Np RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0093/93 AND INCREMENT 0.0129 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.1622500E+03 1S 1.000 -2.1622500E+03 2S 1.000 -5.4056250E+02 2S 1.000 -5.4056250E+02 2P* 1.000 -5.4056250E+02 2P* 1.000 -5.4056250E+02 2P 2.000 -5.4056250E+02 2P 2.000 -5.4056250E+02 3S 1.000 -2.4025000E+02 3S 1.000 -2.4025000E+02 3P* 1.000 -2.4025000E+02 3P* 1.000 -2.4025000E+02 3P 2.000 -2.4025000E+02 3P 2.000 -2.4025000E+02 3D* 2.000 -2.4025000E+02 3D* 2.000 -2.4025000E+02 3D 3.000 -2.4025000E+02 3D 3.000 -2.4025000E+02 4S 1.000 -1.3514062E+02 4S 1.000 -1.3514062E+02 4P* 1.000 -1.3514062E+02 4P* 1.000 -1.3514062E+02 4P 2.000 -1.3514062E+02 4P 2.000 -1.3514062E+02 4D* 2.000 -1.3514062E+02 4D* 2.000 -1.3514062E+02 4D 3.000 -1.3514062E+02 4D 3.000 -1.3514062E+02 5S 1.000 -8.6490000E+01 5S 1.000 -8.6490000E+01 5P* 1.000 -8.6490000E+01 5P* 1.000 -8.6490000E+01 5P 2.000 -8.6490000E+01 5P 2.000 -8.6490000E+01 4F* 3.000 -1.3514062E+02 4F* 3.000 -1.3514062E+02 4F 4.000 -1.3514062E+02 4F 4.000 -1.3514062E+02 5D* 2.000 -8.6490000E+01 5D* 2.000 -8.6490000E+01 5D 3.000 -8.6490000E+01 5D 3.000 -8.6490000E+01 6S 1.000 -6.0062500E+01 6S 1.000 -6.0062500E+01 6P* 1.000 -6.0062500E+01 6P* 1.000 -6.0062500E+01 6P 2.000 -6.0062500E+01 6P 2.000 -6.0062500E+01 5F* 3.000 -8.6490000E+01 N 5F* 0.000 -8.6490000E+01 N 5F 1.000 -8.6490000E+01 N 5F 0.000 -8.6490000E+01 N 6D* 1.000 -6.0062500E+01 N 6D* 0.000 -6.0062500E+01 N 7S 1.000 -4.4127551E+01 N 7S 1.000 -4.4127551E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 931 RADIAL MESH POINTS REACH UP TO 16.1975629382793 A.U. Np RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 7.06E-01 3.445582E+00 -4.959590E-01 -2.906872E-01 1.03E+00 -1.00E+00 0.000000E+00 1.005179E+00 1S -8783.47282 -8783.47282 2S -1663.43210 -1663.43210 2P* -1611.08623 -1611.08623 2P -1309.58212 -1309.58212 3S -427.01151 -427.01151 3P* -401.92175 -401.92175 3P -331.84999 -331.84999 3D* -290.84857 -290.84857 3D -276.50453 -276.50453 4S -112.84568 -112.84568 4P* -101.21054 -101.21054 4P -82.35658 -82.35658 4D* -63.45509 -63.45509 4D -59.90430 -59.90430 5S -25.80990 -25.80990 5P* -21.10379 -21.10379 5P -16.44465 -16.44465 4F* -34.83352 -34.83352 4F -33.86962 -33.86962 5D* -9.40999 -9.40999 5D -8.69863 -8.69863 6S -4.38571 -4.38571 6P* -2.96809 -2.96809 6P -2.17075 -2.17075 5F* -1.13963 -1.13963 5F -1.04744 -1.04744 6D* -0.59355 -0.59355 7S -0.63285 -0.63285 2 350 2 3.62E-01 3.771148E+00 -3.650131E-01 -2.680086E-01 6.41E-01 1.21E-01 8.104024E-01 6.898032E-01 1S -8766.20856 -8766.20854 2S -1652.12504 -1652.12398 2P* -1597.74505 -1597.74440 2P -1297.72717 -1297.72610 3S -420.44978 -420.43900 3P* -394.84141 -394.83187 3P -325.36730 -325.35561 3D* -284.00131 -283.99267 3D -269.86578 -269.85655 4S -109.06780 -109.06126 4P* -97.31025 -97.30329 4P -78.88371 -78.87816 4D* -59.93562 -59.92885 4D -56.50986 -56.50324 5S -24.30149 -24.26323 5P* -19.63477 -19.59366 5P -15.19273 -15.14274 4F* -31.43066 -31.42022 4F -30.52005 -30.50960 5D* -8.30758 -8.25231 5D -7.64671 -7.58985 6S -3.85369 -3.80038 6P* -2.49956 -2.45120 6P -1.78446 -1.74301 5F* -0.50076 -0.44643 5F -0.43001 -0.37653 6D* -0.36635 -0.34341 7S -0.47942 -0.46586 3 350 3 1.41E-01 3.820103E+00 -3.028598E-01 -2.654203E-01 4.78E-01 3.61E-02 6.041207E-01 5.680542E-01 1S -8747.73321 -8747.73328 2S -1642.91866 -1642.91725 2P* -1585.34067 -1585.33988 2P -1287.58159 -1287.58014 3S -416.64559 -416.62828 3P* -390.37493 -390.35959 3P -321.49352 -321.47466 3D* -280.06147 -280.04761 3D -266.13412 -266.11930 4S -107.20729 -107.19652 4P* -95.29645 -95.28506 4P -77.17141 -77.16248 4D* -58.25131 -58.24044 4D -54.91488 -54.90426 5S -23.80243 -23.74077 5P* -19.13431 -19.06734 5P -14.80367 -14.72091 4F* -29.95129 -29.93443 4F -29.07118 -29.05430 5D* -7.99395 -7.90061 5D -7.35533 -7.25889 6S -3.70955 -3.61100 6P* -2.36451 -2.27308 6P -1.66769 -1.58593 5F* -0.35931 -0.26155 5F -0.29333 -0.19670 6D* -0.27397 -0.21811 7S -0.39042 -0.34812 4 350 4 3.89E-02 2.370377E+00 -8.687507E-01 -8.362602E-01 3.01E-01 -1.71E-02 2.005606E-01 2.176265E-01 1S -8742.04445 -8742.04457 2S -1639.91079 -1639.90918 2P* -1581.37635 -1581.37547 2P -1284.30880 -1284.30714 3S -415.62896 -415.60818 3P* -389.15701 -389.13861 3P -320.46471 -320.44203 3D* -278.97278 -278.95615 3D -265.12103 -265.10322 4S -106.77728 -106.76405 4P* -94.82202 -94.80808 4P -76.78936 -76.77862 4D* -57.87251 -57.85945 4D -54.56516 -54.55248 5S -23.80465 -23.73172 5P* -19.13369 -19.05396 5P -14.82592 -14.72622 4F* -29.66220 -29.64197 4F -28.79101 -28.77077 5D* -8.02389 -7.90999 5D -7.38760 -7.26953 6S -3.71303 -3.58319 6P* -2.35815 -2.23457 6P -1.65189 -1.53741 5F* -0.38014 -0.25232 5F -0.31154 -0.18447 6D* -0.23173 -0.15254 7S -0.33882 -0.28455 5 350 5 2.13E-02 4.127475E+00 -2.404546E-01 -2.456893E-01 1.95E-01 2.73E-02 5.846948E-01 5.574045E-01 1S -8741.57413 -8741.57429 2S -1639.22404 -1639.22224 2P* -1580.63649 -1580.63553 2P -1283.58514 -1283.58329 3S -415.31622 -415.29107 3P* -388.81151 -388.78933 3P -320.15603 -320.12840 3D* -278.59120 -278.57116 3D -264.75761 -264.73610 4S -106.55515 -106.53814 4P* -94.59502 -94.57718 4P -76.58713 -76.57369 4D* -57.66287 -57.64661 4D -54.36419 -54.34855 5S -23.80301 -23.71890 5P* -19.13406 -19.04209 5P -14.83386 -14.71878 4F* -29.48670 -29.46182 4F -28.61848 -28.59364 5D* -8.02976 -7.89840 5D -7.39278 -7.25662 6S -3.69493 -3.54188 6P* -2.33622 -2.18949 6P -1.62626 -1.49014 5F* -0.37334 -0.22450 5F -0.30342 -0.15551 6D* -0.20507 -0.12286 7S -0.32053 -0.27150 6 350 6 1.11E-02 3.919929E+00 -2.541120E-01 -2.569662E-01 6.46E-02 3.83E-03 8.318904E-01 8.280606E-01 1S -8741.69532 -8741.69551 2S -1639.20700 -1639.20521 2P* -1580.64595 -1580.64501 2P -1283.56894 -1283.56709 3S -415.27190 -415.24487 3P* -388.76540 -388.74159 3P -320.11393 -320.08420 3D* -278.53356 -278.51209 3D -264.70043 -264.67736 4S -106.52580 -106.50748 4P* -94.56589 -94.54669 4P -76.56590 -76.55145 4D* -57.63952 -57.62201 4D -54.34291 -54.32606 5S -23.83370 -23.73948 5P* -19.16495 -19.06135 5P -14.86397 -14.73273 4F* -29.46492 -29.43801 4F -28.59770 -28.57082 5D* -8.05522 -7.90386 5D -7.41669 -7.25941 6S -3.69529 -3.52142 6P* -2.33645 -2.17419 6P -1.62780 -1.48302 5F* -0.38297 -0.21453 5F -0.31236 -0.14546 6D* -0.20999 -0.12714 7S -0.32581 -0.27535 7 350 7 4.68E-03 4.127475E+00 -2.444449E-01 -2.455952E-01 4.13E-02 3.06E-03 5.504106E-01 5.473499E-01 1S -8741.78004 -8741.78021 2S -1639.21720 -1639.21547 2P* -1580.67502 -1580.67411 2P -1283.58268 -1283.58086 3S -415.25228 -415.22404 3P* -388.74803 -388.72319 3P -320.09556 -320.06452 3D* -278.51171 -278.48938 3D -264.67787 -264.65388 4S -106.50663 -106.48794 4P* -94.54751 -94.52789 4P -76.54933 -76.53472 4D* -57.62224 -57.60451 4D -54.32600 -54.30901 5S -23.82502 -23.73080 5P* -19.15691 -19.05311 5P -14.85676 -14.72472 4F* -29.44663 -29.41915 4F -28.57963 -28.55222 5D* -8.04894 -7.89595 5D -7.41061 -7.25146 6S -3.69004 -3.51326 6P* -2.33141 -2.16765 6P -1.62336 -1.47910 5F* -0.37839 -0.20821 5F -0.30791 -0.13945 6D* -0.21020 -0.13000 7S -0.32853 -0.27945 8 350 8 1.24E-03 2.989823E+00 -5.013675E-01 -5.007465E-01 3.28E-02 -1.57E-03 5.480197E-01 5.495884E-01 1S -8741.81537 -8741.81552 2S -1639.23762 -1639.23592 2P* -1580.70091 -1580.70002 2P -1283.60458 -1283.60280 3S -415.26396 -415.23575 3P* -388.76047 -388.73566 3P -320.10750 -320.07651 3D* -278.52302 -278.50073 3D -264.68893 -264.66497 4S -106.51686 -106.49824 4P* -94.55789 -94.53836 4P -76.55889 -76.54437 4D* -57.63169 -57.61406 4D -54.33519 -54.31830 5S -23.83102 -23.73684 5P* -19.16291 -19.05913 5P -14.86275 -14.73062 4F* -29.45572 -29.42834 4F -28.58865 -28.56135 5D* -8.05468 -7.90159 5D -7.41631 -7.25704 6S -3.69401 -3.51780 6P* -2.33502 -2.17201 6P -1.62654 -1.48320 5F* -0.38275 -0.21286 5F -0.31219 -0.14402 6D* -0.21247 -0.13269 7S -0.33053 -0.28143 9 350 9 7.49E-04 2.989823E+00 -5.010138E-01 -5.006387E-01 2.95E-03 -2.62E-04 5.319476E-01 5.322099E-01 1S -8741.80585 -8741.80600 2S -1639.23928 -1639.23761 2P* -1580.69970 -1580.69882 2P -1283.60532 -1283.60356 3S -415.26429 -415.23609 3P* -388.76028 -388.73548 3P -320.10775 -320.07677 3D* -278.52394 -278.50167 3D -264.68981 -264.66587 4S -106.51841 -106.49983 4P* -94.55932 -94.53982 4P -76.56015 -76.54568 4D* -57.63317 -57.61559 4D -54.33660 -54.31976 5S -23.83155 -23.73735 5P* -19.16347 -19.05964 5P -14.86354 -14.73127 4F* -29.45701 -29.42969 4F -28.58994 -28.56268 5D* -8.05559 -7.90230 5D -7.41724 -7.25777 6S -3.69466 -3.51816 6P* -2.33554 -2.17221 6P -1.62690 -1.48319 5F* -0.38347 -0.21325 5F -0.31288 -0.14438 6D* -0.21237 -0.13229 7S -0.33023 -0.28103 10 350 10 1.90E-04 2.083540E+00 -1.262200E+00 -1.261960E+00 3.05E-03 -2.16E-04 1.720427E-01 1.722588E-01 1S -8741.79584 -8741.79599 2S -1639.23875 -1639.23710 2P* -1580.69675 -1580.69589 2P -1283.60405 -1283.60230 3S -415.26316 -415.23497 3P* -388.75871 -388.73391 3P -320.10654 -320.07557 3D* -278.52325 -278.50099 3D -264.68910 -264.66517 4S -106.51826 -106.49972 4P* -94.55906 -94.53961 4P -76.55982 -76.54541 4D* -57.63300 -57.61549 4D -54.33639 -54.31962 5S -23.83099 -23.73682 5P* -19.16295 -19.05911 5P -14.86325 -14.73089 4F* -29.45671 -29.42946 4F -28.58964 -28.56245 5D* -8.05543 -7.90201 5D -7.41713 -7.25751 6S -3.69461 -3.51791 6P* -2.33547 -2.17191 6P -1.62680 -1.48282 5F* -0.38343 -0.21298 5F -0.31284 -0.14410 6D* -0.21214 -0.13189 7S -0.32996 -0.28071 11 350 11 8.93E-05 3.919929E+00 -2.570293E-01 -2.570522E-01 1.84E-03 8.80E-05 8.530592E-01 8.529713E-01 1S -8741.79647 -8741.79662 2S -1639.23992 -1639.23828 2P* -1580.69793 -1580.69709 2P -1283.60512 -1283.60338 3S -415.26184 -415.23365 3P* -388.75735 -388.73255 3P -320.10532 -320.07436 3D* -278.52213 -278.49988 3D -264.68792 -264.66400 4S -106.51826 -106.49975 4P* -94.55905 -94.53963 4P -76.55969 -76.54530 4D* -57.63293 -57.61544 4D -54.33626 -54.31952 5S -23.83035 -23.73612 5P* -19.16237 -19.05845 5P -14.86290 -14.73036 4F* -29.45640 -29.42917 4F -28.58933 -28.56217 5D* -8.05520 -7.90155 5D -7.41694 -7.25707 6S -3.69456 -3.51764 6P* -2.33542 -2.17169 6P -1.62675 -1.48268 5F* -0.38337 -0.21270 5F -0.31280 -0.14384 6D* -0.21212 -0.13189 7S -0.32998 -0.28073 12 350 12 2.99E-05 2.083540E+00 -1.262005E+00 -1.261967E+00 9.96E-04 -3.19E-05 5.116118E-01 5.116437E-01 1S -8741.79679 -8741.79693 2S -1639.24046 -1639.23883 2P* -1580.69842 -1580.69758 2P -1283.60563 -1283.60391 3S -415.26230 -415.23411 3P* -388.75779 -388.73300 3P -320.10577 -320.07481 3D* -278.52259 -278.50034 3D -264.68838 -264.66446 4S -106.51875 -106.50024 4P* -94.55952 -94.54010 4P -76.56017 -76.54578 4D* -57.63339 -57.61591 4D -54.33672 -54.31998 5S -23.83062 -23.73638 5P* -19.16262 -19.05870 5P -14.86313 -14.73061 4F* -29.45683 -29.42961 4F -28.58976 -28.56260 5D* -8.05541 -7.90177 5D -7.41715 -7.25729 6S -3.69468 -3.51778 6P* -2.33552 -2.17181 6P -1.62683 -1.48278 5F* -0.38350 -0.21284 5F -0.31292 -0.14398 6D* -0.21217 -0.13195 7S -0.33002 -0.28077 13 350 13 1.85E-05 2.083540E+00 -1.261991E+00 -1.261968E+00 1.14E-04 6.92E-06 5.116437E-01 5.116368E-01 1S -8741.79669 -8741.79684 2S -1639.24027 -1639.23864 2P* -1580.69825 -1580.69741 2P -1283.60546 -1283.60373 3S -415.26218 -415.23400 3P* -388.75768 -388.73289 3P -320.10566 -320.07470 3D* -278.52247 -278.50022 3D -264.68826 -264.66435 4S -106.51861 -106.50010 4P* -94.55939 -94.53997 4P -76.56003 -76.54564 4D* -57.63326 -57.61578 4D -54.33660 -54.31985 5S -23.83059 -23.73635 5P* -19.16260 -19.05867 5P -14.86311 -14.73058 4F* -29.45672 -29.42949 4F -28.58965 -28.56249 5D* -8.05540 -7.90175 5D -7.41713 -7.25726 6S -3.69467 -3.51776 6P* -2.33551 -2.17179 6P -1.62682 -1.48276 5F* -0.38350 -0.21283 5F -0.31292 -0.14397 6D* -0.21217 -0.13194 7S -0.33002 -0.28077 14 350 14 2.92E-06 3.628013E+00 -3.232114E-01 -3.232104E-01 6.99E-05 7.04E-06 4.978045E-01 4.977975E-01 1S -8741.79669 -8741.79684 2S -1639.24017 -1639.23853 2P* -1580.69816 -1580.69732 2P -1283.60536 -1283.60363 3S -415.26214 -415.23395 3P* -388.75764 -388.73285 3P -320.10562 -320.07466 3D* -278.52243 -278.50017 3D -264.68822 -264.66430 4S -106.51854 -106.50003 4P* -94.55933 -94.53990 4P -76.55997 -76.54558 4D* -57.63320 -57.61571 4D -54.33653 -54.31979 5S -23.83058 -23.73634 5P* -19.16260 -19.05866 5P -14.86311 -14.73057 4F* -29.45667 -29.42944 4F -28.58960 -28.56244 5D* -8.05540 -7.90174 5D -7.41714 -7.25726 6S -3.69468 -3.51774 6P* -2.33551 -2.17177 6P -1.62682 -1.48274 5F* -0.38351 -0.21282 5F -0.31293 -0.14396 6D* -0.21216 -0.13193 7S -0.33001 -0.28077 15 350 15 1.88E-06 3.188991E+00 -3.984415E-01 -3.984423E-01 3.82E-05 1.93E-06 4.903784E-01 4.903765E-01 1S -8741.79669 -8741.79684 2S -1639.24013 -1639.23849 2P* -1580.69813 -1580.69728 2P -1283.60532 -1283.60359 3S -415.26212 -415.23393 3P* -388.75762 -388.73283 3P -320.10560 -320.07463 3D* -278.52240 -278.50015 3D -264.68820 -264.66428 4S -106.51852 -106.50001 4P* -94.55931 -94.53989 4P -76.55995 -76.54556 4D* -57.63318 -57.61569 4D -54.33651 -54.31977 5S -23.83057 -23.73633 5P* -19.16259 -19.05865 5P -14.86311 -14.73056 4F* -29.45665 -29.42943 4F -28.58958 -28.56242 5D* -8.05540 -7.90173 5D -7.41714 -7.25725 6S -3.69467 -3.51774 6P* -2.33551 -2.17177 6P -1.62682 -1.48274 5F* -0.38350 -0.21281 5F -0.31292 -0.14395 6D* -0.21216 -0.13193 7S -0.33001 -0.28077 16 350 16 7.47E-07 2.876344E+00 -5.502203E-01 -5.502199E-01 2.06E-05 -8.73E-07 4.977955E-01 4.977964E-01 1S -8741.79669 -8741.79684 2S -1639.24013 -1639.23849 2P* -1580.69813 -1580.69728 2P -1283.60532 -1283.60359 3S -415.26212 -415.23393 3P* -388.75762 -388.73283 3P -320.10560 -320.07463 3D* -278.52240 -278.50015 3D -264.68820 -264.66428 4S -106.51853 -106.50002 4P* -94.55932 -94.53989 4P -76.55995 -76.54556 4D* -57.63319 -57.61570 4D -54.33652 -54.31978 5S -23.83058 -23.73634 5P* -19.16260 -19.05866 5P -14.86311 -14.73057 4F* -29.45666 -29.42943 4F -28.58959 -28.56243 5D* -8.05541 -7.90174 5D -7.41714 -7.25726 6S -3.69468 -3.51774 6P* -2.33551 -2.17177 6P -1.62682 -1.48274 5F* -0.38351 -0.21281 5F -0.31293 -0.14395 6D* -0.21216 -0.13193 7S -0.33001 -0.28077 17 350 17 5.67E-07 3.188991E+00 -3.984419E-01 -3.984421E-01 8.98E-06 4.13E-07 7.934965E-01 7.934960E-01 1S -8741.79669 -8741.79684 2S -1639.24013 -1639.23849 2P* -1580.69813 -1580.69728 2P -1283.60532 -1283.60359 3S -415.26211 -415.23393 3P* -388.75762 -388.73283 3P -320.10559 -320.07463 3D* -278.52240 -278.50015 3D -264.68819 -264.66428 4S -106.51853 -106.50001 4P* -94.55931 -94.53989 4P -76.55995 -76.54556 4D* -57.63318 -57.61570 4D -54.33652 -54.31977 5S -23.83058 -23.73633 5P* -19.16259 -19.05866 5P -14.86311 -14.73057 4F* -29.45665 -29.42943 4F -28.58958 -28.56242 5D* -8.05540 -7.90174 5D -7.41714 -7.25725 6S -3.69468 -3.51774 6P* -2.33551 -2.17177 6P -1.62682 -1.48274 5F* -0.38350 -0.21281 5F -0.31292 -0.14395 6D* -0.21216 -0.13193 7S -0.33001 -0.28077 18 350 18 2.87E-07 3.188991E+00 -3.984419E-01 -3.984421E-01 1.24E-06 -9.07E-08 5.663620E-01 5.663621E-01 1S -8741.79669 -8741.79684 2S -1639.24013 -1639.23849 2P* -1580.69813 -1580.69728 2P -1283.60532 -1283.60359 3S -415.26211 -415.23393 3P* -388.75762 -388.73283 3P -320.10559 -320.07463 3D* -278.52240 -278.50015 3D -264.68819 -264.66428 4S -106.51853 -106.50001 4P* -94.55931 -94.53989 4P -76.55995 -76.54556 4D* -57.63318 -57.61570 4D -54.33652 -54.31977 5S -23.83058 -23.73633 5P* -19.16259 -19.05866 5P -14.86311 -14.73057 4F* -29.45665 -29.42943 4F -28.58958 -28.56242 5D* -8.05540 -7.90174 5D -7.41714 -7.25725 6S -3.69468 -3.51774 6P* -2.33551 -2.17177 6P -1.62682 -1.48274 5F* -0.38350 -0.21281 5F -0.31292 -0.14395 6D* -0.21216 -0.13193 7S -0.33001 -0.28077 19 350 19 1.23E-07 2.876344E+00 -5.502201E-01 -5.502200E-01 5.80E-07 -5.80E-08 5.754450E-01 5.754451E-01 1S -8741.79669 -8741.79684 2S -1639.24013 -1639.23849 2P* -1580.69813 -1580.69728 2P -1283.60532 -1283.60359 3S -415.26211 -415.23393 3P* -388.75762 -388.73283 3P -320.10559 -320.07463 3D* -278.52240 -278.50015 3D -264.68819 -264.66428 4S -106.51853 -106.50001 4P* -94.55931 -94.53989 4P -76.55995 -76.54556 4D* -57.63318 -57.61570 4D -54.33652 -54.31977 5S -23.83058 -23.73633 5P* -19.16259 -19.05866 5P -14.86311 -14.73057 4F* -29.45665 -29.42943 4F -28.58958 -28.56242 5D* -8.05540 -7.90174 5D -7.41714 -7.25725 6S -3.69468 -3.51774 6P* -2.33551 -2.17177 6P -1.62682 -1.48274 5F* -0.38350 -0.21281 5F -0.31293 -0.14395 6D* -0.21216 -0.13193 7S -0.33001 -0.28077 20 350 20 6.32E-08 3.869694E+00 -2.815934E-01 -2.815934E-01 3.67E-07 2.72E-08 7.544153E-01 7.544153E-01 1S -8741.79669 -8741.79684 2S -1639.24013 -1639.23849 2P* -1580.69813 -1580.69728 2P -1283.60532 -1283.60359 3S -415.26211 -415.23393 3P* -388.75762 -388.73282 3P -320.10559 -320.07463 3D* -278.52240 -278.50015 3D -264.68819 -264.66428 4S -106.51853 -106.50001 4P* -94.55931 -94.53989 4P -76.55995 -76.54556 4D* -57.63318 -57.61570 4D -54.33652 -54.31977 5S -23.83058 -23.73633 5P* -19.16259 -19.05866 5P -14.86311 -14.73057 4F* -29.45665 -29.42943 4F -28.58958 -28.56242 5D* -8.05540 -7.90174 5D -7.41714 -7.25725 6S -3.69468 -3.51774 6P* -2.33551 -2.17177 6P -1.62682 -1.48274 5F* -0.38350 -0.21281 5F -0.31293 -0.14395 6D* -0.21216 -0.13193 7S -0.33001 -0.28077 Np RHFS FOR SPIN 1 R-MT= 2.34000 R*V= -4.36680 V= -1.86615 FOR SPIN 2 R-MT= 2.34000 R*V= -4.10164 V= -1.75284 Np RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -8.7417967E+03 1.8429471E-07 2.5335213E-04 1.3416420E-02 1.2554989E+02 1S 1.000 -8.7417968E+03 1.8429470E-07 2.5335213E-04 1.3416420E-02 1.2554989E+02 2S 1.000 -1.6392401E+03 2.4890889E-05 3.7278353E-03 5.5545178E-02 3.1787777E+01 2S 1.000 -1.6392385E+03 2.4890587E-05 3.7278189E-03 5.5545072E-02 3.1787834E+01 2P* 1.000 -1.5806981E+03 1.4215167E-05 2.5647047E-03 4.4932719E-02 3.1655358E+01 2P* 1.000 -1.5806973E+03 1.4214997E-05 2.5646941E-03 4.4932643E-02 3.1655394E+01 2P 2.000 -1.2836053E+03 2.7349264E-05 3.7291968E-03 5.5308156E-02 2.3074445E+01 3.6749370E+04 2P 2.000 -1.2836036E+03 2.7348695E-05 3.7291693E-03 5.5307987E-02 2.3074493E+01 3.6749524E+04 3S 1.000 -4.1526211E+02 8.8533062E-04 2.4129682E-02 1.4471289E-01 1.1541706E+01 3S 1.000 -4.1523393E+02 8.8524968E-04 2.4128426E-02 1.4470886E-01 1.1542193E+01 3P* 1.000 -3.8875762E+02 7.5043462E-04 2.1667605E-02 1.3590717E-01 1.1427539E+01 3P* 1.000 -3.8873282E+02 7.5034879E-04 2.1666240E-02 1.3590265E-01 1.1428029E+01 3P 2.000 -3.2010559E+02 1.2085137E-03 2.7781577E-02 1.5455874E-01 9.1578934E+00 9.1574560E+03 3P 2.000 -3.2007463E+02 1.2084198E-03 2.7780125E-02 1.5455415E-01 9.1582611E+00 9.1583015E+03 3D* 2.000 -2.7852240E+02 7.6287459E-04 2.0817321E-02 1.3318511E-01 9.0614136E+00 1.6313021E+03 3D* 2.000 -2.7850015E+02 7.6275337E-04 2.0815461E-02 1.3317908E-01 9.0617984E+00 1.6314792E+03 3D 3.000 -2.6468819E+02 8.7377284E-04 2.2439521E-02 1.3867105E-01 8.6093358E+00 1.2474233E+03 3D 3.000 -2.6466428E+02 8.7364436E-04 2.2437589E-02 1.3866491E-01 8.6097015E+00 1.2475594E+03 4S 1.000 -1.0651853E+02 1.7877760E-02 1.1167466E-01 3.1430810E-01 4.9456564E+00 4S 1.000 -1.0650001E+02 1.7879278E-02 1.1168539E-01 3.1432743E-01 4.9449959E+00 4P* 1.000 -9.4559312E+01 1.8182017E-02 1.1132173E-01 3.1254354E-01 4.8290822E+00 4P* 1.000 -9.4539891E+01 1.8183070E-02 1.1133259E-01 3.1256406E-01 4.8284057E+00 4P 2.000 -7.6559948E+01 2.8010204E-02 1.3862340E-01 3.4932333E-01 4.0493562E+00 2.4300502E+03 4P 2.000 -7.6545558E+01 2.7999037E-02 1.3861301E-01 3.4931973E-01 4.0491068E+00 2.4295663E+03 4D* 2.000 -5.7633184E+01 2.9232981E-02 1.3768098E-01 3.4563753E-01 3.8702340E+00 4.0695945E+02 4D* 2.000 -5.7615697E+01 2.9211704E-02 1.3765943E-01 3.4562584E-01 3.8699949E+00 4.0685924E+02 4D 3.000 -5.4336515E+01 3.2922303E-02 1.4631864E-01 3.5660138E-01 3.7114655E+00 3.0274375E+02 4D 3.000 -5.4319773E+01 3.2889904E-02 1.4628090E-01 3.5657312E-01 3.7113841E+00 3.0269160E+02 5S 1.000 -2.3830578E+01 3.2042204E-01 4.7811529E-01 6.5392106E-01 2.1971781E+00 5S 1.000 -2.3736334E+01 3.1812138E-01 4.7648056E-01 6.5280213E-01 2.2022314E+00 5P* 1.000 -1.9162595E+01 3.8423027E-01 5.1894938E-01 6.7977501E-01 2.0830615E+00 5P* 1.000 -1.9058657E+01 3.8096433E-01 5.1682415E-01 6.7837596E-01 2.0887143E+00 5P 2.000 -1.4863111E+01 5.9733231E-01 6.4663018E-01 7.5906244E-01 1.7936300E+00 5.7804163E+02 5P 2.000 -1.4730565E+01 5.9205065E-01 6.4373066E-01 7.5731529E-01 1.7990264E+00 5.8219314E+02 4F* 3.000 -2.9456654E+01 3.4538235E-02 1.3922119E-01 3.4487413E-01 3.4485228E+00 7.5191033E+01 4F* 3.000 -2.9429429E+01 3.4452777E-02 1.3913392E-01 3.4480737E-01 3.4486504E+00 7.5186424E+01 4F 4.000 -2.8589583E+01 3.6586494E-02 1.4346575E-01 3.5027228E-01 3.3888547E+00 7.0271501E+01 4F 4.000 -2.8562423E+01 3.6486992E-02 1.4336277E-01 3.5019144E-01 3.3890565E+00 7.0269747E+01 5D* 2.000 -8.0554039E+00 1.0067284E+00 8.1660277E-01 8.4798788E-01 1.5714639E+00 8.0247358E+01 5D* 2.000 -7.9017370E+00 9.9704385E-01 8.1217904E-01 8.4554101E-01 1.5774679E+00 8.1024780E+01 5D 3.000 -7.4171410E+00 1.1484793E+00 8.7134025E-01 8.7592540E-01 1.5117821E+00 5.8837545E+01 5D 3.000 -7.2572535E+00 1.1386582E+00 8.6692945E-01 8.7352175E-01 1.5173748E+00 5.9398321E+01 6S 1.000 -3.6946763E+00 7.6697768E+00 2.3111607E+00 1.4383580E+00 9.2858926E-01 6S 1.000 -3.5177382E+00 7.8396286E+00 2.3320068E+00 1.4444079E+00 9.2390403E-01 6P* 1.000 -2.3355108E+00 1.2574310E+01 2.9064129E+00 1.6076630E+00 8.2151329E-01 6P* 1.000 -2.1717679E+00 1.3098489E+01 2.9552138E+00 1.6201229E+00 8.1428832E-01 6P 2.000 -1.6268220E+00 2.2537006E+01 3.8587877E+00 1.8501837E+00 6.9835136E-01 9.0732395E+01 6P 2.000 -1.4827401E+00 2.4016290E+01 3.9607223E+00 1.8726385E+00 6.8924183E-01 8.7643359E+01 5F* 3.000 -3.8350456E-01 1.3878954E+01 2.4033759E+00 1.3876107E+00 9.7135175E-01 6.5008688E+00 5F* 0.000 -2.1281277E-01 1.9292364E+01 2.6299075E+00 1.4321136E+00 9.5667324E-01 6.3684548E+00 5F 1.000 -3.1292503E-01 1.6881893E+01 2.5932240E+00 1.4351129E+00 9.4302400E-01 5.8758074E+00 5F 0.000 -1.4395305E-01 2.6673405E+01 2.9322050E+00 1.4975938E+00 9.2365695E-01 5.7026021E+00 6D* 1.000 -2.1216290E-01 2.4390643E+02 1.1121832E+01 3.0471875E+00 4.2776274E-01 5.2942459E+00 6D* 0.000 -1.3193105E-01 4.1934294E+02 1.3978391E+01 3.3749473E+00 3.9204805E-01 4.2823572E+00 7S 1.000 -3.3001393E-01 4.8642465E+02 1.7684881E+01 3.9538854E+00 3.1789857E-01 7S 1.000 -2.8076906E-01 6.0147652E+02 1.9493959E+01 4.1438451E+00 3.0235412E-01 TOTAL CHARGE FOR SPIN 1 : 49.0000010120638 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 46.5280680485864 TOTAL CHARGE FOR SPIN 2 : 44.0000010120623 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 42.5116759411928 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: 77.995715 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.004287 TOTAL ENERGY (RYD): -57759.139166 SUM OF EI:-3.6559535E+04 NUC:-1.4959459E+05 COUL:-1.0659144E+05 V-XC SPIN 1:-6.4607753E+02 E-XC SPIN 1:-4.9353185E+02 V-XC SPIN 2:-6.3293120E+02 E-XC SPIN 2:-4.8350855E+02 Np RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4D* 3D* 0.0000000 4D* 3D* 0.0000000 4D 3D 0.0000000 4D 3D 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5D* 3D* 0.0000000 5D* 4D* 0.0000000 5D* 3D* 0.0000000 5D* 4D* 0.0000000 5D 3D 0.0000000 5D 4D 0.0000000 5D 3D 0.0000000 5D 4D 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000 6P* 2P* 0.0000000 6P* 3P* 0.0000000 6P* 4P* 0.0000000 6P* 5P* 0.0000000 6P* 2P* 0.0000000 6P* 3P* 0.0000000 6P* 4P* 0.0000000 6P* 5P* 0.0000000 6P 2P 0.0000000 6P 3P 0.0000000 6P 4P 0.0000000 6P 5P 0.0000000 6P 2P 0.0000000 6P 3P 0.0000000 6P 4P 0.0000000 6P 5P 0.0000000 5F* 4F* 0.0000000 5F* 4F* 0.0000000 5F 4F 0.0000000 5F 4F 0.0000000 6D* 3D* 0.0000000 6D* 4D* 0.0000000 6D* 5D* 0.0000000 6D* 3D* 0.0000000 6D* 4D* 0.0000000 6D* 5D* 0.0000000 7S 1S 0.0000000 7S 2S 0.0000000 7S 3S 0.0000000 7S 4S 0.0000000 7S 5S 0.0000000 7S 6S 0.0000000 7S 1S 0.0000000 7S 2S 0.0000000 7S 3S 0.0000000 7S 4S 0.0000000 7S 5S 0.0000000 7S 6S 0.0000000 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 15.9889489722141 A.U. O RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.07E+00 1.383286E+00 -1.519036E+00 -7.340110E-01 7.61E-01 -1.00E+00 0.000000E+00 1.002445E+00 1S -37.57874 -37.57874 2S -2.96945 -2.96945 2P* -1.91508 -1.91508 2P -1.91200 -1.91200 2 350 2 6.94E-01 1.455647E+00 -1.172258E+00 -6.918624E-01 2.81E-01 -4.07E-02 2.419630E-01 2.827127E-01 1S -37.45297 -37.42429 2S -2.52211 -2.44987 2P* -1.44840 -1.37713 2P -1.44553 -1.37431 3 350 3 8.65E-02 1.512390E+00 -7.266347E-01 -6.688003E-01 5.42E-01 -5.09E-02 1.583930E-01 2.093257E-01 1S -37.71145 -37.64358 2S -1.93064 -1.71534 2P* -0.83601 -0.63165 2P -0.83318 -0.62900 4 350 4 3.45E-02 1.571346E+00 -6.159264E-01 -6.379481E-01 2.17E-01 2.78E-02 7.979194E-01 7.701467E-01 1S -37.72611 -37.64021 2S -1.81350 -1.57518 2P* -0.71701 -0.49491 2P -0.71428 -0.49244 5 350 5 4.35E-03 1.551443E+00 -6.472474E-01 -6.500721E-01 6.37E-02 -6.40E-03 7.701467E-01 7.765431E-01 1S -37.81676 -37.73001 2S -1.84575 -1.61071 2P* -0.74648 -0.52631 2P -0.74371 -0.52380 6 350 6 1.59E-03 2.274129E+00 -2.618209E-01 -2.634149E-01 6.46E-03 -7.22E-04 8.045847E-01 8.053068E-01 1S -37.82851 -37.74032 2S -1.85041 -1.61436 2P* -0.75081 -0.52970 2P -0.74804 -0.52718 7 350 7 4.48E-04 1.696241E+00 -5.929614E-01 -5.926956E-01 1.83E-03 -2.88E-04 8.171032E-01 8.173908E-01 1S -37.83491 -37.74558 2S -1.85204 -1.61498 2P* -0.75219 -0.53024 2P -0.74941 -0.52773 8 350 8 4.41E-04 1.696241E+00 -5.928617E-01 -5.926002E-01 6.35E-04 -1.42E-04 8.310434E-01 8.311855E-01 1S -37.83629 -37.74652 2S -1.85265 -1.61487 2P* -0.75266 -0.53010 2P -0.74989 -0.52758 9 350 9 2.34E-04 1.653544E+00 -6.290833E-01 -6.289363E-01 7.96E-04 1.96E-04 7.236844E-01 7.234882E-01 1S -37.83588 -37.74531 2S -1.85269 -1.61449 2P* -0.75267 -0.52968 2P -0.74989 -0.52716 10 350 10 6.41E-05 1.551443E+00 -6.490321E-01 -6.490737E-01 2.58E-04 6.01E-05 7.933683E-01 7.933083E-01 1S -37.83581 -37.74539 2S -1.85277 -1.61432 2P* -0.75272 -0.52954 2P -0.74995 -0.52703 11 350 11 1.61E-05 1.383286E+00 -8.542013E-01 -8.542150E-01 1.26E-04 4.29E-05 7.962724E-01 7.962295E-01 1S -37.83575 -37.74538 2S -1.85284 -1.61424 2P* -0.75277 -0.52947 2P -0.74999 -0.52696 12 350 12 1.10E-05 1.383286E+00 -8.542064E-01 -8.542158E-01 1.29E-05 7.62E-06 7.835180E-01 7.835103E-01 1S -37.83575 -37.74538 2S -1.85285 -1.61423 2P* -0.75278 -0.52947 2P -0.75000 -0.52695 13 350 13 1.12E-06 1.551443E+00 -6.490832E-01 -6.490839E-01 1.02E-05 3.67E-06 7.380323E-01 7.380286E-01 1S -37.83575 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 14 350 14 3.55E-07 1.297873E+00 -9.935940E-01 -9.935944E-01 8.22E-07 -2.55E-07 7.786242E-01 7.786244E-01 1S -37.83576 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 15 350 15 3.06E-07 1.653544E+00 -6.289197E-01 -6.289195E-01 4.64E-07 -1.18E-07 8.016105E-01 8.016106E-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= 2.08000 R*V= -1.52136 V= -0.73142 FOR SPIN 2 R-MT= 2.08000 R*V= -1.34284 V= -0.64560 O RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -3.7835755E+01 7.6382251E-03 5.3926207E-02 1.9972062E-01 7.6300550E+00 1S 1.000 -3.7745367E+01 7.5538754E-03 5.3673211E-02 1.9930629E-01 7.6414356E+00 2S 1.000 -1.8528467E+00 4.7755599E+00 1.5469883E+00 1.1285282E+00 1.2945608E+00 2S 1.000 -1.6142263E+00 5.5224181E+00 1.6413489E+00 1.1587287E+00 1.2622102E+00 2P* 1.000 -7.5277635E-01 1.0602599E+01 1.9998196E+00 1.2295297E+00 1.1278179E+00 2P* 1.000 -5.2946061E-01 1.6716624E+01 2.4110529E+00 1.3331323E+00 1.0679125E+00 2P 2.000 -7.4999904E-01 1.0674044E+01 2.0064156E+00 1.2315543E+00 1.1257283E+00 5.2773517E+00 2P 0.000 -5.2694706E-01 1.6859049E+01 2.4209076E+00 1.3357983E+00 1.0656640E+00 4.7785449E+00 TOTAL CHARGE FOR SPIN 1 : 5.00000000000088 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 4.61152774067424 TOTAL CHARGE FOR SPIN 2 : 3.00000000000095 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 2.78667396653318 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): -150.116890 SUM OF EI:-8.1830430E+01 NUC:-3.5640717E+02 COUL:-2.1032411E+02 V-XC SPIN 1:-1.2609735E+01 E-XC SPIN 1:-9.8188395E+00 V-XC SPIN 2:-8.8362189E+00 E-XC SPIN 2:-6.8720448E+00 O RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000