PROTOACTINIUM [RN]7S(2)6D(1)5F(2), 4J
CHARGE = 91.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 35 26 18 13
NUMBER OF CLOSED SHELLS 7 5 3 1
NUMBER OF OPEN SHELLS 0 0 1 1
OPEN SHELL OCCUPATION NUMBER 0 0 1 2
*** FINAL SCF RESULTS ***
E =-27225.991304740
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -4169.8848000 -782.6521200 -199.9220400 -52.2293630 -12.0162800 -2.0448556 -0.1937969
S 3.2665313D+12 0.0000016 -0.0000007 0.0000003 0.0000002 -0.0000001 0.0000000 0.0000000
S 3.1047682D+11 0.0000066 -0.0000028 0.0000013 0.0000007 -0.0000003 0.0000002 0.0000000
S 4.8590502D+10 0.0000192 -0.0000080 0.0000039 0.0000020 -0.0000010 0.0000004 -0.0000001
S 1.0009456D+10 0.0000478 -0.0000199 0.0000097 0.0000050 -0.0000025 0.0000011 -0.0000003
S 2.4966177D+09 0.0001055 -0.0000439 0.0000214 0.0000111 -0.0000054 0.0000024 -0.0000007
S 7.2471686D+08 0.0002093 -0.0000868 0.0000424 0.0000219 -0.0000108 0.0000047 -0.0000014
S 2.4149867D+08 0.0003813 -0.0001580 0.0000771 0.0000399 -0.0000196 0.0000086 -0.0000026
S 8.6685553D+07 0.0007152 -0.0002961 0.0001444 0.0000748 -0.0000367 0.0000162 -0.0000049
S 3.0891912D+07 0.0014144 -0.0005852 0.0002854 0.0001478 -0.0000726 0.0000320 -0.0000097
S 1.0737389D+07 0.0028014 -0.0011594 0.0005655 0.0002928 -0.0001439 0.0000634 -0.0000192
S 3.7214073D+06 0.0054166 -0.0022451 0.0010954 0.0005672 -0.0002788 0.0001228 -0.0000372
S 1.3137450D+06 0.0101987 -0.0042429 0.0020715 0.0010728 -0.0005272 0.0002322 -0.0000703
S 4.7991737D+05 0.0185122 -0.0077548 0.0037906 0.0019638 -0.0009653 0.0004252 -0.0001288
S 1.8460185D+05 0.0321830 -0.0136410 0.0066816 0.0034629 -0.0017020 0.0007496 -0.0002271
S 7.5356435D+04 0.0537429 -0.0232043 0.0114023 0.0059159 -0.0029095 0.0012818 -0.0003881
S 3.2757509D+04 0.0857192 -0.0380800 0.0188081 0.0097662 -0.0048010 0.0021143 -0.0006409
S 1.5103318D+04 0.1313120 -0.0608419 0.0302748 0.0157634 -0.0077642 0.0034228 -0.0010354
S 7.2582067D+03 0.1923062 -0.0949899 0.0478466 0.0249540 -0.0122711 0.0054021 -0.0016396
S 3.5789871D+03 0.2516258 -0.1361650 0.0697784 0.0366442 -0.0181172 0.0080001 -0.0024152
S 1.8033247D+03 0.2560746 -0.1523655 0.0796515 0.0418404 -0.0205434 0.0090250 -0.0027519
S 9.2423847D+02 0.1625943 -0.0588686 0.0242014 0.0120843 -0.0060987 0.0027513 -0.0007945
S 4.6958869D+02 0.0416969 0.2406796 -0.1941744 -0.1149164 0.0590596 -0.0264024 0.0079247
S 2.4308611D+02 0.0003817 0.5249075 -0.5195982 -0.3222817 0.1650611 -0.0731703 0.0223878
S 1.2633580D+02 0.0010348 0.3342017 -0.3768564 -0.2581710 0.1412447 -0.0644931 0.0191608
S 7.0381385D+01 -0.0008434 0.0411376 0.4550166 0.4651480 -0.2839268 0.1331441 -0.0396945
S 3.9225458D+01 0.0005565 0.0104551 0.7345409 0.9808746 -0.6081754 0.2804001 -0.0875446
S 2.1170961D+01 -0.0004052 -0.0058190 0.2443485 0.1140327 -0.0786177 0.0474628 -0.0112267
S 1.2267199D+01 0.0002789 0.0036760 -0.0004472 -0.9488753 1.0503496 -0.5828457 0.1770898
S 6.8095844D+00 -0.0001334 -0.0018645 0.0072220 -0.5476567 0.7563876 -0.4258701 0.1428795
S 3.2116152D+00 0.0000585 0.0008367 -0.0027964 -0.0425278 -0.9823424 0.8263841 -0.2915767
S 1.6377547D+00 -0.0000304 -0.0004209 0.0012349 0.0029798 -0.6797565 0.8660999 -0.3033378
S 7.5934918D-01 0.0000120 0.0001681 -0.0005000 -0.0009826 -0.0294765 -0.7100851 0.3021296
S 3.3378608D-01 -0.0000037 -0.0000528 0.0001615 0.0003233 -0.0031246 -0.8569087 0.6014330
S 7.6231056D-02 0.0000009 0.0000127 -0.0000378 -0.0000583 0.0007074 -0.0436015 -0.4766402
S 3.0633838D-02 -0.0000004 -0.0000051 0.0000152 0.0000236 -0.0002963 0.0103735 -0.7509631
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -656.7446500 -164.3158900 -40.3725970 -8.2625293 -1.0401835
P 5.1155543D+08 0.0000058 -0.0000031 -0.0000016 -0.0000008 0.0000003
P 7.2013448D+07 0.0000183 -0.0000097 -0.0000050 -0.0000024 0.0000009
P 1.4731866D+07 0.0000502 -0.0000265 -0.0000138 -0.0000065 0.0000026
P 3.6188316D+06 0.0001274 -0.0000673 -0.0000350 -0.0000166 0.0000066
P 1.0316510D+06 0.0003032 -0.0001605 -0.0000834 -0.0000396 0.0000157
P 3.2847411D+05 0.0007114 -0.0003775 -0.0001964 -0.0000932 0.0000370
P 1.1439335D+05 0.0016585 -0.0008834 -0.0004601 -0.0002182 0.0000866
P 4.3203876D+04 0.0038804 -0.0020775 -0.0010833 -0.0005142 0.0002042
P 1.7519478D+04 0.0091902 -0.0049579 -0.0025904 -0.0012293 0.0004882
P 7.5703645D+03 0.0217747 -0.0118778 -0.0062225 -0.0029582 0.0011746
P 3.4589058D+03 0.0509905 -0.0283039 -0.0148945 -0.0070786 0.0028130
P 1.6540049D+03 0.1123138 -0.0640557 -0.0339404 -0.0161897 0.0064314
P 8.2522297D+02 0.2133094 -0.1263289 -0.0676109 -0.0322492 0.0128308
P 4.2701621D+02 0.3149912 -0.1936914 -0.1047991 -0.0503388 0.0200097
P 2.2743693D+02 0.3034825 -0.1611618 -0.0817023 -0.0380700 0.0151281
P 1.2370313D+02 0.1510578 0.1004042 0.0977468 0.0521428 -0.0213897
P 6.8182918D+01 0.0268138 0.4580349 0.3935582 0.2138358 -0.0870234
P 3.7992905D+01 0.0010561 0.4326492 0.3490388 0.1766511 -0.0717370
P 2.0963068D+01 -0.0001408 0.1351559 -0.2695275 -0.2145698 0.0956550
P 1.1382522D+01 -0.0000274 0.0095502 -0.6666986 -0.5944244 0.2693033
P 6.1580668D+00 -0.0000283 0.0005961 -0.2985310 -0.1115673 0.0315667
P 3.1837911D+00 0.0000243 -0.0003107 -0.0282191 0.6883278 -0.4473503
P 1.6238247D+00 -0.0000056 0.0000455 -0.0003701 0.5053151 -0.3436844
P 7.4761205D-01 0.0000038 -0.0000336 0.0000140 0.0648255 0.4106699
P 3.4721579D-01 -0.0000015 0.0000142 0.0000316 -0.0005661 0.6622767
P 1.4339047D-01 0.0000004 -0.0000036 -0.0000088 0.0002029 0.1942369
D 3D 4D 5D 6D
BASIS/ORB.ENERGY -130.7812800 -27.5396430 -3.9244007 -0.2237298
D 3.8409563D+04 0.0000885 0.0000492 0.0000214 -0.0000059
D 9.6913974D+03 0.0005519 0.0003080 0.0001339 -0.0000367
D 3.4200290D+03 0.0026528 0.0014851 0.0006455 -0.0001770
D 1.4306456D+03 0.0109394 0.0061705 0.0026895 -0.0007368
D 6.5802200D+02 0.0386320 0.0219920 0.0095946 -0.0026322
D 3.2226426D+02 0.1102281 0.0639338 0.0280453 -0.0076904
D 1.6657757D+02 0.2325512 0.1358776 0.0596015 -0.0163690
D 8.9902299D+01 0.3378412 0.1905208 0.0831500 -0.0227596
D 5.0468770D+01 0.2999046 0.1118133 0.0399837 -0.0106563
D 2.8934401D+01 0.1487848 -0.1520498 -0.0976347 0.0282930
D 1.6201400D+01 0.0338297 -0.4287431 -0.2501581 0.0713081
D 8.9418322D+00 0.0012275 -0.4080603 -0.2025746 0.0558282
D 4.7686737D+00 0.0005439 -0.1422641 0.2114477 -0.0780282
D 2.4451016D+00 -0.0002210 -0.0111406 0.5470107 -0.1949123
D 1.1951296D+00 0.0000891 -0.0003948 0.3671496 -0.0901500
D 5.2559086D-01 -0.0000337 0.0002108 0.0669237 0.2906214
D 2.0145363D-01 0.0000112 -0.0000404 -0.0005463 0.5653686
D 6.8888718D-02 -0.0000036 0.0000209 0.0001481 0.3622849
F 4F 5F
BASIS/ORB.ENERGY -14.0856430 -0.3177597
F 3.2508191D+03 -0.0000861 -0.0000244
F 7.9895277D+02 -0.0013384 -0.0003812
F 3.0443716D+02 -0.0093181 -0.0026521
F 1.3804992D+02 -0.0407282 -0.0116549
F 6.7860968D+01 -0.1213332 -0.0347537
F 3.5045052D+01 -0.2507246 -0.0709401
F 1.8387982D+01 -0.3522780 -0.0912241
F 9.6048780D+00 -0.3262686 -0.0567478
F 4.8414391D+00 -0.1628622 0.1062203
F 2.2255853D+00 -0.0270092 0.3284036
F 9.7233758D-01 0.0004027 0.4185121
F 3.9388383D-01 -0.0003955 0.3311042
F 1.3942158D-01 0.0000902 0.1518744