WARNING: R0 for atom 1 Z= 96.00 too big Cm 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 0.0096/96 AND INCREMENT 0.0130 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.3040000E+03 1S 1.000 -2.3040000E+03 2S 1.000 -5.7600000E+02 2S 1.000 -5.7600000E+02 2P* 1.000 -5.7600000E+02 2P* 1.000 -5.7600000E+02 2P 2.000 -5.7600000E+02 2P 2.000 -5.7600000E+02 3S 1.000 -2.5600000E+02 3S 1.000 -2.5600000E+02 3P* 1.000 -2.5600000E+02 3P* 1.000 -2.5600000E+02 3P 2.000 -2.5600000E+02 3P 2.000 -2.5600000E+02 3D* 2.000 -2.5600000E+02 3D* 2.000 -2.5600000E+02 3D 3.000 -2.5600000E+02 3D 3.000 -2.5600000E+02 4S 1.000 -1.4400000E+02 4S 1.000 -1.4400000E+02 4P* 1.000 -1.4400000E+02 4P* 1.000 -1.4400000E+02 4P 2.000 -1.4400000E+02 4P 2.000 -1.4400000E+02 4D* 2.000 -1.4400000E+02 4D* 2.000 -1.4400000E+02 4D 3.000 -1.4400000E+02 4D 3.000 -1.4400000E+02 5S 1.000 -9.2160000E+01 5S 1.000 -9.2160000E+01 5P* 1.000 -9.2160000E+01 5P* 1.000 -9.2160000E+01 5P 2.000 -9.2160000E+01 5P 2.000 -9.2160000E+01 4F* 3.000 -1.4400000E+02 4F* 3.000 -1.4400000E+02 4F 4.000 -1.4400000E+02 4F 4.000 -1.4400000E+02 5D* 2.000 -9.2160000E+01 5D* 2.000 -9.2160000E+01 5D 3.000 -9.2160000E+01 5D 3.000 -9.2160000E+01 6S 1.000 -6.4000000E+01 6S 1.000 -6.4000000E+01 6P* 1.000 -6.4000000E+01 6P* 1.000 -6.4000000E+01 6P 2.000 -6.4000000E+01 6P 2.000 -6.4000000E+01 5F* 3.000 -9.2160000E+01 N 5F* 0.000 -9.2160000E+01 N 5F 4.000 -9.2160000E+01 N 5F 0.000 -9.2160000E+01 N 6D* 1.000 -6.4000000E+01 N 6D* 0.000 -6.4000000E+01 N 7S 1.000 -4.7020408E+01 N 7S 1.000 -4.7020408E+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 16.0596127223713 A.U. Cm RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 8.80E-01 3.091920E+00 -6.155711E-01 -3.273803E-01 1.06E+00 -1.00E+00 0.000000E+00 1.000810E+00 1S -9508.70382 -9508.70382 2S -1824.06930 -1824.06930 2P* -1768.88731 -1768.88731 2P -1414.14463 -1414.14463 3S -473.10724 -473.10724 3P* -446.50097 -446.50097 3P -363.31911 -363.31911 3D* -320.24219 -320.24219 3D -303.53169 -303.53169 4S -127.17829 -127.17829 4P* -114.69630 -114.69630 4P -91.99910 -91.99910 4D* -71.86768 -71.86768 4D -67.64751 -67.64751 5S -29.89885 -29.89885 5P* -24.74277 -24.74277 5P -18.98161 -18.98161 4F* -40.89819 -40.89819 4F -39.72467 -39.72467 5D* -11.28334 -11.28334 5D -10.40057 -10.40057 6S -5.27122 -5.27122 6P* -3.65393 -3.65393 6P -2.61172 -2.61172 5F* -1.87704 -1.87704 5F -1.74440 -1.74440 6D* -0.76921 -0.76921 7S -0.74899 -0.74899 2 350 2 4.37E-01 3.520200E+00 -4.087883E-01 -2.843922E-01 6.13E-01 1.42E-01 6.204928E-01 4.781702E-01 1S -9486.19531 -9486.19527 2S -1810.52539 -1810.52332 2P* -1752.97011 -1752.96887 2P -1400.29827 -1400.29606 3S -465.46022 -465.43764 3P* -438.25215 -438.23215 3P -355.87254 -355.84796 3D* -312.38497 -312.36665 3D -295.94004 -295.92042 4S -122.80545 -122.79091 4P* -110.18034 -110.16496 4P -87.99996 -87.98686 4D* -67.81453 -67.79922 4D -63.74200 -63.72679 5S -27.95841 -27.88332 5P* -22.83522 -22.75591 5P -17.32479 -17.22990 4F* -36.97825 -36.95578 4F -35.86772 -35.84521 5D* -9.78041 -9.67891 5D -8.95824 -8.85443 6S -4.47441 -4.38854 6P* -2.94214 -2.86618 6P -2.02998 -1.96909 5F* -0.87422 -0.77862 5F -0.76954 -0.67541 6D* -0.41957 -0.38909 7S -0.53317 -0.51711 3 350 3 1.44E-01 3.659899E+00 -3.132022E-01 -2.738420E-01 4.93E-01 5.10E-02 5.596947E-01 5.086834E-01 1S -9460.22424 -9460.22432 2S -1799.12638 -1799.12349 2P* -1737.84380 -1737.84220 2P -1388.37844 -1388.37530 3S -460.97745 -460.94054 3P* -433.01832 -432.98557 3P -351.45653 -351.41619 3D* -307.94718 -307.91722 3D -291.76716 -291.73505 4S -120.72543 -120.70120 4P* -107.92712 -107.90161 4P -86.12256 -86.10119 4D* -65.98140 -65.95637 4D -62.01597 -61.99117 5S -27.32846 -27.20478 5P* -22.19470 -22.06288 5P -16.80360 -16.64322 4F* -35.38180 -35.34490 4F -34.30723 -34.27027 5D* -9.33411 -9.15970 5D -8.53642 -8.35721 6S -4.21910 -4.05714 6P* -2.70308 -2.55668 6P -1.82552 -1.70198 5F* -0.60969 -0.43796 5F -0.51194 -0.34251 6D* -0.27545 -0.20232 7S -0.41197 -0.36212 4 350 4 4.26E-02 2.178274E+00 -1.006933E+00 -9.658251E-01 3.56E-01 -2.17E-02 1.527875E-01 1.745353E-01 1S -9452.47219 -9452.47233 2S -1795.33228 -1795.32898 2P* -1732.91642 -1732.91465 2P -1384.41733 -1384.41371 3S -459.76635 -459.72174 3P* -431.56906 -431.52947 3P -350.27839 -350.22952 3D* -306.69350 -306.65727 3D -290.61519 -290.57634 4S -120.29798 -120.26822 4P* -107.44857 -107.41730 4P -85.76094 -85.73519 4D* -65.62490 -65.59471 4D -61.69541 -61.66564 5S -27.35360 -27.20563 5P* -22.21225 -22.05376 5P -16.83722 -16.64208 4F* -35.13491 -35.09035 4F -34.07141 -34.02680 5D* -9.37056 -9.15610 5D -8.57366 -8.35254 6S -4.21068 -3.99724 6P* -2.68445 -2.48821 6P -1.79749 -1.62759 5F* -0.63214 -0.41046 5F -0.53144 -0.31180 6D* -0.23008 -0.13033 7S -0.36291 -0.29921 5 350 5 2.42E-02 3.956148E+00 -2.491856E-01 -2.553644E-01 3.29E-01 4.76E-02 5.651784E-01 5.175788E-01 1S -9451.76015 -9451.76033 2S -1794.38422 -1794.38054 2P* -1731.93076 -1731.92881 2P -1383.44480 -1383.44074 3S -459.32773 -459.27293 3P* -431.08475 -431.03629 3P -349.86512 -349.80472 3D* -306.16264 -306.11832 3D -290.11292 -290.06529 4S -120.06012 -120.02109 4P* -107.20561 -107.16481 4P -85.55712 -85.52415 4D* -65.40895 -65.37055 4D -61.49182 -61.45426 5S -27.36122 -27.19090 5P* -22.21982 -22.03740 5P -16.84433 -16.61950 4F* -34.96076 -34.90494 4F -33.90198 -33.84621 5D* -9.37278 -9.12433 5D -8.57376 -8.31705 6S -4.18098 -3.91064 6P* -2.64844 -2.39715 6P -1.75409 -1.53729 5F* -0.61833 -0.35064 5F -0.51577 -0.25017 6D* -0.19089 -0.08750 7S -0.33820 -0.28066 6 350 6 1.27E-02 3.256596E+00 -3.539265E-01 -3.584764E-01 9.98E-02 6.81E-03 9.411706E-01 9.343583E-01 1S -9451.89971 -9451.89991 2S -1794.36122 -1794.35755 2P* -1731.94585 -1731.94392 2P -1383.42281 -1383.41871 3S -459.25955 -459.20079 3P* -431.01312 -430.96124 3P -349.80424 -349.73943 3D* -306.07759 -306.03025 3D -290.02893 -289.97801 4S -120.03195 -119.99097 4P* -107.17792 -107.13501 4P -85.53686 -85.50255 4D* -65.38631 -65.34607 4D -61.47077 -61.43147 5S -27.38014 -27.19175 5P* -22.23873 -22.03599 5P -16.86161 -16.60844 4F* -34.93840 -34.87910 4F -33.88087 -33.82162 5D* -9.38614 -9.10437 5D -8.58565 -8.29393 6S -4.17916 -3.88595 6P* -2.64887 -2.38365 6P -1.75884 -1.53893 5F* -0.62316 -0.32683 5F -0.52032 -0.22720 6D* -0.19961 -0.09623 7S -0.34519 -0.28506 7 350 7 1.94E-03 1.702426E+00 -2.002928E+00 -1.999052E+00 7.99E-02 -4.40E-03 5.484584E-01 5.528607E-01 1S -9452.02849 -9452.02864 2S -1794.38796 -1794.38435 2P* -1731.99561 -1731.99371 2P -1383.45208 -1383.44803 3S -459.25601 -459.19649 3P* -431.01267 -430.96016 3P -349.80274 -349.73711 3D* -306.07119 -306.02333 3D -290.02200 -289.97050 4S -120.03627 -119.99525 4P* -107.18327 -107.14029 4P -85.54301 -85.50874 4D* -65.39185 -65.35159 4D -61.47657 -61.43726 5S -27.39747 -27.20547 5P* -22.25624 -22.04950 5P -16.87839 -16.61996 4F* -34.94274 -34.88308 4F -33.88551 -33.82590 5D* -9.40085 -9.11405 5D -8.59962 -8.30293 6S -4.18251 -3.89202 6P* -2.65247 -2.39091 6P -1.76345 -1.54788 5F* -0.63120 -0.33379 5F -0.52805 -0.23413 6D* -0.20512 -0.10392 7S -0.35000 -0.29110 8 350 8 1.72E-03 3.956148E+00 -2.538253E-01 -2.542623E-01 1.66E-02 1.52E-03 5.180544E-01 5.165369E-01 1S -9452.01247 -9452.01262 2S -1794.38654 -1794.38297 2P* -1731.99221 -1731.99035 2P -1383.44986 -1383.44583 3S -459.24397 -459.18395 3P* -430.99958 -430.94664 3P -349.79165 -349.72552 3D* -306.05988 -306.01165 3D -290.01053 -289.95865 4S -120.02984 -119.98870 4P* -107.17686 -107.13378 4P -85.53649 -85.50215 4D* -65.38596 -65.34563 4D -61.47051 -61.43115 5S -27.39079 -27.19890 5P* -22.24976 -22.04309 5P -16.87255 -16.61404 4F* -34.93640 -34.87657 4F -33.87923 -33.81946 5D* -9.39587 -9.10872 5D -8.59487 -8.29774 6S -4.17978 -3.88836 6P* -2.64971 -2.38754 6P -1.76064 -1.54498 5F* -0.62782 -0.32979 5F -0.52477 -0.23025 6D* -0.20367 -0.10297 7S -0.34959 -0.29083 9 350 9 9.38E-04 3.956148E+00 -2.539892E-01 -2.542276E-01 4.41E-03 -3.37E-04 5.263757E-01 5.267128E-01 1S -9452.01797 -9452.01812 2S -1794.39340 -1794.38987 2P* -1731.99921 -1731.99737 2P -1383.45666 -1383.45267 3S -459.24766 -459.18764 3P* -431.00336 -430.95043 3P -349.79492 -349.72876 3D* -306.06371 -306.01550 3D -290.01419 -289.96231 4S -120.03158 -119.99041 4P* -107.17851 -107.13538 4P -85.53805 -85.50371 4D* -65.38744 -65.34709 4D -61.47195 -61.43258 5S -27.39172 -27.19955 5P* -22.25071 -22.04371 5P -16.87373 -16.61470 4F* -34.93762 -34.87772 4F -33.88043 -33.82058 5D* -9.39710 -9.10934 5D -8.59612 -8.29837 6S -4.18053 -3.88922 6P* -2.65031 -2.38840 6P -1.76111 -1.54580 5F* -0.62882 -0.33048 5F -0.52574 -0.23095 6D* -0.20405 -0.10343 7S -0.34998 -0.29116 10 350 10 2.35E-04 1.616339E+00 -2.288321E+00 -2.287784E+00 3.37E-03 2.04E-04 1.330381E-01 1.328339E-01 1S -9452.01956 -9452.01971 2S -1794.39708 -1794.39358 2P* -1732.00287 -1732.00105 2P -1383.46023 -1383.45627 3S -459.24832 -459.18828 3P* -431.00394 -430.95100 3P -349.79542 -349.72921 3D* -306.06444 -306.01623 3D -290.01480 -289.96291 4S -120.03166 -119.99047 4P* -107.17853 -107.13537 4P -85.53806 -85.50372 4D* -65.38744 -65.34708 4D -61.47193 -61.43254 5S -27.39168 -27.19921 5P* -22.25070 -22.04333 5P -16.87395 -16.61435 4F* -34.93742 -34.87747 4F -33.88023 -33.82033 5D* -9.39743 -9.10901 5D -8.59649 -8.29806 6S -4.18072 -3.88942 6P* -2.65042 -2.38869 6P -1.76116 -1.54620 5F* -0.62914 -0.33045 5F -0.52606 -0.23095 6D* -0.20421 -0.10378 7S -0.35024 -0.29145 11 350 11 2.89E-05 2.294289E+00 -9.181569E-01 -9.181834E-01 1.21E-03 -1.14E-04 5.462195E-01 5.463332E-01 1S -9452.02026 -9452.02041 2S -1794.39890 -1794.39542 2P* -1732.00467 -1732.00286 2P -1383.46198 -1383.45804 3S -459.24794 -459.18781 3P* -431.00357 -430.95056 3P -349.79498 -349.72865 3D* -306.06424 -306.01597 3D -290.01451 -289.96255 4S -120.03140 -119.99016 4P* -107.17823 -107.13502 4P -85.53771 -85.50336 4D* -65.38711 -65.34671 4D -61.47157 -61.43216 5S -27.39128 -27.19860 5P* -22.25036 -22.04274 5P -16.87385 -16.61387 4F* -34.93689 -34.87685 4F -33.87970 -33.81972 5D* -9.39744 -9.10859 5D -8.59655 -8.29766 6S -4.18063 -3.88944 6P* -2.65029 -2.38878 6P -1.76101 -1.54637 5F* -0.62918 -0.33030 5F -0.52610 -0.23082 6D* -0.20422 -0.10390 7S -0.35030 -0.29152 12 350 12 3.56E-05 3.956148E+00 -2.542232E-01 -2.542141E-01 3.22E-04 -4.48E-05 5.117665E-01 5.118113E-01 1S -9452.02099 -9452.02113 2S -1794.39957 -1794.39609 2P* -1732.00539 -1732.00359 2P -1383.46266 -1383.45873 3S -459.24838 -459.18827 3P* -431.00401 -430.95102 3P -349.79539 -349.72909 3D* -306.06468 -306.01643 3D -290.01494 -289.96300 4S -120.03167 -119.99046 4P* -107.17851 -107.13531 4P -85.53800 -85.50366 4D* -65.38739 -65.34701 4D -61.47184 -61.43245 5S -27.39145 -27.19878 5P* -22.25053 -22.04291 5P -16.87401 -16.61401 4F* -34.93715 -34.87713 4F -33.87996 -33.82000 5D* -9.39759 -9.10871 5D -8.59669 -8.29777 6S -4.18072 -3.88951 6P* -2.65037 -2.38886 6P -1.76107 -1.54644 5F* -0.62929 -0.33038 5F -0.52621 -0.23089 6D* -0.20425 -0.10393 7S -0.35032 -0.29152 13 350 13 1.16E-05 5.194990E+00 -1.359957E-01 -1.359841E-01 2.78E-04 1.48E-05 5.061249E-01 5.061101E-01 1S -9452.02071 -9452.02086 2S -1794.39932 -1794.39584 2P* -1732.00513 -1732.00333 2P -1383.46241 -1383.45847 3S -459.24821 -459.18810 3P* -431.00384 -430.95084 3P -349.79524 -349.72892 3D* -306.06451 -306.01625 3D -290.01476 -289.96282 4S -120.03157 -119.99035 4P* -107.17841 -107.13521 4P -85.53790 -85.50356 4D* -65.38729 -65.34691 4D -61.47174 -61.43235 5S -27.39137 -27.19870 5P* -22.25045 -22.04283 5P -16.87393 -16.61393 4F* -34.93706 -34.87703 4F -33.87987 -33.81990 5D* -9.39752 -9.10862 5D -8.59662 -8.29769 6S -4.18067 -3.88945 6P* -2.65032 -2.38881 6P -1.76103 -1.54640 5F* -0.62923 -0.33031 5F -0.52615 -0.23083 6D* -0.20423 -0.10391 7S -0.35031 -0.29151 14 350 14 4.61E-06 3.956148E+00 -2.542188E-01 -2.542176E-01 4.46E-05 -1.47E-06 7.909288E-02 7.909434E-02 1S -9452.02071 -9452.02086 2S -1794.39929 -1794.39581 2P* -1732.00509 -1732.00329 2P -1383.46237 -1383.45844 3S -459.24819 -459.18807 3P* -431.00382 -430.95082 3P -349.79522 -349.72891 3D* -306.06449 -306.01623 3D -290.01475 -289.96280 4S -120.03158 -119.99036 4P* -107.17841 -107.13521 4P -85.53790 -85.50356 4D* -65.38730 -65.34691 4D -61.47175 -61.43235 5S -27.39137 -27.19870 5P* -22.25045 -22.04283 5P -16.87393 -16.61392 4F* -34.93706 -34.87704 4F -33.87987 -33.81991 5D* -9.39751 -9.10861 5D -8.59662 -8.29768 6S -4.18066 -3.88944 6P* -2.65031 -2.38880 6P -1.76103 -1.54640 5F* -0.62923 -0.33030 5F -0.52615 -0.23082 6D* -0.20422 -0.10391 7S -0.35031 -0.29151 15 350 15 6.41E-07 2.973901E+00 -4.775538E-01 -4.775541E-01 5.91E-05 2.38E-06 9.396773E-01 9.396750E-01 1S -9452.02060 -9452.02075 2S -1794.39923 -1794.39575 2P* -1732.00503 -1732.00323 2P -1383.46232 -1383.45838 3S -459.24816 -459.18804 3P* -431.00378 -430.95078 3P -349.79520 -349.72887 3D* -306.06445 -306.01619 3D -290.01471 -289.96276 4S -120.03158 -119.99035 4P* -107.17841 -107.13521 4P -85.53790 -85.50356 4D* -65.38730 -65.34691 4D -61.47175 -61.43235 5S -27.39137 -27.19869 5P* -22.25045 -22.04282 5P -16.87393 -16.61391 4F* -34.93706 -34.87703 4F -33.87987 -33.81990 5D* -9.39751 -9.10860 5D -8.59662 -8.29766 6S -4.18066 -3.88943 6P* -2.65031 -2.38879 6P -1.76102 -1.54639 5F* -0.62922 -0.33029 5F -0.52614 -0.23080 6D* -0.20422 -0.10390 7S -0.35030 -0.29150 16 350 16 2.65E-07 1.230893E+00 -4.585413E+00 -4.585411E+00 7.56E-06 -2.99E-07 9.179828E-01 9.179831E-01 1S -9452.02060 -9452.02075 2S -1794.39923 -1794.39575 2P* -1732.00503 -1732.00323 2P -1383.46232 -1383.45838 3S -459.24816 -459.18804 3P* -431.00378 -430.95078 3P -349.79520 -349.72887 3D* -306.06446 -306.01619 3D -290.01471 -289.96276 4S -120.03158 -119.99036 4P* -107.17842 -107.13522 4P -85.53790 -85.50356 4D* -65.38730 -65.34691 4D -61.47175 -61.43235 5S -27.39137 -27.19869 5P* -22.25045 -22.04282 5P -16.87393 -16.61391 4F* -34.93707 -34.87704 4F -33.87988 -33.81991 5D* -9.39752 -9.10860 5D -8.59662 -8.29767 6S -4.18066 -3.88943 6P* -2.65031 -2.38879 6P -1.76102 -1.54639 5F* -0.62923 -0.33029 5F -0.52614 -0.23081 6D* -0.20422 -0.10390 7S -0.35030 -0.29150 17 350 17 2.62E-07 3.012731E+00 -4.631975E-01 -4.631976E-01 3.45E-06 2.11E-07 8.579442E-01 8.579440E-01 1S -9452.02060 -9452.02075 2S -1794.39923 -1794.39575 2P* -1732.00503 -1732.00323 2P -1383.46232 -1383.45838 3S -459.24816 -459.18804 3P* -431.00378 -430.95078 3P -349.79519 -349.72887 3D* -306.06445 -306.01619 3D -290.01471 -289.96276 4S -120.03158 -119.99036 4P* -107.17842 -107.13521 4P -85.53790 -85.50356 4D* -65.38730 -65.34691 4D -61.47175 -61.43235 5S -27.39137 -27.19869 5P* -22.25045 -22.04282 5P -16.87393 -16.61391 4F* -34.93706 -34.87703 4F -33.87987 -33.81990 5D* -9.39751 -9.10860 5D -8.59662 -8.29766 6S -4.18066 -3.88943 6P* -2.65031 -2.38879 6P -1.76102 -1.54639 5F* -0.62922 -0.33029 5F -0.52614 -0.23080 6D* -0.20422 -0.10390 7S -0.35030 -0.29150 18 350 18 1.14E-07 3.012731E+00 -4.631975E-01 -4.631976E-01 1.05E-06 -1.04E-07 5.061082E-01 5.061083E-01 1S -9452.02060 -9452.02075 2S -1794.39923 -1794.39575 2P* -1732.00503 -1732.00323 2P -1383.46232 -1383.45838 3S -459.24816 -459.18804 3P* -431.00378 -430.95078 3P -349.79519 -349.72887 3D* -306.06445 -306.01619 3D -290.01471 -289.96276 4S -120.03158 -119.99036 4P* -107.17842 -107.13521 4P -85.53790 -85.50356 4D* -65.38730 -65.34691 4D -61.47175 -61.43235 5S -27.39137 -27.19869 5P* -22.25045 -22.04282 5P -16.87393 -16.61391 4F* -34.93707 -34.87703 4F -33.87988 -33.81990 5D* -9.39751 -9.10860 5D -8.59662 -8.29767 6S -4.18066 -3.88943 6P* -2.65031 -2.38879 6P -1.76102 -1.54639 5F* -0.62922 -0.33029 5F -0.52614 -0.23080 6D* -0.20422 -0.10390 7S -0.35030 -0.29150 19 350 19 3.65E-08 3.012731E+00 -4.631976E-01 -4.631976E-01 4.47E-07 -6.62E-08 5.061083E-01 5.061084E-01 1S -9452.02060 -9452.02075 2S -1794.39923 -1794.39575 2P* -1732.00503 -1732.00323 2P -1383.46232 -1383.45838 3S -459.24816 -459.18804 3P* -431.00378 -430.95078 3P -349.79519 -349.72887 3D* -306.06445 -306.01619 3D -290.01471 -289.96276 4S -120.03158 -119.99036 4P* -107.17842 -107.13521 4P -85.53790 -85.50356 4D* -65.38730 -65.34691 4D -61.47175 -61.43235 5S -27.39137 -27.19869 5P* -22.25045 -22.04282 5P -16.87393 -16.61391 4F* -34.93707 -34.87703 4F -33.87988 -33.81990 5D* -9.39751 -9.10860 5D -8.59662 -8.29767 6S -4.18066 -3.88943 6P* -2.65031 -2.38879 6P -1.76102 -1.54639 5F* -0.62922 -0.33029 5F -0.52614 -0.23081 6D* -0.20422 -0.10390 7S -0.35030 -0.29150 Cm RHFS FOR SPIN 1 R-MT= 2.48000 R*V= -3.72008 V= -1.50003 FOR SPIN 2 R-MT= 2.48000 R*V= -3.44348 V= -1.38850 TOTAL CHARGE FOR SPIN 1 : 52.0000013452280 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 50.0286545172081 TOTAL CHARGE FOR SPIN 2 : 44.0000013452295 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 42.7892595908833 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 -9452.020601 -9452.020748 1.00 1.00 1.0000 T 2S -1794.399229 -1794.395752 1.00 1.00 1.0000 T 2P* -1732.005033 -1732.003232 1.00 1.00 1.0000 T 2P -1383.462317 -1383.458384 2.00 2.00 1.0000 T 3S -459.248156 -459.188035 1.00 1.00 1.0000 T 3P* -431.003780 -430.950780 1.00 1.00 1.0000 T 3P -349.795195 -349.728869 2.00 2.00 1.0000 T 3D* -306.064452 -306.016185 2.00 2.00 1.0000 T 3D -290.014711 -289.962763 3.00 3.00 1.0000 T 4S -120.031581 -119.990356 1.00 1.00 1.0000 T 4P* -107.178415 -107.135214 1.00 1.00 1.0000 T 4P -85.537898 -85.503559 2.00 2.00 1.0000 T 4D* -65.387296 -65.346908 2.00 2.00 1.0000 T 4D -61.471749 -61.432351 3.00 3.00 1.0000 T 5S -27.391368 -27.198689 1.00 1.00 1.0000 T 5P* -22.250447 -22.042817 1.00 1.00 1.0000 T 5P -16.873931 -16.613907 2.00 2.00 1.0000 T 4F* -34.937065 -34.877034 3.00 3.00 1.0000 T 4F -33.879875 -33.819905 4.00 4.00 1.0000 T 5D* -9.397514 -9.108599 2.00 2.00 0.9999 T 5D -8.596622 -8.297665 3.00 3.00 0.9999 T 6S -4.180659 -3.889431 1.00 1.00 0.9849 F 6P* -2.650309 -2.388790 1.00 1.00 0.9559 F 6P -1.761024 -1.546391 2.00 2.00 0.8796 F 5F* -0.629225 -0.330288 3.00 0.00 0.9668 F 5F -0.526144 -0.230805 4.00 0.00 0.9595 F 6D* -0.204220 -0.103904 1.00 0.00 0.4345 F 7S -0.350304 -0.291505 1.00 1.00 0.1230 F TOTAL CORE-CHARGE: 78.000003 TOTAL CORE-CHARGE INSIDE SPHERE: 77.999264 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000739 TOTAL ENERGY (RYD): -62718.306017 SUM OF EI:-3.9819176E+04 NUC:-1.6387177E+05 COUL:-1.1742403E+05 V-XC SPIN 1:-6.8668030E+02 E-XC SPIN 1:-5.2124272E+02 V-XC SPIN 2:-6.6064240E+02 E-XC SPIN 2:-5.0134292E+02 Cm 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 15.8406427613162 A.U. C RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 7.05E-01 1.659373E+00 -1.038150E+00 -6.088920E-01 7.72E-01 -1.00E+00 0.000000E+00 1.003938E+00 1S -20.08527 -20.08527 2S -1.61768 -1.61768 2P* -1.02547 -1.02547 2P -1.02470 -1.02470 2 350 2 4.69E-01 1.702466E+00 -8.713077E-01 -5.929963E-01 2.63E-01 3.10E-02 6.788570E-01 6.478841E-01 1S -20.00161 -19.98024 2S -1.41928 -1.35605 2P* -0.81669 -0.75552 2P -0.81597 -0.75482 3 350 3 4.47E-02 1.746678E+00 -6.024706E-01 -5.766666E-01 6.06E-01 -5.00E-02 1.560497E-01 2.060631E-01 1S -20.01413 -19.95814 2S -1.10160 -0.90647 2P* -0.48004 -0.29783 2P -0.47936 -0.29722 4 350 4 1.47E-02 1.769213E+00 -5.624097E-01 -5.708147E-01 1.74E-01 1.95E-02 6.317147E-01 6.121753E-01 1S -19.94386 -19.88193 2S -1.05551 -0.85089 2P* -0.43404 -0.24604 2P -0.43339 -0.24548 5 350 5 1.57E-03 1.769213E+00 -5.675302E-01 -5.684245E-01 4.47E-02 -4.09E-03 6.158789E-01 6.199727E-01 1S -19.96836 -19.90749 2S -1.06583 -0.86308 2P* -0.44391 -0.25702 2P -0.44325 -0.25645 6 350 6 2.95E-04 3.769168E+00 -1.185906E-01 -1.188856E-01 4.48E-03 -3.47E-04 6.162681E-01 6.166153E-01 1S -19.97370 -19.91274 2S -1.06725 -0.86443 2P* -0.44515 -0.25817 2P -0.44449 -0.25760 7 350 7 1.69E-04 2.037133E+00 -4.939786E-01 -4.938953E-01 3.84E-04 -9.68E-05 6.588831E-01 6.589799E-01 1S -19.97592 -19.91483 2S -1.06753 -0.86452 2P* -0.44532 -0.25820 2P -0.44466 -0.25762 8 350 8 1.31E-04 2.037133E+00 -4.939474E-01 -4.938825E-01 2.21E-04 4.54E-05 6.127954E-01 6.127500E-01 1S -19.97627 -19.91513 2S -1.06756 -0.86447 2P* -0.44533 -0.25814 2P -0.44467 -0.25757 9 350 9 2.51E-05 1.769213E+00 -5.680301E-01 -5.680444E-01 5.33E-04 9.25E-05 6.088821E-01 6.087895E-01 1S -19.97617 -19.91495 2S -1.06752 -0.86432 2P* -0.44527 -0.25801 2P -0.44461 -0.25743 10 350 10 1.58E-05 1.638238E+00 -7.694846E-01 -7.694724E-01 6.19E-05 -6.63E-06 6.520673E-01 6.520739E-01 1S -19.97618 -19.91497 2S -1.06754 -0.86434 2P* -0.44529 -0.25802 2P -0.44462 -0.25745 11 350 11 8.98E-06 1.638238E+00 -7.694800E-01 -7.694731E-01 7.68E-06 4.17E-06 6.201549E-01 6.201507E-01 1S -19.97615 -19.91494 2S -1.06754 -0.86434 2P* -0.44528 -0.25802 2P -0.44462 -0.25744 12 350 12 2.68E-06 1.638238E+00 -7.694742E-01 -7.694722E-01 4.14E-06 2.95E-06 6.307337E-01 6.307308E-01 1S -19.97615 -19.91494 2S -1.06754 -0.86434 2P* -0.44529 -0.25802 2P -0.44462 -0.25744 13 350 13 1.23E-06 1.769213E+00 -5.680399E-01 -5.680406E-01 9.40E-06 1.87E-06 6.272946E-01 6.272928E-01 1S -19.97614 -19.91493 2S -1.06754 -0.86433 2P* -0.44528 -0.25802 2P -0.44462 -0.25744 14 350 14 5.93E-07 1.300670E+00 -1.209931E+00 -1.209932E+00 2.14E-06 -2.17E-07 6.164413E-01 6.164415E-01 1S -19.97615 -19.91493 2S -1.06754 -0.86433 2P* -0.44529 -0.25802 2P -0.44462 -0.25744 15 350 15 3.34E-07 1.422779E+00 -9.136518E-01 -9.136515E-01 1.51E-07 5.26E-08 6.277737E-01 6.277737E-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= 2.20000 R*V= -1.85041 V= -0.84110 FOR SPIN 2 R-MT= 2.20000 R*V= -1.51262 V= -0.68755 TOTAL CHARGE FOR SPIN 1 : 4.00000000000025 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 3.32388635384752 TOTAL CHARGE FOR SPIN 2 : 2.00000000000026 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 1.81319855572609 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 -19.976146 -19.914930 1.00 1.00 1.0000 T 2S -1.067541 -0.864333 1.00 1.00 0.8248 F 2P* -0.445285 -0.258017 1.00 0.00 0.7440 F 2P -0.444623 -0.257441 1.00 0.00 0.7436 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:-7.5763412E+00 E-XC SPIN 1:-5.8568311E+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