LEAD [XE]4F(14)6S(2)5D(10)6P(2), 3P CHARGE = 82.000000 SYMMETRY SPECIES S P D F NUMBER OF BASIS FUNCTIONS 27 23 15 10 NUMBER OF CLOSED SHELLS 6 4 3 1 NUMBER OF OPEN SHELLS 0 1 0 0 OPEN SHELL OCCUPATION NUMBER 0 2 0 0 *** FINAL SCF RESULTS *** E =-20887.626301558 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S 5S 6S BASIS/ORB.ENERGY -3254.9803000 -587.8846900 -143.7868200 -33.9981530 -6.1437570 -0.5622533 S 2.3499268D+11 0.0000049 -0.0000019 0.0000009 0.0000005 0.0000002 -0.0000001 S 2.2281446D+10 0.0000197 -0.0000078 0.0000038 0.0000019 0.0000009 -0.0000003 S 3.3921974D+09 0.0000604 -0.0000239 0.0000115 0.0000058 0.0000026 -0.0000009 S 6.6184910D+08 0.0001608 -0.0000636 0.0000306 0.0000154 0.0000069 -0.0000023 S 1.5342763D+08 0.0003863 -0.0001525 0.0000734 0.0000370 0.0000166 -0.0000056 S 4.0151044D+07 0.0008693 -0.0003430 0.0001651 0.0000833 0.0000374 -0.0000125 S 1.1448208D+07 0.0018766 -0.0007405 0.0003565 0.0001798 0.0000807 -0.0000271 S 3.4834135D+06 0.0038967 -0.0015408 0.0007419 0.0003743 0.0001679 -0.0000564 S 1.1232785D+06 0.0078676 -0.0031211 0.0015042 0.0007589 0.0003405 -0.0001143 S 3.8012709D+05 0.0155183 -0.0062069 0.0029940 0.0015113 0.0006782 -0.0002277 S 1.3532618D+05 0.0298622 -0.0120795 0.0058424 0.0029498 0.0013236 -0.0004445 S 5.0509879D+04 0.0566872 -0.0234868 0.0113914 0.0057593 0.0025857 -0.0008681 S 1.9673845D+04 0.1055539 -0.0452025 0.0220924 0.0111786 0.0050184 -0.0016854 S 7.9748712D+03 0.1871273 -0.0858685 0.0423469 0.0215109 0.0096698 -0.0032472 S 3.3526520D+03 0.2917519 -0.1480110 0.0747406 0.0380880 0.0171268 -0.0057539 S 1.4595502D+03 0.3250958 -0.1980120 0.1026415 0.0529184 0.0238828 -0.0080261 S 6.5829504D+02 0.1794506 -0.0553198 0.0230343 0.0105913 0.0046054 -0.0015374 S 2.8203427D+02 0.0237908 0.4374686 -0.3681381 -0.2120037 -0.0982495 0.0331845 S 1.3054573D+02 -0.0018474 0.5880933 -0.6407931 -0.4072018 -0.1940712 0.0659323 S 5.4944971D+01 0.0008994 0.1332676 0.3034166 0.3199211 0.1719559 -0.0598086 S 2.8651790D+01 -0.0005932 -0.0189234 0.9049897 1.1225263 0.6358522 -0.2230797 S 1.1942760D+01 0.0002990 0.0076708 0.1708791 -0.3805805 -0.3407166 0.1281006 S 6.1563706D+00 -0.0001534 -0.0038709 -0.0214538 -1.0392912 -1.1190254 0.4559374 S 2.0214087D+00 0.0000587 0.0013960 0.0063288 -0.0986602 0.7133371 -0.4389304 S 9.9548772D-01 -0.0000299 -0.0006904 -0.0030730 0.0217778 0.7385776 -0.5225588 S 2.3245102D-01 0.0000073 0.0001680 0.0007012 -0.0040802 0.0337980 0.7171527 S 8.7367227D-02 -0.0000028 -0.0000639 -0.0002647 0.0014844 -0.0072886 0.5475533 P 2P 3P 4P 5P 6P BASIS/ORB.ENERGY -506.3154900 -119.9557300 -26.0286320 -3.8379694 -0.2505977 P 5.8513559D+07 0.0000158 -0.0000082 -0.0000041 -0.0000017 -0.0000004 P 8.2879185D+06 0.0000518 -0.0000268 -0.0000135 -0.0000057 -0.0000014 P 1.6942523D+06 0.0001501 -0.0000778 -0.0000391 -0.0000164 -0.0000041 P 4.2539473D+05 0.0004094 -0.0002127 -0.0001069 -0.0000449 -0.0000113 P 1.2391025D+05 0.0010957 -0.0005710 -0.0002874 -0.0001207 -0.0000303 P 4.0684536D+04 0.0029339 -0.0015366 -0.0007742 -0.0003249 -0.0000815 P 1.4808510D+04 0.0079023 -0.0041685 -0.0021038 -0.0008843 -0.0002225 P 5.8928396D+03 0.0212231 -0.0113270 -0.0057338 -0.0024074 -0.0006034 P 2.5263830D+03 0.0553368 -0.0300950 -0.0152995 -0.0064456 -0.0016241 P 1.1515518D+03 0.1313306 -0.0737591 -0.0378137 -0.0159120 -0.0039841 P 5.5116897D+02 0.2569271 -0.1508887 -0.0782091 -0.0331349 -0.0083743 P 2.7427899D+02 0.3564697 -0.2171160 -0.1137658 -0.0479767 -0.0119480 P 1.4044470D+02 0.2786380 -0.1025459 -0.0404566 -0.0162966 -0.0043387 P 7.2545970D+01 0.0872419 0.2938386 0.2344134 0.1102505 0.0288014 P 3.8664235D+01 0.0044116 0.5441196 0.4643074 0.2166272 0.0538616 P 2.0608668D+01 0.0010151 0.2719660 0.0361915 -0.0076796 -0.0002618 P 1.0667929D+01 -0.0006324 0.0336477 -0.6165743 -0.4263821 -0.1203162 P 5.5198214D+00 0.0002497 0.0009608 -0.4966124 -0.3497238 -0.0864136 P 2.5679298D+00 -0.0001254 -0.0000477 -0.0741429 0.4305505 0.1360621 P 1.2440634D+00 0.0000680 -0.0000345 0.0029829 0.6358482 0.2654861 P 5.6570886D-01 -0.0000227 -0.0000190 -0.0014156 0.1978740 -0.0218788 P 1.7276808D-01 0.0000063 0.0000031 0.0003351 0.0076321 -0.5943590 P 5.7668369D-02 -0.0000020 -0.0000008 -0.0000937 -0.0003210 -0.5114442 D 3D 4D 5D BASIS/ORB.ENERGY -94.4930180 -16.4039470 -1.0729339 D 1.6085869D+04 0.0001907 0.0001008 0.0000346 D 4.1933524D+03 0.0013207 0.0006987 0.0002397 D 1.5044436D+03 0.0068803 0.0036679 0.0012629 D 6.3847001D+02 0.0279048 0.0149807 0.0051533 D 3.0013277D+02 0.0874068 0.0477819 0.0165341 D 1.5055759D+02 0.2068213 0.1144634 0.0395828 D 7.8122687D+01 0.3446156 0.1872135 0.0648174 D 4.1359848D+01 0.3484568 0.1407789 0.0437880 D 2.1886127D+01 0.1665518 -0.1615378 -0.0778407 D 1.1382111D+01 0.0274153 -0.4677500 -0.2045900 D 5.8721267D+00 0.0013358 -0.4002848 -0.1455253 D 2.9223768D+00 0.0001197 -0.1158987 0.1989093 D 1.3859686D+00 0.0000110 -0.0064080 0.4830012 D 6.1337030D-01 -0.0000069 -0.0006049 0.4065559 D 2.4333943D-01 0.0000022 0.0001535 0.1280734 F 4F BASIS/ORB.ENERGY -5.8288055 F 1.2930021D+03 0.0002319 F 4.4341623D+02 0.0021015 F 1.8994925D+02 0.0117304 F 9.1874226D+01 0.0432809 F 4.7213791D+01 0.1156225 F 2.5138176D+01 0.2277850 F 1.3351898D+01 0.3280388 F 6.8580381D+00 0.3387534 F 3.3099138D+00 0.2060610 F 1.4143033D+00 0.0510319