6P* -2.54731 -2.31909 6P -1.71959 -1.52767 5F* -0.54883 -0.29618 5F -0.45700 -0.20719 6D* -0.20837 -0.11332 7S -0.34392 -0.28797 9 350 9 5.77E-04 3.975285E+00 -2.558407E-01 -2.559886E-01 3.48E-03 -3.04E-04 5.309604E-01 5.312642E-01 1S -9209.40513 -9209.40528 2S -1741.21366 -1741.21090 2P* -1680.19515 -1680.19375 2P -1349.69587 -1349.69279 3S -444.17556 -444.12725 3P* -416.54073 -416.49807 3P -339.74609 -339.69301 3D* -296.74298 -296.70432 3D -281.46134 -281.41979 4S -115.39973 -115.36646 4P* -102.85872 -102.82392 4P -82.49941 -82.47168 4D* -62.76684 -62.73425 4D -59.06670 -59.03492 5S -26.18647 -26.02888 5P* -21.20702 -21.03640 5P -16.20514 -15.99129 4F* -33.09176 -33.04338 4F -32.10087 -32.05252 5D* -8.95351 -8.71341 5D -8.20856 -7.95982 6S -4.02120 -3.76935 6P* -2.54805 -2.31981 6P -1.72019 -1.52840 5F* -0.54981 -0.29671 5F -0.45797 -0.20772 6D* -0.20874 -0.11371 7S -0.34421 -0.28822 10 350 10 2.25E-04 3.975285E+00 -2.559327E-01 -2.559903E-01 1.69E-03 1.16E-04 9.064639E-01 9.063483E-01 1S -9209.40557 -9209.40572 2S -1741.21433 -1741.21147 2P* -1680.19547 -1680.19400 2P -1349.69643 -1349.69326 3S -444.17569 -444.12732 3P* -416.54098 -416.49828 3P -339.74611 -339.69297 3D* -296.74344 -296.70474 3D -281.46175 -281.42015 4S -115.39953 -115.36624 4P* -102.85853 -102.82370 4P -82.49919 -82.47145 4D* -62.76664 -62.73404 4D -59.06650 -59.03471 5S -26.18629 -26.02843 5P* -21.20690 -21.03594 5P -16.20524 -15.99082 4F* -33.09145 -33.04303 4F -32.10056 -32.05217 5D* -8.95374 -8.71297 5D -8.20884 -7.95939 6S -4.02144 -3.76935 6P* -2.54820 -2.31990 6P -1.72024 -1.52859 5F* -0.55011 -0.29654 5F -0.45827 -0.20758 6D* -0.20882 -0.11390 7S -0.34437 -0.28837 11 350 11 3.28E-05 2.394670E+00 -8.405892E-01 -8.406168E-01 1.29E-03 1.05E-04 8.879431E-01 8.878383E-01 1S -9209.40621 -9209.40635 2S -1741.21537 -1741.21246 2P* -1680.19630 -1680.19478 2P -1349.69738 -1349.69417 3S -444.17557 -444.12712 3P* -416.54099 -416.49822 3P -339.74589 -339.69265 3D* -296.74366 -296.70488 3D -281.46190 -281.42022 4S -115.39920 -115.36587 4P* -102.85819 -102.82333 4P -82.49881 -82.47106 4D* -62.76628 -62.73365 4D -59.06612 -59.03432 5S -26.18582 -26.02780 5P* -21.20649 -21.03533 5P -16.20507 -15.99032 4F* -33.09092 -33.04244 4F -32.10002 -32.05158 5D* -8.95370 -8.71251 5D -8.20885 -7.95896 6S -4.02146 -3.76926 6P* -2.54817 -2.31992 6P -1.72016 -1.52871 5F* -0.55019 -0.29635 5F -0.45835 -0.20741 6D* -0.20883 -0.11405 7S -0.34446 -0.28846 12 350 12 3.85E-05 3.975285E+00 -2.559936E-01 -2.559837E-01 4.62E-04 -4.57E-05 5.186967E-01 5.187424E-01 1S -9209.40677 -9209.40691 2S -1741.21587 -1741.21295 2P* -1680.19681 -1680.19528 2P -1349.69788 -1349.69466 3S -444.17594 -444.12751 3P* -416.54138 -416.49863 3P -339.74625 -339.69304 3D* -296.74406 -296.70531 3D -281.46229 -281.42064 4S -115.39947 -115.36615 4P* -102.85846 -102.82361 4P -82.49908 -82.47134 4D* -62.76656 -62.73394 4D -59.06640 -59.03460 5S -26.18602 -26.02801 5P* -21.20669 -21.03553 5P -16.20525 -15.99049 4F* -33.09118 -33.04272 4F -32.10029 -32.05185 5D* -8.95388 -8.71266 5D -8.20903 -7.95910 6S -4.02158 -3.76935 6P* -2.54827 -2.32000 6P -1.72023 -1.52879 5F* -0.55033 -0.29645 5F -0.45848 -0.20750 6D* -0.20887 -0.11408 7S -0.34448 -0.28847 13 350 13 7.99E-06 3.975285E+00 -2.559899E-01 -2.559878E-01 2.96E-04 1.55E-05 5.116562E-01 5.116408E-01 1S -9209.40654 -9209.40669 2S -1741.21566 -1741.21275 2P* -1680.19660 -1680.19507 2P -1349.69768 -1349.69446 3S -444.17582 -444.12738 3P* -416.54125 -416.49849 3P -339.74613 -339.69291 3D* -296.74392 -296.70516 3D -281.46216 -281.42049 4S -115.39939 -115.36607 4P* -102.85838 -102.82352 4P -82.49900 -82.47126 4D* -62.76648 -62.73385 4D -59.06632 -59.03452 5S -26.18595 -26.02794 5P* -21.20662 -21.03546 5P -16.20518 -15.99042 4F* -33.09111 -33.04264 4F -32.10021 -32.05177 5D* -8.95381 -8.71258 5D -8.20896 -7.95903 6S -4.02153 -3.76929 6P* -2.54822 -2.31995 6P -1.72019 -1.52875 5F* -0.55027 -0.29639 5F -0.45842 -0.20744 6D* -0.20885 -0.11407 7S -0.34447 -0.28846 14 350 14 4.00E-06 1.192826E+00 -4.837693E+00 -4.837674E+00 3.90E-05 1.81E-06 5.371315E-01 5.371297E-01 1S -9209.40654 -9209.40669 2S -1741.21561 -1741.21269 2P* -1680.19654 -1680.19502 2P -1349.69762 -1349.69441 3S -444.17580 -444.12736 3P* -416.54123 -416.49847 3P -339.74612 -339.69289 3D* -296.74390 -296.70513 3D -281.46214 -281.42047 4S -115.39940 -115.36608 4P* -102.85839 -102.82353 4P -82.49901 -82.47126 4D* -62.76648 -62.73386 4D -59.06632 -59.03452 5S -26.18595 -26.02794 5P* -21.20662 -21.03546 5P -16.20518 -15.99042 4F* -33.09112 -33.04265 4F -32.10022 -32.05178 5D* -8.95381 -8.71258 5D -8.20895 -7.95902 6S -4.02152 -3.76928 6P* -2.54822 -2.31994 6P -1.72019 -1.52875 5F* -0.55026 -0.29638 5F -0.45842 -0.20743 6D* -0.20884 -0.11406 7S -0.34447 -0.28846 15 350 15 1.19E-06 1.353966E+00 -3.654384E+00 -3.654389E+00 3.56E-05 1.45E-06 9.053903E-01 9.053889E-01 1S -9209.40638 -9209.40652 2S -1741.21553 -1741.21261 2P* -1680.19645 -1680.19493 2P -1349.69754 -1349.69433 3S -444.17578 -444.12733 3P* -416.54120 -416.49843 3P -339.74610 -339.69287 3D* -296.74387 -296.70510 3D -281.46211 -281.42044 4S -115.39940 -115.36608 4P* -102.85840 -102.82353 4P -82.49901 -82.47127 4D* -62.76649 -62.73386 4D -59.06633 -59.03452 5S -26.18595 -26.02794 5P* -21.20662 -21.03546 5P -16.20518 -15.99041 4F* -33.09112 -33.04265 4F -32.10023 -32.05178 5D* -8.95381 -8.71258 5D -8.20895 -7.95902 6S -4.02152 -3.76927 6P* -2.54821 -2.31993 6P -1.72018 -1.52874 5F* -0.55026 -0.29637 5F -0.45842 -0.20743 6D* -0.20884 -0.11406 7S -0.34447 -0.28846 16 350 16 7.15E-07 1.353966E+00 -3.654386E+00 -3.654389E+00 6.75E-07 -1.18E-07 4.785421E-01 4.785423E-01 1S -9209.40638 -9209.40652 2S -1741.21553 -1741.21261 2P* -1680.19645 -1680.19493 2P -1349.69754 -1349.69433 3S -444.17578 -444.12733 3P* -416.54120 -416.49843 3P -339.74610 -339.69287 3D* -296.74387 -296.70510 3D -281.46211 -281.42044 4S -115.39941 -115.36608 4P* -102.85840 -102.82354 4P -82.49901 -82.47127 4D* -62.76649 -62.73386 4D -59.06633 -59.03453 5S -26.18596 -26.02794 5P* -21.20662 -21.03546 5P -16.20518 -15.99042 4F* -33.09113 -33.04265 4F -32.10023 -32.05178 5D* -8.95381 -8.71258 5D -8.20895 -7.95902 6S -4.02152 -3.76927 6P* -2.54821 -2.31993 6P -1.72018 -1.52874 5F* -0.55026 -0.29637 5F -0.45842 -0.20743 6D* -0.20884 -0.11406 7S -0.34447 -0.28846 17 350 17 1.59E-07 1.744492E+00 -1.914980E+00 -1.914981E+00 2.31E-06 -1.01E-07 2.235912E-01 2.235913E-01 1S -9209.40638 -9209.40652 2S -1741.21553 -1741.21261 2P* -1680.19645 -1680.19493 2P -1349.69754 -1349.69433 3S -444.17578 -444.12733 3P* -416.54120 -416.49843 3P -339.74610 -339.69287 3D* -296.74387 -296.70510 3D -281.46211 -281.42044 4S -115.39940 -115.36608 4P* -102.85840 -102.82353 4P -82.49901 -82.47127 4D* -62.76649 -62.73386 4D -59.06633 -59.03452 5S -26.18595 -26.02794 5P* -21.20662 -21.03546 5P -16.20518 -15.99042 4F* -33.09113 -33.04265 4F -32.10023 -32.05178 5D* -8.95381 -8.71258 5D -8.20895 -7.95902 6S -4.02152 -3.76927 6P* -2.54821 -2.31993 6P -1.72018 -1.52874 5F* -0.55026 -0.29637 5F -0.45842 -0.20743 6D* -0.20884 -0.11406 7S -0.34447 -0.28846 18 350 18 5.32E-08 1.858593E+00 -1.625845E+00 -1.625845E+00 1.31E-06 -7.71E-08 5.736982E-01 5.736983E-01 1S -9209.40638 -9209.40652 2S -1741.21553 -1741.21261 2P* -1680.19645 -1680.19493 2P -1349.69754 -1349.69433 3S -444.17578 -444.12733 3P* -416.54120 -416.49843 3P -339.74610 -339.69287 3D* -296.74387 -296.70510 3D -281.46211 -281.42044 4S -115.39940 -115.36608 4P* -102.85840 -102.82353 4P -82.49901 -82.47127 4D* -62.76649 -62.73386 4D -59.06633 -59.03452 5S -26.18595 -26.02794 5P* -21.20662 -21.03546 5P -16.20518 -15.99042 4F* -33.09113 -33.04265 4F -32.10023 -32.05178 5D* -8.95381 -8.71258 5D -8.20895 -7.95902 6S -4.02152 -3.76927 6P* -2.54821 -2.31993 6P -1.72018 -1.52874 5F* -0.55026 -0.29637 5F -0.45842 -0.20743 6D* -0.20884 -0.11406 7S -0.34447 -0.28846 19 350 19 2.10E-08 2.942188E+00 -5.004357E-01 -5.004356E-01 1.06E-07 1.30E-08 5.736983E-01 5.736983E-01 1S -9209.40638 -9209.40652 2S -1741.21553 -1741.21261 2P* -1680.19645 -1680.19493 2P -1349.69754 -1349.69433 3S -444.17578 -444.12733 3P* -416.54120 -416.49843 3P -339.74610 -339.69287 3D* -296.74387 -296.70510 3D -281.46211 -281.42044 4S -115.39940 -115.36608 4P* -102.85840 -102.82353 4P -82.49901 -82.47127 4D* -62.76649 -62.73386 4D -59.06633 -59.03452 5S -26.18595 -26.02794 5P* -21.20662 -21.03546 5P -16.20518 -15.99042 4F* -33.09113 -33.04265 4F -32.10023 -32.05178 5D* -8.95381 -8.71258 5D -8.20895 -7.95902 6S -4.02152 -3.76927 6P* -2.54821 -2.31993 6P -1.72018 -1.52874 5F* -0.55026 -0.29637 5F -0.45842 -0.20743 6D* -0.20884 -0.11406 7S -0.34447 -0.28846 Am RHFS FOR SPIN 1 R-MT= 2.32000 R*V= -4.23544 V= -1.82562 FOR SPIN 2 R-MT= 2.32000 R*V= -3.94714 V= -1.70135 Am RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -9.2094064E+03 1.6427128E-07 2.3827869E-04 1.2990663E-02 1.3065247E+02 1S 1.000 -9.2094065E+03 1.6427127E-07 2.3827869E-04 1.2990663E-02 1.3065247E+02 2S 1.000 -1.7412155E+03 2.1936472E-05 3.4933479E-03 5.3722670E-02 3.3238305E+01 2S 1.000 -1.7412126E+03 2.1936012E-05 3.4933211E-03 5.3722491E-02 3.3238409E+01 2P* 1.000 -1.6801965E+03 1.2443805E-05 2.3916402E-03 4.3326565E-02 3.3092584E+01 2P* 1.000 -1.6801949E+03 1.2443550E-05 2.3916232E-03 4.3326439E-02 3.3092648E+01 2P 2.000 -1.3496975E+03 2.4847744E-05 3.5536219E-03 5.3984392E-02 2.3650320E+01 3.9715791E+04 2P 2.000 -1.3496943E+03 2.4846840E-05 3.5535754E-03 5.3984098E-02 2.3650408E+01 3.9716085E+04 3S 1.000 -4.4417578E+02 7.7981086E-04 2.2635069E-02 1.4011430E-01 1.2033958E+01 3S 1.000 -4.4412733E+02 7.7970525E-04 2.2633310E-02 1.4010844E-01 1.2034731E+01 3P* 1.000 -4.1654120E+02 6.5824209E-04 2.0278085E-02 1.3141831E-01 1.1916333E+01 3P* 1.000 -4.1649843E+02 6.5812891E-04 2.0276149E-02 1.3141166E-01 1.1917121E+01 3P 2.000 -3.3974610E+02 1.0883270E-03 2.6364900E-02 1.5054698E-01 9.4139992E+00 9.9880253E+03 3P 2.000 -3.3969287E+02 1.0882075E-03 2.6362903E-02 1.5054043E-01 9.4145603E+00 9.9894036E+03 3D* 2.000 -2.9674387E+02 6.8282514E-04 1.9697294E-02 1.2954865E-01 9.3190096E+00 1.7838485E+03 3D* 2.000 -2.9670510E+02 6.8266148E-04 1.9694612E-02 1.2953966E-01 9.3196256E+00 1.7841542E+03 3D 3.000 -2.8146211E+02 7.8687784E-04 2.1305534E-02 1.3513795E-01 8.8325732E+00 1.3464283E+03 3D 3.000 -2.8142044E+02 7.8670552E-04 2.1302766E-02 1.3512885E-01 8.8331525E+00 1.3466584E+03 4S 1.000 -1.1539940E+02 1.5574085E-02 1.0425745E-01 3.0365080E-01 5.1602704E+00 4S 1.000 -1.1536608E+02 1.5574599E-02 1.0426825E-01 3.0367305E-01 5.1593462E+00 4P* 1.000 -1.0285840E+02 1.5745852E-02 1.0362655E-01 3.0149660E-01 5.0426799E+00 4P* 1.000 -1.0282353E+02 1.5745612E-02 1.0363706E-01 3.0151990E-01 5.0417346E+00 4P 2.000 -8.2499011E+01 2.4776381E-02 1.3047189E-01 3.3889374E-01 4.1820132E+00 2.6829549E+03 4P 2.000 -8.2471267E+01 2.4757327E-02 1.3044658E-01 3.3887492E-01 4.1818188E+00 2.6824180E+03 4D* 2.000 -6.2766488E+01 2.5496746E-02 1.2874079E-01 3.3425176E-01 4.0061154E+00 4.5291113E+02 4D* 2.000 -6.2733859E+01 2.5464730E-02 1.2869934E-01 3.3422014E-01 4.0059281E+00 4.5279060E+02 4D 3.000 -5.9066326E+01 2.8834457E-02 1.3712465E-01 3.4526363E-01 3.8347550E+00 3.3222896E+02 4D 3.000 -5.9034524E+01 2.8786889E-02 1.3705841E-01 3.4520560E-01 3.8348316E+00 3.3218320E+02 5S 1.000 -2.6185955E+01 2.7038751E-01 4.3948008E-01 6.2687218E-01 2.3099528E+00 5S 1.000 -2.6027944E+01 2.6786356E-01 4.3749445E-01 6.2544292E-01 2.3171986E+00 5P* 1.000 -2.1206619E+01 3.2045783E-01 4.7432928E-01 6.4981918E-01 2.1953981E+00 5P* 1.000 -2.1035460E+01 3.1699179E-01 4.7181232E-01 6.4807043E-01 2.2033735E+00 5P 2.000 -1.6205177E+01 5.0924953E-01 5.9754607E-01 7.2963065E-01 1.8726299E+00 6.5613116E+02 5P 2.000 -1.5990415E+01 5.0384108E-01 5.9422607E-01 7.2752248E-01 1.8798604E+00 6.6217961E+02 4F* 3.000 -3.3091126E+01 2.9061359E-02 1.2827821E-01 3.3141827E-01 3.5807356E+00 8.3707073E+01 4F* 3.000 -3.3042649E+01 2.8958636E-02 1.2815704E-01 3.3131680E-01 3.5810286E+00 8.3705288E+01 4F 4.000 -3.2100229E+01 3.0830299E-02 1.3230846E-01 3.3677639E-01 3.5164391E+00 7.8000107E+01 4F 4.000 -3.2051784E+01 3.0710799E-02 1.3216627E-01 3.3665506E-01 3.5168457E+00 7.8002798E+01 5D* 2.000 -8.9538059E+00 8.3009035E-01 7.4281332E-01 8.0882768E-01 1.6525195E+00 9.2922739E+01 5D* 2.000 -8.7125763E+00 8.2188138E-01 7.3830395E-01 8.0613331E-01 1.6601292E+00 9.4015102E+01 5D 3.000 -8.2089534E+00 9.5181520E-01 7.9460289E-01 8.3654522E-01 1.5867849E+00 6.7094554E+01 5D 3.000 -7.9590162E+00 9.4424450E-01 7.9032502E-01 8.3400019E-01 1.5936630E+00 6.7851673E+01 6S 1.000 -4.0215154E+00 6.3670756E+00 2.1053168E+00 1.3726731E+00 9.7739000E-01 6S 1.000 -3.7692725E+00 6.6075860E+00 2.1386464E+00 1.3829228E+00 9.6860758E-01 6P* 1.000 -2.5482133E+00 1.0331848E+01 2.6331050E+00 1.5299384E+00 8.6682205E-01 6P* 1.000 -2.3199345E+00 1.1010628E+01 2.7045126E+00 1.5493072E+00 8.5421647E-01 6P 2.000 -1.7201825E+00 1.9383860E+01 3.5725468E+00 1.7796009E+00 7.2718864E-01 1.0261581E+02 6P 2.000 -1.5287415E+00 2.1305883E+01 3.7176676E+00 1.8131371E+00 7.1223730E-01 9.7111315E+01 5F* 3.000 -5.5026010E-01 8.5417338E+00 1.9443704E+00 1.2562313E+00 1.0657384E+00 8.2052117E+00 5F* 0.000 -2.9637231E-01 1.2150243E+01 2.1498103E+00 1.3027082E+00 1.0458113E+00 7.9847127E+00 5F 3.000 -4.5841573E-01 1.0191056E+01 2.0860920E+00 1.2966698E+00 1.0354206E+00 7.4090459E+00 5F 0.000 -2.0742621E-01 1.6311682E+01 2.3813916E+00 1.3597795E+00 1.0099240E+00 7.1334153E+00 6D* 1.000 -2.0884134E-01 2.2016170E+02 1.0486965E+01 2.9532556E+00 4.4237749E-01 5.8788592E+00 6D* 0.000 -1.1406265E-01 4.4542762E+02 1.4202929E+01 3.3864014E+00 3.9298764E-01 4.3873392E+00 7S 1.000 -3.4446712E-01 4.1963420E+02 1.6409174E+01 3.8082511E+00 3.2986120E-01 7S 1.000 -2.8845752E-01 5.3780116E+02 1.8421394E+01 4.0282183E+00 3.1057466E-01 TOTAL CHARGE FOR SPIN 1 : 51.0000000038588 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 48.6371665706161 TOTAL CHARGE FOR SPIN 2 : 44.0000000038632 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 42.5860190281231 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: 78.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 77.997466 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.002534 TOTAL ENERGY (RYD): -61027.416888 SUM OF EI:-3.8708591E+04 NUC:-1.5899394E+05 COUL:-1.1371970E+05 V-XC SPIN 1:-6.7101114E+02 E-XC SPIN 1:-5.0934004E+02 V-XC SPIN 2:-6.4958308E+02 E-XC SPIN 2:-4.9295713E+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 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= 19 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 943 RADIAL MESH POINTS REACH UP TO 16.1165459468266 A.U. O RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.07E+00 1.399320E+00 -1.490843E+00 -7.201290E-01 7.61E-01 -1.00E+00 0.000000E+00 1.001235E+00 1S -37.57874 -37.57874 2S -2.96945 -2.96945 2P* -1.91508 -1.91508 2P -1.91200 -1.91200 2 350 2 6.93E-01 1.472410E+00 -1.151168E+00 -6.797746E-01 2.83E-01 -4.07E-02 2.433122E-01 2.840275E-01 1S -37.40308 -37.37312 2S -2.51664 -2.44493 2P* -1.44561 -1.37365 2P -1.44273 -1.37084 3 350 3 8.43E-02 1.529722E+00 -7.137444E-01 -6.582381E-01 5.44E-01 -4.95E-02 1.594888E-01 2.089958E-01 1S -37.56597 -37.49356 2S -1.91873 -1.70553 2P* -0.83335 -0.62709 2P -0.83053 -0.62446 4 350 4 3.07E-02 1.569163E+00 -6.258149E-01 -6.456319E-01 2.17E-01 2.69E-02 7.963593E-01 7.695013E-01 1S -37.58876 -37.49851 2S -1.80393 -1.56740 2P* -0.71637 -0.49131 2P -0.71363 -0.48885 5 350 5 4.26E-03 2.481260E+00 -2.081967E-01 -2.124577E-01 5.95E-02 5.59E-03 2.226235E-01 2.170365E-01 1S -37.67141 -37.58079 2S -1.83375 -1.60033 2P* -0.74349 -0.52044 2P -0.74072 -0.51795 6 350 6 1.93E-03 2.481260E+00 -2.102710E-01 -2.121968E-01 6.04E-03 -6.76E-04 8.004102E-01 8.010858E-01 1S -37.68763 -37.59552 2S -1.83840 -1.60390 2P* -0.74762 -0.52357 2P -0.74485 -0.52107 7 350 7 4.03E-04 1.715392E+00 -5.837892E-01 -5.835537E-01 1.79E-03 -2.85E-04 8.131577E-01 8.134424E-01 1S -37.69561 -37.60239 2S -1.84004 -1.60446 2P* -0.74896 -0.52400 2P -0.74618 -0.52150 8 350 8 4.05E-04 1.715392E+00 -5.837009E-01 -5.834646E-01 6.66E-04 1.75E-04 7.415888E-01 7.414143E-01 1S -37.69683 -37.60310 2S -1.84066 -1.60431 2P* -0.74945 -0.52381 2P -0.74668 -0.52131 9 350 9 2.15E-04 1.715392E+00 -5.836123E-01 -5.834867E-01 1.04E-03 2.67E-04 7.067210E-01 7.064537E-01 1S -37.69630 -37.60169 2S -1.84066 -1.60386 2P* -0.74942 -0.52326 2P -0.74665 -0.52077 10 350 10 7.89E-05 1.672275E+00 -6.184204E-01 -6.183716E-01 1.13E-04 3.56E-05 8.126952E-01 8.126596E-01 1S -37.69642 -37.60193 2S -1.84075 -1.60376 2P* -0.74949 -0.52320 2P -0.74672 -0.52071 11 350 11 3.32E-05 1.472410E+00 -8.246941E-01 -8.246667E-01 1.28E-04 4.66E-05 8.024206E-01 8.023740E-01 1S -37.69641 -37.60194 2S -1.84083 -1.60366 2P* -0.74956 -0.52314 2P -0.74679 -0.52065 12 350 12 1.50E-05 1.417245E+00 -8.984718E-01 -8.984583E-01 4.49E-05 1.31E-05 7.883236E-01 7.883105E-01 1S -37.69640 -37.60192 2S -1.84085 -1.60364 2P* -0.74958 -0.52311 2P -0.74680 -0.52062 13 350 13 4.19E-06 1.569163E+00 -6.384806E-01 -6.384833E-01 3.55E-05 1.00E-05 7.267416E-01 7.267316E-01 1S -37.69638 -37.60188 2S -1.84085 -1.60362 2P* -0.74957 -0.52310 2P -0.74680 -0.52060 14 350 14 1.46E-06 1.569163E+00 -6.384816E-01 -6.384825E-01 6.63E-06 -8.02E-07 7.788823E-01 7.788831E-01 1S -37.69639 -37.60189 2S -1.84085 -1.60362 2P* -0.74957 -0.52310 2P -0.74680 -0.52061 15 350 15 9.13E-07 1.715392E+00 -5.834597E-01 -5.834591E-01 1.16E-06 -2.81E-07 7.929020E-01 7.929023E-01 1S -37.69639 -37.60188 2S -1.84085 -1.60362 2P* -0.74958 -0.52310 2P -0.74680 -0.52061 16 350 16 4.63E-07 1.609622E+00 -6.744140E-01 -6.744137E-01 2.58E-06 6.53E-07 7.456325E-01 7.456319E-01 1S -37.69639 -37.60188 2S -1.84085 -1.60362 2P* -0.74958 -0.52310 2P -0.74680 -0.52061 17 350 17 1.97E-07 1.296432E+00 -9.996634E-01 -9.996632E-01 5.62E-07 -1.69E-07 7.973281E-01 7.973283E-01 1S -37.69639 -37.60188 2S -1.84085 -1.60362 2P* -0.74958 -0.52310 2P -0.74680 -0.52061 18 350 18 9.69E-08 1.296432E+00 -9.996632E-01 -9.996633E-01 3.80E-07 8.22E-08 7.914008E-01 7.914007E-01 1S -37.69639 -37.60188 2S -1.84085 -1.60362 2P* -0.74958 -0.52310 2P -0.74680 -0.52061 O RHFS FOR SPIN 1 R-MT= 2.05000 R*V= -1.57900 V= -0.77024 FOR SPIN 2 R-MT= 2.05000 R*V= -1.38226 V= -0.67427 O RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -3.7696389E+01 7.7066596E-03 5.4172382E-02 2.0017555E-01 7.6129846E+00 1S 1.000 -3.7601880E+01 7.6090445E-03 5.3869503E-02 1.9967461E-01 7.6266247E+00 2S 1.000 -1.8408532E+00 4.8195064E+00 1.5552554E+00 1.1315365E+00 1.2919806E+00 2S 1.000 -1.6036194E+00 5.5665269E+00 1.6501252E+00 1.1620678E+00 1.2581987E+00 2P* 1.000 -7.4957541E-01 1.0489592E+01 1.9946972E+00 1.2287537E+00 1.1279362E+00 2P* 1.000 -5.2309657E-01 1.6630474E+01 2.4101792E+00 1.3341346E+00 1.0656320E+00 2P 2.000 -7.4680117E-01 1.0559388E+01 2.0012016E+00 1.2307595E+00 1.1258537E+00 5.2776121E+00 2P 0.000 -5.2060516E-01 1.6770232E+01 2.4198604E+00 1.3367591E+00 1.0634106E+00 4.7455743E+00 TOTAL CHARGE FOR SPIN 1 : 5.00000000000094 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 4.59149100833066 TOTAL CHARGE FOR SPIN 2 : 3.00000000000093 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 2.77539093585607 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): -149.612383 SUM OF EI:-8.1509016E+01 NUC:-3.5576103E+02 COUL:-2.0988494E+02 V-XC SPIN 1:-1.2378213E+01 E-XC SPIN 1:-9.5423713E+00 V-XC SPIN 2:-8.6160970E+00 E-XC SPIN 2:-6.6172636E+00 O RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000