-------------------------------------------------------------------------------------------------------
HYDROGEN 1S(1), 2S
CHARGE = 1.000000
SYMMETRY SPECIES S
NUMBER OF BASIS FUNCTIONS 6
NUMBER OF CLOSED SHELLS 0
NUMBER OF OPEN SHELLS 1
OPEN SHELL OCCUPATION NUMBER 1
*** FINAL SCF RESULTS ***
E = -0.499952177
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S
BASIS/ORB.ENERGY -0.4999522
S 8.2932759D+01 0.0020043
S 1.2452437D+01 0.0152888
S 2.8330596D+00 0.0753169
S 8.0001038D-01 0.2563345
S 2.5859498D-01 0.4976187
S 8.9969184D-02 0.2967561
-------------------------------------------------------------------------------------------------------
HELIUM 1S(2), 1S
CHARGE = 2.000000
SYMMETRY SPECIES S
NUMBER OF BASIS FUNCTIONS 6
NUMBER OF CLOSED SHELLS 1
NUMBER OF OPEN SHELLS 0
OPEN SHELL OCCUPATION NUMBER 0
*** FINAL SCF RESULTS ***
E = -2.861253228
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S
BASIS/ORB.ENERGY -0.9176327
S 2.3423121D+02 0.0026101
S 3.5178392D+01 0.0195509
S 7.9910313D+00 0.0910179
S 2.2124420D+00 0.2720138
S 6.6706612D-01 0.4780090
S 2.0894799D-01 0.3078198
-------------------------------------------------------------------------------------------------------
LITHIUM 1S(2)2S(1), 2S
CHARGE = 3.000000
SYMMETRY SPECIES S
NUMBER OF BASIS FUNCTIONS 12
NUMBER OF CLOSED SHELLS 1
NUMBER OF OPEN SHELLS 1
OPEN SHELL OCCUPATION NUMBER 1
*** FINAL SCF RESULTS ***
E = -7.433370144
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S
BASIS/ORB.ENERGY -2.4778426 -0.1963357
S 7.2374275D+03 0.0001294 -0.0000202
S 1.0797167D+03 0.0008446 -0.0001320
S 2.4550191D+02 0.0043113 -0.0006759
S 6.9535877D+01 0.0176301 -0.0027740
S 2.2661995D+01 0.0592836 -0.0094992
S 8.1311063D+00 0.1587099 -0.0263036
S 3.1001323D+00 0.3159007 -0.0572085
S 1.2283838D+00 0.4011539 -0.0951622
S 4.9395016D-01 0.1992589 -0.1215708
S 9.3077167D-02 0.0096482 0.3011788
S 4.5958947D-02 -0.0052404 0.5511039
S 2.1498396D-02 0.0017083 0.2512361
-------------------------------------------------------------------------------------------------------
BERYLLIUM 1S(2)2S(2), 1S
CHARGE = 4.000000
SYMMETRY SPECIES S
NUMBER OF BASIS FUNCTIONS 12
NUMBER OF CLOSED SHELLS 2
NUMBER OF OPEN SHELLS 0
OPEN SHELL OCCUPATION NUMBER 0
*** FINAL SCF RESULTS ***
E = -14.575483926
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S
BASIS/ORB.ENERGY -4.7331763 -0.3093051
S 1.4682369D+04 0.0001303 -0.0000237
S 2.1819292D+03 0.0007660 -0.0001401
S 4.9572119D+02 0.0038229 -0.0006959
S 1.4041641D+02 0.0156043 -0.0028835
S 4.5765949D+01 0.0530626 -0.0098524
S 1.6453927D+01 0.1457940 -0.0286399
S 6.3169932D+00 0.3026836 -0.0637870
S 2.5345931D+00 0.4046899 -0.1171951
S 1.0353655D+00 0.2222588 -0.1210940
S 2.5279254D-01 0.0129795 0.2535158
S 1.0516439D-01 -0.0046937 0.5818290
S 4.2606883D-02 0.0012437 0.2916449
-------------------------------------------------------------------------------------------------------
BORON 1S(2)2S(2)2P(1), 2P
CHARGE = 5.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 12 8
NUMBER OF CLOSED SHELLS 2 0
NUMBER OF OPEN SHELLS 0 1
OPEN SHELL OCCUPATION NUMBER 0 1
*** FINAL SCF RESULTS ***
E = -24.535711382
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S
BASIS/ORB.ENERGY -7.6969453 -.4948779
1S .3809521D+05 .0000977 -.0000197
1S .4713533D+04 .0006028 -.0001221
1S .9719215D+03 .0031308 -.0006323
1S .2612165D+03 .0133117 -.0027210
1S .8261030D+02 .0468906 -.0096579
1S .2912811D+02 .1342026 -.0291347
1S .1104641D+02 .2922376 -.0686372
1S .4400495D+01 .4102157 -.1297172
1S .1793004D+01 .2415959 -.1316558
1S .4897471D+00 .0178924 .2395955
1S .1972850D+00 -.0046007 .5866630
1S .7672040D-01 .0012957 .3123118
P 2P
BASIS/ORB.ENERGY -.3096940
2P .8273725D+02 .0006308
2P .1722964D+02 .0060338
2P .5041892D+01 .0284572
2P .1717029D+01 .1020531
2P .6399337D+00 .2534664
2P .2545549D+00 .4056025
2P .1000740D+00 .3623709
2P .3933259D-01 .0774058
-------------------------------------------------------------------------------------------------------
CARBON 1S(2)2S(2)2P(2), 3P
CHARGE = 6.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 12 8
NUMBER OF CLOSED SHELLS 2 0
NUMBER OF OPEN SHELLS 0 1
OPEN SHELL OCCUPATION NUMBER 0 2
*** FINAL SCF RESULTS ***
E = -37.703466750
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S
BASIS/ORB.ENERGY -11.3294310 -.7060722
1S .4281244D+05 .0001330 -.0000283
1S .6170525D+04 .0006696 -.0001433
1S .1361934D+04 .0032239 -.0006867
1S .3747053D+03 .0134673 -.0029113
1S .1190430D+03 .0474609 -.0103172
1S .4198011D+02 .1362633 -.0314258
1S .1595411D+02 .2957374 -.0739512
1S .6408074D+01 .4077459 -.1395529
1S .2638249D+01 .2357857 -.1275933
1S .7547545D+00 .0184085 .2586049
1S .3002709D+00 -.0038260 .5796857
1S .1157963D+00 .0011824 .3065924
P 2P
BASIS/ORB.ENERGY -.4330950
2P .9247090D+02 .0010569
2P .2214174D+02 .0078609
2P .7039883D+01 .0347017
2P .2562563D+01 .1110770
2P .1021046D+01 .2540236
2P .4197796D+00 .3814703
2P .1737491D+00 .3449303
2P .6945801D-01 .1085832
-------------------------------------------------------------------------------------------------------
NITROGEN 1S(2)2S(2)2P(3), 4S
CHARGE = 7.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 12 8
NUMBER OF CLOSED SHELLS 2 0
NUMBER OF OPEN SHELLS 0 1
OPEN SHELL OCCUPATION NUMBER 0 3
*** FINAL SCF RESULTS ***
E = -54.429980222
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S
BASIS/ORB.ENERGY -15.6370550 -0.9462512
S 4.8826840D+04 0.0001741 -0.0000384
S 7.2247520D+03 0.0008232 -0.0001823
S 1.6347500D+03 0.0037639 -0.0008296
S 4.6257430D+02 0.0149745 -0.0033556
S 1.5111380D+02 0.0508005 -0.0114498
S 5.4494730D+01 0.1416139 -0.0340499
S 2.1114050D+01 0.2997938 -0.0785096
S 8.6208790D+00 0.4020946 -0.1459149
S 3.5983780D+00 0.2257692 -0.1212977
S 1.0772050D+00 0.0181184 0.2682677
S 4.2258370D-01 -0.0029319 0.5829653
S 1.5943640D-01 0.0010056 0.2982498
P 2P
BASIS/ORB.ENERGY -0.5672261
P 5.6295490D+02 0.0001355
P 7.9426320D+01 0.0023242
P 2.0132560D+01 0.0160947
P 6.3655350D+00 0.0684727
P 2.2806870D+00 0.2016746
P 8.6447220D-01 0.3739485
P 3.2919430D-01 0.4093448
P 1.2069820D-01 0.1759819
-------------------------------------------------------------------------------------------------------
OXYGEN 1S(2)2S(2)2P(4), 3P
CHARGE = 8.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 12 8
NUMBER OF CLOSED SHELLS 2 0
NUMBER OF OPEN SHELLS 0 1
OPEN SHELL OCCUPATION NUMBER 0 4
*** FINAL SCF RESULTS ***
E = -74.861352001
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S
BASIS/ORB.ENERGY -20.6833120 -1.2461006
S 1.0923490D+05 0.0001217 -0.0000276
S 1.5421330D+04 0.0005400 -0.0001231
S 3.2728280D+03 0.0024511 -0.0005555
S 8.7010720D+02 0.0102669 -0.0023660
S 2.6827060D+02 0.0377960 -0.0087062
S 9.1492820D+01 0.1166062 -0.0285008
S 3.3617400D+01 0.2773524 -0.0728022
S 1.3046480D+01 0.4218986 -0.1491252
S 5.2035230D+00 0.2677807 -0.1395426
S 1.4774290D+00 0.0241023 0.2652784
S 5.7775210D-01 -0.0044785 0.5898264
S 2.1267430D-01 0.0014688 0.2955465
P 2P
BASIS/ORB.ENERGY -0.6314461
P 3.6640670D+02 0.0003957
P 6.6279560D+01 0.0047148
P 1.8745580D+01 0.0263073
P 6.4268600D+00 0.0963098
P 2.4445130D+00 0.2384549
P 9.5771700D-01 0.3777412
P 3.6884010D-01 0.3689625
P 1.3644960D-01 0.1495526
-------------------------------------------------------------------------------------------------------
FLUORINE 1S(2)2S(2)2P(5), 2P
CHARGE = 9.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 12 8
NUMBER OF CLOSED SHELLS 2 0
NUMBER OF OPEN SHELLS 0 1
OPEN SHELL OCCUPATION NUMBER 0 5
*** FINAL SCF RESULTS ***
E = -99.496033584
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S
BASIS/ORB.ENERGY -26.4073140 -1.5755631
S 1.1049550D+05 0.0001633 -0.0000378
S 1.5883580D+04 0.0006918 -0.0001611
S 3.5492390D+03 0.0029074 -0.0006727
S 9.8969550D+02 0.0113741 -0.0026796
S 3.1932050D+02 0.0393741 -0.0092684
S 1.1337070D+02 0.1157825 -0.0289983
S 4.2968910D+01 0.2708393 -0.0727212
S 1.6933990D+01 0.4178100 -0.1504609
S 6.7785120D+00 0.2738892 -0.1421046
S 1.9343030D+00 0.0262721 0.2671760
S 7.5047140D-01 -0.0047615 0.5926633
S 2.7320820D-01 0.0016021 0.2927879
P 2P
BASIS/ORB.ENERGY -0.7293400
P 3.4519790D+02 0.0006124
P 7.4125440D+01 0.0056268
P 2.2561850D+01 0.0288925
P 7.9804130D+00 0.1031980
P 3.0727400D+00 0.2457403
P 1.2100660D+00 0.3742403
P 4.6432470D-01 0.3603010
P 1.6923000D-01 0.1512699
-------------------------------------------------------------------------------------------------------
NEON 1S(2)2S(2)2P(6), 1S
CHARGE = 10.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 12 8
NUMBER OF CLOSED SHELLS 2 1
NUMBER OF OPEN SHELLS 0 0
OPEN SHELL OCCUPATION NUMBER 0 0
*** FINAL SCF RESULTS ***
E = -128.684089534
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S
BASIS/ORB.ENERGY -32.8115270 -1.9354010
S 1.0027703D+05 0.0002301 -0.0000541
S 1.5024777D+04 0.0009442 -0.0002231
S 3.4194243D+03 0.0039169 -0.0009214
S 9.6833099D+02 0.0150440 -0.0036033
S 3.1576162D+02 0.0506811 -0.0122007
S 1.1381543D+02 0.1415561 -0.0365407
S 4.4142643D+01 0.3015704 -0.0851788
S 1.8081932D+01 0.4014370 -0.1581241
S 7.5854437D+00 0.2227955 -0.1160160
S 2.3503864D+00 0.0191502 0.2965008
S 9.0552447D-01 -0.0022686 0.5861880
S 3.3151899D-01 0.0009763 0.2735738
P 2P
BASIS/ORB.ENERGY -0.8496043
P 2.9874009D+02 0.0010899
P 7.0702612D+01 0.0084663
P 2.2515939D+01 0.0396798
P 8.2802704D+00 0.1273139
P 3.2879672D+00 0.2691812
P 1.3221027D+00 0.3712341
P 5.1743659D-01 0.3298036
P 1.9198390D-01 0.1281071
-------------------------------------------------------------------------------------------------------
SODIUM K(2)L(8)3S(1), 2S
CHARGE = 11.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 16 11
NUMBER OF CLOSED SHELLS 2 1
NUMBER OF OPEN SHELLS 1 0
OPEN SHELL OCCUPATION NUMBER 1 0
*** FINAL SCF RESULTS ***
E = -162.068053304
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S
BASIS/ORB.ENERGY -40.5371590 -2.8048964 -0.1823184
S 5.0537790D+08 0.0000009 -0.0000002 0.0000000
S 3.5490950D+05 0.0001046 -0.0000256 -0.0000039
S 4.9559050D+04 0.0003971 -0.0000972 -0.0000146
S 1.0648830D+04 0.0014924 -0.0003672 -0.0000551
S 2.8641880D+03 0.0055392 -0.0013582 -0.0002050
S 8.9995120D+02 0.0193017 -0.0048217 -0.0007233
S 3.1521240D+02 0.0598792 -0.0151217 -0.0022910
S 1.1999330D+02 0.1549282 -0.0420946 -0.0063303
S 4.8706540D+01 0.3074808 -0.0927452 -0.0142569
S 2.0732000D+01 0.3840697 -0.1621367 -0.0248682
S 8.9898210D+00 0.2049141 -0.1112899 -0.0184020
S 3.0107970D+00 0.0189263 0.2849907 0.0520755
S 1.2157860D+00 -0.0020099 0.5849984 0.1147950
S 4.8074890D-01 0.0010174 0.2825873 0.1674811
S 5.9497170D-02 -0.0001671 0.0051616 -0.6326926
S 2.3714950D-02 0.0000841 -0.0017567 -0.4660395
P 2P
BASIS/ORB.ENERGY -1.5169595
P 1.2039210D+03 0.0001697
P 2.7918010D+02 0.0013579
P 8.9503960D+01 0.0073022
P 3.3513740D+01 0.0288675
P 1.3784940D+01 0.0874884
P 6.0591920D+00 0.1928101
P 2.7675380D+00 0.2966548
P 1.2969130D+00 0.3158156
P 6.4171030D-01 0.2174861
P 3.3142390D-01 0.0928687
P 1.5156870D-01 0.0131758
-------------------------------------------------------------------------------------------------------
MAGNESIUM K(2)L(8)3S(2), 1S
CHARGE = 12.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 16 11
NUMBER OF CLOSED SHELLS 3 1
NUMBER OF OPEN SHELLS 0 0
OPEN SHELL OCCUPATION NUMBER 0 0
*** FINAL SCF RESULTS ***
E = -199.921720023
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S
BASIS/ORB.ENERGY -49.1164370 -3.7795254 -0.2533505
S 1.6940680D+06 0.0000409 -0.0000104 -0.0000020
S 1.9233690D+05 0.0001624 -0.0000412 -0.0000079
S 3.9966580D+04 0.0005057 -0.0001282 -0.0000247
S 1.0658150D+04 0.0016602 -0.0004227 -0.0000815
S 3.2031780D+03 0.0056951 -0.0014490 -0.0002786
S 1.0644670D+03 0.0189089 -0.0048813 -0.0009435
S 3.8524090D+02 0.0569286 -0.0149340 -0.0028729
S 1.4966940D+02 0.1464135 -0.0409087 -0.0079635
S 6.1396250D+01 0.2948228 -0.0920185 -0.0178703
S 2.6307710D+01 0.3833976 -0.1614845 -0.0325137
S 1.1481140D+01 0.2232379 -0.1314242 -0.0264202
S 4.1640140D+00 0.0252294 0.2187985 0.0477700
S 1.7538990D+00 -0.0021028 0.5828543 0.1612811
S 7.1374240D-01 0.0011183 0.3494029 0.2017332
S 1.1313050D-01 -0.0001740 0.0100994 -0.5961927
S 4.0721010D-02 0.0000771 -0.0031912 -0.5327349
P 2P
BASIS/ORB.ENERGY -2.2804445
P 1.2134440D+03 -0.0002479
P 2.7466330D+02 -0.0020541
P 8.7111880D+01 -0.0108897
P 3.2753450D+01 -0.0411937
P 1.3630200D+01 -0.1169983
P 6.0397180D+00 -0.2373102
P 2.7455230D+00 -0.3388711
P 1.2383500D+00 -0.3441383
P 9.0131990D-01 0.0369074
P 5.8515990D-01 -0.1675183
P 2.3001770D-01 -0.0184309
-------------------------------------------------------------------------------------------------------
ALUMINUM K(2)L(8)3S(2)3P(1), 2P
CHARGE = 13.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 16 11
NUMBER OF CLOSED SHELLS 3 1
NUMBER OF OPEN SHELLS 0 1
OPEN SHELL OCCUPATION NUMBER 0 1
*** FINAL SCF RESULTS ***
E = -242.313123200
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S
BASIS/ORB.ENERGY -58.6202430 -4.9282867 -0.3941824
S 1.4629480D+06 0.0000535 -0.0000140 -0.0000032
S 1.9152620D+05 0.0001987 -0.0000519 -0.0000120
S 3.7762870D+04 0.0006852 -0.0001789 -0.0000412
S 9.8457790D+03 0.0021881 -0.0005737 -0.0001329
S 3.0711180D+03 0.0070158 -0.0018399 -0.0004227
S 1.0708940D+03 0.0218383 -0.0058192 -0.0013542
S 4.0689400D+02 0.0612084 -0.0166029 -0.0038102
S 1.6595320D+02 0.1477088 -0.0427940 -0.0100643
S 7.0830320D+01 0.2882614 -0.0932823 -0.0215774
S 3.1078560D+01 0.3763509 -0.1636461 -0.0401129
S 1.3714470D+01 0.2246346 -0.1356255 -0.0320189
S 5.1101110D+00 0.0269217 0.2083737 0.0523983
S 2.2218860D+00 -0.0021837 0.5781054 0.2066897
S 9.3876970D-01 0.0011545 0.3623572 0.2317678
S 1.8217580D-01 -0.0001952 0.0131123 -0.6262596
S 6.5149610D-02 0.0000763 -0.0033545 -0.5316555
P 2P 3P
BASIS/ORB.ENERGY -3.2162687 -0.2094584
P 1.3478230D+03 0.0002880 -0.0000519
P 3.1320780D+02 0.0023009 -0.0004135
P 9.7617320D+01 0.0129228 -0.0023392
P 3.5127490D+01 0.0529030 -0.0096323
P 1.3850100D+01 0.1572720 -0.0293251
P 5.7392250D+00 0.3157161 -0.0595749
P 2.4003200D+00 0.4036788 -0.0808808
P 9.9561500D-01 0.2551224 -0.0496639
P 3.3667850D-01 0.0327197 0.1963935
P 1.2119170D-01 -0.0032202 0.5530354
P 4.2488240D-02 0.0012276 0.3990669
-------------------------------------------------------------------------------------------------------
SILICON K(2)L(8)3S(2)3P(2), 3P
CHARGE = 14.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 16 11
NUMBER OF CLOSED SHELLS 3 1
NUMBER OF OPEN SHELLS 0 1
OPEN SHELL OCCUPATION NUMBER 0 2
*** FINAL SCF RESULTS ***
E = -289.458522579
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S
BASIS/ORB.ENERGY -68.9763470 -6.1821790 -0.5413992
S 1.4532050D+06 0.0000667 -0.0000178 -0.0000046
S 1.8302460D+05 0.0002489 -0.0000666 -0.0000171
S 3.7505200D+04 0.0008177 -0.0002188 -0.0000559
S 9.8992510D+03 0.0026394 -0.0007092 -0.0001825
S 3.0673790D+03 0.0085157 -0.0022918 -0.0005837
S 1.0688040D+03 0.0261926 -0.0071705 -0.0018557
S 4.0615850D+02 0.0729649 -0.0204393 -0.0051983
S 1.6487680D+02 0.1725112 -0.0520887 -0.0136655
S 7.0465290D+01 0.3148181 -0.1086411 -0.0278661
S 3.1359840D+01 0.3599734 -0.1729309 -0.0480449
S 1.4240230D+01 0.1792547 -0.1073098 -0.0267738
S 5.5168310D+00 0.0184579 0.2679652 0.0747961
S 2.4571510D+00 -0.0011922 0.5748153 0.2582519
S 1.0999210D+00 0.0007870 0.3080514 0.2123543
S 2.5729500D-01 -0.0001432 0.0117947 -0.6487283
S 9.1532160D-02 0.0000455 -0.0022364 -0.5312266
P 2P 3P
BASIS/ORB.ENERGY -4.2541900 -0.2964965
P 1.7614500D+03 0.0002832 -0.0000608
P 3.5227440D+02 0.0027537 -0.0005865
P 1.0383810D+02 0.0160379 -0.0034693
P 3.6926340D+01 0.0642406 -0.0139080
P 1.4694410D+01 0.1792795 -0.0403209
P 6.2293350D+00 0.3313769 -0.0744519
P 2.7058220D+00 0.3887278 -0.0976293
P 1.1769120D+00 0.2173788 -0.0326605
P 4.1866660D-01 0.0246143 0.2718293
P 1.6047890D-01 -0.0020769 0.5526579
P 5.9297820D-02 0.0008805 0.3192874
-------------------------------------------------------------------------------------------------------
PHOSPHORUS K(2)L(8)3S(2)3P(3), 4S
CHARGE = 15.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 16 11
NUMBER OF CLOSED SHELLS 3 1
NUMBER OF OPEN SHELLS 0 1
OPEN SHELL OCCUPATION NUMBER 0 3
*** FINAL SCF RESULTS ***
E = -341.536165018
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S
BASIS/ORB.ENERGY -80.1898310 -7.5471161 -0.6990913
S 1.4602470D+06 0.0000799 -0.0000218 -0.0000060
S 1.8357460D+05 0.0002983 -0.0000815 -0.0000224
S 3.7467910D+04 0.0009823 -0.0002683 -0.0000736
S 9.8733730D+03 0.0031603 -0.0008676 -0.0002394
S 3.0623380D+03 0.0101486 -0.0027913 -0.0007634
S 1.0676600D+03 0.0310082 -0.0086988 -0.0024129
S 4.0618090D+02 0.0851386 -0.0245254 -0.0067078
S 1.6496500D+02 0.1963054 -0.0616759 -0.0173632
S 7.0411130D+01 0.3396839 -0.1245954 -0.0345378
S 3.1296320D+01 0.3436426 -0.1832001 -0.0551420
S 1.4259500D+01 0.1354679 -0.0655892 -0.0162065
S 5.5701620D+00 0.0100754 0.3728315 0.1199906
S 2.4627800D+00 -0.0002121 0.5731492 0.3242153
S 1.1410240D+00 0.0003356 0.2005328 0.1337547
S 3.3118200D-01 -0.0000816 0.0070642 -0.6805545
S 1.1800560D-01 0.0000157 -0.0006752 -0.5112161
P 2P 3P
BASIS/ORB.ENERGY -5.3994972 -0.3909960
P 2.0882410D+03 0.0002742 -0.0000656
P 4.4994810D+02 0.0023603 -0.0005583
P 1.3483760D+02 0.0138646 -0.0033418
P 4.7843450D+01 0.0572872 -0.0137795
P 1.8974450D+01 0.1670816 -0.0419335
P 7.9999640D+00 0.3275287 -0.0822622
P 3.4517080D+00 0.4007563 -0.1127047
P 1.4990910D+00 0.2246035 -0.0327455
P 5.4416330D-01 0.0250935 0.3047042
P 2.1177930D-01 -0.0020020 0.5516408
P 7.9410370D-02 0.0007155 0.2866630
-------------------------------------------------------------------------------------------------------
SULFUR K(2)L(8)3S(2)3P(4), 3P
CHARGE = 16.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 16 11
NUMBER OF CLOSED SHELLS 3 1
NUMBER OF OPEN SHELLS 0 1
OPEN SHELL OCCUPATION NUMBER 0 4
*** FINAL SCF RESULTS ***
E = -398.589026149
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S
BASIS/ORB.ENERGY -92.2943170 -9.0535284 -0.8837449
S 1.4624900D+06 0.0000949 -0.0000264 -0.0000077
S 1.8318600D+05 0.0003547 -0.0000986 -0.0000287
S 3.7362930D+04 0.0011669 -0.0003246 -0.0000942
S 9.8356230D+03 0.0037462 -0.0010473 -0.0003048
S 3.0561810D+03 0.0119436 -0.0033512 -0.0009715
S 1.0666020D+03 0.0363168 -0.0104018 -0.0030393
S 4.0570210D+02 0.0982349 -0.0290825 -0.0084563
S 1.6515130D+02 0.2193767 -0.0714582 -0.0211813
S 7.0536460D+01 0.3597905 -0.1406737 -0.0418334
S 3.1093080D+01 0.3249012 -0.1895865 -0.0601227
S 1.3786740D+01 0.0962670 -0.0132518 -0.0017705
S 5.6284700D+00 0.0030813 0.4727353 0.1783915
S 2.4316130D+00 0.0011935 0.5593349 0.3805907
S 1.0160220D+00 -0.0003571 0.1013694 0.0126380
S 3.8879040D-01 0.0001159 -0.0012976 -0.7170143
S 1.4182360D-01 -0.0000422 0.0010433 -0.4553098
P 2P 3P
BASIS/ORB.ENERGY -6.6817980 -0.4365443
P 2.0282170D+03 0.0003641 0.0000935
P 4.6207420D+02 0.0027823 0.0007043
P 1.4752100D+02 0.0145342 0.0037663
P 5.5026120D+01 0.0565753 0.0145733
P 2.2478250D+01 0.1623156 0.0438971
P 9.6724070D+00 0.3204720 0.0864364
P 4.2437700D+00 0.4003962 0.1223351
P 1.8672210D+00 0.2301640 0.0295494
P 6.8571640D-01 0.0268264 -0.3270710
P 2.6217470D-01 -0.0016492 -0.5439183
P 9.5072720D-02 0.0009415 -0.2792492
-------------------------------------------------------------------------------------------------------
CHLORINE K(2)L(8)3S(2)3P(5), 2P
CHARGE = 17.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 16 11
NUMBER OF CLOSED SHELLS 3 1
NUMBER OF OPEN SHELLS 0 1
OPEN SHELL OCCUPATION NUMBER 0 5
*** FINAL SCF RESULTS ***
E = -460.895255882
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S
BASIS/ORB.ENERGY -105.2598300 -10.6733940 -1.0791419
S 1.4681380D+06 0.0001118 -0.0000316 -0.0000095
S 1.8161420D+05 0.0004211 -0.0001189 -0.0000360
S 3.7093820D+04 0.0013699 -0.0003874 -0.0001173
S 9.8301760D+03 0.0043731 -0.0012414 -0.0003757
S 3.0535910D+03 0.0139379 -0.0039839 -0.0012082
S 1.0656650D+03 0.0420525 -0.0122576 -0.0037167
S 4.0523290D+02 0.1122642 -0.0341506 -0.0104256
S 1.6511050D+02 0.2422433 -0.0815492 -0.0250499
S 7.0764460D+01 0.3728166 -0.1559381 -0.0492284
S 3.0964810D+01 0.3018821 -0.1875583 -0.0612376
S 1.2781670D+01 0.0660723 0.0556172 0.0189292
S 5.6325000D+00 -0.0029390 0.5440752 0.2415652
S 2.4608260D+00 0.0023649 0.4968049 0.3763121
S 8.3277000D-01 -0.0009642 0.0558749 -0.1971496
S 3.8426000D-01 0.0004972 -0.0094582 -0.6925665
S 1.5207480D-01 -0.0001359 0.0024678 -0.3284964
P 2P 3P
BASIS/ORB.ENERGY -8.0728397 -0.5055126
P 2.1826550D+03 0.0004305 0.0001166
P 4.6749890D+02 0.0035851 0.0009634
P 1.4475210D+02 0.0190612 0.0052175
P 5.3805760D+01 0.0709965 0.0195011
P 2.2302900D+01 0.1890280 0.0543788
P 9.7571330D+00 0.3433744 0.0994406
P 4.3889950D+00 0.3816835 0.1259261
P 1.9935790D+00 0.1833206 -0.0059708
P 7.8229290D-01 0.0183511 -0.3638986
P 3.0360500D-01 0.0001605 -0.5226703
P 1.1144440D-01 0.0006800 -0.2519793
-------------------------------------------------------------------------------------------------------
ARGON 1S(2)2S(2)2P(6)3S(2)3P(6), 1S
CHARGE = 18.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 16 11
NUMBER OF CLOSED SHELLS 3 2
NUMBER OF OPEN SHELLS 0 0
OPEN SHELL OCCUPATION NUMBER 0 0
*** FINAL SCF RESULTS ***
E = -528.631401375
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S
BASIS/ORB.ENERGY -119.0893400 -12.4087510 -1.2862042
S 9.0594654D+05 0.0001793 -0.0000513 -0.0000160
S 1.3567833D+05 0.0005718 -0.0001637 -0.0000512
S 3.0875153D+04 0.0017862 -0.0005126 -0.0001604
S 8.7435747D+03 0.0054639 -0.0015731 -0.0004915
S 2.8515182D+03 0.0167481 -0.0048709 -0.0015280
S 1.0287890D+03 0.0487578 -0.0144591 -0.0045253
S 4.0062368D+02 0.1256297 -0.0392332 -0.0124104
S 1.6543793D+02 0.2622661 -0.0912103 -0.0289542
S 7.1440876D+01 0.3769579 -0.1679430 -0.0553033
S 3.1593420D+01 0.2705108 -0.1751224 -0.0591078
S 1.2909758D+01 0.0496431 0.1088562 0.0384730
S 5.9392494D+00 -0.0035105 0.5631311 0.2772990
S 2.6826989D+00 0.0021569 0.4455695 0.3586965
S 9.4345618D-01 -0.0008537 0.0446656 -0.2783291
S 4.2511714D-01 0.0004017 -0.0057314 -0.6808338
S 1.7179354D-01 -0.0001151 0.0017962 -0.2806506
P 2P 3P
BASIS/ORB.ENERGY -9.5741318 -0.5901651
P 1.8688067D+03 0.0006458 0.0001809
P 4.4294722D+02 0.0046354 0.0012970
P 1.4319547D+02 0.0233101 0.0066077
P 5.4013866D+01 0.0848159 0.0243936
P 2.2378905D+01 0.2185501 0.0653639
P 9.7396561D+00 0.3739721 0.1152319
P 4.3610083D+00 0.3643618 0.1227584
P 1.9585564D+00 0.1284126 -0.0660230
P 8.2555522D-01 0.0069578 -0.4036956
P 3.2961519D-01 0.0008114 -0.4897753
P 1.2421539D-01 -0.0001458 -0.2085800
-------------------------------------------------------------------------------------------------------
POTASSIUM K(2)L(8)3S(2)3P(6)4S(1), 2S
CHARGE = 19.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 20 15
NUMBER OF CLOSED SHELLS 3 2
NUMBER OF OPEN SHELLS 1 0
OPEN SHELL OCCUPATION NUMBER 1 0
*** FINAL SCF RESULTS ***
E = -601.464044069
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -134.1355200 -14.6011630 -1.7608683 -.1475713
1S .1461230D+08 .0000266 -.0000077 -.0000025 -.0000005
1S .1741461D+07 .0000961 -.0000278 -.0000092 -.0000018
1S .3361761D+06 .0002874 -.0000833 -.0000274 -.0000053
1S .8431995D+05 .0007870 -.0002284 -.0000754 -.0000146
1S .2526447D+05 .0020805 -.0006044 -.0001989 -.0000382
1S .8625915D+04 .0055200 -.0016136 -.0005337 -.0001039
1S .3220934D+04 .0149213 -.0043847 -.0014420 -.0002746
1S .1285786D+04 .0392041 -.0117771 -.0039145 -.0007676
1S .5436000D+03 .0945382 -.0293776 -.0096949 -.0018319
1S .2403147D+03 .1975968 -.0671203 -.0226560 -.0044908
1S .1097085D+03 .3215846 -.1283417 -.0433141 -.0080799
1S .5144194D+02 .3244053 -.1822896 -.0656579 -.0134906
1S .2448655D+02 .1422935 -.0812801 -.0278300 -.0039308
1S .1039178D+02 .0138401 .3222526 .1326501 .0226156
1S .4915152D+01 -.0005783 .5770634 .3830284 .0883175
1S .2373158D+01 .0004626 .2501097 .2030637 .0279985
1S .8729544D+00 -.0002111 .0168893 -.5681074 -.1100336
1S .3752636D+00 .0000700 -.0016612 -.5939106 -.2832210
1S .1671590D+00 -.0000301 .0008653 -.0910745 -.0372791
1S .2767764D-01 .0000033 -.0000839 -.0010204 1.0759179
P 2P 3P
BASIS/ORB.ENERGY -11.5242430 -.9530934
2P .4096503D+05 .0000153 -.0000047
2P .7144112D+04 .0000919 -.0000281
2P .1976100D+04 .0004836 -.0001472
2P .6821308D+03 .0022592 -.0006926
2P .2692792D+03 .0089763 -.0027501
2P .1162312D+03 .0300782 -.0093600
2P .5327426D+02 .0842963 -.0266187
2P .2548098D+02 .1872044 -.0613041
2P .1245399D+02 .3120773 -.1048146
2P .6155921D+01 .3490815 -.1278942
2P .3053428D+01 .1951319 -.0245975
2P .1434969D+01 .0335029 .2566280
2P .6654156D+00 .0001982 .4585006
2P .3021998D+00 .0004955 .3547818
2P .1287552D+00 -.0001091 .0793233
-------------------------------------------------------------------------------------------------------
CALCIUM K(2)L(8)3S(2)3P(6)4S(2), 1S
CHARGE = 20.000000
SYMMETRY SPECIES S P
NUMBER OF BASIS FUNCTIONS 20 15
NUMBER OF CLOSED SHELLS 4 2
NUMBER OF OPEN SHELLS 0 0
OPEN SHELL OCCUPATION NUMBER 0 0
*** FINAL SCF RESULTS ***
E = -679.636932919
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -150.1121800 -16.9634810 -2.2616005 -0.1962555
S 1.5429060D+07 0.0000301 -0.0000088 -0.0000030 -0.0000007
S 1.7177660D+06 0.0001145 -0.0000335 -0.0000116 -0.0000028
S 3.2529080D+05 0.0003372 -0.0000988 -0.0000341 -0.0000081
S 8.3104290D+04 0.0009008 -0.0002645 -0.0000913 -0.0000218
S 2.5219110D+04 0.0023628 -0.0006946 -0.0002394 -0.0000572
S 8.6628000D+03 0.0062755 -0.0018570 -0.0006423 -0.0001537
S 3.2209670D+03 0.0170451 -0.0050761 -0.0017494 -0.0004176
S 1.2837380D+03 0.0443690 -0.0135341 -0.0047028 -0.0011264
S 5.4345920D+02 0.1053518 -0.0333900 -0.0115647 -0.0027619
S 2.4083900D+02 0.2148118 -0.0750735 -0.0265217 -0.0063676
S 1.0996770D+02 0.3356527 -0.1403827 -0.0499914 -0.0119729
S 5.1344530D+01 0.3098439 -0.1865678 -0.0707038 -0.0171470
S 2.4284190D+01 0.1121979 -0.0437062 -0.0151920 -0.0035388
S 1.0500930D+01 0.0076599 0.4006365 0.1845486 0.0455655
S 4.9229230D+00 0.0003493 0.5694037 0.4374290 0.1163776
S 2.3406070D+00 -0.0000342 0.1761242 0.1071278 0.0248393
S 9.2145250D-01 -0.0000417 0.0079433 -0.7090708 -0.2298038
S 3.8267100D-01 -0.0000153 0.0004690 -0.5241506 -0.3351936
S 6.5332900D-02 0.0000009 0.0000715 -0.0146731 0.6714642
S 2.6184550D-02 -0.0000005 -0.0000301 0.0046132 0.4919800
P 2P 3P
BASIS/ORB.ENERGY -13.6371450 -1.3388309
P 5.1912480D+04 0.0000146 -0.0000047
P 8.8878330D+03 0.0000849 -0.0000277
P 2.4233700D+03 0.0004355 -0.0001419
P 8.3383440D+02 0.0019901 -0.0006511
P 3.2965730D+02 0.0078672 -0.0025796
P 1.4247560D+02 0.0265166 -0.0087995
P 6.5465540D+01 0.0752583 -0.0254087
P 3.1433170D+01 0.1713689 -0.0597992
P 1.5494100D+01 0.2944578 -0.1059786
P 7.7651150D+00 0.3493499 -0.1353237
P 3.9249850D+00 0.2223632 -0.0549790
P 1.9243700D+00 0.0498780 0.2133267
P 9.1383950D-01 0.0015917 0.4657830
P 4.2021050D-01 0.0004597 0.3898355
P 1.7575970D-01 -0.0001154 0.0852798
-------------------------------------------------------------------------------------------------------
SCANDIUM K(2)L(8)3S(2)3P(6)4S(2)3D(1), 2D
CHARGE = 21.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 0
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 1
*** FINAL SCF RESULTS ***
E = -763.292507304
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -166.8243700 -19.2610690 -2.5910906 -0.2113551
S 1.2809350D+07 0.0000387 -0.0000114 -0.0000040 -0.0000010
S 1.5431980D+06 0.0001370 -0.0000406 -0.0000143 -0.0000034
S 3.0974160D+05 0.0003861 -0.0001144 -0.0000403 -0.0000096
S 8.2804010D+04 0.0010020 -0.0002974 -0.0001048 -0.0000249
S 2.5477230D+04 0.0026732 -0.0007946 -0.0002801 -0.0000666
S 8.6623970D+03 0.0071683 -0.0021448 -0.0007568 -0.0001800
S 3.2094240D+03 0.0193904 -0.0058491 -0.0020650 -0.0004916
S 1.2778540D+03 0.0498876 -0.0154348 -0.0054673 -0.0012997
S 5.4418700D+02 0.1158760 -0.0374524 -0.0133198 -0.0031768
S 2.4156850D+02 0.2325375 -0.0835185 -0.0300810 -0.0071584
S 1.1006900D+02 0.3467476 -0.1523048 -0.0560996 -0.0134610
S 5.1222490D+01 0.2914675 -0.1863312 -0.0720061 -0.0172160
S 2.3850440D+01 0.0865039 -0.0008152 0.0000968 -0.0002343
S 1.0651950D+01 0.0029663 0.4671566 0.2380429 0.0601117
S 4.9512770D+00 0.0011623 0.5487909 0.4576474 0.1203099
S 2.2012840D+00 -0.0004857 0.1182131 0.0013824 -0.0021951
S 9.9520890D-01 0.0001635 -0.0007764 -0.7278829 -0.2475604
S 4.2603180D-01 -0.0000761 0.0019534 -0.4718296 -0.3059261
S 7.6349140D-02 0.0000146 -0.0002146 -0.0131891 0.6550520
S 2.9666690D-02 -0.0000065 0.0000958 0.0039087 0.5102173
P 2P 3P
BASIS/ORB.ENERGY -15.6843960 -1.5747796
P 5.2100920D+04 0.0000177 -0.0000059
P 8.8783560D+03 0.0001035 -0.0000348
P 2.4202830D+03 0.0005280 -0.0001774
P 8.3395720D+02 0.0023998 -0.0008107
P 3.2971210D+02 0.0094288 -0.0031911
P 1.4248480D+02 0.0314558 -0.0108029
P 6.5473930D+01 0.0876841 -0.0306824
P 3.1440280D+01 0.1930508 -0.0700754
P 1.5489910D+01 0.3163978 -0.1188175
P 7.7698220D+00 0.3423856 -0.1386523
P 3.9262920D+00 0.1839043 -0.0117785
P 1.9039380D+00 0.0316476 0.2883732
P 9.0668620D-01 0.0005783 0.4788257
P 4.2230460D-01 0.0003884 0.3167219
P 1.7530430D-01 -0.0000695 0.0520694
D 3D
BASIS/ORB.ENERGY -0.3357116
D 1.2598350D+02 0.0007795
D 3.6094410D+01 0.0068256
D 1.3193220D+01 0.0308203
D 5.2908960D+00 0.0960128
D 2.2767190D+00 0.2112964
D 9.9784630D-01 0.3183156
D 4.3224480D-01 0.3535379
D 1.8104010D-01 0.2624935
D 7.0556810D-02 0.0872456
-------------------------------------------------------------------------------------------------------
TITANIUM K(2)L(8)3S(2)3P(6)4S(2)3D(2), 3F
CHARGE = 22.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 0
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 2
*** FINAL SCF RESULTS ***
E = -852.754544452
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -184.4021600 -21.6494830 -2.9050549 -0.2223638
S 1.6528400D+07 0.0000371 -0.0000111 -0.0000040 -0.0000009
S 1.8552430D+06 0.0001406 -0.0000420 -0.0000150 -0.0000035
S 3.4234070D+05 0.0004316 -0.0001291 -0.0000462 -0.0000108
S 8.3105730D+04 0.0012053 -0.0003611 -0.0001293 -0.0000301
S 2.4246960D+04 0.0032488 -0.0009758 -0.0003490 -0.0000813
S 8.1300170D+03 0.0086461 -0.0026141 -0.0009378 -0.0002186
S 3.0479930D+03 0.0224573 -0.0068627 -0.0024556 -0.0005722
S 1.2499940D+03 0.0551190 -0.0172924 -0.0062393 -0.0014550
S 5.4615680D+02 0.1235688 -0.0407097 -0.0146619 -0.0034211
S 2.4848620D+02 0.2367399 -0.0869193 -0.0319972 -0.0074756
S 1.1629540D+02 0.3378931 -0.1526179 -0.0568428 -0.0133342
S 5.5604170D+01 0.2777385 -0.1798181 -0.0717673 -0.0168980
S 2.6720930D+01 0.0858563 -0.0074375 -0.0003558 -0.0001554
S 1.2459630D+01 0.0041656 0.4191964 0.2085994 0.0511645
S 6.0568740D+00 0.0009928 0.5457253 0.4523185 0.1168876
S 2.9410320D+00 -0.0003155 0.1691505 0.0758409 0.0174153
S 1.1928670D+00 0.0000486 0.0077006 -0.7209540 -0.2362647
S 4.9985810D-01 -0.0000427 0.0007043 -0.5097614 -0.3087522
S 8.3406730D-02 0.0000070 0.0000264 -0.0152885 0.6512874
S 3.2001670D-02 -0.0000032 -0.0000080 0.0048179 0.5057323
P 2P 3P
BASIS/ORB.ENERGY -17.8167780 -1.7970785
P 4.7945460D+04 0.0000232 -0.0000080
P 8.2685230D+03 0.0001361 -0.0000468
P 2.2666380D+03 0.0006985 -0.0002404
P 7.8283370D+02 0.0031642 -0.0010910
P 3.1041640D+02 0.0122564 -0.0042569
P 1.3454730D+02 0.0399646 -0.0140538
P 6.2287110D+01 0.1059475 -0.0382778
P 3.0404530D+01 0.2139843 -0.0798632
P 1.5575050D+01 0.3065133 -0.1197820
P 8.4317700D+00 0.2956651 -0.1209521
P 4.6479770D+00 0.1748290 -0.0245235
P 2.4502470D+00 0.0426941 0.2279613
P 1.2018010D+00 0.0023536 0.4639247
P 5.5920010D-01 0.0004186 0.3746872
P 2.3479650D-01 -0.0000211 0.0810830
D 3D
BASIS/ORB.ENERGY -0.4315287
D 1.7127790D+02 0.0005985
D 4.7911700D+01 0.0056921
D 1.7369540D+01 0.0277346
D 6.9694200D+00 0.0895359
D 3.0103480D+00 0.2055925
D 1.3292270D+00 0.3206007
D 5.7895860D-01 0.3577158
D 2.4441550D-01 0.2615004
D 9.5591120D-02 0.0867170
-------------------------------------------------------------------------------------------------------
VANADIUM K(2)L(8)3S(2)3P(6)4S(2)3D(3), 4F
CHARGE = 23.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 0
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 3
*** FINAL SCF RESULTS ***
E = -948.151500025
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -202.8700000 -24.1553880 -3.2240909 -0.2325207
S 1.6668050D+07 0.0000418 -0.0000126 -0.0000046 -0.0000010
S 1.8566050D+06 0.0001594 -0.0000480 -0.0000174 -0.0000040
S 3.4119260D+05 0.0004899 -0.0001478 -0.0000535 -0.0000122
S 8.2515820D+04 0.0013690 -0.0004137 -0.0001498 -0.0000342
S 2.4055780D+04 0.0036798 -0.0011157 -0.0004040 -0.0000922
S 8.0762020D+03 0.0097392 -0.0029726 -0.0010779 -0.0002457
S 3.0381510D+03 0.0250587 -0.0077459 -0.0028104 -0.0006417
S 1.2503670D+03 0.0609312 -0.0193560 -0.0070536 -0.0016075
S 5.4660870D+02 0.1353298 -0.0454386 -0.0166354 -0.0038072
S 2.4855880D+02 0.2525971 -0.0952526 -0.0354279 -0.0080823
S 1.1641900D+02 0.3432888 -0.1626924 -0.0620462 -0.0143104
S 5.5484730D+01 0.2578247 -0.1746810 -0.0703745 -0.0161036
S 2.6329490D+01 0.0654135 0.0381122 0.0176346 0.0037342
S 1.2524240D+01 0.0017880 0.4771784 0.2596946 0.0635251
S 6.0680070D+00 0.0009462 0.5144969 0.4544696 0.1144341
S 2.8832020D+00 -0.0003295 0.1189687 -0.0204359 -0.0074736
S 1.2633840D+00 0.0000593 0.0037531 -0.7344339 -0.2433100
S 5.3766090D-01 -0.0000396 0.0010423 -0.4614115 -0.2816020
S 9.2506740D-02 0.0000062 -0.0000320 -0.0124333 0.6364815
S 3.4681180D-02 -0.0000027 0.0000165 0.0036809 0.5197961
P 2P 3P
BASIS/ORB.ENERGY -20.0597740 -2.0233704
P 4.7689830D+04 0.0000279 -0.0000098
P 8.2183390D+03 0.0001635 -0.0000572
P 2.2637380D+03 0.0008272 -0.0002895
P 7.8402370D+02 0.0037432 -0.0013151
P 3.1013700D+02 0.0144323 -0.0051036
P 1.3458010D+02 0.0463206 -0.0166424
P 6.2327460D+01 0.1206682 -0.0445623
P 3.0361920D+01 0.2359684 -0.0904782
P 1.5547650D+01 0.3193817 -0.1282587
P 8.4769040D+00 0.2767760 -0.1148570
P 4.7216180D+00 0.1474524 0.0147233
P 2.4319990D+00 0.0305124 0.2849909
P 1.1963690D+00 0.0007844 0.4666819
P 5.6242860D-01 0.0005794 0.3187568
P 2.3621200D-01 -0.0000538 0.0566002
D 3D
BASIS/ORB.ENERGY -0.4993303
D 1.8217040D+02 0.0006917
D 5.2710580D+01 0.0061575
D 1.9604460D+01 0.0288287
D 8.0720930D+00 0.0910181
D 3.5509370D+00 0.2064715
D 1.5942780D+00 0.3182954
D 7.0512720D-01 0.3523154
D 3.0065250D-01 0.2597313
D 1.1757850D-01 0.0893638
-------------------------------------------------------------------------------------------------------
CHROMIUM K(2)L(8)3S(2)3P(6)4S(1)3D(5), 7S
CHARGE = 24.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 3 2 0
NUMBER OF OPEN SHELLS 1 0 1
OPEN SHELL OCCUPATION NUMBER 1 0 5
*** FINAL SCF RESULTS ***
E = -1049.674679861
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -222.0334900 -26.5595630 -3.3411327 -0.2261321
S 1.6720450D+07 0.0000471 -0.0000143 -0.0000052 -0.0000011
S 1.8562330D+06 0.0001798 -0.0000546 -0.0000198 -0.0000042
S 3.4011640D+05 0.0005523 -0.0001679 -0.0000609 -0.0000130
S 8.2251290D+04 0.0015394 -0.0004690 -0.0001701 -0.0000363
S 2.3952950D+04 0.0041428 -0.0012671 -0.0004599 -0.0000982
S 8.0388140D+03 0.0108897 -0.0033532 -0.0012176 -0.0002599
S 3.0359990D+03 0.0277808 -0.0086807 -0.0031590 -0.0006755
S 1.2503650D+03 0.0672240 -0.0216151 -0.0078864 -0.0016821
S 5.4681130D+02 0.1471773 -0.0503509 -0.0185210 -0.0039717
S 2.4851830D+02 0.2683300 -0.1039462 -0.0387592 -0.0082744
S 1.1646040D+02 0.3443893 -0.1714009 -0.0660755 -0.0142974
S 5.5596390D+01 0.2361835 -0.1642448 -0.0663939 -0.0141777
S 2.5628230D+01 0.0503842 0.0903173 0.0405094 0.0083708
S 1.2574520D+01 -0.0010548 0.5162264 0.3013920 0.0696024
S 6.1323280D+00 0.0015199 0.4740258 0.4329847 0.1021426
S 2.7638940D+00 -0.0006303 0.0852951 -0.1336415 -0.0360796
S 1.2698890D+00 0.0002138 -0.0009271 -0.7323157 -0.2387455
S 5.4046700D-01 -0.0000798 0.0016023 -0.3925467 -0.2259877
S 9.1330410D-02 0.0000148 -0.0000439 -0.0101224 0.6048813
S 3.4052700D-02 -0.0000064 0.0001671 0.0033090 0.5363814
P 2P 3P
BASIS/ORB.ENERGY -22.1973740 -2.0621509
P 4.5934300D+04 0.0000339 -0.0000119
P 8.1994210D+03 0.0001915 -0.0000672
P 2.2710960D+03 0.0009735 -0.0003419
P 7.8380960D+02 0.0044058 -0.0015544
P 3.0984540D+02 0.0168371 -0.0059818
P 1.3463880D+02 0.0532146 -0.0192524
P 6.2371660D+01 0.1362602 -0.0507549
P 3.0305360D+01 0.2574451 -0.0999046
P 1.5543660D+01 0.3271364 -0.1332469
P 8.5085540D+00 0.2574515 -0.1030230
P 4.7615840D+00 0.1204867 0.0548031
P 2.4401090D+00 0.0213257 0.3250315
P 1.1984680D+00 0.0005605 0.4515668
P 5.6275310D-01 0.0005455 0.2795294
P 2.3645220D-01 0.0000088 0.0488011
D 3D
BASIS/ORB.ENERGY -0.3666886
D 2.3690590D+02 0.0005346
D 6.1089050D+01 0.0059125
D 2.1340960D+01 0.0308068
D 8.3996820D+00 0.1010658
D 3.5756720D+00 0.2233451
D 1.5447120D+00 0.3259470
D 6.5044710D-01 0.3419610
D 2.6032020D-01 0.2604911
D 9.6010580D-02 0.1046237
-------------------------------------------------------------------------------------------------------
MANGANESE K(2)L(8)3S(2)3P(6)4S(2)3D(5), 6S
CHARGE = 25.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 0
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 5
*** FINAL SCF RESULTS ***
E = -1157.404894686
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -242.4888700 -29.5262170 -3.8806242 -0.2505905
S 1.6703496D+07 0.0000527 -0.0000161 -0.0000059 -0.0000013
S 1.8690115D+06 0.0002007 -0.0000614 -0.0000226 -0.0000049
S 3.3922763D+05 0.0006239 -0.0001911 -0.0000704 -0.0000153
S 8.1300736D+04 0.0017425 -0.0005349 -0.0001970 -0.0000429
S 2.3685419D+04 0.0046478 -0.0014326 -0.0005281 -0.0001152
S 7.9841759D+03 0.0121429 -0.0037724 -0.0013908 -0.0003028
S 3.0263726D+03 0.0306614 -0.0096711 -0.0035768 -0.0007819
S 1.2520832D+03 0.0734987 -0.0239377 -0.0088695 -0.0019284
S 5.4709397D+02 0.1597448 -0.0555700 -0.0208055 -0.0045656
S 2.4825246D+02 0.2830528 -0.1129559 -0.0428541 -0.0093168
S 1.1646300D+02 0.3425709 -0.1781535 -0.0703090 -0.0156202
S 5.5811828D+01 0.2120555 -0.1515363 -0.0624158 -0.0134322
S 2.5818830D+01 0.0383719 0.1439716 0.0665615 0.0140057
S 1.2574694D+01 -0.0007349 0.5543673 0.3512377 0.0845202
S 6.1616307D+00 0.0010021 0.4161343 0.3987954 0.0939752
S 2.7822694D+00 -0.0004399 0.0610282 -0.2341294 -0.0608959
S 1.3119202D+00 0.0001433 -0.0004735 -0.7150115 -0.2500138
S 5.8899907D-01 -0.0000580 0.0012518 -0.3393328 -0.2156474
S 1.0974191D-01 0.0000099 -0.0000984 -0.0078411 0.6153530
S 3.9630428D-02 -0.0000040 0.0000413 0.0021158 0.5383739
P 2P 3P
BASIS/ORB.ENERGY -24.8811370 -2.4893003
P 4.8651154D+04 0.0000381 -0.0000136
P 8.3673813D+03 0.0002223 -0.0000798
P 2.2852910D+03 0.0011356 -0.0004083
P 7.8635173D+02 0.0051049 -0.0018421
P 3.1087259D+02 0.0193966 -0.0070642
P 1.3469393D+02 0.0609988 -0.0226325
P 6.2347613D+01 0.1518874 -0.0582640
P 3.0315353D+01 0.2779307 -0.1110371
P 1.5400319D+01 0.3424719 -0.1450598
P 8.2292547D+00 0.2369864 -0.0827353
P 4.6458324D+00 0.0831312 0.0956998
P 2.5983347D+00 0.0153381 0.3040468
P 2.8611961D-01 0.0000044 0.0507142
P 6.6928457D-01 0.0004670 0.2848719
P 1.3704745D+00 0.0009170 0.4277392
D 3D
BASIS/ORB.ENERGY -0.6256591
D 2.0113773D+02 0.0009339
D 5.9697767D+01 0.0077492
D 2.2712206D+01 0.0345769
D 9.5508116D+00 0.1052406
D 4.2791942D+00 0.2245933
D 1.9492770D+00 0.3259549
D 8.7236600D-01 0.3400561
D 3.7511423D-01 0.2363987
D 1.4742170D-01 0.0762480
-------------------------------------------------------------------------------------------------------
IRON K(2)L(8)3S(2)3P(6)4S(2)3D(6), 5D
CHARGE = 26.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 0
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 6
*** FINAL SCF RESULTS ***
E = -1271.365568577
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -263.6856100 -32.4360450 -4.2478340 -0.2614428
S 6.7207850D+07 0.0000212 -0.0000065 -0.0000024 -0.0000005
S 7.3135460D+06 0.0000811 -0.0000250 -0.0000093 -0.0000020
S 1.2898560D+06 0.0002492 -0.0000768 -0.0000285 -0.0000061
S 2.9729780D+05 0.0006823 -0.0002106 -0.0000782 -0.0000168
S 8.2030030D+04 0.0017707 -0.0005472 -0.0002030 -0.0000437
S 2.5799180D+04 0.0045453 -0.0014121 -0.0005257 -0.0001133
S 8.9567480D+03 0.0118420 -0.0036992 -0.0013713 -0.0002949
S 3.3595960D+03 0.0310291 -0.0098732 -0.0036935 -0.0007968
S 1.3419500D+03 0.0781768 -0.0256089 -0.0095256 -0.0020494
S 5.6458810D+02 0.1743636 -0.0616896 -0.0234362 -0.0050658
S 2.4837920D+02 0.3072753 -0.1255276 -0.0477819 -0.0103101
S 1.1350840D+02 0.3482206 -0.1939528 -0.0787509 -0.0171721
S 5.3094010D+01 0.1812587 -0.1192633 -0.0478459 -0.0103718
S 2.2315200D+01 0.0215933 0.3033789 0.1471075 0.0327267
S 1.0716860D+01 -0.0018977 0.5961314 0.4670941 0.1111345
S 5.1957180D+00 0.0008404 0.2615257 0.1804353 0.0413527
S 1.9301770D+00 -0.0003050 0.0173232 -0.7192310 -0.2155730
S 7.7996100D-01 0.0000722 -0.0006059 -0.5390794 -0.2859161
S 1.1510950D-01 -0.0000177 0.0002930 -0.0161011 0.6204468
S 4.1661070D-02 0.0000080 -0.0001272 0.0052602 0.5204731
P 2P 3P
BASIS/ORB.ENERGY -27.5024580 -2.7557083
P 4.8583310D+04 0.0000445 0.0000162
P 8.3660940D+03 0.0002591 0.0000941
P 2.2846350D+03 0.0013228 0.0004813
P 7.8575470D+02 0.0059077 0.0021599
P 3.1094600D+02 0.0222610 0.0082166
P 1.3469170D+02 0.0692127 0.0260953
P 6.2344850D+01 0.1682640 0.0656717
P 3.0292930D+01 0.2969947 0.1212407
P 1.5392230D+01 0.3425795 0.1475305
P 8.2282760D+00 0.2120654 0.0601550
P 4.6525990D+00 0.0648653 -0.1366533
P 2.5794920D+00 0.0105493 -0.3371165
P 1.3636890D+00 0.0006646 -0.4110363
P 6.7283420D-01 0.0004086 -0.2407737
P 2.8677540D-01 0.0000116 -0.0367959
D 3D
BASIS/ORB.ENERGY -0.6323776
D 2.7306550D+02 0.0006256
D 8.0264000D+01 0.0055040
D 3.0241020D+01 0.0269166
D 1.2616500D+01 0.0877541
D 5.6043950D+00 0.2031762
D 2.5257040D+00 0.3190862
D 1.1050130D+00 0.3538002
D 4.5984990D-01 0.2644092
D 1.7386000D-01 0.0971127
-------------------------------------------------------------------------------------------------------
COBALT K(2)L(8)3S(2)3P(6)4S(2)3D(7), 4F
CHARGE = 27.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 0
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 7
*** FINAL SCF RESULTS ***
E = -1391.904434026
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -285.7828200 -35.4648350 -4.6193961 -0.2712766
S 6.8378190D+07 0.0000234 -0.0000072 -0.0000027 -0.0000006
S 7.3692460D+06 0.0000901 -0.0000279 -0.0000104 -0.0000022
S 1.2954280D+06 0.0002766 -0.0000858 -0.0000320 -0.0000068
S 2.9810610D+05 0.0007561 -0.0002349 -0.0000878 -0.0000186
S 8.2220140D+04 0.0019598 -0.0006096 -0.0002277 -0.0000483
S 2.5822900D+04 0.0050265 -0.0015728 -0.0005889 -0.0001250
S 8.9631840D+03 0.0130394 -0.0041037 -0.0015331 -0.0003251
S 3.3621020D+03 0.0340491 -0.0109331 -0.0041117 -0.0008732
S 1.3422380D+03 0.0851231 -0.0281973 -0.0105839 -0.0022461
S 5.6471420D+02 0.1871078 -0.0673725 -0.0257373 -0.0054746
S 2.4826660D+02 0.3202972 -0.1345936 -0.0519108 -0.0110614
S 1.1346470D+02 0.3403569 -0.1986845 -0.0813167 -0.0174320
S 5.3267650D+01 0.1574473 -0.0943239 -0.0386373 -0.0083555
S 2.2577000D+01 0.0155645 0.3627159 0.1873755 0.0416633
S 1.0727370D+01 -0.0010697 0.5953226 0.4897285 0.1148265
S 5.1267590D+00 0.0004862 0.2054382 0.1051071 0.0228290
S 2.0454520D+00 -0.0002124 0.0105819 -0.7365269 -0.2206909
S 8.3355690D-01 0.0000414 0.0005241 -0.5084853 -0.2704069
S 1.2595560D-01 -0.0000104 0.0000789 -0.0146631 0.6032216
S 4.4890640D-02 0.0000046 -0.0000305 0.0046416 0.5374524
P 2P 3P
BASIS/ORB.ENERGY -30.2329510 -3.0242976
P 4.8963140D+04 0.0000515 0.0000189
P 8.3456870D+03 0.0003023 0.0001109
P 2.2799360D+03 0.0015284 0.0005618
P 7.8583140D+02 0.0067934 0.0025110
P 3.1081170D+02 0.0254084 0.0094856
P 1.3474590D+02 0.0778774 0.0297760
P 6.2332250D+01 0.1853264 0.0734359
P 3.0247970D+01 0.3145500 0.1309698
P 1.5390230D+01 0.3374085 0.1464179
P 8.2376440D+00 0.1872314 0.0337383
P 4.6587240D+00 0.0501796 -0.1746327
P 2.5684760D+00 0.0072871 -0.3623207
P 1.3572820D+00 0.0006082 -0.3895492
P 6.7620240D-01 0.0003356 -0.2014964
P 2.8847480D-01 0.0000196 -0.0272786
D 3D
BASIS/ORB.ENERGY -0.6594306
D 2.7537830D+02 0.0007648
D 8.0658160D+01 0.0067231
D 3.0232990D+01 0.0323261
D 1.2611280D+01 0.1021545
D 5.6161100D+00 0.2235739
D 2.5253840D+00 0.3288198
D 1.1052020D+00 0.3420104
D 4.6148340D-01 0.2422901
D 1.7550980D-01 0.0843201
-------------------------------------------------------------------------------------------------------
NICKEL K(2)L(8)3S(2)3P(6)4S(2)3D(8), 3F
CHARGE = 28.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 0
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 8
*** FINAL SCF RESULTS ***
E = -1519.130128039
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -308.7933600 -38.6234370 -5.0019802 -0.2807395
S 6.8573180D+07 0.0000260 -0.0000081 -0.0000030 -0.0000006
S 7.3712920D+06 0.0000998 -0.0000311 -0.0000117 -0.0000024
S 1.3017820D+06 0.0003054 -0.0000953 -0.0000358 -0.0000075
S 2.9870850D+05 0.0008369 -0.0002615 -0.0000983 -0.0000205
S 8.2337350D+04 0.0021606 -0.0006764 -0.0002542 -0.0000531
S 2.5855370D+04 0.0055379 -0.0017444 -0.0006563 -0.0001371
S 8.9647770D+03 0.0143243 -0.0045411 -0.0017083 -0.0003571
S 3.3641940D+03 0.0371909 -0.0120448 -0.0045487 -0.0009504
S 1.3425840D+03 0.0924011 -0.0309554 -0.0117184 -0.0024534
S 5.6456870D+02 0.1998761 -0.0732205 -0.0280904 -0.0058750
S 2.4827240D+02 0.3316830 -0.1434797 -0.0560716 -0.0118066
S 1.1330310D+02 0.3316712 -0.2023988 -0.0832634 -0.0175098
S 5.3056160D+01 0.1346983 -0.0661230 -0.0280622 -0.0061809
S 2.2811340D+01 0.0102959 0.4213734 0.2314643 0.0514351
S 1.0677930D+01 -0.0001755 0.5882660 0.5031054 0.1157802
S 4.8803330D+00 0.0000809 0.1533045 0.0146660 0.0015061
S 2.1078690D+00 -0.0000776 0.0029894 -0.7533037 -0.2287379
S 8.6988690D-01 0.0000019 0.0016054 -0.4606874 -0.2485098
S 1.3673590D-01 -0.0000018 -0.0001215 -0.0119143 0.5921330
S 4.7892400D-02 0.0000008 0.0000556 0.0035431 0.5491593
P 2P 3P
BASIS/ORB.ENERGY -33.0825750 -3.3010617
P 5.1568330D+04 0.0000561 0.0000207
P 8.8048630D+03 0.0003258 0.0001206
P 2.3754010D+03 0.0016749 0.0006212
P 8.0317640D+02 0.0076613 0.0028577
P 3.1153830D+02 0.0292808 0.0110487
P 1.3346270D+02 0.0889327 0.0344343
P 6.1712680D+01 0.2032733 0.0817895
P 3.0027180D+01 0.3314573 0.1404709
P 1.5147230D+01 0.3367252 0.1458349
P 7.8246240D+00 0.1626821 -0.0173033
P 4.1428990D+00 0.0284992 -0.2668994
P 2.3196840D+00 0.0031770 -0.3315429
P 1.3814930D+00 0.0003639 -0.3109615
P 7.3143950D-01 0.0003603 -0.1899092
P 3.1313330D-01 0.0000238 -0.0267312
D 3D
BASIS/ORB.ENERGY -0.6893488
D 2.8345150D+02 0.0009097
D 8.0785470D+01 0.0082087
D 3.0181000D+01 0.0382133
D 1.2622230D+01 0.1172322
D 5.6207420D+00 0.2426282
D 2.5242870D+00 0.3348851
D 1.1048470D+00 0.3298841
D 4.6236340D-01 0.2218121
D 1.7701300D-01 0.0728789
-------------------------------------------------------------------------------------------------------
COPPER K(2)L(8)3S(2)3P(6)4S(1)3D(10), 2S
CHARGE = 29.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 3 2 1
NUMBER OF OPEN SHELLS 1 0 0
OPEN SHELL OCCUPATION NUMBER 1 0 0
*** FINAL SCF RESULTS ***
E = -1653.194993352
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -332.4893700 -41.6565580 -5.1539998 -0.2445242
S 6.7793730D+07 0.0000289 -0.0000091 -0.0000034 -0.0000006
S 7.4022270D+06 0.0001098 -0.0000344 -0.0000129 -0.0000023
S 1.3080110D+06 0.0003355 -0.0001053 -0.0000395 -0.0000070
S 3.0053580D+05 0.0009223 -0.0002899 -0.0001088 -0.0000192
S 8.2258000D+04 0.0023856 -0.0007514 -0.0002822 -0.0000499
S 2.5879870D+04 0.0060631 -0.0019217 -0.0007222 -0.0001277
S 8.9765310D+03 0.0156728 -0.0050048 -0.0018831 -0.0003329
S 3.3675650D+03 0.0404938 -0.0132201 -0.0049858 -0.0008820
S 1.3428960D+03 0.0999706 -0.0338814 -0.0128436 -0.0022732
S 5.6418310D+02 0.2127992 -0.0792731 -0.0303890 -0.0053832
S 2.4811230D+02 0.3417635 -0.1524140 -0.0598883 -0.0106563
S 1.1300260D+02 0.3211710 -0.2040535 -0.0840489 -0.0149903
S 5.2547730D+01 0.1134427 -0.0351352 -0.0153095 -0.0028645
S 2.3161700D+01 0.0060441 0.4686598 0.2687147 0.0503923
S 1.0756720D+01 0.0005586 0.5704648 0.4994813 0.0975406
S 4.6423960D+00 -0.0002549 0.1175133 -0.0901180 -0.0227210
S 2.0779930D+00 0.0000671 -0.0025749 -0.7635495 -0.1952527
S 8.5188350D-01 -0.0000355 0.0022232 -0.3895842 -0.1882508
S 1.1547540D-01 0.0000056 -0.0002272 -0.0085037 0.5523084
S 4.0529830D-02 -0.0000025 0.0001032 0.0025687 0.5635438
P 2P 3P
BASIS/ORB.ENERGY -35.7998020 -3.3612464
P 5.1547640D+04 0.0000644 0.0000238
P 8.8521460D+03 0.0003704 0.0001372
P 2.3887210D+03 0.0019015 0.0007056
P 8.0480520D+02 0.0087293 0.0032611
P 3.1098980D+02 0.0331796 0.0125471
P 1.3335420D+02 0.0987677 0.0384250
P 6.1725930D+01 0.2203937 0.0891831
P 3.0004980D+01 0.3449769 0.1477044
P 1.5137720D+01 0.3240481 0.1361566
P 7.7766310D+00 0.1388239 -0.0546252
P 4.1183440D+00 0.0192957 -0.2957214
P 2.3086330D+00 0.0032639 -0.3283406
P 1.3821200D+00 -0.0000682 -0.2845808
P 7.3677900D-01 0.0004799 -0.1707545
P 3.1498890D-01 0.0000374 -0.0249183
D 3D
BASIS/ORB.ENERGY -0.4793844
D 3.1281730D+02 0.0008629
D 8.8135560D+01 0.0081044
D 3.2228440D+01 0.0394674
D 1.3186590D+01 0.1239251
D 5.7295240D+00 0.2527732
D 2.5019170D+00 0.3353050
D 1.0550470D+00 0.3237648
D 4.1568650D-01 0.2296603
D 1.4785470D-01 0.0883465
-------------------------------------------------------------------------------------------------------
ZINC K(2)L(8)3S(2)3P(6)4S(2)3D(10), 1S
CHARGE = 30.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 1
NUMBER OF OPEN SHELLS 0 0 0
OPEN SHELL OCCUPATION NUMBER 0 0 0
*** FINAL SCF RESULTS ***
E = -1794.319828742
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -357.5658300 -45.3292120 -5.7974096 -0.2983234
S 7.0817880D+07 0.0000311 -0.0000098 -0.0000037 -0.0000008
S 7.5722940D+06 0.0001201 -0.0000379 -0.0000144 -0.0000029
S 1.3230680D+06 0.0003685 -0.0001163 -0.0000441 -0.0000089
S 3.0250570D+05 0.0010086 -0.0003188 -0.0001208 -0.0000245
S 8.2854280D+04 0.0026082 -0.0008264 -0.0003134 -0.0000635
S 2.5950900D+04 0.0066416 -0.0021169 -0.0008031 -0.0001626
S 8.9847100D+03 0.0171211 -0.0055080 -0.0020936 -0.0004245
S 3.3685880D+03 0.0438715 -0.0144271 -0.0054928 -0.0011111
S 1.3487580D+03 0.1067060 -0.0365962 -0.0140266 -0.0028510
S 5.6724390D+02 0.2250443 -0.0850773 -0.0329533 -0.0066689
S 2.4830630D+02 0.3530036 -0.1625881 -0.0648274 -0.0132795
S 1.1190550D+02 0.3117775 -0.2047861 -0.0855795 -0.0173624
S 5.0426170D+01 0.0920051 0.0043418 0.0022380 -0.0000383
S 2.3428200D+01 0.0005655 0.5003875 0.3009365 0.0660256
S 1.1091260D+01 0.0019547 0.5318787 0.4805957 0.1063703
S 4.8970560D+00 -0.0009019 0.1039594 -0.1224633 -0.0301646
S 2.2538020D+00 0.0003646 -0.0017929 -0.7432134 -0.2303864
S 9.6126800D-01 -0.0001234 0.0020197 -0.3929689 -0.2125037
S 1.5577700D-01 0.0000221 -0.0001972 -0.0095537 0.5814411
S 5.3135660D-02 -0.0000092 0.0000844 0.0027377 0.5576236
P 2P 3P
BASIS/ORB.ENERGY -39.1350460 -3.8756757
P 5.7518010D+04 0.0000667 0.0000250
P 9.3627720D+03 0.0004060 0.0001525
P 2.4180840D+03 0.0021837 0.0008217
P 8.0005350D+02 0.0100024 0.0037920
P 3.1005840D+02 0.0371862 0.0142838
P 1.3337250D+02 0.1090604 0.0431944
P 6.1701480D+01 0.2377502 0.0980853
P 2.9958730D+01 0.3563779 0.1561060
P 1.5108250D+01 0.3077951 0.1248294
P 7.7517470D+00 0.1163305 -0.0943042
P 4.0851060D+00 0.0139180 -0.3276858
P 2.2820190D+00 0.0024292 -0.3336600
P 1.3707160D+00 0.0000095 -0.2566183
P 7.4767650D-01 0.0003635 -0.1355919
P 3.1878770D-01 0.0000108 -0.0164130
D 3D
BASIS/ORB.ENERGY -0.7609888
D 2.9980320D+02 0.0011200
D 9.1795170D+01 0.0087260
D 3.5637370D+01 0.0389156
D 1.5216270D+01 0.1180247
D 6.8536920D+00 0.2421966
D 3.0972170D+00 0.3325770
D 1.3578490D+00 0.3269336
D 5.6523940D-01 0.2245023
D 2.1251050D-01 0.0777623
-------------------------------------------------------------------------------------------------------
GALLIUM K(2)L(8)M(18)4S(2)4P(1), 2P
CHARGE = 31.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 1
NUMBER OF OPEN SHELLS 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 1 0
*** FINAL SCF RESULTS ***
E = -1942.234245329
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -383.7120900 -49.2844420 -6.5784987 -0.4336555
S 7.0959040D+07 0.0000342 -0.0000108 -0.0000041 -0.0000010
S 7.6033240D+06 0.0001322 -0.0000419 -0.0000160 -0.0000038
S 1.3192400D+06 0.0004065 -0.0001289 -0.0000494 -0.0000116
S 3.0267050D+05 0.0010998 -0.0003494 -0.0001338 -0.0000314
S 8.3251810D+04 0.0028477 -0.0009073 -0.0003476 -0.0000816
S 2.5933120D+04 0.0072891 -0.0023366 -0.0008952 -0.0002097
S 8.9765470D+03 0.0185878 -0.0060205 -0.0023125 -0.0005434
S 3.3720960D+03 0.0474969 -0.0157396 -0.0060516 -0.0014160
S 1.3486200D+03 0.1145311 -0.0397271 -0.0154025 -0.0036299
S 5.6755490D+02 0.2374832 -0.0912870 -0.0357422 -0.0083649
S 2.4818870D+02 0.3603580 -0.1711823 -0.0693059 -0.0164880
S 1.1167490D+02 0.2970835 -0.2010901 -0.0851883 -0.0199359
S 4.9241650D+01 0.0762254 0.0484820 0.0230473 0.0046788
S 2.3275170D+01 -0.0024658 0.5419210 0.3456394 0.0891668
S 1.1081480D+01 0.0026103 0.4849909 0.4541423 0.1156672
S 4.8993520D+00 -0.0012799 0.0798118 -0.2071498 -0.0567444
S 2.3008210D+00 0.0005840 -0.0013594 -0.7301112 -0.2832209
S 1.0265820D+00 -0.0002025 0.0016337 -0.3481188 -0.2282127
S 2.0922290D-01 0.0000412 -0.0001700 -0.0084651 0.6370489
S 7.3485840D-02 -0.0000158 0.0000634 0.0019023 0.5336434
P 2P 3P 4P
BASIS/ORB.ENERGY -42.7397690 -4.5228043 -0.2068067
P 4.9597560D+04 0.0000873 0.0000332 0.0000054
P 8.5216950D+03 0.0005049 0.0001927 0.0000314
P 2.3038990D+03 0.0025748 0.0009825 0.0001613
P 7.8303950D+02 0.0114701 0.0044247 0.0007193
P 3.0554940D+02 0.0423837 0.0165364 0.0027250
P 1.3116530D+02 0.1232749 0.0498933 0.0081366
P 6.0060420D+01 0.2659932 0.1119355 0.0186542
P 2.8478480D+01 0.3855091 0.1743345 0.0285383
P 1.3712750D+01 0.2885151 0.0911038 0.0151787
P 6.3599160D+00 0.0700693 -0.2546504 -0.0525519
P 2.9038490D+00 0.0019047 -0.5163409 -0.0983409
P 1.2702450D+00 0.0013936 -0.3459267 -0.0917331
P 4.8107990D-01 -0.0002126 -0.0474342 0.1194578
P 1.5285910D-01 0.0000956 0.0014855 0.5446110
P 4.8563430D-02 -0.0000310 -0.0007428 0.4960748
D 3D
BASIS/ORB.ENERGY -1.1646013
D 4.5791230D+02 0.0006287
D 1.2854330D+02 0.0058931
D 4.8135830D+01 0.0297590
D 2.0161900D+01 0.0985940
D 9.0373380D+00 0.2209937
D 4.1220690D+00 0.3290663
D 1.8356450D+00 0.3444087
D 7.7932260D-01 0.2400633
D 2.9996760D-01 0.0768475
-------------------------------------------------------------------------------------------------------
GERMANIUM K(2)L(8)M(18)4S(2)4P(2), 3P
CHARGE = 32.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 1
NUMBER OF OPEN SHELLS 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 2 0
*** FINAL SCF RESULTS ***
E = -2097.120773585
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -410.8402000 -53.4325170 -7.4033724 -0.5662276
S 6.7849860D+07 0.0000387 -0.0000123 -0.0000048 -0.0000012
S 7.4520550D+06 0.0001445 -0.0000460 -0.0000178 -0.0000046
S 1.3367880D+06 0.0004372 -0.0001394 -0.0000539 -0.0000139
S 3.0503260D+05 0.0012103 -0.0003864 -0.0001495 -0.0000385
S 8.2939380D+04 0.0031219 -0.0010004 -0.0003874 -0.0001000
S 2.5960830D+04 0.0078979 -0.0025444 -0.0009848 -0.0002537
S 8.9797630D+03 0.0202452 -0.0066067 -0.0025658 -0.0006635
S 3.3672560D+03 0.0512871 -0.0171051 -0.0066443 -0.0017094
S 1.3496470D+03 0.1222908 -0.0429681 -0.0168611 -0.0043754
S 5.6790310D+02 0.2498246 -0.0974301 -0.0385779 -0.0099256
S 2.4835020D+02 0.3654560 -0.1797143 -0.0739334 -0.0193927
S 1.1141580D+02 0.2826319 -0.1934535 -0.0830442 -0.0213212
S 4.7105710D+01 0.0624646 0.1005312 0.0492472 0.0118306
S 2.3205140D+01 -0.0058625 0.5574112 0.3786626 0.1091274
S 1.1240890D+01 0.0034078 0.4455335 0.4169292 0.1157160
S 4.7209460D+00 -0.0016749 0.0661812 -0.3046729 -0.0924257
S 2.2969380D+00 0.0009060 -0.0057513 -0.6993179 -0.3315730
S 1.0856240D+00 -0.0003320 0.0026758 -0.2920474 -0.2114942
S 2.6056570D-01 0.0000706 -0.0004194 -0.0081450 0.6771368
S 9.3193650D-02 -0.0000247 0.0001397 0.0015246 0.5174561
P 2P 3P 4P
BASIS/ORB.ENERGY -46.5226340 -5.2076300 -0.2858951
P 4.9291810D+04 0.0000990 0.0000382 0.0000075
P 8.5900400D+03 0.0005622 0.0002179 0.0000430
P 2.3201620D+03 0.0028921 0.0011210 0.0002205
P 7.8229940D+02 0.0129416 0.0050738 0.0010033
P 3.0499730D+02 0.0471290 0.0187119 0.0036878
P 1.3120960D+02 0.1345923 0.0555458 0.0110546
P 6.0064460D+01 0.2829517 0.1216379 0.0241479
P 2.8512470D+01 0.3879632 0.1792240 0.0363297
P 1.3781060D+01 0.2648325 0.0670821 0.0109963
P 6.3840140D+00 0.0570073 -0.2982686 -0.0702257
P 2.9060420D+00 0.0012356 -0.5269968 -0.1344008
P 1.2712070D+00 0.0011185 -0.3027407 -0.0782871
P 4.2229260D-01 -0.0001992 -0.0280137 0.2441517
P 1.6033300D-01 0.0001038 0.0033497 0.5699116
P 5.8016510D-02 -0.0000346 -0.0010976 0.3424374
D 3D
BASIS/ORB.ENERGY -1.5983597
D 4.4965610D+02 0.0007634
D 1.3221530D+02 0.0066579
D 5.0118460D+01 0.0327622
D 2.1242420D+01 0.1057855
D 9.6266770D+00 0.2307292
D 4.4519600D+00 0.3341099
D 2.0279210D+00 0.3388280
D 8.9021290D-01 0.2196249
D 3.5348260D-01 0.0601296
-------------------------------------------------------------------------------------------------------
ARSENIC K(2)L(8)M(18)4S(2)4P(3), 4S
CHARGE = 33.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 1
NUMBER OF OPEN SHELLS 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 3 0
*** FINAL SCF RESULTS ***
E = -2259.095511826
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -438.9577400 -57.7759910 -8.2740835 -0.7027929
S 7.2421890D+07 0.0000408 -0.0000131 -0.0000051 -0.0000014
S 7.7040750D+06 0.0001575 -0.0000504 -0.0000197 -0.0000054
S 1.3365730D+06 0.0004840 -0.0001550 -0.0000606 -0.0000168
S 3.0394350D+05 0.0013170 -0.0004225 -0.0001651 -0.0000457
S 8.3289250D+04 0.0033816 -0.0010894 -0.0004263 -0.0001181
S 2.5994450D+04 0.0086027 -0.0027863 -0.0010898 -0.0003012
S 8.9795770D+03 0.0218944 -0.0071922 -0.0028237 -0.0007834
S 3.3667950D+03 0.0553655 -0.0186023 -0.0073028 -0.0020162
S 1.3464700D+03 0.1308397 -0.0465134 -0.0184686 -0.0051420
S 5.6774580D+02 0.2607128 -0.1033889 -0.0414234 -0.0114418
S 2.4923080D+02 0.3673427 -0.1861924 -0.0777822 -0.0219019
S 1.1199520D+02 0.2665249 -0.1844035 -0.0802660 -0.0221396
S 4.6328140D+01 0.0515716 0.1583685 0.0810341 0.0219824
S 2.2611220D+01 -0.0062117 0.5924934 0.4311878 0.1342824
S 1.0910110D+01 0.0032639 0.3817974 0.3577699 0.1061374
S 4.5498340D+00 -0.0016351 0.0430589 -0.4529038 -0.1560591
S 2.1494630D+00 0.0009331 -0.0030621 -0.6795838 -0.4009016
S 1.0337510D+00 -0.0003923 0.0016736 -0.1811291 -0.1328504
S 3.0892460D-01 0.0001001 -0.0003318 -0.0047624 0.7170595
S 1.1206710D-01 -0.0000306 0.0000878 0.0005291 0.4949176
P 2P 3P 4P
BASIS/ORB.ENERGY -50.4853970 -5.9328692 -0.3680265
P 4.9515580D+04 0.0001124 0.0000441 0.0000098
P 8.4637830D+03 0.0006493 0.0002553 0.0000569
P 2.2908560D+03 0.0032876 0.0012953 0.0002874
P 7.7965970D+02 0.0143992 0.0057321 0.0012807
P 3.0545690D+02 0.0520421 0.0210459 0.0046790
P 1.3097990D+02 0.1477822 0.0621095 0.0139804
P 5.9698960D+01 0.3012652 0.1326249 0.0297125
P 2.8408790D+01 0.3855789 0.1807578 0.0416023
P 1.3883000D+01 0.2377668 0.0428504 0.0057380
P 6.6102210D+00 0.0475902 -0.3159446 -0.0838241
P 3.0821260D+00 0.0016841 -0.5170709 -0.1548983
P 1.3919830D+00 0.0007929 -0.2858490 -0.0779075
P 4.8254700D-01 -0.0001076 -0.0262492 0.2924507
P 1.9228260D-01 0.0000567 0.0032250 0.5668626
P 7.2849660D-02 -0.0000193 -0.0009048 0.2963080
D 3D
BASIS/ORB.ENERGY -2.0668833
D 7.1896480D+02 0.0003604
D 2.0798400D+02 0.0032671
D 7.9590850D+01 0.0171524
D 3.4514110D+01 0.0610645
D 1.5730540D+01 0.1637904
D 7.2805600D+00 0.2993089
D 3.3000700D+00 0.3734579
D 1.4173160D+00 0.2979159
D 5.4472730D-01 0.0987108
-------------------------------------------------------------------------------------------------------
SELENIUM K(2)L(8)M(18)4S(2)4P(4), 3P
CHARGE = 34.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 1
NUMBER OF OPEN SHELLS 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 4 0
*** FINAL SCF RESULTS ***
E = -2428.152510218
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -468.0955200 -62.3400410 -9.2139048 -0.8594298
S 7.0126910D+07 0.0000455 -0.0000146 -0.0000058 0.0000017
S 7.6150590D+06 0.0001720 -0.0000553 -0.0000218 0.0000064
S 1.3399940D+06 0.0005250 -0.0001690 -0.0000667 0.0000196
S 3.0471930D+05 0.0014348 -0.0004625 -0.0001826 0.0000536
S 8.3264650D+04 0.0036792 -0.0011914 -0.0004711 0.0001383
S 2.6000940D+04 0.0093087 -0.0030304 -0.0011976 0.0003512
S 8.9882070D+03 0.0236359 -0.0078166 -0.0031012 0.0009120
S 3.3653010D+03 0.0595865 -0.0201619 -0.0080003 0.0023449
S 1.3451580D+03 0.1392622 -0.0501091 -0.0201220 0.0059360
S 5.6764000D+02 0.2720451 -0.1096483 -0.0444719 0.0130548
S 2.4958650D+02 0.3681746 -0.1927128 -0.0816961 0.0243645
S 1.1248470D+02 0.2487526 -0.1716823 -0.0758312 0.0223162
S 4.5767340D+01 0.0423622 0.2159933 0.1154886 -0.0344583
S 2.2295360D+01 -0.0060175 0.6045286 0.4680331 -0.1549340
S 1.0805420D+01 0.0029552 0.3284367 0.2949448 -0.0936134
S 4.4801370D+00 -0.0014150 0.0308140 -0.5680517 0.2230363
S 2.0468810D+00 0.0007512 -0.0018359 -0.6601805 0.4660577
S 8.6721290D-01 -0.0003509 0.0011453 -0.0908048 0.0205492
S 3.4341860D-01 0.0001378 -0.0004107 0.0020027 -0.7603858
S 1.2788100D-01 -0.0000354 0.0000881 -0.0007787 -0.4419573
P 2P 3P 4P
BASIS/ORB.ENERGY -54.6523630 -6.7217922 -0.4015045
P 4.8566150D+04 0.0001281 -0.0000510 0.0000123
P 8.4316000D+03 0.0007292 -0.0002909 0.0000704
P 2.2946350D+03 0.0036497 -0.0014596 0.0003514
P 7.8377970D+02 0.0159025 -0.0064280 0.0015592
P 3.0586350D+02 0.0576126 -0.0236966 0.0057192
P 1.3060430D+02 0.1612046 -0.0690313 0.0168844
P 5.9465130D+01 0.3173664 -0.1427410 0.0347406
P 2.8363770D+01 0.3820681 -0.1815842 0.0455140
P 1.3896050D+01 0.2142798 -0.0129188 -0.0026085
P 6.6186080D+00 0.0378358 0.3539924 -0.1025645
P 3.1194380D+00 0.0012333 0.5075141 -0.1732423
P 1.4491170D+00 0.0006472 0.2450714 -0.0583369
P 5.3959100D-01 -0.0000986 0.0206208 0.3416771
P 2.1459710D-01 0.0000390 -0.0013050 0.5526237
P 8.0700040D-02 -0.0000162 0.0006320 0.2671357
D 3D
BASIS/ORB.ENERGY -2.5943733
D 6.5851230D+02 0.0004987
D 2.0180170D+02 0.0039484
D 8.0065640D+01 0.0195765
D 3.4777660D+01 0.0705180
D 1.5742740D+01 0.1842938
D 7.2754480D+00 0.3192682
D 3.3192220D+00 0.3711756
D 1.4637820D+00 0.2624861
D 5.8195150D-01 0.0732443
-------------------------------------------------------------------------------------------------------
BROMINE K(2)L(8)M(18)4S(2)4P(5), 2P
CHARGE = 35.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 2 1
NUMBER OF OPEN SHELLS 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 5 0
*** FINAL SCF RESULTS ***
E = -2604.510642926
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -498.2301400 -67.0973680 -10.1956580 -1.0205306
S 7.2009610D+07 0.0000490 -0.0000158 -0.0000063 -0.0000019
S 7.6859820D+06 0.0001880 -0.0000607 -0.0000242 -0.0000074
S 1.3348240D+06 0.0005753 -0.0001860 -0.0000742 -0.0000228
S 3.0371420D+05 0.0015592 -0.0005049 -0.0002014 -0.0000619
S 8.3266680D+04 0.0039816 -0.0012959 -0.0005174 -0.0001591
S 2.6029000D+04 0.0100560 -0.0032906 -0.0013141 -0.0004040
S 8.9968490D+03 0.0254451 -0.0084688 -0.0033923 -0.0010439
S 3.3665500D+03 0.0639202 -0.0217871 -0.0087431 -0.0026890
S 1.3428090D+03 0.1483477 -0.0540081 -0.0219022 -0.0067548
S 5.6636340D+02 0.2831689 -0.1161416 -0.0477539 -0.0147362
S 2.4983410D+02 0.3665730 -0.1979735 -0.0849360 -0.0264385
S 1.1312160D+02 0.2308156 -0.1574597 -0.0710172 -0.0221857
S 4.5638330D+01 0.0345092 0.2739301 0.1543222 0.0498337
S 2.1857130D+01 -0.0050767 0.6198061 0.5052885 0.1745145
S 1.0444100D+01 0.0024969 0.2687683 0.2265300 0.0782616
S 4.5552250D+00 -0.0012093 0.0180460 -0.6464489 -0.2856510
S 2.0469360D+00 0.0005256 0.0008541 -0.6252017 -0.4891268
S 6.7755470D-01 -0.0002627 -0.0000086 -0.0548315 0.1776828
S 3.3353780D-01 0.0001575 -0.0000213 0.0109053 0.7321830
S 1.3402780D-01 -0.0000375 -0.0000111 -0.0022389 0.3318115
P 2P 3P 4P
BASIS/ORB.ENERGY -58.9953300 -7.5476821 -0.4558501
P 5.0578350D+04 0.0001396 -0.0000563 0.0000145
P 8.5101240D+03 0.0008152 -0.0003297 0.0000853
P 2.2986400D+03 0.0040684 -0.0016510 0.0004260
P 7.8319730D+02 0.0176870 -0.0072528 0.0018824
P 3.0553480D+02 0.0632662 -0.0264633 0.0068494
P 1.3064040D+02 0.1739055 -0.0757764 0.0198405
P 5.9330130D+01 0.3344684 -0.1537503 0.0402128
P 2.8140710D+01 0.3805509 -0.1815594 0.0485645
P 1.3662560D+01 0.1886755 0.0253744 -0.0144115
P 6.5349470D+00 0.0269871 0.3952890 -0.1248075
P 3.1114500D+00 0.0015490 0.4922540 -0.1875382
P 1.4723140D+00 0.0001911 0.1996686 -0.0286651
P 5.9142640D-01 0.0000330 0.0145744 0.3833991
P 2.3702630D-01 -0.0000301 0.0004082 0.5387650
P 9.0022450D-02 0.0000013 0.0004073 0.2349508
D 3D
BASIS/ORB.ENERGY -3.1542587
D 6.9176450D+02 0.0005516
D 2.0306310D+02 0.0048200
D 7.7678530D+01 0.0247205
D 3.3603410D+01 0.0831302
D 1.5641360D+01 0.1967458
D 7.4681440D+00 0.3205218
D 3.5128360D+00 0.3613886
D 1.5923600D+00 0.2427944
D 6.4640880D-01 0.0617789
-------------------------------------------------------------------------------------------------------
KRYPTON K(2)L(8)M(18)4S(2)4P(6), 1S
CHARGE = 36.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 20 15 9
NUMBER OF CLOSED SHELLS 4 3 1
NUMBER OF OPEN SHELLS 0 0 0
OPEN SHELL OCCUPATION NUMBER 0 0 0
*** FINAL SCF RESULTS ***
E = -2788.288402229
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -529.3673100 -72.0496940 -11.2202690 -1.1872838
S 1.1707591D+07 0.0001848 -0.0000599 -0.0000241 -0.0000077
S 1.7530660D+06 0.0005158 -0.0001674 -0.0000674 -0.0000215
S 3.9894461D+05 0.0013452 -0.0004376 -0.0001763 -0.0000563
S 1.1299920D+05 0.0032266 -0.0010526 -0.0004240 -0.0001354
S 3.6864908D+04 0.0076118 -0.0025019 -0.0010094 -0.0003222
S 1.3308700D+04 0.0179222 -0.0059416 -0.0023974 -0.0007663
S 5.1908150D+03 0.0422144 -0.0143343 -0.0058115 -0.0018555
S 2.1530297D+03 0.0959657 -0.0337622 -0.0137207 -0.0043939
S 9.3903602D+02 0.1950124 -0.0749972 -0.0309445 -0.0098969
S 4.2714550D+02 0.3134614 -0.1407301 -0.0590826 -0.0190480
S 2.0138050D+02 0.3220157 -0.1981092 -0.0877514 -0.0282864
S 9.7253536D+01 0.1514621 -0.0851767 -0.0384832 -0.0128845
S 4.3055680D+01 0.0165270 0.3587693 0.2126948 0.0732258
S 2.1209810D+01 -0.0012774 0.5794191 0.5100083 0.1824824
S 1.0445680D+01 0.0006035 0.2230721 0.1442917 0.0551778
S 4.5907630D+00 -0.0003153 0.0140867 -0.6913240 -0.3402020
S 2.1202840D+00 0.0001124 0.0007041 -0.5669544 -0.4775457
S 7.0817700D-01 -0.0000547 -0.0000745 -0.0443528 0.2879455
S 3.5037800D-01 0.0000341 -0.0000011 0.0087594 0.7008992
S 1.4518900D-01 -0.0000080 -0.0000176 -0.0019840 0.2812249
P 2P 3P 4P
BASIS/ORB.ENERGY -63.5149410 -8.4114712 -0.5230651
P 2.0288003D+04 0.0003759 -0.0001539 0.0000417
P 4.8044380D+03 0.0016306 -0.0006693 0.0001820
P 1.5600440D+03 0.0071353 -0.0029455 0.0007988
P 5.9601679D+02 0.0266102 -0.0111169 0.0030324
P 2.5221070D+02 0.0831922 -0.0356531 0.0097116
P 1.1453100D+02 0.2012831 -0.0899443 0.0247838
P 5.4473227D+01 0.3454078 -0.1634655 0.0450724
P 2.6767730D+01 0.3506776 -0.1645502 0.0460083
P 1.3294320D+01 0.1548339 0.0715364 -0.0300014
P 6.4650530D+00 0.0194493 0.4272661 -0.1447404
P 3.1176790D+00 0.0013726 0.4724415 -0.1964716
P 1.4886490D+00 0.0000493 0.1603049 0.0099577
P 6.3560500D-01 0.0000608 0.0093504 0.4144721
P 2.6124400D-01 -0.0000302 0.0004632 0.5167957
P 1.0160800D-01 0.0000082 -0.0000272 0.2105994
D 3D
BASIS/ORB.ENERGY -3.7474975
D 6.6548530D+02 0.0006914
D 2.0021573D+02 0.0057282
D 7.7557880D+01 0.0283544
D 3.3683689D+01 0.0941139
D 1.5627280D+01 0.2173091
D 7.4430590D+00 0.3359993
D 3.5330890D+00 0.3511054
D 1.6359300D+00 0.2097290
D 6.7822592D-01 0.0463290
-------------------------------------------------------------------------------------------------------
RUBIDIUM K(2)L(8)M(18)4S(2)4P(6)5S(1), 2S
CHARGE = 37.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 4 3 1
NUMBER OF OPEN SHELLS 1 0 0
OPEN SHELL OCCUPATION NUMBER 1 0 0
*** FINAL SCF RESULTS ***
E = -2979.175011378
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -561.7888100 -77.4685020 -12.5551940 -1.5655343 -0.1396307
S 9.6419450D+08 0.0000090 -0.0000029 -0.0000012 0.0000004 0.0000001
S 9.4152760D+07 0.0000366 -0.0000119 -0.0000048 0.0000016 0.0000003
S 1.6096160D+07 0.0001031 -0.0000336 -0.0000136 0.0000046 0.0000010
S 4.0773590D+06 0.0002309 -0.0000753 -0.0000306 0.0000103 0.0000022
S 1.2029040D+06 0.0005565 -0.0001815 -0.0000738 0.0000250 0.0000053
S 3.6321620D+05 0.0013558 -0.0004432 -0.0001802 0.0000609 0.0000128
S 1.1626510D+05 0.0031895 -0.0010453 -0.0004252 0.0001439 0.0000304
S 3.9689800D+04 0.0075389 -0.0024885 -0.0010128 0.0003421 0.0000720
S 1.4386300D+04 0.0180383 -0.0060096 -0.0024497 0.0008308 0.0001756
S 5.5227670D+03 0.0434531 -0.0148159 -0.0060554 0.0020433 0.0004295
S 2.2374380D+03 0.1009253 -0.0357732 -0.0147058 0.0050043 0.0010591
S 9.5428940D+02 0.2070477 -0.0803952 -0.0334353 0.0112824 0.0023687
S 4.2600190D+02 0.3284056 -0.1511867 -0.0645009 0.0221831 0.0047091
S 1.9740500D+02 0.3193986 -0.2031776 -0.0908360 0.0306818 0.0064098
S 9.3442640D+01 0.1280047 -0.0544134 -0.0255377 0.0101036 0.0022894
S 4.2379330D+01 0.0088123 0.4262205 0.2689121 -0.1009523 -0.0218142
S 2.0273620D+01 0.0005895 0.5810368 0.5354327 -0.2004933 -0.0421075
S 9.3055640D+00 -0.0003813 0.1583085 0.0214346 -0.0202196 -0.0061392
S 4.5116560D+00 0.0001671 -0.0008749 -0.7424419 0.4376313 0.1013433
S 2.1245760D+00 -0.0000878 0.0030727 -0.4885728 0.4295429 0.0975661
S 6.1373000D-01 0.0000259 -0.0006682 -0.0247603 -0.7192467 -0.1996055
S 2.4796410D-01 -0.0000087 0.0001993 0.0036955 -0.5659526 -0.2984207
S 2.5207380D-02 0.0000010 -0.0000226 -0.0003609 -0.0073427 1.0908182
P 2P 3P 4P
BASIS/ORB.ENERGY -68.4812550 -9.5782834 -0.8077124
P 1.5571320D+06 0.0000078 -0.0000032 0.0000010
P 2.0550960D+05 0.0000339 -0.0000140 0.0000042
P 4.5124010D+04 0.0001244 -0.0000515 0.0000154
P 1.3056110D+04 0.0004467 -0.0001851 0.0000553
P 4.5189830D+03 0.0016065 -0.0006686 0.0001992
P 1.7640670D+03 0.0056561 -0.0023611 0.0007061
P 7.5317060D+02 0.0186371 -0.0078706 0.0023485
P 3.4306240D+02 0.0547836 -0.0235318 0.0070681
P 1.6432690D+02 0.1355488 -0.0603664 0.0181408
P 8.1786960D+01 0.2591242 -0.1204579 0.0366437
P 4.2025020D+01 0.3469479 -0.1713338 0.0522010
P 2.1976940D+01 0.2697906 -0.0998153 0.0289924
P 1.1388510D+01 0.0895664 0.1717960 -0.0692299
P 5.9798220D+00 0.0080734 0.4211716 -0.1601828
P 3.1947780D+00 0.0016348 0.3941653 -0.1915277
P 1.6744850D+00 -0.0001677 0.1525024 0.0201305
P 7.4110260D-01 0.0001139 0.0130960 0.4301552
P 3.2259000D-01 -0.0000487 -0.0002346 0.5258165
P 1.3191520D-01 0.0000128 0.0001189 0.1743094
D 3D
BASIS/ORB.ENERGY -4.6401200
D 1.4068430D+03 0.0001857
D 4.0520410D+02 0.0016697
D 1.5342070D+02 0.0095807
D 6.6641910D+01 0.0376638
D 3.1222630D+01 0.1074684
D 1.5429480D+01 0.2196622
D 7.8202200D+00 0.3138988
D 4.0047120D+00 0.3174262
D 2.0561940D+00 0.2016254
D 1.0359800D+00 0.0649056
D 5.3515490D-01 0.0070359
D 3.3548550D-01 0.0016445
-------------------------------------------------------------------------------------------------------
STRONTIUM K(2)L(8)M(18)4S(2)4P(6)5S(2), 1S
CHARGE = 38.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 5 3 1
NUMBER OF OPEN SHELLS 0 0 0
OPEN SHELL OCCUPATION NUMBER 0 0 0
*** FINAL SCF RESULTS ***
E = -3177.382280253
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -595.2516600 -83.1089750 -13.9542110 -1.9481785 -0.1811716
S 1.3569260D+09 0.0000074 -0.0000024 -0.0000010 -0.0000004 0.0000001
S 1.4189280D+08 0.0000297 -0.0000097 -0.0000040 -0.0000014 0.0000004
S 2.2561580D+07 0.0000948 -0.0000310 -0.0000127 -0.0000045 0.0000012
S 4.7991920D+06 0.0002561 -0.0000838 -0.0000344 -0.0000122 0.0000032
S 1.2197830D+06 0.0006395 -0.0002094 -0.0000859 -0.0000306 0.0000079
S 3.5352680D+05 0.0015110 -0.0004963 -0.0002033 -0.0000723 0.0000188
S 1.1362200D+05 0.0034466 -0.0011345 -0.0004664 -0.0001659 0.0000430
S 3.9972540D+04 0.0077781 -0.0025821 -0.0010573 -0.0003763 0.0000977
S 1.5034940D+04 0.0179113 -0.0059895 -0.0024743 -0.0008803 0.0002278
S 5.9266800D+03 0.0425452 -0.0145926 -0.0059843 -0.0021318 0.0005539
S 2.4070210D+03 0.1008176 -0.0358188 -0.0149587 -0.0053275 0.0013776
S 1.0067110D+03 0.2147401 -0.0839745 -0.0349523 -0.0124933 0.0032499
S 4.3308840D+02 0.3523205 -0.1646744 -0.0718754 -0.0257507 0.0066556
S 1.9028210D+02 0.3279753 -0.2181262 -0.0969938 -0.0352012 0.0092113
S 8.3268830D+01 0.0973278 0.0208659 0.0067974 0.0028140 -0.0009003
S 3.7216830D+01 -0.0003634 0.5714902 0.4144295 0.1609886 -0.0418369
S 1.6956880D+01 0.0017269 0.5002813 0.4660454 0.1958660 -0.0525950
S 6.0329330D+00 -0.0007816 0.0577506 -0.5756631 -0.3165904 0.0887992
S 2.7319180D+00 0.0003487 -0.0083390 -0.7053800 -0.6109543 0.1762030
S 7.2816780D-01 -0.0001334 0.0026036 -0.0515307 0.6500724 -0.2325881
S 3.2427680D-01 0.0000705 -0.0013476 0.0128202 0.6296460 -0.4046882
S 5.5514810D-02 -0.0000194 0.0003590 -0.0029422 0.0226566 0.6812188
S 2.3200240D-02 0.0000094 -0.0001732 0.0013848 -0.0076556 0.4945594
P 2P 3P 4P
BASIS/ORB.ENERGY -73.6485160 -10.8029390 -1.0948752
P 1.3547070D+06 0.0000094 -0.0000039 0.0000013
P 2.0027480D+05 0.0000372 -0.0000156 0.0000050
P 4.5452310D+04 0.0001358 -0.0000569 0.0000182
P 1.3185880D+04 0.0004934 -0.0002071 0.0000664
P 4.5326570D+03 0.0017727 -0.0007463 0.0002394
P 1.7696120D+03 0.0062289 -0.0026345 0.0008457
P 7.5334270D+02 0.0204821 -0.0087577 0.0028156
P 3.4327860D+02 0.0595431 -0.0259643 0.0083726
P 1.6456650D+02 0.1451033 -0.0655884 0.0212614
P 8.1886080D+01 0.2721056 -0.1288934 0.0420972
P 4.1990790D+01 0.3501402 -0.1750366 0.0577369
P 2.1998290D+01 0.2509339 -0.0825197 0.0239004
P 1.1534090D+01 0.0767138 0.2023480 -0.0854409
P 5.9852400D+00 0.0070937 0.4569545 -0.1968151
P 3.1154600D+00 0.0009205 0.3781131 -0.1951264
P 1.5911500D+00 -0.0000352 0.1058710 0.0888551
P 7.6550800D-01 0.0000434 0.0061842 0.4767814
P 3.5261350D-01 -0.0000215 0.0005135 0.4866807
P 1.4713900D-01 0.0000058 -0.0001255 0.1203276
D 3D
BASIS/ORB.ENERGY -5.5866894
D 1.4603780D+03 0.0002075
D 4.0820880D+02 0.0019411
D 1.5361230D+02 0.0110615
D 6.6613940D+01 0.0428881
D 3.1205520D+01 0.1199402
D 1.5425240D+01 0.2370597
D 7.8089830D+00 0.3262234
D 4.0017030D+00 0.3102675
D 2.0494720D+00 0.1767317
D 1.0104080D+00 0.0470073
D 4.2661020D-01 0.0031847
D 3.6121430D-01 -0.0000796
-------------------------------------------------------------------------------------------------------
YTTRIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(1), 2D
CHARGE = 39.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 5 3 1
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 1
*** FINAL SCF RESULTS ***
E = -3382.990463061
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -629.6654800 -88.8661390 -15.3112860 -2.2380356 -0.2010215
S 1.3196340D+09 0.0000083 -0.0000027 -0.0000011 -0.0000004 0.0000001
S 1.3889770D+08 0.0000321 -0.0000105 -0.0000044 -0.0000016 0.0000004
S 2.2983740D+07 0.0001003 -0.0000329 -0.0000136 -0.0000050 0.0000013
S 4.8916790D+06 0.0002755 -0.0000905 -0.0000374 -0.0000138 0.0000037
S 1.2262860D+06 0.0006960 -0.0002289 -0.0000947 -0.0000349 0.0000094
S 3.5242810D+05 0.0016368 -0.0005398 -0.0002231 -0.0000821 0.0000221
S 1.1327720D+05 0.0037265 -0.0012329 -0.0005110 -0.0001881 0.0000505
S 3.9821710D+04 0.0083540 -0.0027847 -0.0011503 -0.0004238 0.0001140
S 1.5100880D+04 0.0189233 -0.0063699 -0.0026524 -0.0009763 0.0002619
S 5.9816070D+03 0.0449573 -0.0154937 -0.0064137 -0.0023659 0.0006367
S 2.4221700D+03 0.1066983 -0.0382945 -0.0161205 -0.0059397 0.0015926
S 1.0085020D+03 0.2249774 -0.0889150 -0.0374124 -0.0138540 0.0037320
S 4.3341100D+02 0.3582431 -0.1717402 -0.0757125 -0.0280686 0.0075252
S 1.9035410D+02 0.3173585 -0.2140590 -0.0966208 -0.0364154 0.0098645
S 8.1634850D+01 0.0845873 0.0531447 0.0247206 0.0100664 -0.0028796
S 3.7844500D+01 -0.0031755 0.5811950 0.4344509 0.1753141 -0.0473596
S 1.7520390D+01 0.0024094 0.4719773 0.4454078 0.1962596 -0.0546883
S 6.4452590D+00 -0.0010644 0.0538374 -0.5845313 -0.3391271 0.0987608
S 2.9570450D+00 0.0004883 -0.0072603 -0.7012463 -0.6367584 0.1932723
S 8.3322300D-01 -0.0001886 0.0022888 -0.0534250 0.6590798 -0.2553395
S 3.7482750D-01 0.0000975 -0.0011762 0.0123849 0.6409500 -0.4137482
S 6.8104270D-02 -0.0000265 0.0003052 -0.0027900 0.0242766 0.6545485
S 2.7801650D-02 0.0000123 -0.0001414 0.0012559 -0.0075188 0.5303467
P 2P 3P 4P
BASIS/ORB.ENERGY -78.9121730 -11.9806460 -1.3038283
P 1.2990600D+06 0.0000106 -0.0000045 0.0000015
P 2.0314360D+05 0.0000404 -0.0000171 0.0000057
P 4.5573760D+04 0.0001523 -0.0000646 0.0000217
P 1.3150260D+04 0.0005443 -0.0002310 0.0000776
P 4.5470330D+03 0.0019523 -0.0008314 0.0002795
P 1.7686180D+03 0.0068714 -0.0029408 0.0009888
P 7.5340070D+02 0.0223982 -0.0096969 0.0032678
P 3.4332350D+02 0.0646471 -0.0285781 0.0096561
P 1.6460610D+02 0.1552282 -0.0712342 0.0242235
P 8.1856200D+01 0.2845640 -0.1371007 0.0469615
P 4.1993430D+01 0.3499966 -0.1770821 0.0613236
P 2.2021000D+01 0.2342487 -0.0622274 0.0166404
P 1.1512510D+01 0.0650990 0.2379834 -0.1049455
P 5.9864180D+00 0.0049788 0.4727289 -0.2207332
P 3.1247030D+00 0.0009088 0.3477943 -0.1866633
P 1.5857970D+00 -0.0001352 0.0812267 0.1627134
P 7.6734540D-01 0.0000691 0.0032659 0.5273205
P 3.5810260D-01 -0.0000331 0.0005282 0.4218219
P 1.4807130D-01 0.0000077 -0.0001251 0.0781874
D 3D 4D
BASIS/ORB.ENERGY -6.4841473 -0.2313219
D 1.5437870D+03 0.0002139 -0.0000442
D 4.3594020D+02 0.0019608 -0.0004197
D 1.6469150D+02 0.0110726 -0.0023069
D 7.1474800D+01 0.0435198 -0.0093672
D 3.3083220D+01 0.1267697 -0.0268197
D 1.5905370D+01 0.2613201 -0.0570067
D 7.6937620D+00 0.3641172 -0.0722388
D 3.6991070D+00 0.3190825 -0.0592964
D 1.7065470D+00 0.1310821 0.0954787
D 6.4638210D-01 0.0122719 0.3648919
D 2.3255920D-01 -0.0006797 0.4966035
D 7.6305080D-02 0.0002463 0.3066013
-------------------------------------------------------------------------------------------------------
ZIRCONIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(2), 3F
CHARGE = 40.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 5 3 1
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 2
*** FINAL SCF RESULTS ***
E = -3596.257826079
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -665.0901800 -94.7992050 -16.6864400 -2.5055860 -0.2134876
S 1.3409480D+09 0.0000089 -0.0000029 -0.0000012 -0.0000005 0.0000001
S 1.3986370D+08 0.0000343 -0.0000113 -0.0000047 -0.0000018 0.0000005
S 2.4062260D+07 0.0001028 -0.0000339 -0.0000141 -0.0000053 0.0000014
S 5.1674850D+06 0.0002902 -0.0000957 -0.0000399 -0.0000151 0.0000041
S 1.2477940D+06 0.0007661 -0.0002531 -0.0001055 -0.0000399 0.0000107
S 3.4595500D+05 0.0018248 -0.0006042 -0.0002517 -0.0000952 0.0000257
S 1.1069580D+05 0.0040286 -0.0013398 -0.0005595 -0.0002115 0.0000569
S 3.9814830D+04 0.0087602 -0.0029319 -0.0012211 -0.0004622 0.0001246
S 1.5286390D+04 0.0199602 -0.0067627 -0.0028369 -0.0010720 0.0002884
S 6.0352230D+03 0.0477383 -0.0165297 -0.0069044 -0.0026173 0.0007062
S 2.4339590D+03 0.1125554 -0.0408134 -0.0173095 -0.0065475 0.0017611
S 1.0105550D+03 0.2352732 -0.0939707 -0.0399568 -0.0152129 0.0041087
S 4.3316720D+02 0.3637196 -0.1789831 -0.0796548 -0.0303195 0.0081565
S 1.9046440D+02 0.3045314 -0.2072086 -0.0949148 -0.0368883 0.0100199
S 8.0050680D+01 0.0738679 0.0877980 0.0452695 0.0189032 -0.0052909
S 3.8418340D+01 -0.0056816 0.5843074 0.4500725 0.1870384 -0.0507684
S 1.8113770D+01 0.0031057 0.4450687 0.4245901 0.1950418 -0.0546407
S 6.8791370D+00 -0.0013586 0.0505975 -0.5916747 -0.3598981 0.1054613
S 3.1906480D+00 0.0006275 -0.0063209 -0.6989954 -0.6562195 0.2016554
S 9.3450750D-01 -0.0002384 0.0019575 -0.0541657 0.6779563 -0.2712878
S 4.1915020D-01 0.0001189 -0.0009861 0.0115494 0.6409380 -0.4051507
S 7.6307310D-02 -0.0000311 0.0002443 -0.0025244 0.0234814 0.6581110
S 3.0220390D-02 0.0000141 -0.0001105 0.0011070 -0.0069928 0.5274843
P 2P 3P 4P
BASIS/ORB.ENERGY -84.3294520 -13.1706510 -1.4948716
P 1.3873920D+06 0.0000113 -0.0000048 0.0000017
P 2.0533990D+05 0.0000449 -0.0000192 0.0000067
P 4.6117600D+04 0.0001656 -0.0000709 0.0000247
P 1.3285410D+04 0.0005982 -0.0002566 0.0000892
P 4.5629230D+03 0.0021430 -0.0009224 0.0003212
P 1.7769700D+03 0.0074810 -0.0032376 0.0011267
P 7.5621980D+02 0.0243950 -0.0106850 0.0037315
P 3.4352750D+02 0.0702251 -0.0314533 0.0110045
P 1.6445350D+02 0.1655945 -0.0770966 0.0271940
P 8.1916590D+01 0.2951617 -0.1445414 0.0513015
P 4.2050510D+01 0.3495433 -0.1783246 0.0640948
P 2.1953340D+01 0.2187185 -0.0388566 0.0069313
P 1.1350420D+01 0.0535311 0.2832752 -0.1291721
P 5.8758880D+00 0.0031228 0.4865547 -0.2455300
P 3.0823000D+00 0.0008357 0.3014031 -0.1571040
P 1.5989270D+00 -0.0002039 0.0589577 0.2243260
P 7.9890740D-01 0.0000842 0.0028778 0.5283008
P 3.8326360D-01 -0.0000404 0.0002724 0.3803323
P 1.6045860D-01 0.0000082 -0.0000472 0.0662426
D 3D 4D
BASIS/ORB.ENERGY -7.3906182 -0.3159060
D 1.4472630D+03 0.0002717 -0.0000649
D 4.2789390D+02 0.0022748 -0.0005508
D 1.6486610D+02 0.0124985 -0.0030050
D 7.1796700D+01 0.0485566 -0.0118519
D 3.3226150D+01 0.1394210 -0.0341040
D 1.5940230D+01 0.2788830 -0.0686324
D 7.6873630D+00 0.3740700 -0.0860415
D 3.6833530D+00 0.3004638 -0.0513398
D 1.6994100D+00 0.1022262 0.1363830
D 6.9344320D-01 0.0073209 0.4005676
D 2.6663750D-01 0.0001440 0.4705723
D 9.3592730D-02 0.0000255 0.2379564
-------------------------------------------------------------------------------------------------------
NIOBIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(4), 6D
CHARGE = 41.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 4 3 1
NUMBER OF OPEN SHELLS 1 0 1
OPEN SHELL OCCUPATION NUMBER 1 0 4
*** FINAL SCF RESULTS ***
E = -3817.318350874
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -701.4346100 -100.8062300 -17.9759400 -2.6511616 -0.2286285
S 1.2048890D+09 0.0000103 -0.0000034 -0.0000014 -0.0000005 0.0000001
S 1.3309570D+08 0.0000381 -0.0000126 -0.0000053 -0.0000020 0.0000005
S 2.2693030D+07 0.0001180 -0.0000391 -0.0000164 -0.0000063 0.0000017
S 4.8440320D+06 0.0003220 -0.0001067 -0.0000448 -0.0000172 0.0000046
S 1.2317800D+06 0.0007995 -0.0002652 -0.0001114 -0.0000428 0.0000114
S 3.5754560D+05 0.0018588 -0.0006182 -0.0002594 -0.0000998 0.0000266
S 1.1603900D+05 0.0042034 -0.0014032 -0.0005903 -0.0002271 0.0000604
S 4.0530320D+04 0.0095864 -0.0032259 -0.0013535 -0.0005214 0.0001389
S 1.5164950D+04 0.0216875 -0.0073806 -0.0031199 -0.0011997 0.0003187
S 6.0233870D+03 0.0498635 -0.0174058 -0.0073210 -0.0028257 0.0007536
S 2.4807450D+03 0.1137268 -0.0414644 -0.0177419 -0.0068274 0.0018127
S 1.0537180D+03 0.2308734 -0.0930386 -0.0398107 -0.0154392 0.0041235
S 4.6135570D+02 0.3542491 -0.1736606 -0.0779936 -0.0301920 0.0080128
S 2.0609060D+02 0.3044534 -0.2079312 -0.0954635 -0.0378158 0.0101733
S 8.9853290D+01 0.0803038 0.0637362 0.0314245 0.0136893 -0.0038841
S 4.2087470D+01 -0.0027308 0.5773702 0.4426930 0.1869833 -0.0500378
S 1.9679130D+01 0.0022033 0.4681418 0.4482152 0.2101270 -0.0583825
S 7.3422450D+00 -0.0010046 0.0556035 -0.5874338 -0.3700996 0.1081814
S 3.4436180D+00 0.0004756 -0.0080525 -0.7019429 -0.6713734 0.2033611
S 1.0401380D+00 -0.0001833 0.0024869 -0.0552092 0.6839687 -0.2691888
S 4.5959150D-01 0.0000918 -0.0012322 0.0110075 0.6472812 -0.4087981
S 9.1934610D-02 -0.0000259 0.0003295 -0.0026278 0.0268167 0.5326394
S 3.6757290D-02 0.0000114 -0.0001487 0.0011451 -0.0111054 0.6525443
P 2P 3P 4P
BASIS/ORB.ENERGY -89.7981740 -14.2699970 -1.5778651
P 1.4010550D+06 0.0000125 -0.0000054 0.0000019
P 2.0685950D+05 0.0000494 -0.0000213 0.0000076
P 4.6261660D+04 0.0001828 -0.0000790 0.0000281
P 1.3279500D+04 0.0006603 -0.0002861 0.0001015
P 4.5630500D+03 0.0023512 -0.0010222 0.0003632
P 1.7788680D+03 0.0081777 -0.0035765 0.0012701
P 7.5647780D+02 0.0265835 -0.0117731 0.0041963
P 3.4351450D+02 0.0758214 -0.0343871 0.0122823
P 1.6444320D+02 0.1761122 -0.0831245 0.0299470
P 8.1906870D+01 0.3059313 -0.1521900 0.0552024
P 4.2071980D+01 0.3464351 -0.1774008 0.0650302
P 2.1935600D+01 0.2021291 -0.0140217 -0.0038638
P 1.1307980D+01 0.0440888 0.3195870 -0.1496052
P 5.8706910D+00 0.0023055 0.4888065 -0.2606992
P 3.0900680D+00 0.0006043 0.2662510 -0.1228204
P 1.5989740D+00 -0.0001432 0.0437496 0.2907393
P 8.0008940D-01 0.0000394 0.0019304 0.5279468
P 3.8372200D-01 -0.0000266 0.0002934 0.3289007
P 1.6163000D-01 0.0000030 0.0000076 0.0534895
D 3D 4D
BASIS/ORB.ENERGY -8.2038968 -0.2867945
D 4.1075270D+03 0.0000746 -0.0000180
D 6.3423290D+02 0.0015112 -0.0003641
D 2.0007400D+02 0.0113339 -0.0027537
D 7.8968190D+01 0.0507897 -0.0123618
D 3.4695890D+01 0.1522684 -0.0377206
D 1.6146580D+01 0.3035331 -0.0741269
D 7.5898300D+00 0.3929090 -0.0917375
D 3.5362290D+00 0.2791686 -0.0261409
D 1.5431620D+00 0.0685678 0.1996844
D 6.3185980D-01 0.0010686 0.4184928
D 2.3968880D-01 0.0008485 0.4290008
D 8.3414910D-02 -0.0001996 0.2123339
-------------------------------------------------------------------------------------------------------
MOLYBDENUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(5), 7S
CHARGE = 42.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 4 3 1
NUMBER OF OPEN SHELLS 1 0 1
OPEN SHELL OCCUPATION NUMBER 1 0 5
*** FINAL SCF RESULTS ***
E = -4046.292011494
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -738.9189700 -107.1150400 -19.4078570 -2.8956597 -0.2370909
S 1.4423010D+09 0.0000102 -0.0000034 -0.0000014 -0.0000006 0.0000001
S 1.3850920D+08 0.0000422 -0.0000140 -0.0000059 -0.0000023 0.0000006
S 2.2330600D+07 0.0001289 -0.0000429 -0.0000181 -0.0000071 0.0000019
S 4.8760050D+06 0.0003411 -0.0001135 -0.0000479 -0.0000188 0.0000050
S 1.2466860D+06 0.0008535 -0.0002843 -0.0001202 -0.0000471 0.0000125
S 3.5922570D+05 0.0020179 -0.0006739 -0.0002848 -0.0001117 0.0000296
S 1.1456530D+05 0.0045932 -0.0015407 -0.0006526 -0.0002557 0.0000678
S 4.0226950D+04 0.0101563 -0.0034329 -0.0014509 -0.0005696 0.0001512
S 1.5261270D+04 0.0228096 -0.0078091 -0.0033233 -0.0013017 0.0003447
S 6.0670310D+03 0.0526862 -0.0184900 -0.0078394 -0.0030840 0.0008194
S 2.4900560D+03 0.1199842 -0.0441690 -0.0190277 -0.0074585 0.0019739
S 1.0531300D+03 0.2408190 -0.0981967 -0.0424197 -0.0167761 0.0044641
S 4.6145170D+02 0.3567087 -0.1790484 -0.0811358 -0.0319941 0.0084640
S 2.0721980D+02 0.2913603 -0.2008403 -0.0933453 -0.0378199 0.0101429
S 9.0051400D+01 0.0712773 0.0902098 0.0475938 0.0209931 -0.0058375
S 4.3063020D+01 -0.0035553 0.5804685 0.4556318 0.1965333 -0.0524777
S 2.0396970D+01 0.0022988 0.4473644 0.4333044 0.2096913 -0.0582177
S 7.8512320D+00 -0.0010417 0.0526349 -0.5873321 -0.3831555 0.1119486
S 3.7185010D+00 0.0004841 -0.0068239 -0.7060291 -0.6870366 0.2086032
S 1.1453490D+00 -0.0001827 0.0020440 -0.0580356 0.6942597 -0.2774364
S 5.0537080D-01 0.0000904 -0.0010129 0.0113983 0.6482264 -0.4026790
S 1.0456460D-01 -0.0000252 0.0002638 -0.0027393 0.0269224 0.4980573
S 4.0524980D-02 0.0000107 -0.0001173 0.0011492 -0.0112202 0.6871143
P 2P 3P 4P
BASIS/ORB.ENERGY -95.5423090 -15.5041140 -1.7488269
P 1.4176790D+06 0.0000136 -0.0000059 0.0000022
P 2.0865440D+05 0.0000543 -0.0000237 0.0000086
P 4.6272250D+04 0.0002023 -0.0000883 0.0000321
P 1.3257510D+04 0.0007254 -0.0003173 0.0001152
P 4.5679090D+03 0.0025731 -0.0011294 0.0004107
P 1.7793670D+03 0.0089335 -0.0039466 0.0014353
P 7.5673640D+02 0.0288640 -0.0129178 0.0047140
P 3.4351670D+02 0.0816992 -0.0375038 0.0137250
P 1.6440970D+02 0.1866685 -0.0892650 0.0329482
P 8.1916810D+01 0.3159408 -0.1595899 0.0593857
P 4.2078780D+01 0.3420744 -0.1748539 0.0654411
P 2.1905730D+01 0.1854156 0.0125188 -0.0158812
P 1.1282450D+01 0.0359765 0.3538921 -0.1714666
P 5.8690470D+00 0.0018212 0.4868715 -0.2745045
P 3.0850870D+00 0.0003711 0.2311728 -0.0800295
P 1.5987470D+00 -0.0000775 0.0312378 0.3531786
P 8.0073240D-01 -0.0000023 0.0017118 0.5210330
P 3.8552660D-01 -0.0000122 0.0001608 0.2789365
P 1.6187280D-01 -0.0000006 0.0000355 0.0385143
D 3D 4D
BASIS/ORB.ENERGY -9.1464741 -0.3409629
D 2.5824030D+03 0.0001263 -0.0000324
D 6.9301570D+02 0.0011848 -0.0003123
D 2.5547700D+02 0.0072595 -0.0018789
D 1.0751770D+02 0.0323236 -0.0085619
D 4.8475040D+01 0.1054893 -0.0277891
D 2.2831430D+01 0.2432203 -0.0656039
D 1.0889790D+01 0.3741045 -0.0945962
D 5.1458410D+00 0.3491265 -0.0762204
D 2.3426160D+00 0.1347105 0.1214173
D 9.4059410D-01 0.0103911 0.4094502
D 3.5013850D-01 0.0000834 0.4712928
D 1.1727850D-01 -0.0000165 0.2554680
-------------------------------------------------------------------------------------------------------
TECHNETIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(5), 6S
CHARGE = 43.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 5 3 1
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 5
*** FINAL SCF RESULTS ***
E = -4283.158588404
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -777.6166800 -113.7948000 -21.0493840 -3.2987900 -0.2406757
S 1.2434930D+09 0.0000118 -0.0000039 -0.0000017 0.0000007 0.0000002
S 1.3811110D+08 0.0000430 -0.0000143 -0.0000061 0.0000024 0.0000006
S 2.4017470D+07 0.0001308 -0.0000437 -0.0000186 0.0000074 0.0000019
S 5.1186040D+06 0.0003639 -0.0001215 -0.0000517 0.0000207 0.0000054
S 1.2642730D+06 0.0009301 -0.0003111 -0.0001324 0.0000530 0.0000138
S 3.5501440D+05 0.0022146 -0.0007427 -0.0003160 0.0001265 0.0000331
S 1.1281890D+05 0.0049451 -0.0016666 -0.0007106 0.0002841 0.0000742
S 4.0070800D+04 0.0107512 -0.0036503 -0.0015537 0.0006225 0.0001630
S 1.5361320D+04 0.0239161 -0.0082353 -0.0035279 0.0014098 0.0003681
S 6.1232190D+03 0.0555747 -0.0196128 -0.0083783 0.0033643 0.0008814
S 2.4964180D+03 0.1267012 -0.0470814 -0.0204211 0.0081676 0.0021323
S 1.0533090D+03 0.2495556 -0.1030063 -0.0448965 0.0181332 0.0047570
S 4.6270880D+02 0.3580080 -0.1837619 -0.0840213 0.0338086 0.0088265
S 2.0861440D+02 0.2793057 -0.1934275 -0.0909221 0.0377270 0.0099717
S 8.9548210D+01 0.0633370 0.1229453 0.0682062 -0.0305643 -0.0082712
S 4.3508730D+01 -0.0048350 0.5854568 0.4737453 -0.2093124 -0.0552561
S 2.0912250D+01 0.0026327 0.4190239 0.4062270 -0.2037793 -0.0558888
S 8.2327740D+00 -0.0011958 0.0484274 -0.6103444 0.4153879 0.1199622
S 3.9356300D+00 0.0005614 -0.0061482 -0.6883410 0.6926790 0.2088598
S 1.2646690D+00 -0.0002063 0.0017925 -0.0556342 -0.7128742 -0.2859848
S 5.5784720D-01 0.0000936 -0.0008348 0.0091459 -0.6510532 -0.3808720
S 9.8231430D-02 -0.0000226 0.0001884 -0.0019290 -0.0226165 0.6277876
S 3.7194760D-02 0.0000100 -0.0000833 0.0008245 0.0066220 0.5484166
P 2P 3P 4P
BASIS/ORB.ENERGY -101.6294800 -16.9398480 -2.0638575
P 1.4890350D+06 0.0000146 -0.0000064 0.0000024
P 2.0890460D+05 0.0000606 -0.0000266 0.0000100
P 4.6094990D+04 0.0002223 -0.0000979 0.0000366
P 1.3270960D+04 0.0007942 -0.0003505 0.0001310
P 4.5677710D+03 0.0028166 -0.0012474 0.0004666
P 1.7801040D+03 0.0097227 -0.0043370 0.0016238
P 7.5707620D+02 0.0312818 -0.0141408 0.0053087
P 3.4347160D+02 0.0878198 -0.0407882 0.0153770
P 1.6437730D+02 0.1972232 -0.0955035 0.0362852
P 8.1935420D+01 0.3252208 -0.1667169 0.0640119
P 4.2071990D+01 0.3363534 -0.1705522 0.0652775
P 2.1870090D+01 0.1689046 0.0405095 -0.0291628
P 1.1268760D+01 0.0291391 0.3860589 -0.1957541
P 5.8655530D+00 0.0014947 0.4813312 -0.2860627
P 3.0540780D+00 0.0001860 0.1971021 -0.0284656
P 1.5960470D+00 -0.0000329 0.0201630 0.4111579
P 8.0384180D-01 -0.0000282 0.0021216 0.5088366
P 3.9140030D-01 -0.0000018 -0.0001629 0.2261542
P 1.6008010D-01 -0.0000016 0.0000581 0.0234292
D 3D 4D
BASIS/ORB.ENERGY -10.2844600 -0.5149400
D 2.4862630D+03 0.0001472 -0.0000429
D 6.9915450D+02 0.0013143 -0.0003855
D 2.5762490D+02 0.0080949 -0.0023745
D 1.0821340D+02 0.0358015 -0.0105917
D 4.8710460D+01 0.1152207 -0.0344193
D 2.2919570D+01 0.2592855 -0.0779582
D 1.0901540D+01 0.3845457 -0.1102091
D 5.1600500D+00 0.3317924 -0.0691403
D 2.3518510D+00 0.1115021 0.1636513
D 1.0005040D+00 0.0064763 0.4387158
D 4.0170000D-01 0.0006754 0.4418038
D 1.4688780D-01 -0.0001740 0.1839687
-------------------------------------------------------------------------------------------------------
RUTHENIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(7), 5F
CHARGE = 44.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 4 3 1
NUMBER OF OPEN SHELLS 1 0 1
OPEN SHELL OCCUPATION NUMBER 1 0 7
*** FINAL SCF RESULTS ***
E = -4528.110876216
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -817.1161100 -120.4066800 -22.4578470 -3.4378843 -0.2380346
S 2.2913010D+09 0.0000088 -0.0000029 -0.0000013 0.0000005 0.0000001
S 1.9771230D+08 0.0000398 -0.0000133 -0.0000057 0.0000023 0.0000006
S 2.8318070D+07 0.0001378 -0.0000462 -0.0000198 0.0000080 0.0000020
S 5.2667880D+06 0.0004106 -0.0001377 -0.0000589 0.0000238 0.0000059
S 1.2103250D+06 0.0010627 -0.0003570 -0.0001529 0.0000618 0.0000154
S 3.3568960D+05 0.0024542 -0.0008265 -0.0003538 0.0001430 0.0000357
S 1.0982600D+05 0.0051949 -0.0017592 -0.0007548 0.0003047 0.0000760
S 4.0551990D+04 0.0110451 -0.0037661 -0.0016131 0.0006530 0.0001632
S 1.5648690D+04 0.0252391 -0.0087392 -0.0037660 0.0015194 0.0003788
S 6.1658910D+03 0.0589563 -0.0209234 -0.0090006 0.0036521 0.0009134
S 2.5036550D+03 0.1328573 -0.0498363 -0.0217531 0.0087826 0.0021893
S 1.0546390D+03 0.2586989 -0.1080699 -0.0474981 0.0193995 0.0048587
S 4.6289790D+02 0.3599103 -0.1890604 -0.0871842 0.0354006 0.0088251
S 2.0938660D+02 0.2654100 -0.1840298 -0.0873927 0.0368527 0.0093057
S 8.9720430D+01 0.0555239 0.1539396 0.0885450 -0.0403033 -0.0103687
S 4.4210660D+01 -0.0049298 0.5838543 0.4853852 -0.2166216 -0.0546435
S 2.1566910D+01 0.0025118 0.3967117 0.3838066 -0.1984296 -0.0520863
S 8.6659190D+00 -0.0011282 0.0455261 -0.6236389 0.4396616 0.1214628
S 4.1780060D+00 0.0005170 -0.0055579 -0.6791884 0.6864663 0.1978416
S 1.3606990D+00 -0.0001819 0.0015454 -0.0541669 -0.7367139 -0.2842595
S 5.8893690D-01 0.0000796 -0.0007053 0.0082532 -0.6363664 -0.3492328
S 1.0086070D-01 -0.0000192 0.0001556 -0.0017994 -0.0226991 0.5779252
S 3.8257260D-02 0.0000086 -0.0000732 0.0007914 0.0083693 0.5843892
P 2P 3P 4P
BASIS/ORB.ENERGY -107.6232400 -18.1377260 -2.1405108
P 1.4433300D+06 0.0000163 -0.0000072 0.0000027
P 2.1323560D+05 0.0000640 -0.0000284 0.0000107
P 4.7725040D+04 0.0002346 -0.0001041 0.0000394
P 1.3679820D+04 0.0008432 -0.0003753 0.0001419
P 4.6660900D+03 0.0030141 -0.0013460 0.0005093
P 1.8021720D+03 0.0104794 -0.0047166 0.0017868
P 7.6156340D+02 0.0337251 -0.0153885 0.0058445
P 3.4443780D+02 0.0940594 -0.0441712 0.0168570
P 1.6431970D+02 0.2090568 -0.1024579 0.0394085
P 8.1639640D+01 0.3353205 -0.1743568 0.0678544
P 4.1899800D+01 0.3276741 -0.1632946 0.0627468
P 2.1801870D+01 0.1520022 0.0701082 -0.0435286
P 1.1271930D+01 0.0233813 0.4135309 -0.2152338
P 5.8951390D+00 0.0013057 0.4671858 -0.2872105
P 3.0621530D+00 0.0000332 0.1692535 0.0327604
P 1.5467710D+00 0.0000000 0.0140806 0.4826458
P 7.4958480D-01 -0.0000467 0.0013728 0.4834627
P 3.4819360D-01 0.0000036 -0.0000179 0.1609363
P 1.3161250D-01 -0.0000033 0.0000527 0.0109377
D 3D 4D
BASIS/ORB.ENERGY -11.1824660 -0.3925127
D 2.4767220D+03 0.0001671 -0.0000484
D 7.0406480D+02 0.0014639 -0.0004220
D 2.5924870D+02 0.0090505 -0.0026327
D 1.0835570D+02 0.0399059 -0.0116297
D 4.8746220D+01 0.1255915 -0.0372476
D 2.2967270D+01 0.2747649 -0.0811534
D 1.0909350D+01 0.3927231 -0.1113734
D 5.1754750D+00 0.3119032 -0.0515340
D 2.3616410D+00 0.0914891 0.1918384
D 1.0098370D+00 0.0043347 0.4310590
D 3.9065710D-01 0.0008399 0.4272681
D 1.3326060D-01 -0.0000448 0.2038036
-------------------------------------------------------------------------------------------------------
RHODIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(8), 4F
CHARGE = 45.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 4 3 1
NUMBER OF OPEN SHELLS 1 0 1
OPEN SHELL OCCUPATION NUMBER 1 0 8
*** FINAL SCF RESULTS ***
E = -4781.326572973
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -857.8155000 -127.3637100 -24.0481010 -3.7108469 -0.2355330
S 9.2937800D+08 0.0000167 -0.0000056 -0.0000024 0.0000010 0.0000002
S 1.1100870D+08 0.0000560 -0.0000188 -0.0000081 0.0000033 0.0000008
S 2.1009460D+07 0.0001598 -0.0000538 -0.0000231 0.0000095 0.0000023
S 4.7417420D+06 0.0004314 -0.0001453 -0.0000625 0.0000256 0.0000061
S 1.2170830D+06 0.0010730 -0.0003619 -0.0001559 0.0000638 0.0000152
S 3.5311060D+05 0.0024893 -0.0008420 -0.0003627 0.0001483 0.0000355
S 1.1424040D+05 0.0055722 -0.0018936 -0.0008166 0.0003343 0.0000798
S 4.0087940D+04 0.0124902 -0.0042839 -0.0018483 0.0007555 0.0001809
S 1.5046750D+04 0.0278531 -0.0096914 -0.0041955 0.0017204 0.0004094
S 6.0281360D+03 0.0614958 -0.0220281 -0.0095562 0.0039048 0.0009388
S 2.5388120D+03 0.1312310 -0.0494887 -0.0216905 0.0089302 0.0021153
S 1.1153500D+03 0.2442045 -0.1026733 -0.0455415 0.0186469 0.0045168
S 5.0996930D+02 0.3394139 -0.1746018 -0.0804033 0.0335462 0.0078657
S 2.3963150D+02 0.2718749 -0.1893696 -0.0910466 0.0374593 0.0093978
S 1.1199460D+02 0.0753634 0.0613703 0.0360227 -0.0140920 -0.0044441
S 5.4147270D+01 0.0000704 0.5332685 0.4058718 -0.1892265 -0.0435868
S 2.6319690D+01 0.0015841 0.4878491 0.5057443 -0.2406957 -0.0641136
S 1.1329400D+01 -0.0009675 0.0871509 -0.3138844 0.1703849 0.0563350
S 5.8670960D+00 0.0006228 -0.0111825 -0.7881131 0.7849564 0.1875468
S 2.9761080D+00 -0.0003078 0.0048020 -0.2289982 0.1210296 0.0710004
S 1.2411080D+00 0.0001088 -0.0015311 -0.0111752 -0.9078466 -0.4152194
S 5.3092230D-01 -0.0000297 0.0003610 0.0000485 -0.4343824 -0.1570193
S 6.2886270D-02 0.0000027 -0.0000366 -0.0000788 -0.0039786 1.0827857
P 2P 3P 4P
BASIS/ORB.ENERGY -113.9311000 -19.5085740 -2.3373279
P 1.4491960D+06 0.0000178 -0.0000079 0.0000030
P 2.1390440D+05 0.0000700 -0.0000313 0.0000120
P 4.7865170D+04 0.0002562 -0.0001146 0.0000440
P 1.3702280D+04 0.0009205 -0.0004129 0.0001587
P 4.6692180D+03 0.0032829 -0.0014780 0.0005682
P 1.8030640D+03 0.0113647 -0.0051590 0.0019872
P 7.6182740D+02 0.0363946 -0.0167611 0.0064686
P 3.4443200D+02 0.1005794 -0.0477361 0.0185352
P 1.6428620D+02 0.2198423 -0.1090267 0.0426353
P 8.1623130D+01 0.3429039 -0.1805899 0.0716168
P 4.1887000D+01 0.3187781 -0.1550832 0.0597986
P 2.1782800D+01 0.1370317 0.0999361 -0.0584588
P 1.1270260D+01 0.0187091 0.4402503 -0.2378542
P 5.9078050D+00 0.0011125 0.4490647 -0.2823979
P 3.0532760D+00 -0.0000639 0.1418117 0.0943105
P 1.5414790D+00 0.0000150 0.0093452 0.5146472
P 7.4778050D-01 -0.0000554 0.0014239 0.4477211
P 3.4790060D-01 0.0000064 -0.0000665 0.1295643
P 1.2790300D-01 -0.0000037 0.0000566 0.0075843
D 3D 4D
BASIS/ORB.ENERGY -12.2467930 -0.4267308
D 2.7333870D+03 0.0001698 -0.0000513
D 7.1971690D+02 0.0016166 -0.0004839
D 2.6281470D+02 0.0099434 -0.0030190
D 1.0905680D+02 0.0441627 -0.0133833
D 4.8689940D+01 0.1379858 -0.0427781
D 2.2909960D+01 0.2891763 -0.0885297
D 1.0963730D+01 0.3935077 -0.1161494
D 5.2380870D+00 0.2934214 -0.0356418
D 2.3729900D+00 0.0763509 0.2298086
D 1.0239690D+00 0.0023954 0.4374173
D 4.0469550D-01 0.0010801 0.3988519
D 1.4147220D-01 -0.0000477 0.1799559
-------------------------------------------------------------------------------------------------------
PALLADIUM K(2)L(8)M(18)4S(2)4P(6)5S(0)4D(10), 1S
CHARGE = 46.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 4 3 2
NUMBER OF OPEN SHELLS 0 0 0
OPEN SHELL OCCUPATION NUMBER 0 0 0
*** FINAL SCF RESULTS ***
E = -5042.907433628
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S
BASIS/ORB.ENERGY -899.4492100 -134.3806500 -25.5307030 -3.8387510
S 1.0514600D+09 0.0000166 -0.0000056 -0.0000024 -0.0000010
S 1.2177690D+08 0.0000583 -0.0000197 -0.0000085 -0.0000035
S 2.1652850D+07 0.0001725 -0.0000583 -0.0000252 -0.0000104
S 4.7998030D+06 0.0004610 -0.0001559 -0.0000675 -0.0000278
S 1.2237080D+06 0.0011518 -0.0003900 -0.0001689 -0.0000696
S 3.5235040D+05 0.0026789 -0.0009097 -0.0003941 -0.0001623
S 1.1369570D+05 0.0059609 -0.0020353 -0.0008826 -0.0003637
S 4.0045200D+04 0.0132276 -0.0045561 -0.0019769 -0.0008144
S 1.5077210D+04 0.0294800 -0.0103208 -0.0044933 -0.0018533
S 6.0255250D+03 0.0650587 -0.0234333 -0.0102274 -0.0042165
S 2.5375220D+03 0.1371261 -0.0522571 -0.0230458 -0.0095335
S 1.1158770D+03 0.2522242 -0.1071991 -0.0478967 -0.0198254
S 5.0951880D+02 0.3421690 -0.1803799 -0.0837571 -0.0350345
S 2.3924080D+02 0.2604681 -0.1811533 -0.0879413 -0.0368890
S 1.1051610D+02 0.0660920 0.0865154 0.0517755 0.0221629
S 5.5782290D+01 -0.0020031 0.5185694 0.4016263 0.1871081
S 2.8003580D+01 0.0023391 0.4719975 0.4922282 0.2404980
S 1.2744070D+01 -0.0015245 0.0984229 -0.2089400 -0.1176528
S 6.9481750D+00 0.0011011 -0.0116697 -0.7653720 -0.6814720
S 3.6695430D+00 -0.0006237 0.0062988 -0.3329198 -0.3907801
S 1.7771000D+00 0.0002802 -0.0024850 -0.0251142 0.6306690
S 8.4223930D-01 -0.0001026 0.0007796 -0.0010788 0.6995733
S 3.6214420D-01 0.0000228 -0.0001836 -0.0003669 0.1273981
P 2P 3P 4P
BASIS/ORB.ENERGY -120.2687200 -20.7648610 -2.4005444
P 1.4515300D+06 0.0000195 -0.0000087 0.0000034
P 2.1430360D+05 0.0000765 -0.0000344 0.0000133
P 4.7983560D+04 0.0002794 -0.0001259 0.0000488
P 1.3714470D+04 0.0010044 -0.0004540 0.0001761
P 4.6695630D+03 0.0035682 -0.0016190 0.0006276
P 1.8041900D+03 0.0122993 -0.0056284 0.0021881
P 7.6189240D+02 0.0392203 -0.0182252 0.0070941
P 3.4442840D+02 0.1072383 -0.0514112 0.0201601
P 1.6427330D+02 0.2306614 -0.1157232 0.0456645
P 8.1599440D+01 0.3494390 -0.1861692 0.0746767
P 4.1887370D+01 0.3086503 -0.1450918 0.0554092
P 2.1763920D+01 0.1231813 0.1304914 -0.0736895
P 1.1271320D+01 0.0146890 0.4636370 -0.2587405
P 5.9225490D+00 0.0010691 0.4273483 -0.2677076
P 3.0323550D+00 -0.0002012 0.1177340 0.1560711
P 1.5370540D+00 0.0000604 0.0054436 0.5269151
P 7.4601760D-01 -0.0000783 0.0017171 0.4111985
P 3.4394500D-01 0.0000132 -0.0001443 0.1122677
P 1.2756040D-01 -0.0000060 0.0000976 0.0064308
D 3D 4D
BASIS/ORB.ENERGY -13.1922810 -0.3264560
D 2.6648900D+03 0.0001891 -0.0000569
D 7.4702560D+02 0.0016548 -0.0004873
D 2.7679020D+02 0.0099111 -0.0029902
D 1.1633710D+02 0.0433137 -0.0129370
D 5.2053150D+01 0.1380823 -0.0425185
D 2.4191290D+01 0.2997793 -0.0904497
D 1.1336250D+01 0.4084288 -0.1198077
D 5.3113190D+00 0.2832844 -0.0162420
D 2.3214210D+00 0.0612437 0.2716317
D 9.7178560D-01 0.0000542 0.4401549
D 3.6940300D-01 0.0008487 0.3732542
D 1.2267130D-01 -0.0002206 0.1769291
-------------------------------------------------------------------------------------------------------
SILVER K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(10), 2S
CHARGE = 47.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 4 3 2
NUMBER OF OPEN SHELLS 1 0 0
OPEN SHELL OCCUPATION NUMBER 1 0 0
*** FINAL SCF RESULTS ***
E = -5312.999006338
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -942.4683300 -141.9220200 -27.3730520 -4.2717899 -0.2366372
S 1.4242040D+09 0.0000153 -0.0000052 -0.0000023 0.0000009 0.0000002
S 1.3434240D+08 0.0000623 -0.0000211 -0.0000092 0.0000038 0.0000009
S 2.2221430D+07 0.0001869 -0.0000634 -0.0000276 0.0000115 0.0000026
S 4.7612140D+06 0.0005053 -0.0001715 -0.0000746 0.0000312 0.0000070
S 1.2029560D+06 0.0012431 -0.0004227 -0.0001841 0.0000769 0.0000172
S 3.4977170D+05 0.0028606 -0.0009755 -0.0004247 0.0001775 0.0000396
S 1.1258530D+05 0.0064553 -0.0022139 -0.0009659 0.0004031 0.0000899
S 3.9349020D+04 0.0143028 -0.0049514 -0.0021578 0.0009032 0.0002020
S 1.4864230D+04 0.0313663 -0.0110434 -0.0048439 0.0020198 0.0004500
S 5.9870730D+03 0.0683030 -0.0247786 -0.0108482 0.0045568 0.0010208
S 2.5477870D+03 0.1405159 -0.0539951 -0.0240510 0.0100254 0.0022306
S 1.1354020D+03 0.2537077 -0.1089366 -0.0487315 0.0206459 0.0046379
S 5.1999390D+02 0.3449688 -0.1840954 -0.0867558 0.0363274 0.0080711
S 2.4107010D+02 0.2573953 -0.1796239 -0.0863794 0.0379634 0.0086398
S 1.0712390D+02 0.0568075 0.1421237 0.0828044 -0.0397403 -0.0093068
S 5.2477240D+01 -0.0031204 0.5804607 0.4898863 -0.2260943 -0.0507464
S 2.5543550D+01 0.0018585 0.4099637 0.4038373 -0.2193534 -0.0521317
S 1.0282920D+01 -0.0008598 0.0481616 -0.6329905 0.4815603 0.1212264
S 5.0324640D+00 0.0003937 -0.0062478 -0.6776925 0.7027467 0.1784810
S 1.7024590D+00 -0.0001325 0.0015938 -0.0540199 -0.7812054 -0.2656006
S 7.2072090D-01 0.0000533 -0.0006672 0.0065837 -0.6211321 -0.2982036
S 1.0485820D-01 -0.0000112 0.0001302 -0.0013350 -0.0187343 0.5708721
S 3.8060620D-02 0.0000051 -0.0000594 0.0005970 0.0057605 0.5679551
P 2P 3P 4P
BASIS/ORB.ENERGY -127.0952400 -22.3703790 -2.7427266
P 1.4890430D+06 0.0000209 -0.0000095 0.0000037
P 2.1738320D+05 0.0000831 -0.0000377 0.0000149
P 4.8066390D+04 0.0003060 -0.0001389 0.0000548
P 1.3707480D+04 0.0010921 -0.0004971 0.0001964
P 4.6788940D+03 0.0038587 -0.0017637 0.0006962
P 1.8063970D+03 0.0133006 -0.0061345 0.0024298
P 7.6182950D+02 0.0421850 -0.0197703 0.0078380
P 3.4442310D+02 0.1140851 -0.0552383 0.0220828
P 1.6425420D+02 0.2414019 -0.1224509 0.0492430
P 8.1556610D+01 0.3553378 -0.1913998 0.0783694
P 4.1824890D+01 0.2979061 -0.1330903 0.0504796
P 2.1705110D+01 0.1095220 0.1620281 -0.0909453
P 1.1276060D+01 0.0114240 0.4830379 -0.2812356
P 5.9409340D+00 0.0009688 0.4013388 -0.2495791
P 3.0334390D+00 -0.0002574 0.0972790 0.2176983
P 1.5312680D+00 0.0000662 0.0038034 0.5441408
P 7.4570420D-01 -0.0000786 0.0014362 0.3739508
P 3.4430970D-01 0.0000141 -0.0001152 0.0834603
P 1.1692110D-01 -0.0000046 0.0000540 0.0033903
D 3D 4D
BASIS/ORB.ENERGY -14.4784070 -0.5106044
D 4.1870490D+03 0.0001076 -0.0000345
D 9.3414040D+02 0.0013743 -0.0004360
D 3.0365240D+02 0.0102006 -0.0032877
D 1.1914120D+02 0.0483751 -0.0155624
D 5.1770470D+01 0.1532828 -0.0505944
D 2.3949640D+01 0.3150444 -0.1020851
D 1.1350170D+01 0.4016895 -0.1243925
D 5.4371820D+00 0.2583463 -0.0019151
D 2.4745750D+00 0.0546641 0.2875060
D 1.0762690D+00 0.0008448 0.4419797
D 4.3477530D-01 0.0005790 0.3546122
D 1.5732580D-01 -0.0001443 0.1411457
-------------------------------------------------------------------------------------------------------
CADMIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10), 1S
CHARGE = 48.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 5 3 2
NUMBER OF OPEN SHELLS 0 0 0
OPEN SHELL OCCUPATION NUMBER 0 0 0
*** FINAL SCF RESULTS ***
E = -5591.533823244
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -986.6305700 -149.7287100 -29.3096660 -4.7441304 -0.2809024
S 1.2809250D+09 0.0000172 -0.0000058 -0.0000026 0.0000011 0.0000003
S 1.3386140D+08 0.0000659 -0.0000224 -0.0000098 0.0000042 0.0000010
S 2.2228700D+07 0.0002013 -0.0000685 -0.0000300 0.0000127 0.0000031
S 4.7661420D+06 0.0005382 -0.0001834 -0.0000802 0.0000340 0.0000084
S 1.2108270D+06 0.0013235 -0.0004518 -0.0001978 0.0000838 0.0000207
S 3.4978940D+05 0.0030712 -0.0010517 -0.0004603 0.0001951 0.0000483
S 1.1215930D+05 0.0068892 -0.0023730 -0.0010406 0.0004406 0.0001090
S 3.9264130D+04 0.0151804 -0.0052806 -0.0023143 0.0009826 0.0002435
S 1.4832470D+04 0.0332648 -0.0117764 -0.0051908 0.0021964 0.0005430
S 5.9712030D+03 0.0719663 -0.0262875 -0.0115827 0.0049348 0.0012246
S 2.5429580D+03 0.1468296 -0.0569398 -0.0254910 0.0107859 0.0026644
S 1.1337150D+03 0.2606717 -0.1134658 -0.0511704 0.0219957 0.0054711
S 5.2254220D+02 0.3407651 -0.1850543 -0.0877869 0.0373137 0.0092119
S 2.4584200D+02 0.2445751 -0.1711474 -0.0830371 0.0371233 0.0093376
S 1.1178690D+02 0.0538808 0.1459929 0.0868299 -0.0422172 -0.0108449
S 5.5120140D+01 -0.0023958 0.5759510 0.4870052 -0.2285949 -0.0572220
S 2.6937380D+01 0.0016083 0.4104478 0.4145323 -0.2287465 -0.0599327
S 1.1171210D+01 -0.0007660 0.0491037 -0.6008825 0.4621074 0.1285334
S 5.4914430D+00 0.0003385 -0.0051971 -0.7104983 0.7436354 0.2130613
S 1.8634490D+00 -0.0001155 0.0012938 -0.0628190 -0.7527122 -0.2930243
S 8.0990950D-01 0.0000487 -0.0005780 0.0085576 -0.6518128 -0.3454764
S 1.3249900D-01 -0.0000105 0.0001125 -0.0017309 -0.0208725 0.6134399
S 4.7262450D-02 0.0000046 -0.0000489 0.0007278 0.0061662 0.5500042
P 2P 3P 4P
BASIS/ORB.ENERGY -134.1515500 -24.0605630 -3.1168322
P 1.5304840D+06 0.0000224 -0.0000102 0.0000041
P 2.1947190D+05 0.0000904 -0.0000412 0.0000166
P 4.8278480D+04 0.0003334 -0.0001523 0.0000612
P 1.3669230D+04 0.0011949 -0.0005478 0.0002204
P 4.6798230D+03 0.0041453 -0.0019078 0.0007671
P 1.8190400D+03 0.0141747 -0.0065876 0.0026579
P 7.6529890D+02 0.0452743 -0.0213876 0.0086399
P 3.4395300D+02 0.1221488 -0.0597293 0.0243357
P 1.6361800D+02 0.2525727 -0.1294939 0.0531078
P 8.1452670D+01 0.3581835 -0.1950211 0.0814366
P 4.1792720D+01 0.2876217 -0.1191984 0.0445295
P 2.1451780D+01 0.0972669 0.2000297 -0.1133245
P 1.1152850D+01 0.0073527 0.5010406 -0.3038065
P 5.9224060D+00 0.0014134 0.3624991 -0.2220071
P 3.1043460D+00 -0.0005839 0.0801416 0.2630757
P 1.5588140D+00 0.0001872 0.0046003 0.5624144
P 7.4565750D-01 -0.0001124 0.0007059 0.3501065
P 3.1331620D-01 0.0000180 0.0000293 0.0533373
P 2.8825100D-03 -0.0000001 -0.0000002 0.0000502
D 3D 4D
BASIS/ORB.ENERGY -15.8424720 -0.7201049
D 3.1542040D+03 0.0001732 -0.0000589
D 8.8102700D+02 0.0015081 -0.0005070
D 3.2449920D+02 0.0090327 -0.0030871
D 1.3702920D+02 0.0393855 -0.0134145
D 6.1981320D+01 0.1256291 -0.0438642
D 2.9315420D+01 0.2777851 -0.0960825
D 1.4046690D+01 0.3972008 -0.1331433
D 6.7551600D+00 0.3057927 -0.0450142
D 3.1051580D+00 0.0826375 0.2474222
D 1.3765190D+00 0.0025076 0.4514913
D 5.6989430D-01 0.0008595 0.3799833
D 2.1089270D-01 -0.0002197 0.1443811
-------------------------------------------------------------------------------------------------------
INDIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10)5P(1), 2P
CHARGE = 49.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 5 3 2
NUMBER OF OPEN SHELLS 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 1 0
*** FINAL SCF RESULTS ***
E = -5878.480575294
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -1031.9995000 -157.8552000 -31.3924800 -5.3060662 -0.3958355
S 1.3098780D+09 0.0000183 -0.0000063 -0.0000027 0.0000012 0.0000003
S 1.3476720D+08 0.0000707 -0.0000242 -0.0000106 0.0000046 0.0000013
S 2.2385440D+07 0.0002147 -0.0000734 -0.0000323 0.0000139 0.0000039
S 4.7896100D+06 0.0005758 -0.0001970 -0.0000866 0.0000372 0.0000103
S 1.2106390D+06 0.0014175 -0.0004858 -0.0002137 0.0000917 0.0000255
S 3.4932170D+05 0.0032739 -0.0011257 -0.0004951 0.0002128 0.0000592
S 1.1212090D+05 0.0073218 -0.0025334 -0.0011163 0.0004791 0.0001332
S 3.9228990D+04 0.0161207 -0.0056337 -0.0024821 0.0010680 0.0002973
S 1.4810670D+04 0.0351575 -0.0125189 -0.0055445 0.0023785 0.0006608
S 5.9657590D+03 0.0756410 -0.0278070 -0.0123247 0.0053210 0.0014831
S 2.5406890D+03 0.1530448 -0.0599316 -0.0269663 0.0115721 0.0032131
S 1.1333360D+03 0.2677600 -0.1180211 -0.0536311 0.0233633 0.0065262
S 5.2220260D+02 0.3412300 -0.1892622 -0.0903757 0.0389905 0.0108243
S 2.4566030D+02 0.2320878 -0.1611065 -0.0789206 0.0358298 0.0101228
S 1.1154350D+02 0.0464546 0.1780743 0.1094724 -0.0534559 -0.0153485
S 5.5455420D+01 -0.0022974 0.5779869 0.5013195 -0.2400931 -0.0677210
S 2.7427970D+01 0.0013938 0.3835880 0.3871838 -0.2192459 -0.0647943
S 1.1668550D+01 -0.0006669 0.0445399 -0.6198895 0.4881060 0.1533091
S 5.7753090D+00 0.0002894 -0.0043127 -0.6949465 0.7480472 0.2433067
S 2.0480420D+00 -0.0001014 0.0010917 -0.0634418 -0.7322165 -0.3241175
S 9.0779270D-01 0.0000435 -0.0005096 0.0078309 -0.6840963 -0.4169262
S 1.6799980D-01 -0.0000099 0.0001033 -0.0016799 -0.0245940 0.6732011
S 6.2279750D-02 0.0000042 -0.0000436 0.0006896 0.0067672 0.5218830
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -141.4913300 -25.8884840 -3.5780216 -0.1942708
P 1.4835180D+06 0.0000249 -0.0000114 0.0000047 0.0000009
P 2.1926550D+05 0.0000973 -0.0000447 0.0000183 0.0000037
P 4.8768660D+04 0.0003573 -0.0001643 0.0000672 0.0000134
P 1.3830440D+04 0.0012804 -0.0005909 0.0002423 0.0000485
P 4.7112640D+03 0.0044681 -0.0020699 0.0008468 0.0001680
P 1.8330070D+03 0.0149527 -0.0070013 0.0028817 0.0005787
P 7.8205490D+02 0.0461597 -0.0219592 0.0090225 0.0017874
P 3.5533830D+02 0.1236939 -0.0609665 0.0253544 0.0051077
P 1.6828210D+02 0.2614037 -0.1350636 0.0563391 0.0111504
P 8.2127020D+01 0.3745851 -0.2058180 0.0879038 0.0179259
P 4.0882440D+01 0.2836041 -0.1006205 0.0346692 0.0060317
P 2.0046560D+01 0.0777540 0.2892613 -0.1641817 -0.0326112
P 1.0011930D+01 0.0022328 0.5547146 -0.3640127 -0.0810905
P 5.0461630D+00 0.0012884 0.2720310 -0.0781821 -0.0045278
P 2.4150960D+00 -0.0006357 0.0287597 0.5213305 0.1225002
P 1.1175090D+00 0.0002043 0.0011495 0.5324506 0.1767069
P 4.8950680D-01 -0.0000931 0.0001532 0.1307062 -0.0515427
P 1.3954350D-01 0.0000225 -0.0000009 0.0031856 -0.5549453
P 4.4444100D-02 -0.0000072 -0.0000045 0.0000698 -0.5353268
D 3D 4D
BASIS/ORB.ENERGY -17.3374390 -1.0107228
D 3.9468670D+03 0.0001328 -0.0000474
D 1.0118900D+03 0.0013920 -0.0004937
D 3.4235370D+02 0.0096808 -0.0034763
D 1.3816580D+02 0.0439697 -0.0158069
D 6.1665420D+01 0.1369982 -0.0503893
D 2.9300080D+01 0.2876924 -0.1048259
D 1.4248400D+01 0.3915734 -0.1370195
D 6.9975390D+00 0.2875856 -0.0364756
D 3.3209260D+00 0.0775667 0.2574974
D 1.5117360D+00 0.0033633 0.4553451
D 6.4948000D-01 0.0005747 0.3678310
D 2.5233690D-01 -0.0001427 0.1224939
-------------------------------------------------------------------------------------------------------
TIN K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10)5P(2), 3P
CHARGE = 50.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 5 3 2
NUMBER OF OPEN SHELLS 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 2 0
*** FINAL SCF RESULTS ***
E = -6174.017712224
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -1078.5080000 -166.2286900 -33.5463490 -5.8810289 -0.5064140
S 1.3432880D+09 0.0000192 -0.0000066 -0.0000029 0.0000013 -0.0000004
S 1.3851420D+08 0.0000752 -0.0000258 -0.0000114 0.0000050 -0.0000015
S 2.2415860D+07 0.0002320 -0.0000796 -0.0000352 0.0000153 -0.0000046
S 4.7773820D+06 0.0006154 -0.0002113 -0.0000933 0.0000406 -0.0000122
S 1.2109210D+06 0.0015118 -0.0005202 -0.0002299 0.0001000 -0.0000300
S 3.4915710D+05 0.0034864 -0.0012037 -0.0005320 0.0002316 -0.0000695
S 1.1212160D+05 0.0077773 -0.0027029 -0.0011966 0.0005204 -0.0001561
S 3.9180990D+04 0.0171050 -0.0060060 -0.0026591 0.0011592 -0.0003481
S 1.4787450D+04 0.0371194 -0.0132926 -0.0059161 0.0025718 -0.0007710
S 5.9629570D+03 0.0792413 -0.0293251 -0.0130660 0.0057154 -0.0017178
S 2.5404210D+03 0.1595650 -0.0630733 -0.0285358 0.0124123 -0.0037205
S 1.1309210D+03 0.2751863 -0.1229418 -0.0562365 0.0248291 -0.0074772
S 5.2262180D+02 0.3378761 -0.1911308 -0.0919865 0.0402367 -0.0120667
S 2.4750390D+02 0.2204407 -0.1507841 -0.0742000 0.0342369 -0.0104158
S 1.1172140D+02 0.0416402 0.2092877 0.1318954 -0.0650194 0.0200300
S 5.5480780D+01 -0.0027750 0.5864350 0.5240771 -0.2561007 0.0782887
S 2.7527550D+01 0.0015452 0.3518016 0.3472612 -0.2031880 0.0649310
S 1.1957690D+01 -0.0007754 0.0371291 -0.6614271 0.5388876 -0.1833647
S 5.9659470D+00 0.0003544 -0.0031477 -0.6573993 0.7287567 -0.2589264
S 2.2137980D+00 -0.0001301 0.0007645 -0.0600847 -0.7384898 0.3580178
S 9.9637830D-01 0.0000554 -0.0003870 0.0065543 -0.6934195 0.4668187
S 2.0585600D-01 -0.0000132 0.0000793 -0.0014879 -0.0260830 -0.7001009
S 7.7917830D-02 0.0000054 -0.0000318 0.0005927 0.0064306 -0.5241018
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -149.0393500 -27.7778410 -4.0477379 -0.2625819
P 1.5547130D+06 0.0000263 -0.0000121 -0.0000051 0.0000012
P 2.2268520D+05 0.0001059 -0.0000489 -0.0000204 0.0000048
P 4.8836280D+04 0.0003887 -0.0001799 -0.0000749 0.0000175
P 1.3824970D+04 0.0013900 -0.0006456 -0.0002695 0.0000631
P 4.7004290D+03 0.0048444 -0.0022590 -0.0009413 0.0002196
P 1.8316950D+03 0.0160467 -0.0075671 -0.0031698 0.0007442
P 7.8288450D+02 0.0492795 -0.0236249 -0.0098910 0.0023063
P 3.5550190D+02 0.1309050 -0.0651079 -0.0275688 0.0064881
P 1.6834000D+02 0.2715830 -0.1417471 -0.0603086 0.0140737
P 8.2183830D+01 0.3768834 -0.2086420 -0.0906840 0.0215239
P 4.0912480D+01 0.2701636 -0.0821924 -0.0259841 0.0053313
P 2.0014470D+01 0.0679450 0.3241976 0.1890658 -0.0453881
P 1.0006760D+01 0.0012844 0.5548911 0.3766917 -0.0970028
P 5.0146660D+00 0.0011381 0.2396439 0.0224211 0.0075566
P 2.4031970D+00 -0.0005929 0.0205749 -0.5716867 0.1688338
P 1.1036420D+00 0.0001835 0.0014445 -0.5027367 0.1935612
P 4.5817940D-01 -0.0000887 -0.0001032 -0.0867961 -0.1058361
P 1.6309450D-01 0.0000302 0.0000568 0.0009059 -0.6001228
P 5.6755960D-02 -0.0000088 -0.0000236 -0.0009404 -0.4513322
D 3D 4D
BASIS/ORB.ENERGY -18.8865780 -1.3061377
D 2.9981590D+03 0.0002393 -0.0000891
D 8.4131040D+02 0.0020192 -0.0007499
D 3.1774710D+02 0.0111410 -0.0041797
D 1.3890840D+02 0.0440335 -0.0165687
D 6.5247370D+01 0.1294842 -0.0497447
D 3.2196210D+01 0.2656388 -0.1014855
D 1.6222610D+01 0.3727601 -0.1373691
D 8.1605430D+00 0.3077197 -0.0619979
D 3.9382840D+00 0.0990937 0.2259330
D 1.8140800D+00 0.0059758 0.4626716
D 7.8774250D-01 0.0006466 0.3883591
D 3.0855790D-01 -0.0001667 0.1228287
-------------------------------------------------------------------------------------------------------
ANTIMONY K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10)5P(3), 4S
CHARGE = 51.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 5 3 2
NUMBER OF OPEN SHELLS 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 3 0
*** FINAL SCF RESULTS ***
E = -6478.255497828
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -1126.1726000 -174.8579000 -35.7777490 -6.4753563 -0.6191705
S 1.3192050D+09 0.0000210 -0.0000072 -0.0000032 0.0000014 -0.0000004
S 1.3630630D+08 0.0000807 -0.0000278 -0.0000123 0.0000054 -0.0000017
S 2.2598840D+07 0.0002452 -0.0000844 -0.0000375 0.0000165 -0.0000052
S 4.8169040D+06 0.0006565 -0.0002263 -0.0001004 0.0000443 -0.0000140
S 1.2139340D+06 0.0016135 -0.0005575 -0.0002475 0.0001090 -0.0000346
S 3.4885820D+05 0.0037226 -0.0012906 -0.0005730 0.0002526 -0.0000802
S 1.1163490D+05 0.0082924 -0.0028950 -0.0012873 0.0005670 -0.0001799
S 3.9026160D+04 0.0181224 -0.0063932 -0.0028446 0.0012557 -0.0003988
S 1.4750000D+04 0.0391507 -0.0141027 -0.0063037 0.0027760 -0.0008806
S 5.9536340D+03 0.0830535 -0.0309362 -0.0138633 0.0061401 -0.0019513
S 2.5393930D+03 0.1656024 -0.0661090 -0.0300414 0.0132420 -0.0042014
S 1.1317840D+03 0.2812815 -0.1272252 -0.0586474 0.0262202 -0.0083465
S 5.2356350D+02 0.3360534 -0.1939204 -0.0938111 0.0416174 -0.0132224
S 2.4835160D+02 0.2088082 -0.1391208 -0.0691797 0.0323789 -0.0103917
S 1.1186190D+02 0.0362971 0.2399900 0.1562144 -0.0777298 0.0252221
S 5.5841460D+01 -0.0026510 0.5841091 0.5327998 -0.2654650 0.0862422
S 2.8008870D+01 0.0014244 0.3263988 0.3227759 -0.1941083 0.0655837
S 1.2643170D+01 -0.0007259 0.0337465 -0.6592350 0.5468994 -0.1970254
S 6.3499160D+00 0.0003198 -0.0021018 -0.6612867 0.7465493 -0.2839626
S 2.4099320D+00 -0.0001174 0.0004771 -0.0640302 -0.7174160 0.3743187
S 1.1048950D+00 0.0000506 -0.0002857 0.0068136 -0.7219490 0.5168292
S 2.4158080D-01 -0.0000121 0.0000566 -0.0015255 -0.0293265 -0.7302388
S 9.2734580D-02 0.0000048 -0.0000215 0.0006022 0.0068455 -0.5169847
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -156.8022800 -29.7345300 -4.5326332 -0.3327822
P 1.5913790D+06 0.0000279 -0.0000130 -0.0000055 0.0000014
P 2.2925350D+05 0.0001129 -0.0000525 -0.0000222 0.0000058
P 4.9011810D+04 0.0004276 -0.0001990 -0.0000843 0.0000218
P 1.3697750D+04 0.0015193 -0.0007100 -0.0003013 0.0000781
P 4.6902410D+03 0.0052004 -0.0024406 -0.0010354 0.0002682
P 1.8335570D+03 0.0172177 -0.0081743 -0.0034813 0.0009029
P 7.8294770D+02 0.0526132 -0.0254176 -0.0108401 0.0028100
P 3.5569870D+02 0.1380484 -0.0692590 -0.0298260 0.0077495
P 1.6846870D+02 0.2815587 -0.1484379 -0.0644125 0.0167405
P 8.2240830D+01 0.3783725 -0.2106287 -0.0929538 0.0242529
P 4.0923930D+01 0.2563690 -0.0624633 -0.0164573 0.0037752
P 2.0006210D+01 0.0588914 0.3580168 0.2153141 -0.0587389
P 1.0007870D+01 0.0007993 0.5507004 0.3837306 -0.1077524
P 4.9749960D+00 0.0008899 0.2092620 -0.0364090 0.0236842
P 2.4005970D+00 -0.0004931 0.0139819 -0.6103168 0.2129114
P 1.1009880D+00 0.0001329 0.0017239 -0.4646312 0.1901076
P 4.1327880D-01 -0.0000683 -0.0003214 -0.0572798 -0.2075661
P 1.7102240D-01 0.0000310 0.0001552 0.0050313 -0.6100682
P 6.4936180D-02 -0.0000088 -0.0000489 -0.0014360 -0.3508829
D 3D 4D
BASIS/ORB.ENERGY -20.4955670 -1.6138310
D 2.9704100D+03 0.0002709 -0.0001048
D 8.3670590D+02 0.0022568 -0.0008712
D 3.1529580D+02 0.0125683 -0.0048988
D 1.3719390D+02 0.0488804 -0.0191359
D 6.4964030D+01 0.1378431 -0.0551028
D 3.2272890D+01 0.2767781 -0.1097873
D 1.6285140D+01 0.3751941 -0.1424888
D 8.2896380D+00 0.2869106 -0.0489781
D 4.1242600D+00 0.0894583 0.2381158
D 1.9534350D+00 0.0065149 0.4623803
D 8.7427330D-01 0.0003192 0.3759226
D 3.5112610D-01 -0.0000818 0.1102929
-------------------------------------------------------------------------------------------------------
TELLURIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10)5P(4), 3P
CHARGE = 52.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 5 3 2
NUMBER OF OPEN SHELLS 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 4 0
*** FINAL SCF RESULTS ***
E = -6791.194123300
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -1175.0234000 -183.7646400 -38.1059430 -7.1074663 -0.7464163
S 1.3679460D+09 0.0000221 -0.0000076 -0.0000034 0.0000015 -0.0000005
S 1.3840070D+08 0.0000864 -0.0000299 -0.0000133 0.0000059 -0.0000020
S 2.2653740D+07 0.0002631 -0.0000910 -0.0000405 0.0000181 -0.0000060
S 4.8087910D+06 0.0007019 -0.0002429 -0.0001083 0.0000483 -0.0000161
S 1.2145840D+06 0.0017130 -0.0005942 -0.0002649 0.0001181 -0.0000393
S 3.4944390D+05 0.0039609 -0.0013788 -0.0006149 0.0002744 -0.0000913
S 1.1127380D+05 0.0088427 -0.0031010 -0.0013849 0.0006175 -0.0002055
S 3.8892950D+04 0.0191498 -0.0067880 -0.0030341 0.0013555 -0.0004514
S 1.4740350D+04 0.0411607 -0.0149126 -0.0066955 0.0029848 -0.0009935
S 5.9493830D+03 0.0870671 -0.0326475 -0.0147046 0.0065917 -0.0021962
S 2.5369970D+03 0.1718392 -0.0692741 -0.0316362 0.0141201 -0.0047024
S 1.1318960D+03 0.2871226 -0.1315397 -0.0610366 0.0276281 -0.0092176
S 5.2436790D+02 0.3331758 -0.1960039 -0.0954490 0.0428960 -0.0143191
S 2.4943870D+02 0.1973318 -0.1265765 -0.0631912 0.0300384 -0.0100729
S 1.1168480D+02 0.0318275 0.2750007 0.1837339 -0.0924897 0.0313709
S 5.5564540D+01 -0.0027602 0.5874056 0.5520041 -0.2805621 0.0961368
S 2.7901800D+01 0.0014619 0.2933899 0.2756363 -0.1724543 0.0610122
S 1.2897780D+01 -0.0007851 0.0268387 -0.7004936 0.6023932 -0.2283706
S 6.5154310D+00 0.0003585 -0.0011560 -0.6214358 0.7206175 -0.2918531
S 2.5788470D+00 -0.0001368 0.0001955 -0.0586759 -0.7353442 0.4092394
S 1.1970580D+00 0.0000582 -0.0001816 0.0051326 -0.7214649 0.5522288
S 2.8282710D-01 -0.0000142 0.0000343 -0.0011816 -0.0299328 -0.7529509
S 1.0920250D-01 0.0000054 -0.0000115 0.0004588 0.0061888 -0.5210030
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -164.7998700 -31.7772260 -5.0510582 -0.3580673
P 1.5049580D+06 0.0000316 -0.0000148 -0.0000064 0.0000018
P 2.2049710D+05 0.0001250 -0.0000584 -0.0000252 0.0000070
P 4.8494470D+04 0.0004600 -0.0002154 -0.0000927 0.0000258
P 1.3771370D+04 0.0016209 -0.0007618 -0.0003285 0.0000913
P 4.7166030D+03 0.0055821 -0.0026369 -0.0011368 0.0003159
P 1.8323020D+03 0.0186324 -0.0089004 -0.0038515 0.0010715
P 7.7736320D+02 0.0569426 -0.0277361 -0.0120265 0.0033450
P 3.5286710D+02 0.1462105 -0.0739755 -0.0323920 0.0090292
P 1.6852540D+02 0.2863152 -0.1525350 -0.0673417 0.0187832
P 8.3523740D+01 0.3698129 -0.2065470 -0.0926407 0.0259338
P 4.2277110D+01 0.2461241 -0.0558518 -0.0132632 0.0031046
P 2.1125040D+01 0.0582002 0.3467756 0.2125492 -0.0624233
P 1.0777520D+01 0.0013351 0.5411591 0.3853770 -0.1166398
P 5.4825470D+00 0.0007749 0.2237680 -0.0076263 0.0161856
P 2.6663100D+00 -0.0004370 0.0191622 -0.5982678 0.2277873
P 1.2446870D+00 0.0001065 0.0012555 -0.4862726 0.2170049
P 4.8850810D-01 -0.0000584 -0.0001222 -0.0652608 -0.2171784
P 2.0170690D-01 0.0000250 0.0000493 0.0038797 -0.6112459
P 7.4612940D-02 -0.0000065 -0.0000253 -0.0015715 -0.3551264
D 3D 4D
BASIS/ORB.ENERGY -22.1829400 -1.9523718
D 2.9748340D+03 0.0003014 -0.0001207
D 8.3510790D+02 0.0025059 -0.0009996
D 3.1511590D+02 0.0138234 -0.0055811
D 1.3690400D+02 0.0534725 -0.0216554
D 6.4812320D+01 0.1475963 -0.0612127
D 3.2292150D+01 0.2875359 -0.1175945
D 1.6335140D+01 0.3776473 -0.1476994
D 8.3150830D+00 0.2717871 -0.0288015
D 4.1069480D+00 0.0762828 0.2770301
D 1.9639020D+00 0.0040570 0.4694738
D 8.9960090D-01 0.0004550 0.3386363
D 3.6986900D-01 -0.0001375 0.0848022
-------------------------------------------------------------------------------------------------------
IODINE K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10)5P(5), 2P
CHARGE = 53.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 5 3 2
NUMBER OF OPEN SHELLS 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 5 0
*** FINAL SCF RESULTS ***
E = -7113.035966885
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -1225.0505000 -192.9312000 -40.5111080 -7.7578370 -0.8762305
S 1.3507610D+09 0.0000238 -0.0000083 -0.0000037 0.0000017 0.0000006
S 1.4074100D+08 0.0000904 -0.0000314 -0.0000140 0.0000063 0.0000022
S 2.3304840D+07 0.0002761 -0.0000959 -0.0000429 0.0000193 0.0000067
S 4.8817400D+06 0.0007505 -0.0002608 -0.0001167 0.0000526 0.0000182
S 1.2114910D+06 0.0018437 -0.0006422 -0.0002875 0.0001297 0.0000448
S 3.4688040D+05 0.0042236 -0.0014764 -0.0006612 0.0002984 0.0001032
S 1.1090750D+05 0.0093486 -0.0032933 -0.0014769 0.0006662 0.0002303
S 3.8854140D+04 0.0202376 -0.0072074 -0.0032360 0.0014623 0.0005057
S 1.4707510D+04 0.0433946 -0.0158153 -0.0071306 0.0032163 0.0011123
S 5.9402180D+03 0.0909646 -0.0343355 -0.0155440 0.0070471 0.0024376
S 2.5375450D+03 0.1777585 -0.0723739 -0.0332018 0.0150000 0.0051921
S 1.1326500D+03 0.2931494 -0.1359825 -0.0635318 0.0290855 0.0100705
S 5.2429710D+02 0.3307305 -0.1984686 -0.0972073 0.0442649 0.0153751
S 2.4955940D+02 0.1853026 -0.1121040 -0.0562003 0.0270662 0.0093743
S 1.1131510D+02 0.0272322 0.3116186 0.2142259 -0.1089566 -0.0382830
S 5.5110580D+01 -0.0025378 0.5893614 0.5692008 -0.2955953 -0.1058430
S 2.7496280D+01 0.0013565 0.2596611 0.2259727 -0.1476527 -0.0539043
S 1.3209670D+01 -0.0007806 0.0183690 -0.7338380 0.6511065 0.2569037
S 6.7077410D+00 0.0003589 0.0006525 -0.5875553 0.6999660 0.2993764
S 2.7679910D+00 -0.0001401 -0.0004106 -0.0547284 -0.7453300 -0.4378722
S 1.2992520D+00 0.0000586 0.0000461 0.0036743 -0.7284125 -0.5857618
S 3.2423220D-01 -0.0000144 -0.0000187 -0.0008659 -0.0311663 0.7737527
S 1.2580560D-01 0.0000053 0.0000093 0.0003421 0.0058309 0.5231222
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -173.0122100 -33.8856080 -5.5837300 -0.4017492
P 1.5601290D+06 0.0000336 -0.0000158 -0.0000069 0.0000020
P 2.2165690D+05 0.0001365 -0.0000641 -0.0000280 0.0000083
P 4.8283240D+04 0.0004997 -0.0002353 -0.0001029 0.0000304
P 1.3753130D+04 0.0017460 -0.0008253 -0.0003611 0.0001064
P 4.7194560D+03 0.0059945 -0.0028489 -0.0012474 0.0003684
P 1.8330180D+03 0.0199526 -0.0095915 -0.0042116 0.0012413
P 7.7729630D+02 0.0606046 -0.0297384 -0.0131031 0.0038760
P 3.5284850D+02 0.1538163 -0.0784667 -0.0348766 0.0102945
P 1.6853230D+02 0.2956976 -0.1590743 -0.0714561 0.0212330
P 8.3534380D+01 0.3694665 -0.2067930 -0.0938997 0.0277130
P 4.2271890D+01 0.2325087 -0.0351054 -0.0024520 0.0003810
P 2.1131020D+01 0.0502986 0.3778111 0.2383936 -0.0756681
P 1.0787440D+01 0.0009601 0.5342766 0.3883489 -0.1231035
P 5.4456470D+00 0.0005688 0.1961700 -0.0666643 0.0360463
P 2.6732810D+00 -0.0003605 0.0131779 -0.6252552 0.2659012
P 1.2646400D+00 0.0000766 0.0015743 -0.4414923 0.1984310
P 4.8284950D-01 -0.0000419 -0.0003186 -0.0490121 -0.3198024
P 2.0230920D-01 0.0000198 0.0001173 0.0033712 -0.5919631
P 7.8017180D-02 -0.0000049 -0.0000514 -0.0016594 -0.2820926
D 3D 4D
BASIS/ORB.ENERGY -23.9280280 -2.3025924
D 2.8571150D+03 0.0003585 -0.0001477
D 8.0661310D+02 0.0029530 -0.0012163
D 3.0628700D+02 0.0157909 -0.0065644
D 1.3503150D+02 0.0580245 -0.0242862
D 6.4765720D+01 0.1560122 -0.0666620
D 3.2410230D+01 0.2966837 -0.1252065
D 1.6533210D+01 0.3723363 -0.1478788
D 8.5702670D+00 0.2541217 -0.0190803
D 4.3897500D+00 0.0722022 0.2754392
D 2.1565630D+00 0.0052928 0.4657755
D 1.0106490D+00 0.0001333 0.3365636
D 4.2059200D-01 -0.0000579 0.0825416
-------------------------------------------------------------------------------------------------------
XENON K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10)5P(6), 1S
CHARGE = 54.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 5 4 2
NUMBER OF OPEN SHELLS 0 0 0
OPEN SHELL OCCUPATION NUMBER 0 0 0
*** FINAL SCF RESULTS ***
E = -7443.894265417
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -1276.2660000 -202.3614500 -42.9947080 -8.4276013 -1.0095385
S 1.5571750D+09 0.0000237 -0.0000082 -0.0000037 0.0000017 0.0000006
S 1.4783220D+08 0.0000967 -0.0000337 -0.0000151 0.0000069 0.0000025
S 2.3342500D+07 0.0002993 -0.0001043 -0.0000469 0.0000214 0.0000076
S 4.8370600D+06 0.0008050 -0.0002808 -0.0001262 0.0000575 0.0000205
S 1.2055790D+06 0.0019608 -0.0006857 -0.0003082 0.0001405 0.0000501
S 3.4613750D+05 0.0044824 -0.0015734 -0.0007075 0.0003228 0.0001151
S 1.1075610D+05 0.0099005 -0.0035034 -0.0015774 0.0007193 0.0002566
S 3.8784920D+04 0.0213853 -0.0076531 -0.0034512 0.0015766 0.0005623
S 1.4683320D+04 0.0455974 -0.0167149 -0.0075662 0.0034503 0.0012314
S 5.9370610D+03 0.0949392 -0.0360811 -0.0164164 0.0075249 0.0026836
S 2.5373520D+03 0.1839535 -0.0756258 -0.0348428 0.0159167 0.0056887
S 1.1327690D+03 0.2986621 -0.1403600 -0.0660310 0.0305777 0.0109099
S 5.2460740D+02 0.3269993 -0.1998236 -0.0983745 0.0453041 0.0162728
S 2.5019720D+02 0.1738203 -0.0976705 -0.0491593 0.0240857 0.0085210
S 1.1146130D+02 0.0233917 0.3469047 0.2453093 -0.1263772 -0.0456827
S 5.4341410D+01 -0.0021724 0.6011051 0.5946597 -0.3152251 -0.1172661
S 2.5954400D+01 0.0012283 0.2235009 0.1595887 -0.1143698 -0.0420857
S 1.3300310D+01 -0.0008128 0.0009499 -0.7823587 0.7289810 0.2971231
S 6.7839940D+00 0.0003704 0.0051982 -0.5349859 0.6385637 0.2881194
S 2.8641580D+00 -0.0001470 -0.0020456 -0.0478018 -0.7959025 -0.4971351
S 1.3673320D+00 0.0000619 0.0006822 0.0031565 -0.6889443 -0.5828659
S 3.6615650D-01 -0.0000154 -0.0001710 -0.0007451 -0.0287324 0.8000768
S 1.4223710D-01 0.0000053 0.0000634 0.0003011 0.0045280 0.5207047
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -181.4408900 -36.0605740 -6.1317545 -0.4561965
P 1.4141290D+06 0.0000389 -0.0000184 -0.0000081 0.0000025
P 2.1210270D+05 0.0001486 -0.0000702 -0.0000311 0.0000096
P 4.8312330D+04 0.0005299 -0.0002509 -0.0001113 0.0000342
P 1.3855470D+04 0.0018708 -0.0008893 -0.0003947 0.0001212
P 4.7267550D+03 0.0064564 -0.0030854 -0.0013718 0.0004224
P 1.8313610D+03 0.0213639 -0.0103376 -0.0046047 0.0014142
P 7.7710870D+02 0.0643356 -0.0317835 -0.0142281 0.0043891
P 3.5293570D+02 0.1614865 -0.0830907 -0.0374758 0.0115265
P 1.6853030D+02 0.3050497 -0.1655280 -0.0756501 0.0234580
P 8.3480670D+01 0.3684029 -0.2065884 -0.0948383 0.0291194
P 4.2206630D+01 0.2188127 -0.0111884 0.0104274 -0.0036437
P 2.1021800D+01 0.0430355 0.4102894 0.2673546 -0.0891715
P 1.0772700D+01 0.0004213 0.5184610 0.3818732 -0.1257739
P 5.4300830D+00 0.0005172 0.1708677 -0.1228562 0.0594934
P 2.7140930D+00 -0.0003576 0.0090331 -0.6329820 0.2895065
P 1.3194680D+00 0.0000847 0.0018467 -0.4034735 0.1868562
P 5.3091240D-01 -0.0000436 -0.0004492 -0.0431424 -0.3525923
P 2.2440840D-01 0.0000186 0.0001822 0.0026835 -0.5873852
P 8.7721210D-02 -0.0000052 -0.0000549 -0.0008774 -0.2624335
D 3D 4D
BASIS/ORB.ENERGY -25.7314210 -2.6654986
D 2.7170610D+03 0.0004323 -0.0001829
D 7.8249400D+02 0.0033653 -0.0014244
D 3.0489690D+02 0.0170311 -0.0072773
D 1.3543650D+02 0.0626213 -0.0269589
D 6.4687880D+01 0.1670299 -0.0734186
D 3.2341750D+01 0.3080294 -0.1332976
D 1.6524130D+01 0.3719807 -0.1496127
D 8.5701600D+00 0.2373691 0.0051559
D 4.3730760D+00 0.0610655 0.3113689
D 2.1629240D+00 0.0034070 0.4677171
D 1.0300830D+00 0.0002127 0.2985182
D 4.3499870D-01 -0.0000942 0.0640163
-------------------------------------------------------------------------------------------------------
CESIUM [XE]6S(1), 2S
CHARGE = 55.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 27 23 15
NUMBER OF CLOSED SHELLS 5 4 2
NUMBER OF OPEN SHELLS 1 0 0
OPEN SHELL OCCUPATION NUMBER 1 0 0
*** FINAL SCF RESULTS ***
E = -7783.506391326
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -1328.8980000 -212.2724900 -45.7701930 -9.3277745 -1.3086786 -0.1278289
S 3.3751277D+10 0.0000028 -0.0000010 -0.0000004 0.0000002 0.0000001 0.0000000
S 3.2916445D+09 0.0000101 -0.0000035 -0.0000016 0.0000007 0.0000003 -0.0000001
S 7.0216287D+08 0.0000242 -0.0000085 -0.0000038 0.0000018 0.0000007 -0.0000002
S 1.6079783D+08 0.0000713 -0.0000250 -0.0000113 0.0000052 0.0000019 -0.0000004
S 3.8050111D+07 0.0001846 -0.0000646 -0.0000291 0.0000134 0.0000050 -0.0000012
S 1.0087667D+07 0.0004441 -0.0001555 -0.0000701 0.0000323 0.0000121 -0.0000028
S 2.8878548D+06 0.0010139 -0.0003553 -0.0001603 0.0000739 0.0000278 -0.0000064
S 9.1888437D+05 0.0021140 -0.0007430 -0.0003353 0.0001545 0.0000581 -0.0000133
S 3.2018475D+05 0.0043462 -0.0015321 -0.0006917 0.0003189 0.0001199 -0.0000275
S 1.1673952D+05 0.0091379 -0.0032477 -0.0014680 0.0006763 0.0002543 -0.0000583
S 4.3840534D+04 0.0194663 -0.0069839 -0.0031613 0.0014593 0.0005487 -0.0001256
S 1.7034634D+04 0.0415504 -0.0152556 -0.0069293 0.0031933 0.0012009 -0.0002756
S 6.8954193D+03 0.0876390 -0.0332360 -0.0151708 0.0070231 0.0026412 -0.0006041
S 2.9063094D+03 0.1747027 -0.0713764 -0.0329541 0.0152192 0.0057286 -0.0013157
S 1.2710359D+03 0.2951901 -0.1367813 -0.0644535 0.0301079 0.0113361 -0.0025906
S 5.7642624D+02 0.3379080 -0.2027436 -0.0997624 0.0465101 0.0175682 -0.0040452
S 2.7018571D+02 0.1877560 -0.1096515 -0.0556898 0.0272123 0.0102551 -0.0023134
S 1.1773485D+02 0.0265118 0.3404010 0.2419140 -0.1255723 -0.0481085 0.0109558
S 5.7199090D+01 -0.0030209 0.6029756 0.5958988 -0.3205174 -0.1252678 0.0290691
S 2.7494259D+01 0.0017849 0.2269414 0.1729410 -0.1219246 -0.0488649 0.0107365
S 1.4161049D+01 -0.0011872 0.0035666 -0.7694551 0.7197897 0.3132294 -0.0719723
S 7.2550575D+00 0.0005702 0.0045518 -0.5516013 0.6755830 0.3188732 -0.0770129
S 3.1159224D+00 -0.0002411 -0.0018405 -0.0525203 -0.7711520 -0.5032081 0.1269924
S 1.5077524D+00 0.0001057 0.0006217 0.0034102 -0.7214142 -0.6675402 0.1690583
S 4.4209740D-01 -0.0000308 -0.0001818 -0.0009142 -0.0361986 0.7587885 -0.2371814
S 1.8937484D-01 0.0000121 0.0000761 0.0004078 0.0059730 0.5941562 -0.3405963
S 2.1388343D-02 -0.0000013 -0.0000077 -0.0000375 -0.0005127 0.0076302 1.1101246
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -190.3003000 -38.5141450 -6.9043292 -0.6805787
P 4.9266422D+07 0.0000027 -0.0000013 -0.0000006 -0.0000002
P 7.1555927D+06 0.0000089 -0.0000042 -0.0000019 -0.0000006
P 1.4937391D+06 0.0000266 -0.0000126 -0.0000057 -0.0000019
P 3.7844540D+05 0.0000750 -0.0000356 -0.0000160 -0.0000054
P 1.1258271D+05 0.0002053 -0.0000976 -0.0000439 -0.0000147
P 3.7774967D+04 0.0005739 -0.0002733 -0.0001229 -0.0000411
P 1.4015011D+04 0.0016218 -0.0007749 -0.0003487 -0.0001169
P 5.6872591D+03 0.0046606 -0.0022372 -0.0010076 -0.0003373
P 2.4740438D+03 0.0133789 -0.0064794 -0.0029235 -0.0009808
P 1.1419148D+03 0.0367132 -0.0180467 -0.0081676 -0.0027359
P 5.5343456D+02 0.0911602 -0.0460692 -0.0209697 -0.0070484
P 2.7934109D+02 0.1900103 -0.0999893 -0.0459057 -0.0154109
P 1.4531004D+02 0.3055816 -0.1698107 -0.0789853 -0.0266849
P 7.7294283D+01 0.3252396 -0.1778318 -0.0821124 -0.0274870
P 4.1481309D+01 0.1830044 0.0170261 0.0258280 0.0095927
P 2.2052273D+01 0.0386089 0.3781671 0.2492254 0.0903343
P 1.1907965D+01 0.0014872 0.4939685 0.3745800 0.1369314
P 6.3685109D+00 0.0002473 0.2051168 -0.0322996 -0.0296798
P 3.2260643D+00 -0.0002117 0.0213910 -0.5965761 -0.2927864
P 1.5888705D+00 0.0000080 0.0007295 -0.4798162 -0.2663148
P 6.7620066D-01 -0.0000181 0.0000499 -0.0674564 0.2937982
P 2.9604244D-01 0.0000070 -0.0000278 0.0029169 0.6463759
P 1.1819731D-01 -0.0000018 0.0000035 -0.0009779 0.2689443
D 3D 4D
BASIS/ORB.ENERGY -27.8053130 -3.2502977
D 1.0218687D+04 0.0000412 -0.0000178
D 3.0727965D+03 0.0002703 -0.0001174
D 1.1180421D+03 0.0016427 -0.0007117
D 4.6271444D+02 0.0081650 -0.0035674
D 2.0873415D+02 0.0325891 -0.0143012
D 9.9633969D+01 0.1001838 -0.0447550
D 4.9790638D+01 0.2242027 -0.1008657
D 2.5675450D+01 0.3411442 -0.1494965
D 1.3656560D+01 0.3255977 -0.1145915
D 7.3809680D+00 0.1614567 0.0918758
D 3.9861239D+00 0.0337332 0.3404591
D 2.1433568D+00 0.0021616 0.4045673
D 1.1592979D+00 0.0000186 0.2435987
D 6.2040623D-01 -0.0000274 0.0780012
D 2.9841162D-01 -0.0000193 0.0100478
-------------------------------------------------------------------------------------------------------
BARIUM [XE]6S(2), 1S
CHARGE = 56.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 27 23 15
NUMBER OF CLOSED SHELLS 6 4 2
NUMBER OF OPEN SHELLS 0 0 0
OPEN SHELL OCCUPATION NUMBER 0 0 0
*** FINAL SCF RESULTS ***
E = -8132.095988033
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -1382.7535000 -222.4636900 -48.6344830 -10.2548760 -1.6031313 -0.1630222
S 2.3173338D+10 0.0000034 -0.0000012 0.0000005 0.0000002 0.0000001 0.0000000
S 3.5331827D+09 0.0000097 -0.0000034 0.0000015 0.0000007 0.0000003 0.0000001
S 6.4677280D+08 0.0000314 -0.0000110 0.0000050 0.0000023 0.0000009 0.0000003
S 1.3583776D+08 0.0000847 -0.0000298 0.0000135 0.0000063 0.0000025 0.0000007
S 3.4276864D+07 0.0002007 -0.0000705 0.0000319 0.0000149 0.0000058 0.0000016
S 9.7841927D+06 0.0004547 -0.0001599 0.0000724 0.0000337 0.0000133 0.0000037
S 2.9828642D+06 0.0010226 -0.0003596 0.0001629 0.0000758 0.0000298 0.0000083
S 9.5915884D+05 0.0021808 -0.0007700 0.0003486 0.0001623 0.0000639 0.0000178
S 3.3316130D+05 0.0044768 -0.0015829 0.0007178 0.0003341 0.0001315 0.0000367
S 1.2145151D+05 0.0093307 -0.0033351 0.0015116 0.0007042 0.0002774 0.0000773
S 4.5954089D+04 0.0194851 -0.0070031 0.0031872 0.0014838 0.0005839 0.0001629
S 1.8125830D+04 0.0405662 -0.0149997 0.0068226 0.0031829 0.0012548 0.0003497
S 7.4396235D+03 0.0848115 -0.0321074 0.0147561 0.0068787 0.0027066 0.0007556
S 3.1323450D+03 0.1723597 -0.0708399 0.0326808 0.0153072 0.0060419 0.0016831
S 1.3442693D+03 0.3017715 -0.1388487 0.0660270 0.0309724 0.0121978 0.0034080
S 5.9189171D+02 0.3499504 -0.2142639 0.1049318 0.0499303 0.0197963 0.0055107
S 2.6868156D+02 0.1829874 -0.0880096 0.0462494 0.0217596 0.0084941 0.0023987
S 1.0792889D+02 0.0194710 0.4652013 -0.3572386 -0.1851599 -0.0743695 -0.0208850
S 4.9008609D+01 -0.0024908 0.6042422 -0.6261918 -0.3595914 -0.1490097 -0.0416653
S 1.8756479D+01 0.0011707 0.1142647 0.3737260 0.3159423 0.1439724 0.0403672
S 9.6247157D+00 -0.0007866 -0.0222088 0.8639195 0.9962927 0.4778659 0.1385159
S 3.5941872D+00 0.0003813 0.0081384 0.1264023 -0.5008852 -0.3426868 -0.1067294
S 1.8128841D+00 -0.0001996 -0.0042207 -0.0211247 -0.9061840 -0.8400478 -0.2642567
S 5.0369287D-01 0.0000718 0.0014398 0.0057502 -0.0673444 0.7057616 0.2818283
S 2.4029736D-01 -0.0000386 -0.0007604 -0.0029957 0.0184677 0.6421780 0.4604226
S 4.7101954D-02 0.0000106 0.0002093 0.0007851 -0.0040266 0.0228623 -0.6671509
S 2.0323929D-02 -0.0000049 -0.0000975 -0.0003647 0.0018178 -0.0071080 -0.5397595
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -199.3878000 -41.0432210 -7.6987291 -0.8990551
P 5.2412462D+07 0.0000028 -0.0000014 -0.0000006 -0.0000002
P 7.1721942D+06 0.0000098 -0.0000047 -0.0000021 -0.0000008
P 1.4897786D+06 0.0000286 -0.0000136 -0.0000062 -0.0000022
P 3.8042765D+05 0.0000805 -0.0000384 -0.0000175 -0.0000062
P 1.1266547D+05 0.0002225 -0.0001063 -0.0000484 -0.0000173
P 3.7747242D+04 0.0006164 -0.0002950 -0.0001344 -0.0000480
P 1.4038281D+04 0.0017415 -0.0008363 -0.0003810 -0.0001365
P 5.6846149D+03 0.0050019 -0.0024143 -0.0011015 -0.0003931
P 2.4756452D+03 0.0142555 -0.0069428 -0.0031716 -0.0011380
P 1.1421328D+03 0.0390945 -0.0193416 -0.0088709 -0.0031671
P 5.5305758D+02 0.0962020 -0.0489654 -0.0225735 -0.0081202
P 2.7937904D+02 0.1976218 -0.1048564 -0.0488206 -0.0174578
P 1.4542437D+02 0.3116858 -0.1746480 -0.0823091 -0.0298245
P 7.7342909D+01 0.3210362 -0.1735869 -0.0808590 -0.0285934
P 4.1441118D+01 0.1710800 0.0396825 0.0398501 0.0149843
P 2.2071772D+01 0.0326841 0.4017848 0.2709387 0.1066893
P 1.1968891D+01 0.0013795 0.4811545 0.3725209 0.1433250
P 6.3973447D+00 0.0000242 0.1843275 -0.0854758 -0.0530308
P 3.2435863D+00 -0.0001146 0.0166000 -0.6202269 -0.3419842
P 1.6194795D+00 -0.0000295 0.0008334 -0.4387129 -0.2454973
P 6.7663659D-01 0.0000005 -0.0000920 -0.0546786 0.4003437
P 3.0623076D-01 -0.0000006 0.0000282 0.0041344 0.6315272
P 1.2627262D-01 0.0000002 -0.0000083 -0.0010032 0.1827693
D 3D 4D
BASIS/ORB.ENERGY -29.9461210 -3.8540696
D 1.7086789D+04 0.0000232 -0.0000102
D 3.8927145D+03 0.0002272 -0.0001009
D 1.2348634D+03 0.0016294 -0.0007223
D 4.8159603D+02 0.0085844 -0.0038390
D 2.1319864D+02 0.0345050 -0.0155003
D 1.0086916D+02 0.1065621 -0.0487935
D 4.9953994D+01 0.2381576 -0.1096139
D 2.5455172D+01 0.3562758 -0.1591411
D 1.3408888D+01 0.3171829 -0.1036250
D 7.2160589D+00 0.1403369 0.1342824
D 3.8636778D+00 0.0255664 0.3783404
D 2.0773504D+00 0.0007608 0.3922810
D 1.1422155D+00 0.0002522 0.1957536
D 6.5557124D-01 -0.0001499 0.0584945
D 3.3802366D-01 0.0000117 0.0084974
-------------------------------------------------------------------------------------------------------
LANTHANUM [XE]6S(2)5D(1), 2D
CHARGE = 57.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 27 23 15
NUMBER OF CLOSED SHELLS 6 4 2
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 1
*** FINAL SCF RESULTS ***
E = -8489.786238002
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -1437.7696000 -232.8585400 -51.5082910 -11.1296620 -1.8196443 -0.1792231
S 6.1193083D+10 0.0000021 -0.0000007 0.0000003 0.0000002 0.0000001 0.0000000
S 5.1845856D+09 0.0000100 -0.0000035 0.0000016 0.0000008 0.0000003 -0.0000001
S 6.9801037D+08 0.0000353 -0.0000124 0.0000057 0.0000027 0.0000011 -0.0000003
S 1.3273684D+08 0.0000938 -0.0000331 0.0000150 0.0000071 0.0000029 -0.0000008
S 3.4486860D+07 0.0002029 -0.0000715 0.0000325 0.0000153 0.0000062 -0.0000018
S 1.0307668D+07 0.0004616 -0.0001630 0.0000740 0.0000348 0.0000141 -0.0000041
S 3.1263430D+06 0.0010602 -0.0003744 0.0001702 0.0000799 0.0000324 -0.0000094
S 9.8886512D+05 0.0023225 -0.0008231 0.0003741 0.0001758 0.0000714 -0.0000207
S 3.3297659D+05 0.0048351 -0.0017174 0.0007816 0.0003672 0.0001490 -0.0000431
S 1.2105841D+05 0.0097791 -0.0035098 0.0015967 0.0007507 0.0003050 -0.0000882
S 4.6349242D+04 0.0201119 -0.0072665 0.0033191 0.0015598 0.0006329 -0.0001832
S 1.8441072D+04 0.0417379 -0.0154981 0.0070771 0.0033320 0.0013548 -0.0003918
S 7.5568870D+03 0.0877939 -0.0334714 0.0154388 0.0072662 0.0029475 -0.0008536
S 3.1652360D+03 0.1775399 -0.0734209 0.0340284 0.0160850 0.0065497 -0.0018942
S 1.3567040D+03 0.3059016 -0.1425185 0.0680797 0.0322554 0.0130930 -0.0037936
S 5.9767854D+02 0.3472561 -0.2144271 0.1056418 0.0507436 0.0207736 -0.0060076
S 2.7138582D+02 0.1737224 -0.0782429 0.0409241 0.0193917 0.0077301 -0.0022547
S 1.1161606D+02 0.0169997 0.4696041 -0.3630664 -0.1904607 -0.0788231 0.0229377
S 5.0909647D+01 -0.0016328 0.5973447 -0.6245018 -0.3627053 -0.1556277 0.0452908
S 1.9859904D+01 0.0006826 0.1134906 0.3636392 0.3098342 0.1472584 -0.0432517
S 1.0201197D+01 -0.0004645 -0.0206232 0.8707365 1.0170588 0.5034784 -0.1511954
S 3.8668523D+00 0.0002280 0.0077816 0.1345255 -0.4701921 -0.3290930 0.1056270
S 1.9737859D+00 -0.0001211 -0.0041790 -0.0229864 -0.9324622 -0.9132026 0.3046497
S 6.0076870D-01 0.0000443 0.0014497 0.0063946 -0.0739145 0.6304050 -0.2748795
S 2.8877334D-01 -0.0000219 -0.0006986 -0.0030383 0.0162246 0.7440407 -0.4950378
S 5.0747731D-02 0.0000051 0.0001630 0.0006674 -0.0029021 0.0292973 0.7761975
S 2.0810819D-02 -0.0000024 -0.0000756 -0.0003088 0.0012995 -0.0096392 0.4284293
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -208.6243800 -43.5680520 -8.4369321 -1.0526112
P 5.0400664D+07 0.0000031 -0.0000015 -0.0000007 -0.0000003
P 7.1932041D+06 0.0000105 -0.0000050 -0.0000023 -0.0000009
P 1.4918768D+06 0.0000309 -0.0000148 -0.0000068 -0.0000025
P 3.8208245D+05 0.0000863 -0.0000414 -0.0000190 -0.0000071
P 1.1329834D+05 0.0002382 -0.0001143 -0.0000527 -0.0000196
P 3.7981497D+04 0.0006589 -0.0003169 -0.0001460 -0.0000543
P 1.4101175D+04 0.0018640 -0.0008995 -0.0004148 -0.0001547
P 5.6983906D+03 0.0053480 -0.0025953 -0.0011978 -0.0004452
P 2.4771636D+03 0.0152292 -0.0074566 -0.0034492 -0.0012886
P 1.1415298D+03 0.0415388 -0.0206839 -0.0095973 -0.0035690
P 5.5284412D+02 0.1013883 -0.0519553 -0.0242683 -0.0090911
P 2.7902807D+02 0.2061509 -0.1103124 -0.0519790 -0.0193644
P 1.4518431D+02 0.3172478 -0.1790777 -0.0856182 -0.0323224
P 7.7477249D+01 0.3128597 -0.1670840 -0.0779961 -0.0286389
P 4.1810393D+01 0.1599938 0.0588364 0.0511996 0.0200772
P 2.2271866D+01 0.0294765 0.4216105 0.2927345 0.1206687
P 1.2080507D+01 0.0007905 0.4699942 0.3652469 0.1460498
P 6.4545360D+00 0.0001520 0.1657177 -0.1263473 -0.0759492
P 3.3218938D+00 -0.0001928 0.0134271 -0.6291303 -0.3699560
P 1.6873198D+00 0.0000122 0.0009662 -0.4086952 -0.2372921
P 7.4125825D-01 -0.0000151 -0.0001807 -0.0490141 0.4324059
P 3.4058093D-01 0.0000065 0.0000531 0.0023087 0.6259323
P 1.4104679D-01 -0.0000016 -0.0000158 -0.0005532 0.1687526
D 3D 4D 5D
BASIS/ORB.ENERGY -32.0742930 -4.4000025 -0.2352980
D 8.4346934D+03 0.0000723 -0.0000325 0.0000082
D 2.7448862D+03 0.0003145 -0.0001439 0.0000365
D 1.2592925D+03 0.0013492 -0.0006075 0.0001536
D 5.3720066D+02 0.0075789 -0.0034701 0.0008806
D 2.3112971D+02 0.0341770 -0.0156616 0.0039719
D 1.0531172D+02 0.1115184 -0.0522608 0.0133042
D 5.0906060D+01 0.2523398 -0.1184962 0.0301454
D 2.5349935D+01 0.3786903 -0.1725822 0.0438182
D 1.2858561D+01 0.3213057 -0.0850468 0.0182396
D 6.4407130D+00 0.1121932 0.2459105 -0.0762947
D 3.1373651D+00 0.0089992 0.5066888 -0.1536201
D 1.4741848D+00 0.0003736 0.3467686 -0.0706457
D 6.2011004D-01 -0.0001924 0.0630023 0.2769122
D 2.3008974D-01 0.0000490 -0.0008009 0.5631635
D 7.6359519D-02 -0.0000172 0.0006202 0.3761203
-------------------------------------------------------------------------------------------------------
CERIUM [XE]6S(2)5D(1)4F(1), 1G
CHARGE = 58.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 0
NUMBER OF OPEN SHELLS 0 0 1 1
OPEN SHELL OCCUPATION NUMBER 0 0 1 1
*** FINAL SCF RESULTS ***
E = -8856.903630035
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -1493.7401000 -243.2123400 -54.0965520 -11.6889860 -1.8795461 -0.1804378
S 3.4002773D+10 0.0000033 -0.0000012 0.0000005 0.0000003 0.0000001 0.0000000
S 3.6821855D+09 0.0000122 -0.0000043 0.0000020 0.0000009 0.0000004 -0.0000001
S 6.3306242D+08 0.0000361 -0.0000128 0.0000058 0.0000028 0.0000011 -0.0000003
S 1.3593059D+08 0.0000967 -0.0000342 0.0000156 0.0000074 0.0000030 -0.0000008
S 3.3661849D+07 0.0002362 -0.0000836 0.0000381 0.0000180 0.0000073 -0.0000021
S 9.4546455D+06 0.0005283 -0.0001873 0.0000854 0.0000403 0.0000163 -0.0000046
S 2.9434908D+06 0.0011267 -0.0003995 0.0001822 0.0000860 0.0000348 -0.0000099
S 9.8444848D+05 0.0023411 -0.0008333 0.0003800 0.0001794 0.0000727 -0.0000206
S 3.4744049D+05 0.0048218 -0.0017196 0.0007853 0.0003706 0.0001501 -0.0000426
S 1.2784612D+05 0.0098573 -0.0035521 0.0016220 0.0007661 0.0003105 -0.0000881
S 4.8945120D+04 0.0203550 -0.0073854 0.0033840 0.0015980 0.0006469 -0.0001837
S 1.9242127D+04 0.0429098 -0.0159982 0.0073355 0.0034692 0.0014073 -0.0003991
S 7.7939669D+03 0.0896352 -0.0343543 0.0158947 0.0075182 0.0030431 -0.0008644
S 3.2639051D+03 0.1784221 -0.0741861 0.0345404 0.0164005 0.0066628 -0.0018889
S 1.4057617D+03 0.3036157 -0.1420661 0.0680605 0.0324150 0.0131290 -0.0037321
S 6.2432795D+02 0.3426366 -0.2116276 0.1047627 0.0505294 0.0206384 -0.0058474
S 2.8605480D+02 0.1760726 -0.0806290 0.0418032 0.0199834 0.0079616 -0.0022880
S 1.1742270D+02 0.0188268 0.4603482 -0.3556700 -0.1877848 -0.0775781 0.0221673
S 5.3713756D+01 -0.0021931 0.6012844 -0.6317752 -0.3680984 -0.1575313 0.0448771
S 2.1268210D+01 0.0010210 0.1186464 0.3310220 0.2822343 0.1339180 -0.0383103
S 1.0898494D+01 -0.0006806 -0.0199803 0.8923129 1.0429765 0.5153219 -0.1520662
S 4.1719807D+00 0.0003342 0.0074861 0.1435604 -0.4269800 -0.3008405 0.0957527
S 2.1176082D+00 -0.0001747 -0.0038950 -0.0227472 -0.9687084 -0.9275494 0.3000578
S 6.1848114D-01 0.0000636 0.0013357 0.0063167 -0.0795404 0.6441450 -0.2686411
S 2.9824948D-01 -0.0000330 -0.0006772 -0.0031592 0.0199016 0.7193490 -0.4854452
S 5.6298194D-02 0.0000084 0.0001737 0.0007661 -0.0039770 0.0296163 0.6502643
S 2.4044171D-02 -0.0000039 -0.0000810 -0.0003566 0.0017959 -0.0094193 0.5521293
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -217.7671500 -45.7950390 -8.8684195 -1.0807256
P 4.9656588D+07 0.0000034 -0.0000016 -0.0000008 -0.0000003
P 7.1956823D+06 0.0000112 -0.0000054 -0.0000025 -0.0000009
P 1.5032424D+06 0.0000333 -0.0000160 -0.0000074 -0.0000027
P 3.8118893D+05 0.0000937 -0.0000451 -0.0000209 -0.0000077
P 1.1330273D+05 0.0002546 -0.0001228 -0.0000569 -0.0000211
P 3.8093303D+04 0.0007086 -0.0003425 -0.0001587 -0.0000587
P 1.4078256D+04 0.0020034 -0.0009716 -0.0004507 -0.0001673
P 5.7048089D+03 0.0056947 -0.0027777 -0.0012891 -0.0004770
P 2.4778324D+03 0.0162747 -0.0080126 -0.0037289 -0.0013867
P 1.1409415D+03 0.0439920 -0.0220395 -0.0102855 -0.0038072
P 5.5310796D+02 0.1066400 -0.0550306 -0.0258733 -0.0096490
P 2.7888026D+02 0.2142994 -0.1155808 -0.0548018 -0.0203227
P 1.4520820D+02 0.3219996 -0.1831526 -0.0882141 -0.0331672
P 7.7499776D+01 0.3072044 -0.1607072 -0.0746141 -0.0271497
P 4.1795282D+01 0.1483836 0.0824664 0.0657147 0.0255986
P 2.2298162D+01 0.0249992 0.4436702 0.3144850 0.1295271
P 1.2099286D+01 0.0006280 0.4535800 0.3502528 0.1380939
P 6.4633354D+00 0.0000706 0.1454265 -0.1787283 -0.1007709
P 3.3301176D+00 -0.0001579 0.0105697 -0.6405199 -0.3809047
P 1.6913757D+00 0.0000045 0.0008423 -0.3697819 -0.1995020
P 7.4891759D-01 -0.0000099 -0.0001573 -0.0392782 0.4661997
P 3.4066318D-01 0.0000044 0.0000422 0.0012802 0.6064693
P 1.4035439D-01 -0.0000010 -0.0000121 -0.0003025 0.1500742
D 3D 4D 5D
BASIS/ORB.ENERGY -33.9024140 -4.6655514 -0.2644536
D 8.5871753D+03 0.0000870 -0.0000395 0.0000104
D 2.5294137D+03 0.0003530 -0.0001638 0.0000440
D 1.3393875D+03 0.0012766 -0.0005787 0.0001517
D 5.4596423D+02 0.0083824 -0.0038778 0.0010327
D 2.3085975D+02 0.0370914 -0.0171722 0.0045440
D 1.0535430D+02 0.1186398 -0.0562564 0.0150204
D 5.0954813D+01 0.2637820 -0.1249775 0.0331474
D 2.5360260D+01 0.3843876 -0.1760720 0.0469955
D 1.2871011D+01 0.3078746 -0.0674093 0.0130637
D 6.4460893D+00 0.0989099 0.2763074 -0.0881357
D 3.1430631D+00 0.0068562 0.5102379 -0.1658179
D 1.4712040D+00 0.0003970 0.3204659 -0.0453232
D 6.0389343D-01 -0.0001680 0.0506593 0.3265730
D 2.2905715D-01 0.0000607 -0.0013738 0.5549350
D 7.9096585D-02 -0.0000142 0.0006438 0.3219397
F 4F
BASIS/ORB.ENERGY -0.5501431
F 3.7591040D+02 -0.0002847
F 1.2980203D+02 -0.0024430
F 5.6167429D+01 -0.0126930
F 2.6239296D+01 -0.0441964
F 1.2591573D+01 -0.1199382
F 6.1042442D+00 -0.2377827
F 2.8869783D+00 -0.3367312
F 1.3071566D+00 -0.3437236
F 5.5124383D-01 -0.2410269
F 2.0550452D-01 -0.0936654
-------------------------------------------------------------------------------------------------------
PRASEODYMIUM [XE]6S(2)5D(0)4F(3), 4I
CHARGE = 59.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 0
NUMBER OF OPEN SHELLS 0 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 3
*** FINAL SCF RESULTS ***
E = -9233.707382305
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -1550.6828000 -253.5328900 -56.4044480 -11.9410560 -1.7936266 -0.1711363
S 4.9230765D+10 0.0000030 -0.0000011 0.0000005 0.0000002 0.0000001 0.0000000
S 3.8789882D+09 0.0000138 -0.0000049 0.0000022 0.0000011 0.0000004 0.0000001
S 5.9318815D+08 0.0000420 -0.0000149 0.0000068 0.0000032 0.0000013 0.0000003
S 1.2540535D+08 0.0001076 -0.0000383 0.0000175 0.0000083 0.0000032 0.0000009
S 3.2524318D+07 0.0002468 -0.0000878 0.0000401 0.0000190 0.0000075 0.0000020
S 9.5292205D+06 0.0005505 -0.0001959 0.0000896 0.0000423 0.0000166 0.0000044
S 2.9615650D+06 0.0012035 -0.0004286 0.0001961 0.0000926 0.0000364 0.0000097
S 9.8352823D+05 0.0024805 -0.0008866 0.0004057 0.0001917 0.0000753 0.0000201
S 3.4922538D+05 0.0050387 -0.0018051 0.0008273 0.0003907 0.0001535 0.0000410
S 1.2893890D+05 0.0103432 -0.0037432 0.0017148 0.0008107 0.0003188 0.0000851
S 4.9198751D+04 0.0213671 -0.0077937 0.0035849 0.0016934 0.0006653 0.0001779
S 1.9315976D+04 0.0448329 -0.0168007 0.0077281 0.0036594 0.0014397 0.0003845
S 7.8112677D+03 0.0933302 -0.0360319 0.0167455 0.0079216 0.0031122 0.0008326
S 3.2695886D+03 0.1838427 -0.0770550 0.0359977 0.0171239 0.0067458 0.0018009
S 1.4087527D+03 0.3088612 -0.1464200 0.0705852 0.0336095 0.0132185 0.0035393
S 6.2417113D+02 0.3404348 -0.2129412 0.1057919 0.0512212 0.0202737 0.0054076
S 2.8532902D+02 0.1640267 -0.0652164 0.0338495 0.0157603 0.0060991 0.0016603
S 1.1950661D+02 0.0155058 0.4759610 -0.3743287 -0.1976394 -0.0794108 -0.0213712
S 5.4804971D+01 -0.0012996 0.5889398 -0.6211001 -0.3657023 -0.1515739 -0.0406228
S 2.1557200D+01 0.0005086 0.1103740 0.3838476 0.3386696 0.1544578 0.0415793
S 1.1085975D+01 -0.0003464 -0.0194828 0.8631186 1.0104624 0.4867270 0.1350181
S 4.1973320D+00 0.0001610 0.0069592 0.1271209 -0.5283481 -0.3689966 -0.1093919
S 2.1111952D+00 -0.0000794 -0.0035350 -0.0205147 -0.8959400 -0.8234612 -0.2476624
S 5.9179526D-01 0.0000273 0.0011526 0.0054399 -0.0640019 0.7105489 0.2679733
S 2.7548221D-01 -0.0000141 -0.0005788 -0.0027021 0.0162726 0.6393462 0.4374796
S 5.0025313D-02 0.0000037 0.0001550 0.0006896 -0.0034768 0.0215198 -0.6893151
S 2.1368062D-02 -0.0000018 -0.0000738 -0.0003279 0.0016108 -0.0070762 -0.5028281
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -226.8209500 -47.7285890 -9.0010080 -0.9924792
P 5.1093673D+07 0.0000036 -0.0000017 -0.0000008 -0.0000003
P 7.2150462D+06 0.0000122 -0.0000059 -0.0000027 -0.0000010
P 1.4890556D+06 0.0000359 -0.0000173 -0.0000080 -0.0000029
P 3.8379255D+05 0.0000995 -0.0000481 -0.0000223 -0.0000079
P 1.1372872D+05 0.0002753 -0.0001333 -0.0000618 -0.0000219
P 3.8075062D+04 0.0007580 -0.0003681 -0.0001706 -0.0000605
P 1.4131287D+04 0.0021379 -0.0010418 -0.0004834 -0.0001719
P 5.7033863D+03 0.0061087 -0.0029949 -0.0013903 -0.0004926
P 2.4778855D+03 0.0172711 -0.0085490 -0.0039809 -0.0014174
P 1.1418199D+03 0.0466171 -0.0234970 -0.0109713 -0.0038891
P 5.5268940D+02 0.1122438 -0.0583233 -0.0274508 -0.0098020
P 2.7870202D+02 0.2221278 -0.1207565 -0.0573130 -0.0203539
P 1.4516744D+02 0.3267548 -0.1871654 -0.0902941 -0.0325096
P 7.7462378D+01 0.3005769 -0.1530203 -0.0700935 -0.0243060
P 4.1758039D+01 0.1370016 0.1070397 0.0807979 0.0300966
P 2.2346049D+01 0.0208933 0.4616901 0.3318074 0.1309558
P 1.2160891D+01 0.0006509 0.4341239 0.3286116 0.1223937
P 6.5240612D+00 -0.0000626 0.1289279 -0.2178396 -0.1136277
P 3.3796572D+00 -0.0000848 0.0090131 -0.6333826 -0.3592042
P 1.7169726D+00 -0.0000235 0.0007766 -0.3505490 -0.1712866
P 7.5073577D-01 0.0000022 -0.0001019 -0.0368752 0.4387480
P 3.3859350D-01 -0.0000010 0.0000305 0.0013744 0.6020001
P 1.3995024D-01 0.0000002 -0.0000071 -0.0003580 0.1686149
D 3D 4D
BASIS/ORB.ENERGY -35.4343470 -4.6566207
D 1.2713148D+04 0.0000469 -0.0000214
D 3.3541165D+03 0.0003491 -0.0001597
D 1.2207718D+03 0.0019377 -0.0008882
D 5.2304242D+02 0.0086559 -0.0039896
D 2.4730016D+02 0.0309628 -0.0143753
D 1.2414225D+02 0.0883755 -0.0416426
D 6.4954192D+01 0.1947284 -0.0928791
D 3.4766164D+01 0.3126875 -0.1459761
D 1.8896568D+01 0.3372854 -0.1376552
D 1.0329810D+01 0.1980598 0.0459341
D 5.5740750D+00 0.0503916 0.3272853
D 2.9513049D+00 0.0036421 0.4376200
D 1.5332733D+00 0.0002524 0.2686230
D 7.5787953D-01 -0.0000343 0.0687516
D 3.1169924D-01 0.0000105 0.0041181
F 4F
BASIS/ORB.ENERGY -0.3960176
F 3.8258496D+02 -0.0002925
F 1.3369373D+02 -0.0026062
F 5.6360841D+01 -0.0141275
F 2.6158584D+01 -0.0476623
F 1.2665608D+01 -0.1242638
F 6.1921268D+00 -0.2388501
F 2.9282665D+00 -0.3347808
F 1.3081764D+00 -0.3436361
F 5.3607490D-01 -0.2439819
F 1.9322252D-01 -0.0977491
-------------------------------------------------------------------------------------------------------
NEODIUM [XE]6S(2)5D(0)4F(4), 5I
CHARGE = 60.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 0
NUMBER OF OPEN SHELLS 0 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 4
*** FINAL SCF RESULTS ***
E = -9620.368528785
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -1609.1241000 -264.3924300 -59.0884480 -12.4964680 -1.8494977 -0.1734712
S 2.9095464D+10 0.0000041 -0.0000015 0.0000007 0.0000003 0.0000001 0.0000000
S 3.5474248D+09 0.0000138 -0.0000049 0.0000023 0.0000011 0.0000004 -0.0000001
S 6.2660415D+08 0.0000418 -0.0000149 0.0000069 0.0000032 0.0000013 -0.0000003
S 1.3247865D+08 0.0001133 -0.0000405 0.0000186 0.0000088 0.0000034 -0.0000009
S 3.2558625D+07 0.0002751 -0.0000982 0.0000451 0.0000214 0.0000084 -0.0000022
S 9.1881109D+06 0.0006022 -0.0002152 0.0000988 0.0000468 0.0000183 -0.0000048
S 2.9315518D+06 0.0012400 -0.0004434 0.0002036 0.0000965 0.0000378 -0.0000100
S 1.0008688D+06 0.0025742 -0.0009239 0.0004241 0.0002011 0.0000788 -0.0000208
S 3.5389774D+05 0.0053098 -0.0019108 0.0008785 0.0004164 0.0001631 -0.0000431
S 1.3037114D+05 0.0107832 -0.0039190 0.0018013 0.0008547 0.0003351 -0.0000884
S 4.9842271D+04 0.0222042 -0.0081409 0.0037565 0.0017810 0.0006976 -0.0001843
S 1.9521555D+04 0.0467296 -0.0175953 0.0081228 0.0038604 0.0015143 -0.0003995
S 7.8510058D+03 0.0972674 -0.0378255 0.0176383 0.0083750 0.0032808 -0.0008671
S 3.2730637D+03 0.1899726 -0.0802547 0.0376571 0.0179829 0.0070635 -0.0018630
S 1.4102050D+03 0.3129487 -0.1503503 0.0728080 0.0348040 0.0136489 -0.0036104
S 6.2666120D+02 0.3351248 -0.2117965 0.1058200 0.0514756 0.0203204 -0.0053547
S 2.8753121D+02 0.1544400 -0.0528809 0.0267724 0.0122206 0.0046683 -0.0012623
S 1.2276019D+02 0.0135809 0.4817222 -0.3822602 -0.2029313 -0.0813321 0.0216226
S 5.6635177D+01 -0.0008156 0.5801374 -0.6165149 -0.3656437 -0.1512579 0.0400553
S 2.2562431D+01 0.0002476 0.1082338 0.3898408 0.3471996 0.1580672 -0.0420791
S 1.1584069D+01 -0.0001790 -0.0182374 0.8616617 1.0143370 0.4875526 -0.1334950
S 4.4274956D+00 0.0000796 0.0064850 0.1260358 -0.5342920 -0.3720851 0.1085552
S 2.2154057D+00 -0.0000360 -0.0032512 -0.0192295 -0.8959827 -0.8197312 0.2435086
S 6.2284904D-01 0.0000122 0.0010489 0.0050627 -0.0633007 0.7013590 -0.2599035
S 2.8814518D-01 -0.0000063 -0.0005168 -0.0024680 0.0156213 0.6469881 -0.4327512
S 5.0162524D-02 0.0000016 0.0001354 0.0006143 -0.0032617 0.0219282 0.7103886
S 2.1350077D-02 -0.0000008 -0.0000653 -0.0002957 0.0015313 -0.0074689 0.4759315
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -236.3468300 -50.0205640 -9.4215805 -1.0172260
P 4.8217378D+07 0.0000040 -0.0000019 -0.0000009 -0.0000003
P 7.2613553D+06 0.0000128 -0.0000062 -0.0000029 -0.0000010
P 1.5073401D+06 0.0000387 -0.0000188 -0.0000087 -0.0000031
P 3.8235630D+05 0.0001078 -0.0000524 -0.0000244 -0.0000086
P 1.1381377D+05 0.0002935 -0.0001428 -0.0000664 -0.0000235
P 3.8195061D+04 0.0008122 -0.0003961 -0.0001844 -0.0000650
P 1.4131438D+04 0.0022905 -0.0011214 -0.0005226 -0.0001848
P 5.7042242D+03 0.0065142 -0.0032086 -0.0014962 -0.0005272
P 2.4781889D+03 0.0183557 -0.0091344 -0.0042729 -0.0015132
P 1.1422855D+03 0.0492687 -0.0249728 -0.0117152 -0.0041297
P 5.5255985D+02 0.1179650 -0.0617203 -0.0291951 -0.0103706
P 2.7845795D+02 0.2299257 -0.1259033 -0.0600694 -0.0212131
P 1.4526851D+02 0.3298649 -0.1902637 -0.0922810 -0.0330694
P 7.7536685D+01 0.2943162 -0.1444460 -0.0653272 -0.0223520
P 4.1634185D+01 0.1265215 0.1323483 0.0972266 0.0359821
P 2.2368480D+01 0.0168207 0.4777592 0.3494995 0.1377611
P 1.2189504D+01 0.0008993 0.4143113 0.3058593 0.1110877
P 6.5377726D+00 -0.0002970 0.1127333 -0.2648314 -0.1341215
P 3.3940219D+00 0.0000355 0.0071423 -0.6315696 -0.3623269
P 1.7295041D+00 -0.0000719 0.0007176 -0.3192268 -0.1372745
P 7.5379370D-01 0.0000229 -0.0000956 -0.0311411 0.4632934
P 3.3887829D-01 -0.0000097 0.0000286 0.0012302 0.5844264
P 1.3960772D-01 0.0000026 -0.0000062 -0.0003116 0.1531668
D 3D 4D
BASIS/ORB.ENERGY -37.3088230 -4.9083092
D 1.2677919D+04 0.0000517 -0.0000238
D 3.3468628D+03 0.0003830 -0.0001766
D 1.2195618D+03 0.0021144 -0.0009765
D 5.2306807D+02 0.0093875 -0.0043634
D 2.4731472D+02 0.0333560 -0.0156115
D 1.2413536D+02 0.0942268 -0.0448243
D 6.4965013D+01 0.2041826 -0.0981123
D 3.4760943D+01 0.3207313 -0.1505958
D 1.8905104D+01 0.3323567 -0.1316222
D 1.0333931D+01 0.1837705 0.0698769
D 5.5709417D+00 0.0430452 0.3476103
D 2.9519905D+00 0.0028033 0.4313625
D 1.5328380D+00 0.0002624 0.2478214
D 7.5575620D-01 -0.0000220 0.0586992
D 3.0598871D-01 0.0000122 0.0032204
F 4F
BASIS/ORB.ENERGY -0.4369494
F 3.7959709D+02 -0.0003538
F 1.3109244D+02 -0.0031276
F 5.6143064D+01 -0.0158540
F 2.6350663D+01 -0.0526287
F 1.2769647D+01 -0.1356307
F 6.2466792D+00 -0.2511032
F 2.9709753D+00 -0.3361944
F 1.3491672D+00 -0.3288720
F 5.6686572D-01 -0.2286271
F 2.0819149D-01 -0.0909939
-------------------------------------------------------------------------------------------------------
PROMETHIUM [XE]6S(2)5D(0)4F(5), 6H
CHARGE = 61.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 0
NUMBER OF OPEN SHELLS 0 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 5
*** FINAL SCF RESULTS ***
E =-10016.963947165
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -1668.8318000 -275.5211900 -61.8339000 -13.0597960 -1.9050934 -0.1757013
S 6.9230958D+10 0.0000029 -0.0000010 0.0000005 0.0000002 0.0000001 0.0000000
S 4.1782939D+09 0.0000163 -0.0000058 0.0000027 0.0000013 0.0000005 -0.0000001
S 5.5670649D+08 0.0000523 -0.0000188 0.0000086 0.0000041 0.0000016 -0.0000004
S 1.1894984D+08 0.0001196 -0.0000429 0.0000197 0.0000094 0.0000037 -0.0000010
S 3.3354640D+07 0.0002712 -0.0000972 0.0000448 0.0000213 0.0000083 -0.0000022
S 9.4636465D+06 0.0006471 -0.0002322 0.0001069 0.0000508 0.0000199 -0.0000052
S 2.9146408D+06 0.0013431 -0.0004824 0.0002222 0.0001056 0.0000413 -0.0000108
S 9.9751535D+05 0.0026858 -0.0009680 0.0004457 0.0002120 0.0000829 -0.0000216
S 3.5878916D+05 0.0054843 -0.0019823 0.0009142 0.0004347 0.0001698 -0.0000444
S 1.3275153D+05 0.0112262 -0.0040974 0.0018892 0.0008992 0.0003515 -0.0000918
S 5.0422403D+04 0.0233054 -0.0085883 0.0039755 0.0018913 0.0007386 -0.0001931
S 1.9620511D+04 0.0488033 -0.0184716 0.0085558 0.0040790 0.0015956 -0.0004166
S 7.8842289D+03 0.1007958 -0.0394733 0.0184719 0.0088024 0.0034376 -0.0008995
S 3.2824340D+03 0.1957521 -0.0833688 0.0392695 0.0188132 0.0073702 -0.0019232
S 1.4129422D+03 0.3172537 -0.1543493 0.0751079 0.0360493 0.0140911 -0.0036916
S 6.2855151D+02 0.3300073 -0.2108327 0.1058250 0.0516553 0.0203529 -0.0053017
S 2.8914278D+02 0.1448257 -0.0385279 0.0185753 0.0081825 0.0030106 -0.0008316
S 1.2515307D+02 0.0117721 0.4926947 -0.3962172 -0.2118650 -0.0846251 0.0223049
S 5.8008532D+01 -0.0005084 0.5677368 -0.6069936 -0.3622566 -0.1498291 0.0391863
S 2.3250915D+01 0.0000979 0.1030000 0.4179608 0.3741224 0.1707740 -0.0447815
S 1.1974734D+01 -0.0000888 -0.0175351 0.8412256 1.0076674 0.4825209 -0.1312732
S 4.7467597D+00 0.0000376 0.0062301 0.1215371 -0.5297025 -0.3607434 0.1050164
S 2.3444303D+00 -0.0000138 -0.0030071 -0.0150815 -0.9102782 -0.8340315 0.2429255
S 6.7464215D-01 0.0000047 0.0009784 0.0040738 -0.0664651 0.6455411 -0.2262346
S 3.1145248D-01 -0.0000025 -0.0004735 -0.0019524 0.0155696 0.6984962 -0.4538783
S 5.3807906D-02 0.0000006 0.0001261 0.0004881 -0.0032904 0.0278898 0.6266646
S 2.3582913D-02 -0.0000003 -0.0000622 -0.0002404 0.0015803 -0.0099138 0.5526011
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -246.0758600 -52.3573420 -9.8456383 -1.0412026
P 5.1833132D+07 0.0000042 -0.0000020 -0.0000009 -0.0000003
P 7.3684136D+06 0.0000139 -0.0000068 -0.0000032 -0.0000011
P 1.5238966D+06 0.0000411 -0.0000200 -0.0000093 -0.0000033
P 3.8821576D+05 0.0001144 -0.0000558 -0.0000260 -0.0000091
P 1.1499315D+05 0.0003137 -0.0001532 -0.0000716 -0.0000251
P 3.8394735D+04 0.0008669 -0.0004246 -0.0001984 -0.0000696
P 1.4203400D+04 0.0024326 -0.0011960 -0.0005597 -0.0001967
P 5.7292780D+03 0.0069179 -0.0034238 -0.0016027 -0.0005619
P 2.4835172D+03 0.0194913 -0.0097460 -0.0045785 -0.0016115
P 1.1426786D+03 0.0520911 -0.0265591 -0.0125106 -0.0043888
P 5.5274934D+02 0.1233841 -0.0649561 -0.0308725 -0.0108989
P 2.7870834D+02 0.2374466 -0.1310216 -0.0627961 -0.0220778
P 1.4534124D+02 0.3335559 -0.1933107 -0.0942374 -0.0335431
P 7.7645304D+01 0.2853584 -0.1347456 -0.0598265 -0.0202945
P 4.1946785D+01 0.1165241 0.1520901 0.1098441 0.0406769
P 2.2692210D+01 0.0150535 0.4833344 0.3596241 0.1408673
P 1.2434808D+01 0.0006445 0.4004892 0.2867689 0.1027935
P 6.6594496D+00 -0.0001928 0.1048399 -0.2873889 -0.1455739
P 3.4879427D+00 -0.0000196 0.0056382 -0.6252749 -0.3557318
P 1.7846806D+00 -0.0000425 0.0009961 -0.3053558 -0.1304103
P 8.0109477D-01 0.0000116 -0.0002060 -0.0294983 0.4445104
P 3.6268475D-01 -0.0000047 0.0000737 0.0004116 0.5868753
P 1.5088131D-01 0.0000012 -0.0000179 -0.0001419 0.1704736
D 3D 4D
BASIS/ORB.ENERGY -39.2178910 -5.1607807
D 1.2635104D+04 0.0000569 -0.0000263
D 3.3375861D+03 0.0004199 -0.0001950
D 1.2182956D+03 0.0023014 -0.0010701
D 5.2322078D+02 0.0101604 -0.0047589
D 2.4729887D+02 0.0358843 -0.0169196
D 1.2413041D+02 0.1002210 -0.0480944
D 6.4977687D+01 0.2136772 -0.1033471
D 3.4753801D+01 0.3281012 -0.1547723
D 1.8915051D+01 0.3262323 -0.1240654
D 1.0335007D+01 0.1699517 0.0941353
D 5.5679225D+00 0.0365290 0.3653343
D 2.9529940D+00 0.0022518 0.4231652
D 1.5310765D+00 0.0002345 0.2282455
D 7.5311752D-01 0.0000012 0.0499006
D 3.0231499D-01 0.0000102 0.0025993
F 4F
BASIS/ORB.ENERGY -0.4634308
F 3.7849549D+02 -0.0004102
F 1.3079325D+02 -0.0035879
F 5.6126261D+01 -0.0178660
F 2.6353649D+01 -0.0583917
F 1.2791656D+01 -0.1472355
F 6.2571624D+00 -0.2630284
F 2.9759757D+00 -0.3399078
F 1.3499838D+00 -0.3193889
F 5.6853097D-01 -0.2119487
F 2.1117426D-01 -0.0803619
-------------------------------------------------------------------------------------------------------
SAMARIUM [XE]6S(2)5D(0)4F(6), 7F
CHARGE = 62.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 0
NUMBER OF OPEN SHELLS 0 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 6
*** FINAL SCF RESULTS ***
E =-10423.677523827
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -1729.8170000 -286.9186000 -64.6364830 -13.6269360 -1.9594284 -0.1779880
S 4.1998563D+10 0.0000037 -0.0000013 0.0000006 0.0000003 0.0000001 0.0000000
S 4.5941055D+09 0.0000139 -0.0000050 0.0000023 0.0000011 0.0000004 -0.0000001
S 7.5303931D+08 0.0000430 -0.0000155 0.0000071 0.0000034 0.0000013 -0.0000003
S 1.5776780D+08 0.0001134 -0.0000409 0.0000189 0.0000090 0.0000035 -0.0000009
S 3.9364524D+07 0.0002697 -0.0000971 0.0000448 0.0000214 0.0000083 -0.0000022
S 1.1131390D+07 0.0006039 -0.0002176 0.0001004 0.0000479 0.0000187 -0.0000048
S 3.4234974D+06 0.0012996 -0.0004685 0.0002164 0.0001032 0.0000402 -0.0000104
S 1.1274699D+06 0.0027064 -0.0009794 0.0004523 0.0002158 0.0000840 -0.0000217
S 3.9382672D+05 0.0054775 -0.0019869 0.0009190 0.0004383 0.0001706 -0.0000441
S 1.4565122D+05 0.0109079 -0.0039985 0.0018488 0.0008826 0.0003438 -0.0000888
S 5.6081151D+04 0.0220783 -0.0081549 0.0037859 0.0018059 0.0007028 -0.0001817
S 2.2223641D+04 0.0450987 -0.0171220 0.0079503 0.0038019 0.0014816 -0.0003826
S 9.0709666D+03 0.0919770 -0.0359146 0.0168453 0.0080468 0.0031317 -0.0008101
S 3.8006495D+03 0.1803802 -0.0763529 0.0360017 0.0172964 0.0067487 -0.0017421
S 1.6301057D+03 0.3042471 -0.1446502 0.0703036 0.0338004 0.0131696 -0.0034092
S 7.1903282D+02 0.3414180 -0.2121365 0.1062048 0.0519291 0.0203537 -0.0052504
S 3.2762992D+02 0.1722232 -0.0707182 0.0365260 0.0171619 0.0065980 -0.0017314
S 1.3574405D+02 0.0178199 0.4697952 -0.3739898 -0.1998849 -0.0796422 0.0207166
S 6.2190130D+01 -0.0018237 0.5929745 -0.6293230 -0.3757011 -0.1543250 0.0400044
S 2.4514689D+01 0.0008057 0.1130897 0.3868293 0.3536833 0.1603309 -0.0417914
S 1.2662047D+01 -0.0005372 -0.0202475 0.8631241 1.0190714 0.4871007 -0.1304046
S 4.8593173D+00 0.0002502 0.0071370 0.1260945 -0.5481771 -0.3815482 0.1085460
S 2.4220756D+00 -0.0001230 -0.0035142 -0.0187971 -0.8892722 -0.8038532 0.2330349
S 6.7732450D-01 0.0000413 0.0011165 0.0048923 -0.0615917 0.7024055 -0.2518423
S 3.0935797D-01 -0.0000206 -0.0005440 -0.0023534 0.0150156 0.6418487 -0.4223327
S 5.2779368D-02 0.0000054 0.0001422 0.0005854 -0.0031478 0.0213493 0.7031279
S 2.2246041D-02 -0.0000026 -0.0000687 -0.0002822 0.0014816 -0.0072952 0.4779751
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -256.0043900 -54.7339330 -10.2691730 -1.0639055
P 5.1833132D+07 0.0000045 -0.0000022 -0.0000010 -0.0000004
P 7.3871989D+06 0.0000149 -0.0000073 -0.0000034 -0.0000012
P 1.5277399D+06 0.0000441 -0.0000215 -0.0000101 -0.0000035
P 3.8907912D+05 0.0001226 -0.0000600 -0.0000281 -0.0000098
P 1.1515005D+05 0.0003360 -0.0001648 -0.0000772 -0.0000270
P 3.8447979D+04 0.0009264 -0.0004557 -0.0002137 -0.0000745
P 1.4216709D+04 0.0025964 -0.0012820 -0.0006019 -0.0002102
P 5.7322363D+03 0.0073627 -0.0036605 -0.0017201 -0.0005994
P 2.4843655D+03 0.0206736 -0.0103873 -0.0048964 -0.0017125
P 1.1426487D+03 0.0549858 -0.0281919 -0.0133349 -0.0046506
P 5.5273574D+02 0.1290557 -0.0683693 -0.0326154 -0.0114419
P 2.7863778D+02 0.2453214 -0.1363556 -0.0656741 -0.0229589
P 1.4524812D+02 0.3364674 -0.1958857 -0.0957865 -0.0338754
P 7.7646235D+01 0.2766236 -0.1238271 -0.0537856 -0.0179841
P 4.1975876D+01 0.1069990 0.1765586 0.1266946 0.0467722
P 2.2717827D+01 0.0124608 0.4980584 0.3756494 0.1464053
P 1.2413124D+01 0.0006281 0.3786492 0.2591644 0.0900362
P 6.6771692D+00 -0.0002614 0.0893977 -0.3328575 -0.1659142
P 3.4902043D+00 0.0000201 0.0052748 -0.6187449 -0.3542127
P 1.7886776D+00 -0.0000557 0.0005354 -0.2748031 -0.0990130
P 8.0913759D-01 0.0000183 -0.0000418 -0.0247763 0.4582446
P 3.6603668D-01 -0.0000072 0.0000070 0.0001870 0.5752259
P 1.5134571D-01 0.0000019 -0.0000001 -0.0000846 0.1598422
D 3D 4D
BASIS/ORB.ENERGY -41.1562030 -5.4103273
D 1.2216870D+04 0.0000646 -0.0000301
D 3.3156361D+03 0.0004560 -0.0002132
D 1.2193760D+03 0.0024977 -0.0011683
D 5.2294735D+02 0.0110077 -0.0051917
D 2.4725139D+02 0.0384793 -0.0182631
D 1.2415130D+02 0.1064272 -0.0514817
D 6.4980980D+01 0.2231274 -0.1085098
D 3.4756012D+01 0.3345912 -0.1583999
D 1.8924652D+01 0.3193997 -0.1150381
D 1.0328493D+01 0.1564874 0.1184096
D 5.5671676D+00 0.0307910 0.3799736
D 2.9537767D+00 0.0019152 0.4145429
D 1.5212792D+00 0.0001875 0.2106593
D 7.4548492D-01 0.0000241 0.0401805
D 3.6712920D-01 0.0000081 0.0028098
F 4F
BASIS/ORB.ENERGY -0.4947225
F 3.7773288D+02 -0.0004760
F 1.3012154D+02 -0.0041005
F 5.6174664D+01 -0.0199197
F 2.6353745D+01 -0.0646210
F 1.2809689D+01 -0.1582991
F 6.2713685D+00 -0.2742172
F 2.9770012D+00 -0.3425427
F 1.3504876D+00 -0.3091745
F 5.6805858D-01 -0.1977897
F 2.1060250D-01 -0.0695974
-------------------------------------------------------------------------------------------------------
EUROPIUM [XE]6S(2)5D(0)4F(7), 8S
CHARGE = 63.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 0
NUMBER OF OPEN SHELLS 0 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 7
*** FINAL SCF RESULTS ***
E =-10840.673984354
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -1792.0937000 -298.5877200 -67.4958360 -14.1966490 -2.0115439 -0.1801071
S 4.1753920D+10 0.0000041 -0.0000015 0.0000007 0.0000003 0.0000001 0.0000000
S 4.3317072D+09 0.0000156 -0.0000057 0.0000026 0.0000013 0.0000005 0.0000001
S 7.2947825D+08 0.0000459 -0.0000166 0.0000077 0.0000037 0.0000014 0.0000004
S 1.5829665D+08 0.0001184 -0.0000428 0.0000198 0.0000095 0.0000037 0.0000009
S 3.9990152D+07 0.0002853 -0.0001031 0.0000478 0.0000228 0.0000089 0.0000023
S 1.1163095D+07 0.0006449 -0.0002334 0.0001080 0.0000517 0.0000200 0.0000051
S 3.4372229D+06 0.0013645 -0.0004941 0.0002288 0.0001094 0.0000424 0.0000109
S 1.1363016D+06 0.0028508 -0.0010359 0.0004797 0.0002295 0.0000890 0.0000228
S 3.9560522D+05 0.0057661 -0.0021015 0.0009747 0.0004660 0.0001807 0.0000462
S 1.4645177D+05 0.0114135 -0.0042013 0.0019483 0.0009325 0.0003617 0.0000925
S 5.6443635D+04 0.0229817 -0.0085358 0.0039741 0.0019008 0.0007368 0.0001886
S 2.2455761D+04 0.0465071 -0.0177359 0.0082613 0.0039605 0.0015372 0.0003931
S 9.1658731D+03 0.0952133 -0.0374517 0.0176190 0.0084404 0.0032721 0.0008381
S 3.8161544D+03 0.1866076 -0.0795076 0.0376335 0.0181258 0.0070433 0.0018006
S 1.6309487D+03 0.3094405 -0.1491650 0.0727952 0.0351134 0.0136305 0.0034936
S 7.1913229D+02 0.3377736 -0.2116012 0.1064762 0.0522105 0.0203793 0.0052061
S 3.2790922D+02 0.1613453 -0.0582072 0.0293569 0.0136128 0.0051898 0.0013532
S 1.3955141D+02 0.0151237 0.4740948 -0.3801606 -0.2042072 -0.0811159 -0.0208902
S 6.4324029D+01 -0.0009825 0.5852215 -0.6252697 -0.3748154 -0.1533344 -0.0393646
S 2.5733026D+01 0.0003338 0.1119259 0.3830453 0.3507101 0.1580676 0.0408228
S 1.3290671D+01 -0.0002307 -0.0189232 0.8658530 1.0276739 0.4898945 0.1297093
S 5.1892966D+00 0.0001009 0.0065797 0.1291282 -0.5214607 -0.3624611 -0.1016817
S 2.5674576D+00 -0.0000444 -0.0031089 -0.0172246 -0.9156653 -0.8118517 -0.2328808
S 6.9145127D-01 0.0000144 0.0009556 0.0044194 -0.0649418 0.7183073 0.2566840
S 3.1445469D-01 -0.0000074 -0.0004743 -0.0021735 0.0171968 0.6184480 0.4094119
S 5.4105050D-02 0.0000019 0.0001252 0.0005467 -0.0036987 0.0189202 -0.7073835
S 2.2436888D-02 -0.0000009 -0.0000597 -0.0002603 0.0017238 -0.0062212 -0.4740385
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -266.1317200 -57.1488620 -10.6906480 -1.0844358
P 5.2080119D+07 0.0000048 -0.0000024 -0.0000011 -0.0000004
P 7.4269735D+06 0.0000160 -0.0000078 -0.0000037 -0.0000013
P 1.5337467D+06 0.0000472 -0.0000232 -0.0000109 -0.0000038
P 3.9030835D+05 0.0001313 -0.0000645 -0.0000303 -0.0000105
P 1.1541793D+05 0.0003592 -0.0001769 -0.0000832 -0.0000288
P 3.8522264D+04 0.0009888 -0.0004883 -0.0002297 -0.0000795
P 1.4239528D+04 0.0027654 -0.0013711 -0.0006458 -0.0002240
P 5.7385665D+03 0.0078278 -0.0039086 -0.0018422 -0.0006378
P 2.4851756D+03 0.0219120 -0.0110626 -0.0052324 -0.0018170
P 1.1427122D+03 0.0579601 -0.0298761 -0.0141775 -0.0049131
P 5.5265847D+02 0.1349026 -0.0719165 -0.0344408 -0.0119955
P 2.7857730D+02 0.2527871 -0.1414753 -0.0683915 -0.0237649
P 1.4526948D+02 0.3385941 -0.1979346 -0.0971575 -0.0340944
P 7.7631138D+01 0.2683562 -0.1119130 -0.0466971 -0.0153572
P 4.1915706D+01 0.0975523 0.2012170 0.1432979 0.0527800
P 2.2844802D+01 0.0100997 0.5018404 0.3849173 0.1489894
P 1.2537810D+01 0.0007059 0.3611783 0.2298287 0.0770926
P 6.6693163D+00 -0.0003304 0.0801060 -0.3720436 -0.1849192
P 3.4870357D+00 0.0000590 0.0031071 -0.6106745 -0.3486783
P 1.7790295D+00 -0.0000688 0.0009306 -0.2449196 -0.0708456
P 8.2039295D-01 0.0000252 -0.0002236 -0.0195226 0.4680414
P 3.7091560D-01 -0.0000098 0.0000789 -0.0004597 0.5633384
P 1.5381136D-01 0.0000025 -0.0000187 0.0000701 0.1539485
D 3D 4D
BASIS/ORB.ENERGY -43.1218280 -5.6552646
D 2.3454048D+04 0.0000268 -0.0000125
D 5.3074341D+03 0.0002432 -0.0001144
D 1.6819736D+03 0.0016648 -0.0007813
D 6.4736034D+02 0.0088590 -0.0041981
D 2.8282798D+02 0.0358349 -0.0170675
D 1.3385854D+02 0.1092032 -0.0531051
D 6.6865751D+01 0.2413546 -0.1179386
D 3.4395987D+01 0.3615515 -0.1714348
D 1.8106742D+01 0.3188445 -0.0974864
D 9.5219755D+00 0.1292122 0.1930447
D 4.9157870D+00 0.0171401 0.4467922
D 2.4845815D+00 0.0009379 0.3844440
D 1.1876889D+00 0.0000417 0.1341823
D 4.4422386D-01 0.0000710 0.0123724
D 3.1169105D-01 -0.0000326 -0.0018503
F 4F
BASIS/ORB.ENERGY -0.5314230
F 3.8360428D+02 -0.0005192
F 1.3179513D+02 -0.0045610
F 5.6259741D+01 -0.0223727
F 2.6332277D+01 -0.0706279
F 1.2927491D+01 -0.1652979
F 6.4360919D+00 -0.2727642
F 3.1366325D+00 -0.3304033
F 1.4670690D+00 -0.2993032
F 6.3278294D-01 -0.1979628
F 2.3742282D-01 -0.0736616
-------------------------------------------------------------------------------------------------------
GADOLINIUM [XE]6S(2)5D(1)4F(7), 9D
CHARGE = 64.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 0
NUMBER OF OPEN SHELLS 0 0 1 1
OPEN SHELL OCCUPATION NUMBER 0 0 1 7
*** FINAL SCF RESULTS ***
E =-11267.957204634
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -1855.9611000 -310.8421000 -70.7613590 -15.0988510 -2.2301949 -0.1965770
S 3.7001721D+10 0.0000046 -0.0000017 0.0000008 0.0000004 0.0000001 0.0000000
S 4.4233374D+09 0.0000161 -0.0000059 0.0000027 0.0000013 0.0000005 0.0000001
S 7.3662746D+08 0.0000495 -0.0000180 0.0000083 0.0000040 0.0000016 0.0000004
S 1.5746694D+08 0.0001272 -0.0000462 0.0000214 0.0000103 0.0000041 0.0000011
S 3.9988049D+07 0.0003000 -0.0001089 0.0000506 0.0000243 0.0000096 0.0000026
S 1.1295642D+07 0.0006791 -0.0002467 0.0001145 0.0000550 0.0000218 0.0000058
S 3.4429112D+06 0.0014594 -0.0005307 0.0002465 0.0001184 0.0000469 0.0000126
S 1.1344016D+06 0.0030016 -0.0010953 0.0005086 0.0002444 0.0000968 0.0000260
S 3.9695784D+05 0.0060606 -0.0022190 0.0010320 0.0004957 0.0001962 0.0000527
S 1.4656447D+05 0.0120161 -0.0044427 0.0020659 0.0009934 0.0003934 0.0001056
S 5.6594524D+04 0.0239351 -0.0089369 0.0041730 0.0020052 0.0007936 0.0002132
S 2.2562053D+04 0.0483639 -0.0185379 0.0086589 0.0041711 0.0016530 0.0004437
S 9.2067332D+03 0.0984656 -0.0390025 0.0184088 0.0088595 0.0035067 0.0009423
S 3.8301031D+03 0.1921732 -0.0824893 0.0391705 0.0189614 0.0075239 0.0020196
S 1.6305186D+03 0.3155921 -0.1540936 0.0755481 0.0366152 0.0145113 0.0039013
S 7.1619740D+02 0.3347743 -0.2119078 0.1070520 0.0528137 0.0210620 0.0056531
S 3.2513703D+02 0.1496201 -0.0407384 0.0193612 0.0084589 0.0032009 0.0008725
S 1.4113836D+02 0.0116850 0.4898508 -0.3988308 -0.2157145 -0.0875186 -0.0236261
S 6.5402596D+01 -0.0000949 0.5686166 -0.6114755 -0.3708007 -0.1553609 -0.0419667
S 2.6424389D+01 -0.0001757 0.1042905 0.4157609 0.3863907 0.1788164 0.0488376
S 1.3671169D+01 0.0000979 -0.0171813 0.8457283 1.0128530 0.4942229 0.1372001
S 5.3756862D+00 -0.0000557 0.0060202 0.1246899 -0.5501639 -0.3898483 -0.1141988
S 2.6791504D+00 0.0000337 -0.0029289 -0.0173078 -0.8963124 -0.8317035 -0.2551241
S 7.6814741D-01 -0.0000117 0.0009390 0.0046309 -0.0641435 0.7073324 0.2783621
S 3.5394983D-01 0.0000056 -0.0004545 -0.0022252 0.0153750 0.6501453 0.4263774
S 6.2875056D-02 -0.0000015 0.0001154 0.0005362 -0.0031197 0.0222235 -0.7087876
S 2.5554319D-02 0.0000007 -0.0000534 -0.0002478 0.0014043 -0.0069671 -0.4814360
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -276.7643900 -59.9490560 -11.4286420 -1.2378127
P 5.2152768D+07 0.0000052 -0.0000025 -0.0000012 -0.0000004
P 7.4402182D+06 0.0000172 -0.0000084 -0.0000040 -0.0000014
P 1.5354844D+06 0.0000506 -0.0000249 -0.0000118 -0.0000042
P 3.9055957D+05 0.0001406 -0.0000694 -0.0000328 -0.0000117
P 1.1546969D+05 0.0003842 -0.0001899 -0.0000898 -0.0000321
P 3.8541383D+04 0.0010556 -0.0005233 -0.0002476 -0.0000883
P 1.4246672D+04 0.0029458 -0.0014664 -0.0006948 -0.0002482
P 5.7402012D+03 0.0083179 -0.0041708 -0.0019781 -0.0007056
P 2.4852794D+03 0.0231966 -0.0117648 -0.0055980 -0.0020028
P 1.1427899D+03 0.0610067 -0.0316112 -0.0150996 -0.0053916
P 5.5263076D+02 0.1408306 -0.0755261 -0.0364002 -0.0130640
P 2.7851980D+02 0.2600872 -0.1465478 -0.0713609 -0.0255540
P 1.4530926D+02 0.3399721 -0.1992790 -0.0983367 -0.0355625
P 7.7642981D+01 0.2596932 -0.0993257 -0.0395192 -0.0131030
P 4.1886077D+01 0.0888164 0.2263958 0.1618147 0.0615723
P 2.2880971D+01 0.0082179 0.5085319 0.3964945 0.1587494
P 1.2554862D+01 0.0006463 0.3397977 0.1975921 0.0644179
P 6.6694959D+00 -0.0003349 0.0689867 -0.4144230 -0.2123694
P 3.4809842D+00 0.0000609 0.0024465 -0.6025136 -0.3649169
P 1.7661486D+00 -0.0000638 0.0007456 -0.2123690 -0.0238145
P 8.1730209D-01 0.0000247 -0.0001932 -0.0133856 0.5316629
P 3.7081054D-01 -0.0000093 0.0000613 -0.0006675 0.5256148
P 1.5135526D-01 0.0000024 -0.0000149 0.0001570 0.1105104
D 3D 4D 5D
BASIS/ORB.ENERGY -45.4554350 -6.1909376 -0.2443993
D 1.9762544D+04 0.0000355 -0.0000167 0.0000039
D 4.9529396D+03 0.0002846 -0.0001356 0.0000321
D 1.6932815D+03 0.0016253 -0.0007692 0.0001807
D 6.9838712D+02 0.0079708 -0.0038253 0.0009064
D 3.0548376D+02 0.0344507 -0.0165596 0.0039034
D 1.4053492D+02 0.1127529 -0.0554877 0.0131862
D 6.7860905D+01 0.2603625 -0.1284788 0.0303813
D 3.3708372D+01 0.3885084 -0.1850682 0.0439162
D 1.7123250D+01 0.3112253 -0.0678112 0.0115457
D 8.6140811D+00 0.0990965 0.2888452 -0.0826972
D 4.1984878D+00 0.0074803 0.5113711 -0.1463889
D 1.9508518D+00 0.0005797 0.3116912 -0.0331038
D 7.8058449D-01 -0.0000554 0.0472700 0.2990590
D 2.8167361D-01 0.0000528 -0.0013306 0.5426581
D 9.0559037D-02 -0.0000016 0.0006641 0.3791899
F 4F
BASIS/ORB.ENERGY -0.8354171
F 3.8357372D+02 -0.0006113
F 1.3168830D+02 -0.0053383
F 5.6216693D+01 -0.0258038
F 2.6307294D+01 -0.0801640
F 1.2948024D+01 -0.1825816
F 6.4445078D+00 -0.2926782
F 3.1334851D+00 -0.3405758
F 1.4695379D+00 -0.2809911
F 6.5277113D-01 -0.1574307
F 2.6165607D-01 -0.0456485
-------------------------------------------------------------------------------------------------------
TERBIUM [XE]6S(2)5D(0)4F(9), 6H
CHARGE = 65.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 0
NUMBER OF OPEN SHELLS 0 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 9
*** FINAL SCF RESULTS ***
E =-11705.457488201
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -1920.6679000 -322.8458300 -73.4852100 -15.4232950 -2.1340722 -0.1848542
S 4.9360640D+10 0.0000040 -0.0000015 0.0000007 0.0000003 0.0000001 0.0000000
S 5.9264583D+09 0.0000138 -0.0000050 0.0000023 0.0000011 0.0000004 0.0000001
S 1.0081574D+09 0.0000430 -0.0000157 0.0000073 0.0000035 0.0000014 0.0000003
S 2.0493014D+08 0.0001171 -0.0000427 0.0000199 0.0000096 0.0000037 0.0000009
S 4.9630464D+07 0.0002836 -0.0001034 0.0000481 0.0000231 0.0000089 0.0000022
S 1.3544932D+07 0.0006467 -0.0002360 0.0001098 0.0000528 0.0000204 0.0000051
S 4.0559339D+06 0.0014029 -0.0005122 0.0002385 0.0001146 0.0000443 0.0000111
S 1.2986886D+06 0.0029710 -0.0010886 0.0005068 0.0002437 0.0000941 0.0000236
S 4.3927233D+05 0.0061276 -0.0022520 0.0010501 0.0005047 0.0001949 0.0000489
S 1.5724531D+05 0.0123258 -0.0045766 0.0021341 0.0010267 0.0003967 0.0000995
S 5.9168630D+04 0.0248437 -0.0093129 0.0043595 0.0020959 0.0008092 0.0002032
S 2.3125261D+04 0.0501374 -0.0193266 0.0090543 0.0043643 0.0016872 0.0004230
S 9.4396358D+03 0.0985156 -0.0391785 0.0185454 0.0089282 0.0034475 0.0008660
S 4.0214097D+03 0.1842781 -0.0795162 0.0378508 0.0183403 0.0070997 0.0017793
S 1.7590605D+03 0.3009742 -0.1456963 0.0715315 0.0346552 0.0133976 0.0033684
S 7.8687046D+02 0.3326395 -0.2081368 0.1050819 0.0518581 0.0201656 0.0050492
S 3.6147966D+02 0.1678883 -0.0628193 0.0317846 0.0147259 0.0055946 0.0014318
S 1.5176439D+02 0.0176505 0.4683488 -0.3783461 -0.2042459 -0.0808322 -0.0204198
S 6.9825610D+01 -0.0016540 0.5897696 -0.6305982 -0.3813188 -0.1554691 -0.0391189
S 2.7831612D+01 0.0007076 0.1138665 0.3869765 0.3649075 0.1644008 0.0415959
S 1.4399732D+01 -0.0004654 -0.0196199 0.8663487 1.0246950 0.4864943 0.1263374
S 5.5394069D+00 0.0002117 0.0068086 0.1268219 -0.5652986 -0.3939456 -0.1084172
S 2.7507356D+00 -0.0001017 -0.0032981 -0.0187478 -0.8798589 -0.7825348 -0.2193676
S 7.6206539D-01 0.0000333 0.0010235 0.0048194 -0.0595204 0.7082261 0.2432701
S 3.4217580D-01 -0.0000165 -0.0004933 -0.0022911 0.0144366 0.6307656 0.4073649
S 5.7736431D-02 0.0000043 0.0001302 0.0005776 -0.0030844 0.0204093 -0.6751971
S 2.4079136D-02 -0.0000021 -0.0000628 -0.0002780 0.0014512 -0.0068895 -0.4998414
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -287.0728100 -62.1902760 -11.6018710 -1.1364290
P 5.2333798D+07 0.0000055 -0.0000027 -0.0000013 -0.0000004
P 7.4572061D+06 0.0000184 -0.0000091 -0.0000043 -0.0000015
P 1.5378049D+06 0.0000542 -0.0000268 -0.0000127 -0.0000044
P 3.9072744D+05 0.0001506 -0.0000746 -0.0000353 -0.0000121
P 1.1548108D+05 0.0004108 -0.0002038 -0.0000964 -0.0000331
P 3.8572565D+04 0.0011248 -0.0005598 -0.0002649 -0.0000910
P 1.4259328D+04 0.0031366 -0.0015676 -0.0007429 -0.0002555
P 5.7400579D+03 0.0088358 -0.0044491 -0.0021110 -0.0007252
P 2.4856897D+03 0.0245159 -0.0124916 -0.0059461 -0.0020474
P 1.1429397D+03 0.0641863 -0.0334332 -0.0159818 -0.0054962
P 5.5253907D+02 0.1468276 -0.0792204 -0.0382091 -0.0131968
P 2.7847833D+02 0.2673206 -0.1516324 -0.0739376 -0.0255072
P 1.4529343D+02 0.3409243 -0.2002323 -0.0987553 -0.0343398
P 7.7649292D+01 0.2504246 -0.0854354 -0.0312161 -0.0097127
P 4.1847251D+01 0.0806830 0.2516301 0.1797902 0.0660839
P 2.2928841D+01 0.0064708 0.5114642 0.4023571 0.1546915
P 1.2598230D+01 0.0006977 0.3184566 0.1622269 0.0472383
P 6.6886655D+00 -0.0003851 0.0598318 -0.4445489 -0.2189631
P 3.4919036D+00 0.0000943 0.0020122 -0.5839877 -0.3377214
P 1.7678640D+00 -0.0000758 0.0006850 -0.1943769 -0.0063830
P 8.1982907D-01 0.0000300 -0.0001595 -0.0119939 0.5019262
P 3.7009424D-01 -0.0000116 0.0000555 -0.0007748 0.5280509
P 1.5285821D-01 0.0000030 -0.0000123 0.0001584 0.1277469
D 3D 4D
BASIS/ORB.ENERGY -47.2282840 -6.1980316
D 1.5348021D+04 0.0000587 -0.0000278
D 3.9866409D+03 0.0004319 -0.0002054
D 1.4205545D+03 0.0024368 -0.0011582
D 5.9617142D+02 0.0110383 -0.0052954
D 2.7748593D+02 0.0394451 -0.0190360
D 1.3768273D+02 0.1109682 -0.0546564
D 7.1297139D+01 0.2339778 -0.1156940
D 3.7819030D+01 0.3453933 -0.1658183
D 2.0482492D+01 0.3132005 -0.1037259
D 1.1127340D+01 0.1406559 0.1527661
D 5.9959803D+00 0.0244629 0.3963308
D 3.2176917D+00 0.0016877 0.3877541
D 1.7116602D+00 0.0001795 0.1875391
D 8.7911028D-01 0.0000762 0.0416875
D 3.7772273D-01 0.0000081 0.0030354
F 4F
BASIS/ORB.ENERGY -0.5060820
F 3.8285976D+02 -0.0006623
F 1.3139572D+02 -0.0057397
F 5.6151133D+01 -0.0272461
F 2.6289163D+01 -0.0833867
F 1.2954128D+01 -0.1846146
F 6.4572824D+00 -0.2851809
F 3.1444537D+00 -0.3274630
F 1.4609985D+00 -0.2829040
F 6.2713883D-01 -0.1810361
F 2.3443126D-01 -0.0678210
-------------------------------------------------------------------------------------------------------
DYSPROSIUM [XE]6S(2)5D(0)4F(10), 5I
CHARGE = 66.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 0
NUMBER OF OPEN SHELLS 0 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 10
*** FINAL SCF RESULTS ***
E =-12153.820544143
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -1986.9660000 -335.4072500 -76.5759490 -16.0461510 -2.1935972 -0.1871304
S 6.7214502D+10 0.0000037 -0.0000014 0.0000006 0.0000003 -0.0000001 0.0000000
S 6.0775684D+09 0.0000160 -0.0000059 0.0000027 0.0000013 -0.0000005 0.0000001
S 9.4489080D+08 0.0000470 -0.0000172 0.0000080 0.0000039 -0.0000015 0.0000004
S 2.0829563D+08 0.0001185 -0.0000434 0.0000202 0.0000098 -0.0000038 0.0000009
S 5.1192202D+07 0.0002976 -0.0001090 0.0000509 0.0000245 -0.0000094 0.0000023
S 1.3811530D+07 0.0006823 -0.0002500 0.0001167 0.0000562 -0.0000216 0.0000054
S 4.1137560D+06 0.0014717 -0.0005397 0.0002519 0.0001213 -0.0000467 0.0000116
S 1.3171498D+06 0.0031126 -0.0011454 0.0005346 0.0002576 -0.0000992 0.0000247
S 4.4333668D+05 0.0064505 -0.0023816 0.0011133 0.0005362 -0.0002065 0.0000513
S 1.5787993D+05 0.0129536 -0.0048317 0.0022589 0.0010891 -0.0004197 0.0001043
S 5.9337899D+04 0.0259214 -0.0097678 0.0045847 0.0022092 -0.0008508 0.0002115
S 2.3240251D+04 0.0519544 -0.0201344 0.0094587 0.0045692 -0.0017620 0.0004375
S 9.4869961D+03 0.1019354 -0.0408154 0.0193775 0.0093517 -0.0036021 0.0008961
S 4.0345400D+03 0.1891457 -0.0822551 0.0392815 0.0190765 -0.0073665 0.0018285
S 1.7670468D+03 0.3037182 -0.1486020 0.0732513 0.0355854 -0.0137237 0.0034169
S 7.9234108D+02 0.3284352 -0.2072382 0.1049935 0.0519472 -0.0201532 0.0049980
S 3.6508060D+02 0.1598558 -0.0513801 0.0251679 0.0113852 -0.0042727 0.0010876
S 1.5518941D+02 0.0159808 0.4760230 -0.3884458 -0.2107363 0.0832385 -0.0208188
S 7.1730390D+01 -0.0013077 0.5805977 -0.6231160 -0.3785023 0.1540491 -0.0384017
S 2.8704884D+01 0.0005249 0.1106779 0.4061107 0.3847647 -0.1730875 0.0434433
S 1.4882839D+01 -0.0003533 -0.0193743 0.8529325 1.0178471 -0.4826114 0.1240075
S 5.8379975D+00 0.0001589 0.0067149 0.1234142 -0.5686331 0.3933431 -0.1067267
S 2.8749545D+00 -0.0000730 -0.0031595 -0.0162689 -0.8843970 0.7838174 -0.2178478
S 7.9567065D-01 0.0000236 0.0009681 0.0041655 -0.0594427 -0.7039295 0.2396972
S 3.5452398D-01 -0.0000115 -0.0004591 -0.0019502 0.0141410 -0.6342414 0.4015254
S 5.7593463D-02 0.0000030 0.0001187 0.0004795 -0.0029636 -0.0197774 -0.7032714
S 2.3811901D-02 -0.0000014 -0.0000576 -0.0002323 0.0014050 0.0067771 -0.4678142
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -297.8516800 -64.7756750 -12.0588220 -1.1602894
P 5.2440248D+07 0.0000059 -0.0000029 -0.0000014 -0.0000005
P 7.4695536D+06 0.0000197 -0.0000098 -0.0000046 -0.0000016
P 1.5413073D+06 0.0000581 -0.0000288 -0.0000137 -0.0000047
P 3.9039757D+05 0.0001616 -0.0000803 -0.0000381 -0.0000130
P 1.1542459D+05 0.0004378 -0.0002180 -0.0001034 -0.0000353
P 3.8636406D+04 0.0011981 -0.0005984 -0.0002840 -0.0000971
P 1.4258544D+04 0.0033409 -0.0016761 -0.0007964 -0.0002725
P 5.7411601D+03 0.0093635 -0.0047338 -0.0022526 -0.0007702
P 2.4860723D+03 0.0259118 -0.0132618 -0.0063298 -0.0021686
P 1.1429163D+03 0.0674208 -0.0352962 -0.0169269 -0.0057947
P 5.5253606D+02 0.1529148 -0.0829875 -0.0401474 -0.0137967
P 2.7840180D+02 0.2743507 -0.1566247 -0.0766725 -0.0263374
P 1.4532206D+02 0.3410209 -0.2004061 -0.0989523 -0.0342124
P 7.7666359D+01 0.2412003 -0.0709554 -0.0226336 -0.0066355
P 4.1830357D+01 0.0729347 0.2765458 0.1986101 0.0729056
P 2.2958915D+01 0.0052251 0.5132365 0.4075870 0.1558482
P 1.2605134D+01 0.0005948 0.2969597 0.1253231 0.0312074
P 6.6942933D+00 -0.0003454 0.0508782 -0.4762067 -0.2339355
P 3.4934723D+00 0.0000761 0.0018726 -0.5659299 -0.3281773
P 1.7632603D+00 -0.0000625 0.0004890 -0.1727190 0.0237566
P 8.1966381D-01 0.0000249 -0.0000917 -0.0094724 0.5136367
P 3.6998079D-01 -0.0000095 0.0000297 -0.0008174 0.5111671
P 1.5250069D-01 0.0000024 -0.0000056 0.0001723 0.1173626
D 3D 4D
BASIS/ORB.ENERGY -49.3277210 -6.4659827
D 1.5533206D+04 0.0000627 -0.0000298
D 4.0077213D+03 0.0004672 -0.0002231
D 1.4191338D+03 0.0026462 -0.0012641
D 5.9580893D+02 0.0118573 -0.0057174
D 2.7757910D+02 0.0420930 -0.0204276
D 1.3768029D+02 0.1172672 -0.0581054
D 7.1305743D+01 0.2430142 -0.1206894
D 3.7813342D+01 0.3506929 -0.1683102
D 2.0476260D+01 0.3042615 -0.0919112
D 1.1125700D+01 0.1287468 0.1758390
D 5.9868311D+00 0.0208335 0.4062141
D 3.2165010D+00 0.0013987 0.3746692
D 1.7146562D+00 0.0001994 0.1727857
D 8.8136054D-01 0.0000704 0.0367126
D 3.7694426D-01 0.0000108 0.0026439
F 4F
BASIS/ORB.ENERGY -0.5074471
F 3.8249412D+02 0.0007445
F 1.3123976D+02 0.0064024
F 5.6119260D+01 0.0298917
F 2.6280782D+01 0.0901251
F 1.2964015D+01 0.1942171
F 6.4603455D+00 0.2908969
F 3.1471031D+00 0.3245215
F 1.4636831D+00 0.2738744
F 6.2963362D-01 0.1729950
F 2.3567072D-01 0.0645683
-------------------------------------------------------------------------------------------------------
HOLMIUM [XE]6S(2)5D(0)4F(11), 4I
CHARGE = 67.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 0
NUMBER OF OPEN SHELLS 0 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 11
*** FINAL SCF RESULTS ***
E =-12612.972427060
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -2054.6366000 -348.2719500 -79.7413760 -16.6828740 -2.2540362 -0.1893934
S 5.7876523D+10 0.0000042 -0.0000016 0.0000007 0.0000004 -0.0000001 0.0000000
S 6.2850111D+09 0.0000156 -0.0000057 0.0000027 0.0000013 -0.0000005 0.0000001
S 1.0452967D+09 0.0000484 -0.0000178 0.0000083 0.0000040 -0.0000015 0.0000004
S 2.0945137D+08 0.0001307 -0.0000481 0.0000225 0.0000109 -0.0000042 0.0000010
S 5.1656671D+07 0.0003079 -0.0001132 0.0000530 0.0000256 -0.0000098 0.0000024
S 1.4119209D+07 0.0007161 -0.0002636 0.0001233 0.0000595 -0.0000229 0.0000056
S 4.1524601D+06 0.0015629 -0.0005756 0.0002694 0.0001300 -0.0000500 0.0000123
S 1.3247094D+06 0.0032638 -0.0012062 0.0005644 0.0002725 -0.0001047 0.0000258
S 4.4802274D+05 0.0067179 -0.0024916 0.0011676 0.0005636 -0.0002166 0.0000534
S 1.5920876D+05 0.0136274 -0.0051060 0.0023932 0.0011563 -0.0004445 0.0001095
S 5.9306917D+04 0.0272895 -0.0103389 0.0048653 0.0023493 -0.0009027 0.0002225
S 2.3231077D+04 0.0539260 -0.0210136 0.0098982 0.0047921 -0.0018432 0.0004537
S 9.5046756D+03 0.1055152 -0.0425508 0.0202609 0.0097984 -0.0037657 0.0009286
S 4.0333879D+03 0.1947974 -0.0853985 0.0409126 0.0199177 -0.0076710 0.0018875
S 1.7684847D+03 0.3060004 -0.1514631 0.0749747 0.0364994 -0.0140474 0.0034674
S 7.9758700D+02 0.3222616 -0.2048867 0.1041130 0.0516858 -0.0199942 0.0049144
S 3.6973108D+02 0.1525314 -0.0409419 0.0190781 0.0081801 -0.0030373 0.0007756
S 1.5906501D+02 0.0147026 0.4817908 -0.3967413 -0.2159370 0.0851945 -0.0211263
S 7.3772579D+01 -0.0010384 0.5731163 -0.6171510 -0.3770550 0.1530284 -0.0378073
S 2.9699605D+01 0.0003784 0.1073688 0.4207132 0.4024672 -0.1802574 0.0448465
S 1.5394413D+01 -0.0002581 -0.0183134 0.8448999 1.0098767 -0.4789566 0.1220047
S 6.0531880D+00 0.0001141 0.0062747 0.1204644 -0.5871213 0.4078294 -0.1095879
S 2.9751088D+00 -0.0000507 -0.0029294 -0.0157196 -0.8722503 0.7682296 -0.2114658
S 8.1915905D-01 0.0000163 0.0008926 0.0040245 -0.0573757 -0.7158837 0.2414019
S 3.6381960D-01 -0.0000080 -0.0004246 -0.0018923 0.0137638 -0.6204867 0.3940769
S 5.9858954D-02 0.0000021 0.0001111 0.0004714 -0.0029267 -0.0195080 -0.6840715
S 2.4686956D-02 -0.0000010 -0.0000536 -0.0002273 0.0013804 0.0066372 -0.4863544
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -308.8457000 -67.4134770 -12.5234220 -1.1840603
P 5.1644258D+07 0.0000064 -0.0000032 -0.0000015 -0.0000005
P 7.5767609D+06 0.0000208 -0.0000104 -0.0000049 -0.0000017
P 1.5408846D+06 0.0000629 -0.0000313 -0.0000149 -0.0000051
P 3.8872284D+05 0.0001725 -0.0000860 -0.0000409 -0.0000139
P 1.1573723D+05 0.0004660 -0.0002328 -0.0001107 -0.0000377
P 3.8629098D+04 0.0012787 -0.0006409 -0.0003050 -0.0001038
P 1.4264854D+04 0.0035481 -0.0017866 -0.0008509 -0.0002898
P 5.7410463D+03 0.0099272 -0.0050386 -0.0024043 -0.0008183
P 2.4864297D+03 0.0273422 -0.0140547 -0.0067251 -0.0022929
P 1.1429128D+03 0.0707748 -0.0372379 -0.0179139 -0.0061055
P 5.5252518D+02 0.1590095 -0.0867862 -0.0421026 -0.0143987
P 2.7835243D+02 0.2812814 -0.1615961 -0.0794126 -0.0271648
P 1.4529153D+02 0.3407032 -0.2000346 -0.0987898 -0.0339650
P 7.7670045D+01 0.2314608 -0.0555256 -0.0134642 -0.0033743
P 4.1832990D+01 0.0658069 0.3009231 0.2176881 0.0797990
P 2.2974308D+01 0.0041755 0.5137356 0.4106412 0.1561061
P 1.2583574D+01 0.0005246 0.2751725 0.0864368 0.0143652
P 6.7000124D+00 -0.0003259 0.0425051 -0.5035943 -0.2467821
P 3.4996619D+00 0.0000709 0.0019844 -0.5453964 -0.3171310
P 1.7641719D+00 -0.0000561 0.0002445 -0.1541211 0.0523166
P 8.1892405D-01 0.0000226 -0.0000009 -0.0076890 0.5243444
P 3.6975839D-01 -0.0000086 -0.0000046 -0.0007738 0.4931037
P 1.5265564D-01 0.0000022 0.0000033 0.0001664 0.1083447
D 3D 4D
BASIS/ORB.ENERGY -51.4664570 -6.7375325
D 1.6015423D+04 0.0000664 -0.0000317
D 4.0094325D+03 0.0005105 -0.0002450
D 1.4167510D+03 0.0028563 -0.0013707
D 5.9601133D+02 0.0127213 -0.0061649
D 2.7754372D+02 0.0448925 -0.0218981
D 1.3769700D+02 0.1236117 -0.0616097
D 7.1309138D+01 0.2521384 -0.1256772
D 3.7808077D+01 0.3548863 -0.1701714
D 2.0478399D+01 0.2948463 -0.0787252
D 1.1112848D+01 0.1177077 0.1980555
D 5.9822558D+00 0.0174400 0.4134097
D 3.2156846D+00 0.0013427 0.3622880
D 1.7131879D+00 0.0001349 0.1587317
D 8.8302399D-01 0.0000951 0.0320142
D 3.7752870D-01 0.0000062 0.0023764
F 4F
BASIS/ORB.ENERGY -0.5060055
F 3.8182905D+02 0.0008353
F 1.3100528D+02 0.0071226
F 5.6068719D+01 0.0326710
F 2.6275594D+01 0.0969716
F 1.2975211D+01 0.2033995
F 6.4614937D+00 0.2959872
F 3.1490364D+00 0.3205140
F 1.4679062D+00 0.2652930
F 6.3169612D-01 0.1659881
F 2.3710188D-01 0.0617090
-------------------------------------------------------------------------------------------------------
ERBIUM [XE]6S(2)5D(0)4F(12), 3H
CHARGE = 68.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 0
NUMBER OF OPEN SHELLS 0 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 12
*** FINAL SCF RESULTS ***
E =-13083.063992565
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -2123.6997000 -361.4461700 -82.9836990 -17.3343580 -2.3157311 -0.1916624
S 6.8154237D+10 0.0000042 -0.0000016 0.0000007 0.0000004 0.0000001 0.0000000
S 6.4947250D+09 0.0000170 -0.0000063 0.0000029 0.0000014 0.0000005 -0.0000001
S 1.0534344D+09 0.0000504 -0.0000186 0.0000087 0.0000042 0.0000016 -0.0000004
S 2.1973865D+08 0.0001344 -0.0000497 0.0000233 0.0000113 0.0000043 -0.0000011
S 5.2529925D+07 0.0003335 -0.0001232 0.0000578 0.0000279 0.0000107 -0.0000026
S 1.4149958D+07 0.0007491 -0.0002769 0.0001298 0.0000628 0.0000241 -0.0000059
S 4.2523312D+06 0.0016122 -0.0005965 0.0002798 0.0001353 0.0000519 -0.0000127
S 1.3455095D+06 0.0034633 -0.0012855 0.0006030 0.0002917 0.0001118 -0.0000273
S 4.4930791D+05 0.0070847 -0.0026401 0.0012401 0.0005998 0.0002299 -0.0000562
S 1.5971536D+05 0.0142495 -0.0053634 0.0025201 0.0012200 0.0004679 -0.0001142
S 5.9453997D+04 0.0285330 -0.0108697 0.0051274 0.0024809 0.0009511 -0.0002324
S 2.3261386D+04 0.0561435 -0.0219924 0.0103880 0.0050390 0.0019338 -0.0004719
S 9.5019423D+03 0.1095486 -0.0445163 0.0212524 0.0103005 0.0039500 -0.0009657
S 4.0261089D+03 0.2001442 -0.0884286 0.0425128 0.0207392 0.0079700 -0.0019440
S 1.7690924D+03 0.3084454 -0.1546073 0.0768014 0.0374826 0.0143946 -0.0035228
S 7.9938698D+02 0.3179871 -0.2032029 0.1036785 0.0515908 0.0199170 -0.0048517
S 3.7018641D+02 0.1436534 -0.0281198 0.0111734 0.0041050 0.0014391 -0.0003813
S 1.6256866D+02 0.0123298 0.4875147 -0.4045939 -0.2211658 -0.0871009 0.0214185
S 7.5868112D+01 -0.0003620 0.5632612 -0.6105031 -0.3745905 -0.1518050 0.0371684
S 3.0977104D+01 -0.0000012 0.1048627 0.4246129 0.4067450 0.1818342 -0.0448250
S 1.6025216D+01 -0.0000153 -0.0168342 0.8438360 1.0136999 0.4798209 -0.1211626
S 6.3763779D+00 0.0000003 0.0057449 0.1207507 -0.5793040 -0.4004875 0.1065849
S 3.1168067D+00 0.0000048 -0.0026304 -0.0145291 -0.8826374 -0.7728867 0.2105502
S 8.5401130D-01 -0.0000016 0.0007925 0.0037204 -0.0585254 0.7074681 -0.2350443
S 3.7820352D-01 0.0000007 -0.0003746 -0.0017400 0.0140581 0.6261364 -0.3922633
S 6.0993770D-02 -0.0000002 0.0000967 0.0004267 -0.0029536 0.0199598 0.6869902
S 2.4968154D-02 0.0000001 -0.0000467 -0.0002059 0.0013961 -0.0068776 0.4808710
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -320.0568100 -70.1047490 -12.9962550 -1.2080184
P 5.3962859D+07 0.0000067 -0.0000033 -0.0000016 -0.0000005
P 7.6891130D+06 0.0000221 -0.0000110 -0.0000053 -0.0000018
P 1.5832796D+06 0.0000651 -0.0000325 -0.0000155 -0.0000052
P 4.0139694D+05 0.0001802 -0.0000901 -0.0000429 -0.0000145
P 1.1818708D+05 0.0004912 -0.0002462 -0.0001173 -0.0000397
P 3.9214589D+04 0.0013461 -0.0006769 -0.0003229 -0.0001094
P 1.4420880D+04 0.0037322 -0.0018862 -0.0009004 -0.0003052
P 5.7870444D+03 0.0104519 -0.0053244 -0.0025472 -0.0008633
P 2.4958116D+03 0.0288246 -0.0148805 -0.0071370 -0.0024216
P 1.1438780D+03 0.0743722 -0.0393158 -0.0189696 -0.0064394
P 5.5176959D+02 0.1657926 -0.0910196 -0.0442751 -0.0150675
P 2.7774049D+02 0.2883023 -0.1666170 -0.0821868 -0.0280132
P 1.4504343D+02 0.3393552 -0.1988608 -0.0981555 -0.0335323
P 7.7627461D+01 0.2210165 -0.0385445 -0.0033078 0.0001467
P 4.1891579D+01 0.0591420 0.3209595 0.2341795 0.0858422
P 2.3200157D+01 0.0033863 0.5040627 0.4041579 0.1525431
P 1.2837524D+01 0.0005091 0.2593131 0.0675833 0.0070336
P 6.9988955D+00 -0.0003203 0.0403694 -0.4848500 -0.2367397
P 3.7391982D+00 0.0000682 0.0026655 -0.5388181 -0.3089572
P 1.9277859D+00 -0.0000544 0.0000942 -0.1717702 0.0156170
P 9.1250304D-01 0.0000206 0.0000784 -0.0107877 0.4843262
P 4.1494170D-01 -0.0000075 -0.0000327 -0.0008427 0.5249274
P 1.7231357D-01 0.0000019 0.0000104 0.0001530 0.1396918
D 3D 4D
BASIS/ORB.ENERGY -53.6450410 -7.0130821
D 1.6417391D+04 0.0000674 -0.0000323
D 4.2431585D+03 0.0004913 -0.0002367
D 1.5042434D+03 0.0027678 -0.0013340
D 6.2451900D+02 0.0127807 -0.0062176
D 2.8525007D+02 0.0468925 -0.0229863
D 1.3883011D+02 0.1320444 -0.0661203
D 7.0914605D+01 0.2660362 -0.1331397
D 3.7410418D+01 0.3600377 -0.1715940
D 2.0252880D+01 0.2818003 -0.0611840
D 1.0984365D+01 0.1046809 0.2268499
D 5.8503062D+00 0.0141199 0.4319685
D 3.0768316D+00 0.0009605 0.3518860
D 1.5694702D+00 0.0001821 0.1332568
D 7.2945606D-01 0.0000579 0.0182403
D 2.1192635D-01 0.0000050 0.0005347
F 4F
BASIS/ORB.ENERGY -0.5022401
F 3.8116322D+02 -0.0009338
F 1.3081426D+02 -0.0078892
F 5.6032337D+01 -0.0355740
F 2.6274195D+01 -0.1039754
F 1.2979990D+01 -0.2123685
F 6.4604670D+00 -0.2999274
F 3.1503517D+00 -0.3166355
F 1.4689142D+00 -0.2570714
F 6.3280707D-01 -0.1595331
F 2.3624462D-01 -0.0591904
-------------------------------------------------------------------------------------------------------
THULIUM [XE]6S(2)5D(0)4F(13), 2F
CHARGE = 69.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 0
NUMBER OF OPEN SHELLS 0 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 13
*** FINAL SCF RESULTS ***
E =-13564.306186169
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -2194.1707000 -374.9306300 -86.2987720 -17.9963420 -2.3771509 -0.1938784
S 6.9527140D+10 0.0000044 -0.0000016 0.0000008 0.0000004 0.0000001 0.0000000
S 6.9235429D+09 0.0000174 -0.0000065 0.0000030 0.0000015 0.0000006 -0.0000001
S 1.0786059D+09 0.0000550 -0.0000204 0.0000096 0.0000047 0.0000018 -0.0000004
S 2.1464164D+08 0.0001458 -0.0000541 0.0000254 0.0000123 0.0000047 -0.0000011
S 5.2986807D+07 0.0003414 -0.0001267 0.0000595 0.0000288 0.0000110 -0.0000027
S 1.4544765D+07 0.0007861 -0.0002918 0.0001371 0.0000664 0.0000254 -0.0000062
S 4.2788435D+06 0.0017223 -0.0006400 0.0003009 0.0001458 0.0000557 -0.0000135
S 1.3499876D+06 0.0036276 -0.0013525 0.0006358 0.0003081 0.0001179 -0.0000285
S 4.5157974D+05 0.0074548 -0.0027910 0.0013141 0.0006367 0.0002435 -0.0000590
S 1.5981914D+05 0.0149517 -0.0056545 0.0026629 0.0012915 0.0004941 -0.0001196
S 5.9606978D+04 0.0297218 -0.0113825 0.0053832 0.0026093 0.0009980 -0.0002417
S 2.3271552D+04 0.0586467 -0.0231038 0.0109379 0.0053162 0.0020351 -0.0004923
S 9.4970149D+03 0.1130394 -0.0462626 0.0221568 0.0107575 0.0041160 -0.0009975
S 4.0357864D+03 0.2046361 -0.0911491 0.0439269 0.0214788 0.0082329 -0.0019910
S 1.7716584D+03 0.3122636 -0.1582563 0.0789875 0.0386141 0.0147991 -0.0035901
S 8.0071134D+02 0.3124155 -0.2011163 0.1027279 0.0513006 0.0197487 -0.0047696
S 3.7228123D+02 0.1351279 -0.0139362 0.0030029 -0.0002950 -0.0002504 0.0000330
S 1.6541548D+02 0.0109689 0.4953536 -0.4171692 -0.2287456 -0.0899875 0.0219310
S 7.7559435D+01 -0.0002063 0.5533025 -0.5975874 -0.3691351 -0.1492117 0.0362296
S 3.1407479D+01 -0.0000661 0.1005324 0.4623154 0.4506297 0.2010453 -0.0492216
S 1.6330112D+01 0.0000221 -0.0176471 0.8170635 0.9827809 0.4654818 -0.1164652
S 6.5157128D+00 -0.0000149 0.0060326 0.1122830 -0.6242215 -0.4323235 0.1137013
S 3.1840936D+00 0.0000117 -0.0027625 -0.0136307 -0.8494644 -0.7451687 0.2016511
S 8.8247619D-01 -0.0000038 0.0008342 0.0034936 -0.0538923 0.7210374 -0.2384187
S 3.8709567D-01 0.0000017 -0.0003892 -0.0016125 0.0124609 0.6149095 -0.3834994
S 6.2378669D-02 -0.0000005 0.0001017 0.0004002 -0.0026536 0.0189570 0.6815732
S 2.5653829D-02 0.0000002 -0.0000493 -0.0001940 0.0012592 -0.0065245 0.4840897
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -331.4813700 -72.8442750 -13.4729560 -1.2310624
P 5.4105389D+07 0.0000071 -0.0000036 -0.0000017 -0.0000006
P 7.6992702D+06 0.0000237 -0.0000119 -0.0000057 -0.0000019
P 1.5870519D+06 0.0000694 -0.0000348 -0.0000166 -0.0000056
P 4.0229735D+05 0.0001923 -0.0000965 -0.0000461 -0.0000155
P 1.1819372D+05 0.0005240 -0.0002635 -0.0001258 -0.0000424
P 3.9241105D+04 0.0014293 -0.0007212 -0.0003448 -0.0001162
P 1.4433194D+04 0.0039618 -0.0020093 -0.0009612 -0.0003242
P 5.7871832D+03 0.0110576 -0.0056541 -0.0027114 -0.0009147
P 2.4965258D+03 0.0303630 -0.0157404 -0.0075664 -0.0025549
P 1.1438901D+03 0.0779249 -0.0413918 -0.0200258 -0.0067670
P 5.5166947D+02 0.1720978 -0.0950032 -0.0463302 -0.0156913
P 2.7768866D+02 0.2944954 -0.1711902 -0.0847306 -0.0287552
P 1.4509849D+02 0.3377793 -0.1971462 -0.0971910 -0.0330098
P 7.7601940D+01 0.2116657 -0.0216130 0.0070716 0.0037929
P 4.1855518D+01 0.0526167 0.3448093 0.2537116 0.0928194
P 2.3206092D+01 0.0028721 0.4985117 0.4008367 0.1502829
P 1.2842759D+01 0.0002860 0.2394030 0.0292885 -0.0093313
P 7.0046016D+00 -0.0001949 0.0341954 -0.5069015 -0.2471642
P 3.7467982D+00 0.0000042 0.0024457 -0.5188077 -0.2978259
P 1.9334966D+00 -0.0000202 0.0000157 -0.1545467 0.0397426
P 9.1673759D-01 0.0000065 0.0000995 -0.0091861 0.4912820
P 4.1782262D-01 -0.0000020 -0.0000399 -0.0007727 0.5116354
P 1.7376625D-01 0.0000005 0.0000122 0.0001395 0.1328443
D 3D 4D
BASIS/ORB.ENERGY -55.8578300 -7.2885220
D 1.6617409D+04 0.0000718 -0.0000346
D 4.2816678D+03 0.0005225 -0.0002526
D 1.5144344D+03 0.0029541 -0.0014302
D 6.2637186D+02 0.0136682 -0.0066751
D 2.8542760D+02 0.0499020 -0.0245860
D 1.3881170D+02 0.1389473 -0.0698954
D 7.0874392D+01 0.2752269 -0.1382343
D 3.7377733D+01 0.3625099 -0.1716877
D 2.0252334D+01 0.2702334 -0.0462499
D 1.1019065D+01 0.0952039 0.2451512
D 5.8625400D+00 0.0123110 0.4372795
D 3.0653484D+00 0.0008150 0.3408880
D 1.5440675D+00 0.0002079 0.1196435
D 7.2768718D-01 0.0000369 0.0137534
D 3.8004566D-01 0.0000130 0.0012039
F 4F
BASIS/ORB.ENERGY -0.5020701
F 3.7973766D+02 -0.0010478
F 1.3035791D+02 -0.0087344
F 5.5982592D+01 -0.0385724
F 2.6281061D+01 -0.1111073
F 1.2984346D+01 -0.2210285
F 6.4587573D+00 -0.3033077
F 3.1526147D+00 -0.3120770
F 1.4724500D+00 -0.2491082
F 6.3595283D-01 -0.1528909
F 2.3902390D-01 -0.0569822
-------------------------------------------------------------------------------------------------------
YTTERBIUM [XE]6S(2)5D(0)4F(14), 1S
CHARGE = 70.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 1
NUMBER OF OPEN SHELLS 0 0 0 0
OPEN SHELL OCCUPATION NUMBER 0 0 0 0
*** FINAL SCF RESULTS ***
E =-14056.882464022
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -2266.0687000 -388.7295300 -89.6861660 -18.6674040 -2.4377243 -0.1960545
S 7.1671917D+10 0.0000047 -0.0000017 0.0000008 0.0000004 0.0000002 0.0000000
S 6.8528417D+09 0.0000188 -0.0000070 0.0000033 0.0000016 0.0000006 -0.0000001
S 1.1061794D+09 0.0000558 -0.0000208 0.0000098 0.0000048 0.0000018 -0.0000004
S 2.2963152D+08 0.0001483 -0.0000553 0.0000261 0.0000126 0.0000048 -0.0000012
S 5.5103176D+07 0.0003616 -0.0001348 0.0000635 0.0000308 0.0000118 -0.0000028
S 1.4844859D+07 0.0008285 -0.0003090 0.0001455 0.0000706 0.0000269 -0.0000065
S 4.3300353D+06 0.0018155 -0.0006777 0.0003193 0.0001549 0.0000591 -0.0000142
S 1.3622927D+06 0.0038027 -0.0014240 0.0006710 0.0003257 0.0001243 -0.0000298
S 4.5512954D+05 0.0078208 -0.0029420 0.0013882 0.0006737 0.0002570 -0.0000617
S 1.6028405D+05 0.0157226 -0.0059734 0.0028198 0.0013699 0.0005228 -0.0001255
S 5.9517787D+04 0.0311898 -0.0120130 0.0056938 0.0027647 0.0010547 -0.0002534
S 2.3205185D+04 0.0610612 -0.0241852 0.0114816 0.0055898 0.0021344 -0.0005121
S 9.4862964D+03 0.1167757 -0.0481702 0.0231237 0.0112482 0.0042925 -0.0010317
S 4.0347972D+03 0.2093711 -0.0939541 0.0454424 0.0222594 0.0085110 -0.0020413
S 1.7768299D+03 0.3132768 -0.1607199 0.0804426 0.0394098 0.0150646 -0.0036243
S 8.0629235D+02 0.3070363 -0.1977545 0.1014274 0.0507519 0.0194927 -0.0046686
S 3.7530396D+02 0.1284376 -0.0041984 -0.0035719 -0.0037501 -0.0016002 0.0003571
S 1.7009758D+02 0.0094732 0.4955776 -0.4187375 -0.2303403 -0.0903930 0.0218465
S 8.0217510D+01 0.0002394 0.5470838 -0.5962181 -0.3694265 -0.1490329 0.0358900
S 3.3235814D+01 -0.0003020 0.0998510 0.4430861 0.4307726 0.1915752 -0.0465149
S 1.7206244D+01 0.0001664 -0.0151171 0.8335879 1.0028499 0.4731165 -0.1172484
S 6.8859131D+00 -0.0000810 0.0050670 0.1183673 -0.5948668 -0.4110173 0.1069372
S 3.3580384D+00 0.0000425 -0.0022831 -0.0139550 -0.8733133 -0.7567972 0.2029014
S 9.1181315D-01 -0.0000134 0.0006704 0.0035427 -0.0570593 0.7172613 -0.2352054
S 3.9903684D-01 0.0000062 -0.0003132 -0.0016425 0.0137610 0.6134338 -0.3785756
S 6.3049721D-02 -0.0000016 0.0000807 0.0004025 -0.0029081 0.0184312 0.6959891
S 2.5566065D-02 0.0000008 -0.0000390 -0.0001946 0.0013782 -0.0063261 0.4679346
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -343.1188200 -75.6304060 -13.9519420 -1.2527622
P 5.4522375D+07 0.0000076 -0.0000038 -0.0000018 -0.0000006
P 7.7564022D+06 0.0000252 -0.0000127 -0.0000061 -0.0000020
P 1.5914503D+06 0.0000743 -0.0000373 -0.0000178 -0.0000060
P 4.0199082D+05 0.0002052 -0.0001033 -0.0000494 -0.0000166
P 1.1840033D+05 0.0005565 -0.0002807 -0.0001343 -0.0000450
P 3.9288989D+04 0.0015201 -0.0007695 -0.0003686 -0.0001237
P 1.4434444D+04 0.0042022 -0.0021385 -0.0010251 -0.0003440
P 5.7896417D+03 0.0116766 -0.0059927 -0.0028798 -0.0009667
P 2.4978170D+03 0.0319629 -0.0166372 -0.0080147 -0.0026922
P 1.1436688D+03 0.0816320 -0.0435683 -0.0211296 -0.0071052
P 5.5153591D+02 0.1782898 -0.0989491 -0.0483763 -0.0162990
P 2.7768476D+02 0.3007287 -0.1758045 -0.0872676 -0.0294787
P 1.4498333D+02 0.3361353 -0.1949917 -0.0959788 -0.0323851
P 7.7528112D+01 0.2014290 -0.0032859 0.0185438 0.0077758
P 4.1794548D+01 0.0469497 0.3680963 0.2729436 0.0996442
P 2.3212546D+01 0.0021383 0.4886964 0.3940934 0.1465764
P 1.2922397D+01 0.0003172 0.2203050 -0.0081142 -0.0248075
P 7.0191983D+00 -0.0002249 0.0308632 -0.5257252 -0.2568381
P 3.7516719D+00 0.0000284 0.0015258 -0.4999586 -0.2852881
P 1.9301856D+00 -0.0000299 0.0002848 -0.1378703 0.0623134
P 9.2262189D-01 0.0000112 -0.0000251 -0.0075346 0.4946682
P 4.2161742D-01 -0.0000039 0.0000086 -0.0007899 0.5003459
P 1.7537191D-01 0.0000009 -0.0000002 0.0001435 0.1273297
D 3D 4D
BASIS/ORB.ENERGY -58.1026550 -7.5622322
D 1.8187932D+04 0.0000653 -0.0000315
D 4.6937060D+03 0.0004965 -0.0002408
D 1.5745195D+03 0.0030959 -0.0015043
D 6.3046752D+02 0.0147855 -0.0072487
D 2.8453395D+02 0.0533919 -0.0264222
D 1.3857521D+02 0.1456631 -0.0736181
D 7.0877663D+01 0.2835102 -0.1427357
D 3.7391735D+01 0.3642756 -0.1714365
D 2.0235405D+01 0.2599438 -0.0296759
D 1.0979157D+01 0.0858883 0.2654354
D 5.8495286D+00 0.0101726 0.4381655
D 3.0566918D+00 0.0008431 0.3270260
D 1.5229958D+00 0.0001670 0.1091691
D 6.5156983D-01 0.0000547 0.0110874
D 8.5728077D-02 0.0000018 0.0001275
F 4F
BASIS/ORB.ENERGY -0.5061899
F 9.3647925D+02 -0.0001883
F 2.3616785D+02 -0.0030612
F 8.8823830D+01 -0.0200904
F 3.8899260D+01 -0.0740193
F 1.8234384D+01 -0.1834065
F 8.7416685D+00 -0.2984601
F 4.0993797D+00 -0.3410314
F 1.8355451D+00 -0.2866114
F 7.5881066D-01 -0.1793203
F 2.7270801D-01 -0.0689486
-------------------------------------------------------------------------------------------------------
LUTECIUM [XE]6S(2)5D(1)4F(14), 2D
CHARGE = 71.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 1
NUMBER OF OPEN SHELLS 0 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 0 1 0
*** FINAL SCF RESULTS ***
E =-14560.876057985
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -2339.7104000 -403.1665400 -93.4968140 -19.6892710 -2.6990209 -0.2212884
S 6.7013119D+10 0.0000051 -0.0000019 0.0000009 0.0000004 -0.0000002 0.0000000
S 7.2167178D+09 0.0000189 -0.0000071 0.0000033 0.0000016 -0.0000006 0.0000002
S 1.1715292D+09 0.0000583 -0.0000218 0.0000103 0.0000050 -0.0000019 0.0000005
S 2.3523312D+08 0.0001577 -0.0000591 0.0000279 0.0000136 -0.0000053 0.0000014
S 5.5877724D+07 0.0003825 -0.0001432 0.0000676 0.0000329 -0.0000128 0.0000033
S 1.4949778D+07 0.0008772 -0.0003286 0.0001551 0.0000755 -0.0000293 0.0000076
S 4.3630170D+06 0.0019018 -0.0007131 0.0003367 0.0001639 -0.0000636 0.0000165
S 1.3753405D+06 0.0039949 -0.0015027 0.0007095 0.0003454 -0.0001342 0.0000348
S 4.5654052D+05 0.0082471 -0.0031171 0.0014740 0.0007174 -0.0002787 0.0000724
S 1.6043537D+05 0.0164542 -0.0062815 0.0029717 0.0014478 -0.0005626 0.0001460
S 5.9637104D+04 0.0324880 -0.0125803 0.0059763 0.0029103 -0.0011304 0.0002936
S 2.3233144D+04 0.0635719 -0.0253232 0.0120498 0.0058840 -0.0022877 0.0005938
S 9.4740409D+03 0.1209216 -0.0502461 0.0241857 0.0117990 -0.0045846 0.0011910
S 4.0327313D+03 0.2138696 -0.0967788 0.0469376 0.0230679 -0.0089825 0.0023311
S 1.7797539D+03 0.3152734 -0.1635249 0.0821645 0.0403697 -0.0157106 0.0040836
S 8.0787768D+02 0.3023321 -0.1953703 0.1003796 0.0504409 -0.0197404 0.0051224
S 3.7492607D+02 0.1204765 0.0118700 -0.0136806 -0.0092261 0.0038277 -0.0009876
S 1.7216227D+02 0.0075023 0.5044887 -0.4321178 -0.2388498 0.0954559 -0.0249019
S 8.1759054D+01 0.0006427 0.5328907 -0.5811365 -0.3630577 0.1495102 -0.0390680
S 3.4046202D+01 -0.0005157 0.0952358 0.4674130 0.4600643 -0.2093811 0.0553969
S 1.7673598D+01 0.0002981 -0.0146720 0.8170867 0.9848103 -0.4733789 0.1265645
S 7.0840926D+00 -0.0001426 0.0050065 0.1149692 -0.6177934 0.4342762 -0.1215094
S 3.4795073D+00 0.0000735 -0.0023332 -0.0144446 -0.8547540 0.7698560 -0.2278067
S 9.9316525D-01 -0.0000245 0.0007287 0.0038702 -0.0571479 -0.7064890 0.2630686
S 4.4583214D-01 0.0000116 -0.0003435 -0.0018085 0.0131822 -0.6383991 0.4087380
S 7.7213035D-02 -0.0000030 0.0000872 0.0004360 -0.0026920 -0.0224235 -0.6913818
S 3.0533522D-02 0.0000014 -0.0000401 -0.0002001 0.0012044 0.0069976 -0.4912698
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -355.2852100 -78.8116270 -14.7653610 -1.4363369
P 5.5602773D+07 0.0000081 -0.0000041 -0.0000019 -0.0000007
P 7.7657459D+06 0.0000271 -0.0000136 -0.0000065 -0.0000023
P 1.5895843D+06 0.0000794 -0.0000400 -0.0000192 -0.0000066
P 4.0181095D+05 0.0002186 -0.0001103 -0.0000530 -0.0000183
P 1.1860334D+05 0.0005911 -0.0002991 -0.0001436 -0.0000495
P 3.9300000D+04 0.0016178 -0.0008216 -0.0003950 -0.0001363
P 1.4430354D+04 0.0044489 -0.0022717 -0.0010929 -0.0003772
P 5.7931246D+03 0.0123286 -0.0063496 -0.0030632 -0.0010576
P 2.4978215D+03 0.0336297 -0.0175752 -0.0084993 -0.0029362
P 1.1437173D+03 0.0853550 -0.0457625 -0.0222876 -0.0077097
P 5.5139771D+02 0.1846254 -0.1030102 -0.0505732 -0.0175250
P 2.7775014D+02 0.3061693 -0.1799120 -0.0897325 -0.0311900
P 1.4503033D+02 0.3339410 -0.1922122 -0.0945203 -0.0327554
P 7.7447456D+01 0.1918674 0.0155381 0.0304712 0.0123265
P 4.1750155D+01 0.0413832 0.3894856 0.2920836 0.1101100
P 2.3226948D+01 0.0018459 0.4786942 0.3857347 0.1471518
P 1.2936387D+01 0.0001456 0.2027366 -0.0452374 -0.0419622
P 7.0260649D+00 -0.0001347 0.0261195 -0.5460101 -0.2776896
P 3.7445047D+00 -0.0000153 0.0014643 -0.4822376 -0.2855291
P 1.8991908D+00 -0.0000062 0.0001518 -0.1179453 0.1086467
P 9.1463474D-01 0.0000018 0.0000044 -0.0042649 0.5364111
P 4.2267369D-01 -0.0000002 -0.0000058 -0.0009455 0.4616558
P 1.7333636D-01 0.0000001 0.0000025 0.0002074 0.0932713
D 3D 4D 5D
BASIS/ORB.ENERGY -60.7226650 -8.1475931 -0.1871820
D 1.6241493D+04 0.0000852 -0.0000414 0.0000075
D 4.2789882D+03 0.0006039 -0.0002955 0.0000550
D 1.5245971D+03 0.0033232 -0.0016240 0.0002953
D 6.4085771D+02 0.0146793 -0.0072575 0.0013510
D 2.9556552D+02 0.0525668 -0.0261618 0.0047763
D 1.4352658D+02 0.1484782 -0.0756438 0.0141333
D 7.1896175D+01 0.3011086 -0.1523893 0.0278038
D 3.6657075D+01 0.3884762 -0.1808164 0.0338000
D 1.8884237D+01 0.2499433 0.0209112 -0.0110891
D 9.5104568D+00 0.0590224 0.3860507 -0.0813242
D 4.6208226D+00 0.0031479 0.4872880 -0.1108898
D 2.1120086D+00 0.0005732 0.2233572 0.0313446
D 7.5168436D-01 -0.0000027 0.0212526 0.3196606
D 2.5140270D-01 0.0000219 -0.0013991 0.5155096
D 7.5471915D-02 -0.0000063 0.0004610 0.3965297
F 4F
BASIS/ORB.ENERGY -0.8187475
F 1.5731113D+03 -0.0000910
F 2.9592915D+02 -0.0021717
F 1.0834588D+02 -0.0153078
F 4.7088440D+01 -0.0617284
F 2.1825954D+01 -0.1658741
F 1.0480024D+01 -0.2878062
F 4.9886532D+00 -0.3424209
F 2.3047615D+00 -0.2963283
F 9.9952257D-01 -0.1869062
F 3.8102157D-01 -0.0690409
-------------------------------------------------------------------------------------------------------
HAFNIUM [XE]4F(14)6S(2)5D(2), 3F
CHARGE = 72.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 1
NUMBER OF OPEN SHELLS 0 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 0 2 0
*** FINAL SCF RESULTS ***
E =-15076.250511600
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -2414.8412000 -417.9527400 -97.4121000 -20.7404970 -2.9433191 -0.2362307
S 8.7704213D+10 0.0000048 -0.0000018 0.0000009 0.0000004 -0.0000002 0.0000000
S 7.7970269D+09 0.0000203 -0.0000077 0.0000036 0.0000018 -0.0000007 0.0000002
S 1.1833914D+09 0.0000627 -0.0000236 0.0000112 0.0000054 -0.0000022 0.0000006
S 2.3839233D+08 0.0001643 -0.0000618 0.0000292 0.0000143 -0.0000056 0.0000015
S 5.7504405D+07 0.0003978 -0.0001496 0.0000708 0.0000345 -0.0000136 0.0000037
S 1.5279318D+07 0.0009221 -0.0003469 0.0001641 0.0000801 -0.0000316 0.0000085
S 4.4241047D+06 0.0020065 -0.0007558 0.0003576 0.0001746 -0.0000690 0.0000185
S 1.3815280D+06 0.0042201 -0.0015946 0.0007545 0.0003684 -0.0001456 0.0000391
S 4.5812199D+05 0.0086272 -0.0032762 0.0015524 0.0007580 -0.0002994 0.0000805
S 1.6102325D+05 0.0172391 -0.0066127 0.0031351 0.0015321 -0.0006055 0.0001627
S 5.9644584D+04 0.0339572 -0.0132214 0.0062942 0.0030749 -0.0012148 0.0003265
S 2.3252256D+04 0.0658814 -0.0263927 0.0125889 0.0061658 -0.0024380 0.0006551
S 9.4813012D+03 0.1249614 -0.0523058 0.0252372 0.0123540 -0.0048825 0.0013127
S 4.0309921D+03 0.2188864 -0.0998615 0.0485815 0.0239486 -0.0094832 0.0025482
S 1.7813455D+03 0.3167312 -0.1661416 0.0837526 0.0413081 -0.0163542 0.0043984
S 8.1014078D+02 0.2967510 -0.1919352 0.0988549 0.0498161 -0.0198224 0.0053286
S 3.7525819D+02 0.1132778 0.0271458 -0.0238249 -0.0145859 0.0060359 -0.0016273
S 1.7453191D+02 0.0058120 0.5116623 -0.4430410 -0.2465653 0.1003595 -0.0270860
S 8.3439875D+01 0.0010077 0.5191318 -0.5684144 -0.3570357 0.1496522 -0.0405456
S 3.5198825D+01 -0.0007138 0.0911034 0.4801761 0.4732179 -0.2191922 0.0602307
S 1.8293630D+01 0.0004215 -0.0134412 0.8074093 0.9835137 -0.4827293 0.1336126
S 7.4872863D+00 -0.0002015 0.0046148 0.1152849 -0.6010505 0.4305731 -0.1246138
S 3.6780189D+00 0.0001007 -0.0021229 -0.0131238 -0.8743852 0.8038874 -0.2488925
S 1.0597761D+00 -0.0000342 0.0006744 0.0036225 -0.0612681 -0.7154448 0.2868660
S 4.8417790D-01 0.0000167 -0.0003249 -0.0017373 0.0146644 -0.6387569 0.4143144
S 9.0249496D-02 -0.0000043 0.0000829 0.0004196 -0.0030021 -0.0242258 -0.6533012
S 3.5111885D-02 0.0000019 -0.0000366 -0.0001849 0.0012858 0.0069594 -0.5389458
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -367.6887700 -82.0689410 -15.5978640 -1.6023257
P 5.4404988D+07 0.0000087 -0.0000044 -0.0000021 -0.0000007
P 7.7488644D+06 0.0000288 -0.0000146 -0.0000070 -0.0000025
P 1.5931436D+06 0.0000844 -0.0000426 -0.0000205 -0.0000073
P 4.0358704D+05 0.0002323 -0.0001176 -0.0000567 -0.0000200
P 1.1875463D+05 0.0006287 -0.0003190 -0.0001538 -0.0000544
P 3.9432452D+04 0.0017057 -0.0008689 -0.0004194 -0.0001483
P 1.4502016D+04 0.0046880 -0.0024013 -0.0011601 -0.0004102
P 5.8122978D+03 0.0129834 -0.0067103 -0.0032502 -0.0011504
P 2.5023327D+03 0.0353314 -0.0185345 -0.0090023 -0.0031864
P 1.1441524D+03 0.0892445 -0.0480685 -0.0235112 -0.0083396
P 5.5091456D+02 0.1915510 -0.1074154 -0.0529905 -0.0188127
P 2.7695575D+02 0.3130464 -0.1849498 -0.0926691 -0.0330488
P 1.4449133D+02 0.3301528 -0.1877427 -0.0922286 -0.0326433
P 7.7304950D+01 0.1808615 0.0353374 0.0433699 0.0173130
P 4.1691019D+01 0.0367814 0.4120824 0.3122562 0.1214351
P 2.3084638D+01 0.0012962 0.4711973 0.3789742 0.1469084
P 1.2784288D+01 0.0001891 0.1810119 -0.1004651 -0.0673852
P 6.8898813D+00 -0.0001818 0.0209038 -0.5690756 -0.3037737
P 3.7023937D+00 0.0000228 0.0009351 -0.4428081 -0.2675505
P 1.9057350D+00 -0.0000233 0.0002334 -0.1001077 0.1382895
P 9.6136763D-01 0.0000105 -0.0000595 -0.0032732 0.5303901
P 4.5938150D-01 -0.0000033 0.0000147 -0.0009896 0.4484480
P 1.9184705D-01 0.0000008 -0.0000034 0.0002026 0.0945570
D 3D 4D 5D
BASIS/ORB.ENERGY -63.4023030 -8.7437577 -0.2625143
D 1.4778667D+04 0.0001053 -0.0000516 0.0000109
D 4.0909068D+03 0.0006659 -0.0003282 0.0000706
D 1.5291219D+03 0.0034530 -0.0017002 0.0003579
D 6.4578378D+02 0.0155869 -0.0077638 0.0016697
D 2.9552552D+02 0.0560539 -0.0281319 0.0059503
D 1.4339328D+02 0.1552037 -0.0797154 0.0172153
D 7.2045069D+01 0.3077354 -0.1567309 0.0331172
D 3.6826605D+01 0.3874187 -0.1791665 0.0385496
D 1.8954163D+01 0.2396024 0.0399306 -0.0175780
D 9.4983091D+00 0.0528442 0.4065213 -0.0999353
D 4.6160122D+00 0.0024808 0.4766927 -0.1250416
D 2.1348639D+00 0.0005506 0.2017948 0.0499559
D 7.9574421D-01 -0.0000258 0.0181827 0.3641307
D 2.8636074D-01 0.0000259 -0.0010305 0.5132639
D 9.3422636D-02 -0.0000083 0.0003568 0.3185836
F 4F
BASIS/ORB.ENERGY -1.1351790
F 9.2286221D+02 -0.0001699
F 3.2238834D+02 -0.0016554
F 1.3097201D+02 -0.0109413
F 5.8432577D+01 -0.0471050
F 2.7266952D+01 -0.1370828
F 1.3239044D+01 -0.2615937
F 6.4122373D+00 -0.3415237
F 2.9886790D+00 -0.3242041
F 1.2933181D+00 -0.2106655
F 4.9178595D-01 -0.0734901
-------------------------------------------------------------------------------------------------------
TANTALUM [XE]4F(14)6S(2)5D(3), 4F
CHARGE = 73.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 1
NUMBER OF OPEN SHELLS 0 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 0 3 0
*** FINAL SCF RESULTS ***
E =-15603.134461732
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -2491.5001000 -433.1102800 -101.4477500 -21.8354560 -3.1907508 -0.2492141
S 7.7668131D+10 0.0000053 -0.0000020 0.0000010 0.0000005 -0.0000002 0.0000001
S 7.9415652D+09 0.0000207 -0.0000079 0.0000037 0.0000018 -0.0000007 0.0000002
S 1.2530631D+09 0.0000638 -0.0000241 0.0000114 0.0000056 -0.0000022 0.0000006
S 2.5117343D+08 0.0001717 -0.0000649 0.0000308 0.0000151 -0.0000060 0.0000017
S 5.8837842D+07 0.0004229 -0.0001598 0.0000757 0.0000371 -0.0000149 0.0000041
S 1.5468056D+07 0.0009712 -0.0003671 0.0001739 0.0000852 -0.0000342 0.0000094
S 4.4590629D+06 0.0021214 -0.0008028 0.0003805 0.0001864 -0.0000748 0.0000206
S 1.3829207D+06 0.0044573 -0.0016920 0.0008022 0.0003930 -0.0001577 0.0000433
S 4.5833146D+05 0.0090525 -0.0034543 0.0016401 0.0008033 -0.0003225 0.0000886
S 1.6125681D+05 0.0179978 -0.0069374 0.0032958 0.0016159 -0.0006488 0.0001782
S 5.9825101D+04 0.0353356 -0.0138329 0.0065995 0.0032345 -0.0012984 0.0003568
S 2.3267054D+04 0.0686348 -0.0276549 0.0132204 0.0064965 -0.0026099 0.0007170
S 9.4657916D+03 0.1290693 -0.0544277 0.0263282 0.0129303 -0.0051931 0.0014273
S 4.0301852D+03 0.2232672 -0.1027066 0.0501008 0.0247858 -0.0099724 0.0027399
S 1.7830107D+03 0.3186430 -0.1689817 0.0854931 0.0423065 -0.0170230 0.0046802
S 8.1063696D+02 0.2913738 -0.1883712 0.0971225 0.0491553 -0.0198730 0.0054636
S 3.7387525D+02 0.1057063 0.0452698 -0.0358085 -0.0211765 0.0088302 -0.0024384
S 1.7609612D+02 0.0040261 0.5190956 -0.4560702 -0.2552472 0.1056962 -0.0291635
S 8.4883788D+01 0.0013656 0.5034578 -0.5503190 -0.3486371 0.1486995 -0.0412336
S 3.5969722D+01 -0.0008974 0.0866686 0.5063724 0.5054616 -0.2386110 0.0671795
S 1.8730490D+01 0.0005341 -0.0131850 0.7892312 0.9639736 -0.4823626 0.1366460
S 7.6785878D+00 -0.0002565 0.0046200 0.1104601 -0.6324624 0.4629644 -0.1374107
S 3.7924093D+00 0.0001301 -0.0021897 -0.0132281 -0.8510834 0.8105412 -0.2595355
S 1.1451710D+00 -0.0000455 0.0007204 0.0037275 -0.0580481 -0.7255767 0.3061177
S 5.2478918D-01 0.0000218 -0.0003393 -0.0017473 0.0124953 -0.6478819 0.4182999
S 1.0080020D-01 -0.0000054 0.0000845 0.0004104 -0.0024536 -0.0252668 -0.6475579
S 3.8120496D-02 0.0000023 -0.0000360 -0.0001746 0.0010080 0.0068504 -0.5508834
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -380.3463600 -85.4167150 -16.4636120 -1.7692728
P 5.4530298D+07 0.0000093 -0.0000047 -0.0000023 0.0000008
P 7.7507418D+06 0.0000308 -0.0000156 -0.0000075 0.0000027
P 1.5941988D+06 0.0000899 -0.0000456 -0.0000220 0.0000080
P 4.0360495D+05 0.0002474 -0.0001256 -0.0000608 0.0000220
P 1.1880151D+05 0.0006678 -0.0003399 -0.0001646 0.0000595
P 3.9458963D+04 0.0018082 -0.0009239 -0.0004478 0.0001620
P 1.4512986D+04 0.0049559 -0.0025467 -0.0012355 0.0004468
P 5.8158421D+03 0.0136900 -0.0070996 -0.0034537 0.0012502
P 2.5028355D+03 0.0371068 -0.0195413 -0.0095333 0.0034511
P 1.1441201D+03 0.0931736 -0.0504070 -0.0247697 0.0089867
P 5.5071494D+02 0.1980050 -0.1116020 -0.0553198 0.0200877
P 2.7689574D+02 0.3181270 -0.1888328 -0.0950884 0.0346935
P 1.4445926D+02 0.3266492 -0.1832864 -0.0898217 0.0324516
P 7.7223449D+01 0.1713124 0.0552486 0.0565077 -0.0227613
P 4.1662410D+01 0.0322182 0.4312372 0.3307786 -0.1320364
P 2.3067833D+01 0.0011508 0.4585693 0.3658948 -0.1442717
P 1.2772359D+01 0.0000485 0.1643924 -0.1406098 0.0881220
P 6.8745760D+00 -0.0001062 0.0175366 -0.5846789 0.3242076
P 3.6964445D+00 -0.0000142 0.0007976 -0.4160898 0.2578798
P 1.9108749D+00 -0.0000018 0.0001805 -0.0848081 -0.1865494
P 9.6537180D-01 0.0000010 -0.0000570 -0.0026446 -0.5530466
P 4.6481369D-01 0.0000004 0.0000108 -0.0007321 -0.4089697
P 1.9463813D-01 0.0000000 -0.0000034 0.0001500 -0.0764832
D 3D 4D 5D
BASIS/ORB.ENERGY -66.1555100 -9.3654521 -0.3201903
D 1.7225445D+04 0.0000924 -0.0000456 0.0000106
D 4.3938967D+03 0.0006741 -0.0003344 0.0000785
D 1.5543978D+03 0.0037037 -0.0018398 0.0004253
D 6.4874369D+02 0.0164813 -0.0082676 0.0019432
D 2.9749476D+02 0.0584757 -0.0296144 0.0068710
D 1.4448283D+02 0.1607707 -0.0831915 0.0196469
D 7.2614064D+01 0.3134693 -0.1608882 0.0372932
D 3.7248619D+01 0.3839092 -0.1762843 0.0412835
D 1.9285001D+01 0.2304325 0.0501076 -0.0220050
D 9.7781089D+00 0.0502578 0.4060449 -0.1102582
D 4.8149253D+00 0.0026344 0.4705685 -0.1351641
D 2.2610103D+00 0.0004743 0.1998642 0.0541738
D 8.7403946D-01 -0.0000105 0.0183492 0.3848197
D 3.2592289D-01 0.0000168 -0.0008764 0.5102259
D 1.0959136D-01 -0.0000060 0.0003147 0.2855141
F 4F
BASIS/ORB.ENERGY -1.4725493
F 1.1878438D+03 -0.0001239
F 3.5301992D+02 -0.0016590
F 1.3444056D+02 -0.0120721
F 5.8627888D+01 -0.0520353
F 2.7303576D+01 -0.1477767
F 1.3248721D+01 -0.2758059
F 6.4051161D+00 -0.3483516
F 3.0133576D+00 -0.3119179
F 1.3376813D+00 -0.1869815
F 5.2922518D-01 -0.0574666
-------------------------------------------------------------------------------------------------------
TUNGSTEN [XE]4F(14)6S(2)5D(4), 5D
CHARGE = 74.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 1
NUMBER OF OPEN SHELLS 0 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 0 4 0
*** FINAL SCF RESULTS ***
E =-16141.675753694
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -2569.7095000 -448.6437300 -105.6022300 -22.9711920 -3.4419686 -0.2607662
S 7.7444361D+10 0.0000058 -0.0000022 0.0000011 0.0000005 -0.0000002 0.0000001
S 7.8061015D+09 0.0000223 -0.0000085 0.0000040 0.0000020 -0.0000008 0.0000002
S 1.2763080D+09 0.0000657 -0.0000250 0.0000119 0.0000058 -0.0000024 0.0000007
S 2.6213421D+08 0.0001780 -0.0000676 0.0000321 0.0000158 -0.0000064 0.0000018
S 6.0304759D+07 0.0004477 -0.0001700 0.0000807 0.0000396 -0.0000162 0.0000045
S 1.5700853D+07 0.0010200 -0.0003873 0.0001839 0.0000903 -0.0000368 0.0000103
S 4.5438689D+06 0.0021960 -0.0008348 0.0003965 0.0001948 -0.0000794 0.0000221
S 1.4199071D+06 0.0046005 -0.0017543 0.0008333 0.0004096 -0.0001669 0.0000465
S 4.6849215D+05 0.0094433 -0.0036204 0.0017222 0.0008463 -0.0003448 0.0000961
S 1.6310518D+05 0.0188736 -0.0073097 0.0034800 0.0017117 -0.0006976 0.0001945
S 5.9928441D+04 0.0371137 -0.0146097 0.0069832 0.0034341 -0.0013993 0.0003902
S 2.3169383D+04 0.0716305 -0.0290335 0.0139145 0.0068601 -0.0027974 0.0007798
S 9.4304454D+03 0.1330693 -0.0565509 0.0274120 0.0135099 -0.0055078 0.0015359
S 4.0231447D+03 0.2279161 -0.1057157 0.0517445 0.0256871 -0.0104906 0.0029250
S 1.7829351D+03 0.3193072 -0.1712447 0.0868516 0.0431395 -0.0176221 0.0049153
S 8.1463179D+02 0.2834389 -0.1827307 0.0944927 0.0479995 -0.0196977 0.0054974
S 3.7858995D+02 0.0999885 0.0558905 -0.0435919 -0.0254542 0.0107418 -0.0030151
S 1.8051598D+02 0.0037704 0.5180616 -0.4569254 -0.2570399 0.1081350 -0.0302704
S 8.7513697D+01 0.0012920 0.4970300 -0.5477517 -0.3486533 0.1510637 -0.0425506
S 3.7759665D+01 -0.0008322 0.0855982 0.4960401 0.4947028 -0.2371248 0.0678712
S 1.9595190D+01 0.0004824 -0.0114415 0.7986307 0.9820998 -0.5002605 0.1439186
S 8.1267225D+00 -0.0002325 0.0039960 0.1142979 -0.6040435 0.4508423 -0.1359572
S 4.0232341D+00 0.0001174 -0.0018814 -0.0126284 -0.8775898 0.8486050 -0.2774277
S 1.2203991D+00 -0.0000412 0.0006165 0.0035530 -0.0628283 -0.7338542 0.3233699
S 5.6409649D-01 0.0000199 -0.0002919 -0.0016812 0.0139220 -0.6489774 0.4152328
S 1.1177350D-01 -0.0000050 0.0000727 0.0003926 -0.0027441 -0.0260050 -0.6252128
S 4.1966778D-02 0.0000021 -0.0000304 -0.0001637 0.0011048 0.0067512 -0.5756317
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -393.2569300 -88.8519840 -17.3594650 -1.9378580
P 5.4530298D+07 0.0000099 -0.0000050 -0.0000024 -0.0000009
P 7.7507418D+06 0.0000329 -0.0000167 -0.0000081 -0.0000030
P 1.5935863D+06 0.0000959 -0.0000487 -0.0000237 -0.0000087
P 4.0360495D+05 0.0002632 -0.0001340 -0.0000651 -0.0000240
P 1.1883930D+05 0.0007091 -0.0003619 -0.0001760 -0.0000649
P 3.9486337D+04 0.0019151 -0.0009813 -0.0004777 -0.0001764
P 1.4526332D+04 0.0052342 -0.0026981 -0.0013147 -0.0004852
P 5.8215213D+03 0.0144139 -0.0074999 -0.0036647 -0.0013542
P 2.5037406D+03 0.0389658 -0.0205987 -0.0100944 -0.0037294
P 1.1437299D+03 0.0972201 -0.0528260 -0.0260834 -0.0096612
P 5.5054038D+02 0.2043726 -0.1157702 -0.0576640 -0.0213705
P 2.7681422D+02 0.3231198 -0.1926352 -0.0975028 -0.0363302
P 1.4434462D+02 0.3227552 -0.1780937 -0.0869114 -0.0319491
P 7.7087392D+01 0.1616778 0.0760313 0.0703949 0.0286517
P 4.1627755D+01 0.0280167 0.4486689 0.3487289 0.1427246
P 2.3041088D+01 0.0010696 0.4452109 0.3497640 0.1393729
P 1.2725048D+01 -0.0000850 0.1485516 -0.1809830 -0.1094530
P 6.8570117D+00 -0.0000341 0.0141460 -0.5969950 -0.3447579
P 3.6864894D+00 -0.0000495 0.0008889 -0.3889664 -0.2420310
P 1.9073753D+00 0.0000190 0.0000326 -0.0702908 0.2374130
P 9.7047703D-01 -0.0000083 -0.0000090 -0.0021310 0.5645651
P 4.6991339D-01 0.0000039 -0.0000097 -0.0005261 0.3717759
P 1.9619857D-01 -0.0000007 0.0000006 0.0001030 0.0615326
D 3D 4D 5D
BASIS/ORB.ENERGY -68.9788450 -10.0099020 -0.3725972
D 1.6747285D+04 0.0001021 -0.0000508 0.0000126
D 4.3995633D+03 0.0007102 -0.0003548 0.0000889
D 1.5663560D+03 0.0039241 -0.0019657 0.0004874
D 6.4936900D+02 0.0176440 -0.0089178 0.0022379
D 2.9699548D+02 0.0618838 -0.0316271 0.0078704
D 1.4463746D+02 0.1668987 -0.0870479 0.0219574
D 7.2846508D+01 0.3204460 -0.1656568 0.0412049
D 3.7346907D+01 0.3834513 -0.1737858 0.0430761
D 1.9271827D+01 0.2191820 0.0711861 -0.0294598
D 9.7599996D+00 0.0441545 0.4232258 -0.1245394
D 4.8219740D+00 0.0022968 0.4583712 -0.1387209
D 2.2886607D+00 0.0003664 0.1802736 0.0720097
D 9.2259124D-01 0.0000040 0.0155213 0.4061236
D 3.5484542D-01 0.0000063 -0.0004533 0.4984984
D 1.2275926D-01 -0.0000033 0.0001780 0.2556776
F 4F
BASIS/ORB.ENERGY -1.8292106
F 6.3213520D+02 -0.0005114
F 2.5495032D+02 -0.0026976
F 1.3040476D+02 -0.0106734
F 6.5640906D+01 -0.0422659
F 3.2042239D+01 -0.1262065
F 1.5730900D+01 -0.2583397
F 7.6233340D+00 -0.3510374
F 3.5844936D+00 -0.3307609
F 1.5857610D+00 -0.2008781
F 6.2238864D-01 -0.0585080
-------------------------------------------------------------------------------------------------------
RHENIUM [XE]4F(14)6S(2)5D(5), 6S
CHARGE = 75.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 1
NUMBER OF OPEN SHELLS 0 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 0 5 0
*** FINAL SCF RESULTS ***
E =-16692.058502205
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -2649.4904000 -464.5559200 -109.8724200 -24.1431580 -3.6946336 -0.2704227
S 1.0105214D+11 0.0000051 -0.0000020 0.0000009 0.0000005 -0.0000002 -0.0000001
S 9.9178402D+09 0.0000212 -0.0000081 0.0000039 0.0000019 -0.0000008 -0.0000002
S 1.4004048D+09 0.0000721 -0.0000275 0.0000131 0.0000065 -0.0000027 -0.0000007
S 2.5711410D+08 0.0001969 -0.0000751 0.0000357 0.0000176 -0.0000073 -0.0000020
S 5.9901854D+07 0.0004681 -0.0001785 0.0000849 0.0000419 -0.0000173 -0.0000049
S 1.5843201D+07 0.0010691 -0.0004078 0.0001940 0.0000956 -0.0000395 -0.0000111
S 4.5989738D+06 0.0022960 -0.0008769 0.0004173 0.0002057 -0.0000850 -0.0000238
S 1.4359158D+06 0.0048297 -0.0018502 0.0008806 0.0004342 -0.0001794 -0.0000503
S 4.7003033D+05 0.0099637 -0.0038385 0.0018295 0.0009021 -0.0003726 -0.0001046
S 1.6269448D+05 0.0198451 -0.0077246 0.0036846 0.0018184 -0.0007512 -0.0002108
S 5.9724337D+04 0.0386961 -0.0153187 0.0073376 0.0036207 -0.0014959 -0.0004198
S 2.3161222D+04 0.0740595 -0.0301960 0.0145010 0.0071731 -0.0029648 -0.0008320
S 9.4327451D+03 0.1373187 -0.0587888 0.0285700 0.0141313 -0.0058425 -0.0016394
S 4.0166927D+03 0.2330449 -0.1090085 0.0534863 0.0266417 -0.0110261 -0.0030957
S 1.7814294D+03 0.3201982 -0.1736208 0.0884030 0.0440845 -0.0182729 -0.0051261
S 8.1488614D+02 0.2770230 -0.1777161 0.0917910 0.0467725 -0.0194226 -0.0054665
S 3.7788345D+02 0.0930052 0.0740332 -0.0557820 -0.0321388 0.0136205 0.0038739
S 1.8225026D+02 0.0026057 0.5226779 -0.4682288 -0.2653041 0.1135187 0.0319281
S 8.9086366D+01 0.0014161 0.4826284 -0.5283576 -0.3382066 0.1482914 0.0421963
S 3.8481558D+01 -0.0008789 0.0818788 0.5191299 0.5226337 -0.2536510 -0.0735012
S 2.0117040D+01 0.0005142 -0.0117454 0.7776672 0.9644660 -0.5021459 -0.1449976
S 8.4970481D+00 -0.0002457 0.0041294 0.1125849 -0.6001622 0.4604098 0.1389083
S 4.2217471D+00 0.0001206 -0.0018997 -0.0116320 -0.8870203 0.8669141 0.2888680
S 1.2715109D+00 -0.0000410 0.0006051 0.0032302 -0.0641204 -0.7810784 -0.3626824
S 5.8489144D-01 0.0000196 -0.0002843 -0.0015311 0.0146253 -0.6143917 -0.3819826
S 1.1453393D-01 -0.0000048 0.0000699 0.0003530 -0.0028883 -0.0215866 0.6728652
S 4.2256862D-02 0.0000020 -0.0000290 -0.0001462 0.0011588 0.0054647 0.5271216
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -406.4174700 -92.3701280 -18.2805020 -2.1061242
P 5.4553082D+07 0.0000106 -0.0000054 -0.0000026 -0.0000010
P 7.7507418D+06 0.0000351 -0.0000178 -0.0000087 -0.0000033
P 1.5934334D+06 0.0001021 -0.0000520 -0.0000254 -0.0000095
P 4.0366373D+05 0.0002799 -0.0001429 -0.0000697 -0.0000262
P 1.1883930D+05 0.0007531 -0.0003855 -0.0001882 -0.0000707
P 3.9486337D+04 0.0020280 -0.0010422 -0.0005096 -0.0001916
P 1.4537295D+04 0.0055232 -0.0028558 -0.0013977 -0.0005254
P 5.8257865D+03 0.0151758 -0.0079225 -0.0038886 -0.0014637
P 2.5040419D+03 0.0408789 -0.0216910 -0.0106789 -0.0040185
P 1.1434914D+03 0.1013226 -0.0552947 -0.0274333 -0.0103516
P 5.5039936D+02 0.2107366 -0.1199574 -0.0600489 -0.0226689
P 2.7680865D+02 0.3275371 -0.1960768 -0.0997371 -0.0378679
P 1.4430410D+02 0.3184934 -0.1721770 -0.0835707 -0.0311899
P 7.6944728D+01 0.1524447 0.0971093 0.0849042 0.0350158
P 4.1603149D+01 0.0241107 0.4642942 0.3654179 0.1529284
P 2.3022137D+01 0.0011082 0.4304563 0.3314347 0.1329507
P 1.2696295D+01 -0.0002554 0.1339752 -0.2202765 -0.1312236
P 6.8469580D+00 0.0000630 0.0115243 -0.6055401 -0.3637652
P 3.6841190D+00 -0.0000997 0.0008836 -0.3617722 -0.2216892
P 1.9041662D+00 0.0000476 -0.0000536 -0.0582597 0.2907233
P 9.7102201D-01 -0.0000215 0.0000138 -0.0016166 0.5693369
P 4.7204599D-01 0.0000089 -0.0000204 -0.0004194 0.3330452
P 1.9661870D-01 -0.0000018 0.0000026 0.0000801 0.0488789
D 3D 4D 5D
BASIS/ORB.ENERGY -71.8671780 -10.6723970 -0.4336206
D 1.7746359D+04 0.0001031 -0.0000517 0.0000136
D 4.4469144D+03 0.0007686 -0.0003868 0.0001022
D 1.5616227D+03 0.0042103 -0.0021270 0.0005586
D 6.5062171D+02 0.0186208 -0.0094842 0.0025107
D 2.9756038D+02 0.0652745 -0.0336626 0.0088723
D 1.4472488D+02 0.1740530 -0.0915041 0.0243517
D 7.2910863D+01 0.3276136 -0.1705318 0.0449479
D 3.7417531D+01 0.3807349 -0.1698084 0.0439396
D 1.9294708D+01 0.2080412 0.0919390 -0.0372887
D 9.7517951D+00 0.0391280 0.4403652 -0.1387812
D 4.8121284D+00 0.0019161 0.4482922 -0.1396885
D 2.2834578D+00 0.0003050 0.1590723 0.0958943
D 9.5800244D-01 0.0000008 0.0116439 0.4246883
D 3.8057095D-01 0.0000045 0.0000277 0.4817551
D 1.3585956D-01 -0.0000024 -0.0000398 0.2282425
F 4F
BASIS/ORB.ENERGY -2.2009963
F 8.5206756D+02 0.0002812
F 3.1904614D+02 0.0021697
F 1.3897068D+02 0.0122335
F 6.6108754D+01 0.0456331
F 3.3268171D+01 0.1201515
F 1.7262090D+01 0.2350406
F 8.7627437D+00 0.3343301
F 4.2440777D+00 0.3374378
F 1.9191791D+00 0.2169076
F 7.6395347D-01 0.0668083
-------------------------------------------------------------------------------------------------------
OSMIUM [XE]4F(14)6S(2)5D(6), 5D
CHARGE = 76.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 1
NUMBER OF OPEN SHELLS 0 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 0 6 0
*** FINAL SCF RESULTS ***
E =-17254.270006956
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -2730.8926000 -480.8772700 -114.2823100 -25.3733790 -3.9694385 -0.2841982
S 1.6533730D+11 0.0000039 -0.0000015 0.0000007 0.0000004 0.0000001 0.0000000
S 1.6450041D+10 0.0000155 -0.0000060 0.0000028 0.0000014 0.0000006 -0.0000002
S 2.5734617D+09 0.0000477 -0.0000183 0.0000087 0.0000043 0.0000018 -0.0000005
S 5.1602382D+08 0.0001263 -0.0000484 0.0000231 0.0000114 0.0000048 -0.0000014
S 1.2386770D+08 0.0002986 -0.0001144 0.0000545 0.0000270 0.0000113 -0.0000032
S 3.3755743D+07 0.0006665 -0.0002554 0.0001217 0.0000602 0.0000252 -0.0000072
S 9.9145483D+06 0.0014468 -0.0005544 0.0002643 0.0001307 0.0000547 -0.0000156
S 3.0969574D+06 0.0029961 -0.0011512 0.0005487 0.0002715 0.0001137 -0.0000324
S 1.0285530D+06 0.0060377 -0.0023252 0.0011093 0.0005488 0.0002297 -0.0000655
S 3.5742837D+05 0.0119890 -0.0046572 0.0022234 0.0011005 0.0004608 -0.0001313
S 1.2985763D+05 0.0234305 -0.0091766 0.0043918 0.0021739 0.0009101 -0.0002594
S 4.9115804D+04 0.0454741 -0.0182447 0.0087512 0.0043376 0.0018172 -0.0005179
S 1.9341982D+04 0.0868185 -0.0357308 0.0172569 0.0085570 0.0035834 -0.0010214
S 7.9016192D+03 0.1614467 -0.0710887 0.0345957 0.0172173 0.0072209 -0.0020582
S 3.3021777D+03 0.2751639 -0.1323044 0.0657792 0.0328219 0.0137634 -0.0039233
S 1.4106157D+03 0.3460485 -0.2047111 0.1048144 0.0528957 0.0222614 -0.0063502
S 6.1864959D+02 0.2239547 -0.1100431 0.0560173 0.0278382 0.0116436 -0.0033134
S 2.4567379D+02 0.0348079 0.4056341 -0.3305270 -0.1850506 -0.0797045 0.0227991
S 1.1122219D+02 -0.0048091 0.6290830 -0.6725662 -0.4149007 -0.1834048 0.0527705
S 4.4716532D+01 0.0026809 0.1458269 0.2734616 0.2815261 0.1396583 -0.0410700
S 2.3297712D+01 -0.0017846 -0.0243983 0.9277245 1.1161238 0.5807463 -0.1709392
S 9.3212246D+00 0.0008704 0.0091041 0.1623286 -0.4229260 -0.3384407 0.1046648
S 4.6722302D+00 -0.0004364 -0.0043567 -0.0209333 -0.9992733 -0.9674380 0.3243869
S 1.3565983D+00 0.0001545 0.0014527 0.0057201 -0.0812404 0.7489507 -0.3567509
S 6.4138041D-01 -0.0000796 -0.0007345 -0.0028296 0.0208071 0.6391389 -0.3994624
S 1.3063625D-01 0.0000194 0.0001794 0.0006560 -0.0040290 0.0258525 0.6274420
S 4.7541380D-02 -0.0000078 -0.0000723 -0.0002638 0.0015670 -0.0062836 0.5777940
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -419.8528600 -95.9939600 -19.2485480 -2.2919057
P 5.4369194D+07 0.0000113 -0.0000058 -0.0000028 -0.0000011
P 7.7421807D+06 0.0000374 -0.0000191 -0.0000093 -0.0000036
P 1.5947917D+06 0.0001086 -0.0000555 -0.0000272 -0.0000104
P 4.0372204D+05 0.0002979 -0.0001524 -0.0000747 -0.0000286
P 1.1875146D+05 0.0007996 -0.0004104 -0.0002013 -0.0000770
P 3.9489176D+04 0.0021451 -0.0011055 -0.0005429 -0.0002078
P 1.4546855D+04 0.0058278 -0.0030224 -0.0014859 -0.0005687
P 5.8287506D+03 0.0159668 -0.0083627 -0.0041232 -0.0015801
P 2.5043916D+03 0.0428495 -0.0228209 -0.0112878 -0.0043248
P 1.1432245D+03 0.1055140 -0.0578289 -0.0288285 -0.0110764
P 5.5029017D+02 0.2170395 -0.1241385 -0.0624568 -0.0240089
P 2.7683061D+02 0.3316072 -0.1992617 -0.1018475 -0.0393795
P 1.4426916D+02 0.3138182 -0.1655250 -0.0797499 -0.0301963
P 7.6795405D+01 0.1434289 0.1186246 0.1000550 0.0419142
P 4.1587288D+01 0.0205865 0.4777673 0.3807010 0.1627665
P 2.3013150D+01 0.0011781 0.4149541 0.3108076 0.1251065
P 1.2665653D+01 -0.0004141 0.1206667 -0.2586121 -0.1537612
P 6.8412648D+00 0.0001553 0.0092051 -0.6103190 -0.3814796
P 3.6864177D+00 -0.0001469 0.0009314 -0.3346683 -0.1969853
P 1.9004196D+00 0.0000742 -0.0001538 -0.0481982 0.3463868
P 9.6768755D-01 -0.0000339 0.0000470 -0.0011646 0.5675261
P 4.7339406D-01 0.0000137 -0.0000344 -0.0003547 0.2920526
P 1.9717399D-01 -0.0000028 0.0000053 0.0000652 0.0389948
D 3D 4D 5D
BASIS/ORB.ENERGY -74.8427430 -11.3745610 -0.4508356
D 1.7143743D+04 0.0001148 -0.0000581 0.0000159
D 4.4281331D+03 0.0008150 -0.0004132 0.0001136
D 1.5691091D+03 0.0044590 -0.0022704 0.0006229
D 6.5226703D+02 0.0197270 -0.0101266 0.0027894
D 2.9799642D+02 0.0687494 -0.0357589 0.0098463
D 1.4479761D+02 0.1813027 -0.0960870 0.0266082
D 7.3018190D+01 0.3335134 -0.1746415 0.0481202
D 3.7600135D+01 0.3761461 -0.1651559 0.0439119
D 1.9413692D+01 0.1986465 0.1109226 -0.0446628
D 9.7558259D+00 0.0352702 0.4590530 -0.1530800
D 4.7821248D+00 0.0014614 0.4386983 -0.1365831
D 2.2458991D+00 0.0002988 0.1368709 0.1288507
D 9.7226157D-01 -0.0000271 0.0076075 0.4393179
D 3.9195833D-01 0.0000090 0.0006707 0.4593388
D 1.4108079D-01 -0.0000053 -0.0001187 0.2101190
F 4F
BASIS/ORB.ENERGY -2.6098175
F 1.0327856D+03 0.0002349
F 3.2820297D+02 0.0024976
F 1.3686844D+02 0.0140344
F 6.5596999D+01 0.0492317
F 3.3371014D+01 0.1277231
F 1.7297401D+01 0.2472903
F 8.7805324D+00 0.3391710
F 4.3009337D+00 0.3269171
F 1.9824156D+00 0.1988272
F 8.0765539D-01 0.0563222
-------------------------------------------------------------------------------------------------------
IRIDIUM [XE]4F(14)6S(2)5D(7), 4F
CHARGE = 77.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 1
NUMBER OF OPEN SHELLS 0 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 0 7 0
*** FINAL SCF RESULTS ***
E =-17828.640193122
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -2813.9189000 -497.5919100 -118.8095700 -26.6380250 -4.2454588 -0.2960343
S 1.5407728D+11 0.0000043 -0.0000017 0.0000008 0.0000004 0.0000002 0.0000000
S 1.6236210D+10 0.0000166 -0.0000064 0.0000031 0.0000015 0.0000006 -0.0000002
S 2.5647660D+09 0.0000503 -0.0000194 0.0000093 0.0000046 0.0000019 -0.0000006
S 5.3657014D+08 0.0001279 -0.0000493 0.0000235 0.0000117 0.0000050 -0.0000014
S 1.3078862D+08 0.0003075 -0.0001184 0.0000565 0.0000280 0.0000119 -0.0000034
S 3.5093707D+07 0.0006981 -0.0002688 0.0001283 0.0000637 0.0000270 -0.0000078
S 1.0210191D+07 0.0015023 -0.0005785 0.0002762 0.0001371 0.0000581 -0.0000167
S 3.1853167D+06 0.0031144 -0.0012022 0.0005741 0.0002849 0.0001208 -0.0000347
S 1.0479788D+06 0.0063286 -0.0024490 0.0011705 0.0005810 0.0002462 -0.0000708
S 3.6160683D+05 0.0125109 -0.0048829 0.0023354 0.0011598 0.0004917 -0.0001413
S 1.3090626D+05 0.0244411 -0.0096234 0.0046142 0.0022917 0.0009713 -0.0002791
S 4.9287476D+04 0.0473313 -0.0190896 0.0091743 0.0045626 0.0019353 -0.0005561
S 1.9392295D+04 0.0895550 -0.0371001 0.0179558 0.0089342 0.0037878 -0.0010884
S 7.9359883D+03 0.1648843 -0.0730836 0.0356468 0.0178021 0.0075602 -0.0021729
S 3.3249459D+03 0.2777295 -0.1346705 0.0671294 0.0336150 0.0142697 -0.0041005
S 1.4237126D+03 0.3436063 -0.2043779 0.1048885 0.0531256 0.0226469 -0.0065157
S 6.2697354D+02 0.2169216 -0.1022195 0.0514572 0.0255270 0.0107738 -0.0030842
S 2.5228449D+02 0.0330464 0.4095227 -0.3352638 -0.1885615 -0.0822169 0.0236994
S 1.1459108D+02 -0.0042426 0.6239474 -0.6686733 -0.4144038 -0.1857814 0.0539608
S 4.6252410D+01 0.0023449 0.1452435 0.2776146 0.2875622 0.1452654 -0.0432640
S 2.4128959D+01 -0.0015704 -0.0245352 0.9238403 1.1170603 0.5889044 -0.1747011
S 9.7366503D+00 0.0007776 0.0093759 0.1634695 -0.4135266 -0.3343579 0.1038556
S 4.9080511D+00 -0.0003951 -0.0045574 -0.0207904 -1.0069522 -0.9986552 0.3404797
S 1.4827094D+00 0.0001413 0.0015378 0.0057108 -0.0849340 0.7142159 -0.3505833
S 7.0513974D-01 -0.0000701 -0.0007482 -0.0027133 0.0199701 0.6855759 -0.4114292
S 1.3623170D-01 0.0000161 0.0001724 0.0005887 -0.0036177 0.0295057 0.6420305
S 4.9774537D-02 -0.0000067 -0.0000710 -0.0002419 0.0014377 -0.0077533 0.5581394
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -433.5392900 -99.6985750 -20.2387810 -2.4769364
P 5.3288951D+07 0.0000123 -0.0000063 -0.0000031 -0.0000012
P 7.5748706D+06 0.0000405 -0.0000207 -0.0000102 -0.0000040
P 1.5641272D+06 0.0001169 -0.0000599 -0.0000295 -0.0000115
P 3.9941160D+05 0.0003168 -0.0001625 -0.0000800 -0.0000311
P 1.1874375D+05 0.0008407 -0.0004326 -0.0002131 -0.0000829
P 3.9762614D+04 0.0022479 -0.0011617 -0.0005730 -0.0002229
P 1.4630867D+04 0.0061347 -0.0031908 -0.0015757 -0.0006129
P 5.8393648D+03 0.0168175 -0.0088366 -0.0043764 -0.0017042
P 2.5037540D+03 0.0449314 -0.0240171 -0.0119353 -0.0046482
P 1.1428892D+03 0.1096854 -0.0603713 -0.0302398 -0.0118069
P 5.5021367D+02 0.2236017 -0.1284914 -0.0649772 -0.0253946
P 2.7630742D+02 0.3369363 -0.2031630 -0.1043239 -0.0409840
P 1.4362535D+02 0.3085241 -0.1574101 -0.0749610 -0.0287477
P 7.6371145D+01 0.1331080 0.1428418 0.1173676 0.0500036
P 4.1444913D+01 0.0174605 0.4902838 0.3956508 0.1722519
P 2.2920241D+01 0.0010380 0.3974485 0.2858908 0.1149798
P 1.2596815D+01 -0.0004148 0.1067264 -0.2994641 -0.1793984
P 6.8110112D+00 0.0001481 0.0074571 -0.6130534 -0.3967097
P 3.6709846D+00 -0.0001363 0.0007687 -0.3034803 -0.1690830
P 1.9291885D+00 0.0000690 -0.0001367 -0.0387509 0.3903404
P 9.7137476D-01 -0.0000283 0.0000194 -0.0019078 0.5750121
P 4.6320896D-01 0.0000111 -0.0000242 -0.0000214 0.2567050
P 1.8076245D-01 -0.0000022 0.0000028 -0.0000025 0.0252900
D 3D 4D 5D
BASIS/ORB.ENERGY -77.8800950 -12.0918510 -0.4835845
D 1.7150290D+04 0.0001231 -0.0000628 0.0000179
D 4.4301401D+03 0.0008716 -0.0004450 0.0001269
D 1.5700663D+03 0.0047507 -0.0024390 0.0006961
D 6.5255850D+02 0.0209275 -0.0108220 0.0030928
D 2.9798838D+02 0.0724119 -0.0380036 0.0108873
D 1.4481227D+02 0.1885477 -0.1006651 0.0289224
D 7.3049089D+01 0.3402262 -0.1793339 0.0514328
D 3.7643600D+01 0.3723580 -0.1593481 0.0433016
D 1.9406176D+01 0.1876554 0.1325419 -0.0535235
D 9.7536543D+00 0.0307870 0.4725317 -0.1654776
D 4.7830041D+00 0.0013753 0.4254695 -0.1316652
D 2.2284709D+00 0.0001754 0.1196660 0.1642531
D 9.7365018D-01 0.0000026 0.0047445 0.4597784
D 3.9305112D-01 -0.0000073 0.0010056 0.4369166
D 1.4264963D-01 -0.0000014 -0.0001607 0.1803440
F 4F
BASIS/ORB.ENERGY -3.0312712
F 8.3274020D+02 0.0003687
F 3.1533614D+02 0.0026692
F 1.3946640D+02 0.0145464
F 6.6563591D+01 0.0530908
F 3.3441924D+01 0.1382197
F 1.7262282D+01 0.2581772
F 8.8247886D+00 0.3389145
F 4.4024321D+00 0.3142808
F 2.0738695D+00 0.1849582
F 8.5810590D-01 0.0493539
-------------------------------------------------------------------------------------------------------
PLATINUM [XE]4F(14)6S(1)5D(9), 3D
CHARGE = 78.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 5 4 2 1
NUMBER OF OPEN SHELLS 1 0 1 0
OPEN SHELL OCCUPATION NUMBER 1 0 9 0
*** FINAL SCF RESULTS ***
E =-18415.319144481
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -2898.4822000 -514.5865200 -123.3345200 -27.8153430 -4.4052654 -0.2910502
S 1.8472855D+11 0.0000043 -0.0000017 0.0000008 0.0000004 0.0000002 0.0000000
S 1.7665223D+10 0.0000171 -0.0000066 0.0000032 0.0000016 0.0000007 -0.0000002
S 2.7896841D+09 0.0000510 -0.0000198 0.0000095 0.0000047 0.0000020 -0.0000006
S 5.6774131D+08 0.0001347 -0.0000522 0.0000250 0.0000124 0.0000053 -0.0000015
S 1.3407865D+08 0.0003264 -0.0001263 0.0000604 0.0000301 0.0000128 -0.0000036
S 3.5741727D+07 0.0007293 -0.0002822 0.0001349 0.0000672 0.0000287 -0.0000080
S 1.0452539D+07 0.0015601 -0.0006036 0.0002887 0.0001437 0.0000614 -0.0000171
S 3.2592628D+06 0.0032413 -0.0012571 0.0006013 0.0002994 0.0001279 -0.0000356
S 1.0675873D+06 0.0066118 -0.0025711 0.0012309 0.0006130 0.0002618 -0.0000730
S 3.6473522D+05 0.0131734 -0.0051663 0.0024754 0.0012333 0.0005268 -0.0001468
S 1.3101415D+05 0.0255612 -0.0101188 0.0048602 0.0024218 0.0010343 -0.0002883
S 4.9393816D+04 0.0490067 -0.0198725 0.0095695 0.0047748 0.0020406 -0.0005685
S 1.9432965D+04 0.0926709 -0.0386436 0.0187382 0.0093550 0.0039967 -0.0011144
S 7.9434799D+03 0.1688908 -0.0753868 0.0368607 0.0184703 0.0079030 -0.0022015
S 3.3428936D+03 0.2789300 -0.1363833 0.0681382 0.0342407 0.0146487 -0.0040873
S 1.4418872D+03 0.3391396 -0.2026910 0.1042881 0.0530012 0.0227616 -0.0063387
S 6.3936911D+02 0.2115453 -0.0958565 0.0475461 0.0235485 0.0100115 -0.0028105
S 2.5957531D+02 0.0322670 0.4116989 -0.3380245 -0.1909905 -0.0839984 0.0235820
S 1.1829514D+02 -0.0040677 0.6186101 -0.6658055 -0.4142932 -0.1871651 0.0524894
S 4.8496136D+01 0.0022472 0.1446500 0.2666165 0.2771794 0.1409150 -0.0399327
S 2.5205052D+01 -0.0014861 -0.0221035 0.9297510 1.1278511 0.6009425 -0.1746560
S 1.0220688D+01 0.0007382 0.0085077 0.1699230 -0.3880796 -0.3223568 0.1011596
S 5.1647690D+00 -0.0003740 -0.0041229 -0.0214928 -1.0269968 -1.0224557 0.3316692
S 1.5505902D+00 0.0001354 0.0014023 0.0060077 -0.0884588 0.7382854 -0.3385830
S 7.3329681D-01 -0.0000708 -0.0007175 -0.0030093 0.0222134 0.6635327 -0.4063044
S 1.6979756D-01 0.0000181 0.0001834 0.0007283 -0.0045261 0.0322224 0.4387033
S 5.9344671D-02 -0.0000066 -0.0000672 -0.0002667 0.0016112 -0.0065692 0.7577751
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -447.3582500 -103.3638800 -21.1308240 -2.5597108
P 5.2551826D+07 0.0000132 -0.0000068 -0.0000033 -0.0000013
P 7.5446465D+06 0.0000431 -0.0000221 -0.0000109 -0.0000043
P 1.5602497D+06 0.0001249 -0.0000641 -0.0000317 -0.0000124
P 3.9786606D+05 0.0003365 -0.0001731 -0.0000856 -0.0000336
P 1.1893982D+05 0.0008877 -0.0004580 -0.0002267 -0.0000890
P 3.9790141D+04 0.0023799 -0.0012333 -0.0006110 -0.0002399
P 1.4639627D+04 0.0064593 -0.0033695 -0.0016715 -0.0006563
P 5.8425603D+03 0.0176911 -0.0093252 -0.0046389 -0.0018234
P 2.5026396D+03 0.0470340 -0.0252320 -0.0125991 -0.0049533
P 1.1430125D+03 0.1139107 -0.0629581 -0.0316839 -0.0124876
P 5.5014265D+02 0.2300554 -0.1328105 -0.0675138 -0.0266410
P 2.7624427D+02 0.3403162 -0.2057971 -0.1061309 -0.0420855
P 1.4358046D+02 0.3027062 -0.1490493 -0.0700728 -0.0269940
P 7.6283759D+01 0.1245895 0.1645497 0.1335424 0.0574494
P 4.1438911D+01 0.0149073 0.5006546 0.4083695 0.1798786
P 2.2887043D+01 0.0009969 0.3805690 0.2614192 0.1035906
P 1.2581973D+01 -0.0004589 0.0947678 -0.3362618 -0.2018508
P 6.8032374D+00 0.0001700 0.0063895 -0.6133544 -0.4094862
P 3.6625440D+00 -0.0001430 0.0005176 -0.2755639 -0.1320966
P 1.9322378D+00 0.0000738 -0.0000700 -0.0307683 0.4312057
P 9.7138065D-01 -0.0000293 -0.0000228 -0.0019365 0.5579140
P 4.5992982D-01 0.0000114 -0.0000129 0.0000051 0.2319543
P 1.7625277D-01 -0.0000021 -0.0000013 -0.0000454 0.0207505
D 3D 4D 5D
BASIS/ORB.ENERGY -80.8589250 -12.7048720 -0.4118064
D 1.7132605D+04 0.0001319 -0.0000678 0.0000194
D 4.4330328D+03 0.0009316 -0.0004789 0.0001365
D 1.5707842D+03 0.0050544 -0.0026162 0.0007490
D 6.5307126D+02 0.0221690 -0.0115478 0.0032999
D 2.9793171D+02 0.0762462 -0.0403720 0.0116023
D 1.4482256D+02 0.1957045 -0.1052417 0.0302289
D 7.3095243D+01 0.3466809 -0.1838885 0.0529440
D 3.7674886D+01 0.3681553 -0.1526639 0.0406576
D 1.9391481D+01 0.1766864 0.1544888 -0.0605833
D 9.7570972D+00 0.0267894 0.4836356 -0.1716608
D 4.7940839D+00 0.0013063 0.4108474 -0.1191876
D 2.2117054D+00 0.0000758 0.1044088 0.1923352
D 9.7497560D-01 0.0000224 0.0028210 0.4530582
D 3.8981252D-01 -0.0000224 0.0014625 0.4219673
D 1.3667229D-01 -0.0000005 -0.0000865 0.1897757
F 4F
BASIS/ORB.ENERGY -3.3455868
F 1.4380312D+03 0.0001284
F 4.5867494D+02 0.0014422
F 1.8197510D+02 0.0100108
F 8.1000401D+01 0.0448538
F 3.8248610D+01 0.1345728
F 1.8816155D+01 0.2694461
F 9.2984602D+00 0.3572838
F 4.5320724D+00 0.3189917
F 2.1117028D+00 0.1709260
F 8.7343243D-01 0.0408919
-------------------------------------------------------------------------------------------------------
GOLD [XE]4F(14)6S(1)5D(10), 2S
CHARGE = 79.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 5 4 3 1
NUMBER OF OPEN SHELLS 1 0 0 0
OPEN SHELL OCCUPATION NUMBER 1 0 0 0
*** FINAL SCF RESULTS ***
E =-19014.506992841
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -2984.8419000 -532.1085300 -128.0977800 -29.1456300 -4.6831212 -0.2898901
S 1.8292916D+11 0.0000046 -0.0000018 0.0000009 0.0000004 0.0000002 -0.0000001
S 1.7915395D+10 0.0000182 -0.0000071 0.0000034 0.0000017 0.0000007 -0.0000002
S 2.7914950D+09 0.0000549 -0.0000214 0.0000102 0.0000051 0.0000022 -0.0000006
S 5.7042440D+08 0.0001419 -0.0000552 0.0000265 0.0000132 0.0000057 -0.0000016
S 1.3760160D+08 0.0003354 -0.0001304 0.0000625 0.0000312 0.0000135 -0.0000037
S 3.7040264D+07 0.0007612 -0.0002959 0.0001417 0.0000708 0.0000305 -0.0000084
S 1.0608426D+07 0.0016621 -0.0006462 0.0003096 0.0001546 0.0000667 -0.0000183
S 3.2762261D+06 0.0034016 -0.0013256 0.0006352 0.0003173 0.0001369 -0.0000375
S 1.0788147D+06 0.0068629 -0.0026819 0.0012861 0.0006426 0.0002772 -0.0000759
S 3.7001856D+05 0.0136332 -0.0053724 0.0025786 0.0012890 0.0005562 -0.0001522
S 1.3300838D+05 0.0264282 -0.0105171 0.0050604 0.0025298 0.0010915 -0.0002987
S 4.9955339D+04 0.0508309 -0.0207176 0.0099950 0.0050039 0.0021600 -0.0005910
S 1.9510300D+04 0.0962939 -0.0404222 0.0196389 0.0098372 0.0042459 -0.0011624
S 7.9342639D+03 0.1736455 -0.0780576 0.0382547 0.0192373 0.0083135 -0.0022744
S 3.3483330D+03 0.2808028 -0.1385571 0.0694037 0.0349928 0.0151275 -0.0041435
S 1.4528423D+03 0.3352020 -0.2013294 0.1038161 0.0529702 0.0229706 -0.0062853
S 6.4758292D+02 0.2047319 -0.0878313 0.0427271 0.0210083 0.0090256 -0.0024794
S 2.6628397D+02 0.0305218 0.4157540 -0.3428243 -0.1944413 -0.0865115 0.0238209
S 1.2175325D+02 -0.0035003 0.6128134 -0.6618115 -0.4141143 -0.1889554 0.0521324
S 5.0355493D+01 0.0018808 0.1431181 0.2681648 0.2812560 0.1440265 -0.0403853
S 2.6104885D+01 -0.0012244 -0.0207381 0.9301988 1.1307309 0.6114106 -0.1741004
S 1.0566874D+01 0.0006048 0.0080245 0.1705558 -0.3910475 -0.3347088 0.1021631
S 5.3726006D+00 -0.0003048 -0.0038940 -0.0221410 -1.0274633 -1.0340742 0.3326120
S 1.6183897D+00 0.0001045 0.0012558 0.0058349 -0.0853460 0.7834060 -0.3660667
S 7.5175030D-01 -0.0000512 -0.0006011 -0.0027480 0.0199194 0.6362243 -0.3587159
S 1.5000327D-01 0.0000121 0.0001426 0.0006166 -0.0037928 0.0254508 0.5528581
S 5.2826349D-02 -0.0000048 -0.0000567 -0.0002439 0.0014618 -0.0054577 0.6337879
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -461.5483100 -107.2270300 -22.1616220 -2.7427377
P 5.2550552D+07 0.0000142 -0.0000073 -0.0000036 -0.0000014
P 7.3441452D+06 0.0000469 -0.0000241 -0.0000120 -0.0000048
P 1.5427204D+06 0.0001321 -0.0000680 -0.0000338 -0.0000134
P 3.9776968D+05 0.0003565 -0.0001839 -0.0000913 -0.0000363
P 1.1892102D+05 0.0009392 -0.0004859 -0.0002415 -0.0000960
P 3.9903694D+04 0.0025035 -0.0013009 -0.0006473 -0.0002576
P 1.4671297D+04 0.0068095 -0.0035622 -0.0017749 -0.0007063
P 5.8432763D+03 0.0186032 -0.0098375 -0.0049157 -0.0019580
P 2.5019242D+03 0.0491931 -0.0264828 -0.0132844 -0.0052941
P 1.1429128D+03 0.1182335 -0.0656241 -0.0331833 -0.0132543
P 5.5015701D+02 0.2363550 -0.1370425 -0.0700092 -0.0280090
P 2.7617684D+02 0.3435252 -0.2083234 -0.1079144 -0.0433576
P 1.4347346D+02 0.2967303 -0.1396647 -0.0643466 -0.0249786
P 7.6033991D+01 0.1163448 0.1871178 0.1505124 0.0657565
P 4.1438478D+01 0.0121925 0.5068619 0.4183377 0.1870340
P 2.2907685D+01 0.0012133 0.3641875 0.2342097 0.0912229
P 1.2526282D+01 -0.0006479 0.0849703 -0.3722602 -0.2269354
P 6.7923370D+00 0.0002882 0.0046080 -0.6082638 -0.4193234
P 3.6542217D+00 -0.0002069 0.0007149 -0.2484760 -0.0939975
P 1.9405845D+00 0.0001075 -0.0002164 -0.0243354 0.4715999
P 9.6818459D-01 -0.0000418 0.0000283 -0.0019714 0.5474702
P 4.5156405D-01 0.0000153 -0.0000306 0.0000706 0.1994192
P 1.6468148D-01 -0.0000029 0.0000026 -0.0000521 0.0140070
D 3D 4D 5D
BASIS/ORB.ENERGY -84.0149930 -13.4485390 -0.4523359
D 1.6934048D+04 0.0001424 -0.0000737 0.0000217
D 4.4539466D+03 0.0009786 -0.0005069 0.0001487
D 1.5803312D+03 0.0053527 -0.0027921 0.0008242
D 6.5318404D+02 0.0235748 -0.0123786 0.0036417
D 2.9776176D+02 0.0800280 -0.0427365 0.0126669
D 1.4494472D+02 0.2027544 -0.1098954 0.0324952
D 7.3143912D+01 0.3530829 -0.1882611 0.0559134
D 3.7729467D+01 0.3623977 -0.1453565 0.0389939
D 1.9439955D+01 0.1664797 0.1755918 -0.0697469
D 9.7693369D+00 0.0237466 0.4946741 -0.1828869
D 4.8084185D+00 0.0010826 0.3941129 -0.1090222
D 2.2101367D+00 0.0000684 0.0909117 0.2270153
D 9.7822853D-01 0.0000242 0.0011783 0.4629546
D 3.9580645D-01 -0.0000113 0.0010697 0.3983602
D 1.4203377D-01 0.0000032 -0.0002709 0.1653877
F 4F
BASIS/ORB.ENERGY -3.7885708
F 1.2733749D+03 0.0001814
F 4.3181235D+02 0.0017153
F 1.8223462D+02 0.0101823
F 8.5326812D+01 0.0417933
F 4.1900789D+01 0.1208065
F 2.1305811D+01 0.2457928
F 1.0796232D+01 0.3467892
F 5.3227245D+00 0.3354098
F 2.4860055D+00 0.1917093
F 1.0232078D+00 0.0476742
-------------------------------------------------------------------------------------------------------
MERCURY [XE]4F(14)6S(2)5D(10), 1S
CHARGE = 80.000000
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 0 0 0
OPEN SHELL OCCUPATION NUMBER 0 0 0 0
*** FINAL SCF RESULTS ***
E =-19626.258988046
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -3073.0571000 -550.1964500 -133.1302900 -30.6573580 -5.1029328 -0.3265558
S 1.9277921D+11 0.0000048 -0.0000019 0.0000009 0.0000005 0.0000002 -0.0000001
S 1.9187256D+10 0.0000185 -0.0000073 0.0000035 0.0000017 0.0000008 -0.0000002
S 3.0313463D+09 0.0000559 -0.0000219 0.0000105 0.0000053 0.0000023 -0.0000007
S 6.0468256D+08 0.0001482 -0.0000580 0.0000278 0.0000139 0.0000061 -0.0000018
S 1.4229863D+08 0.0003555 -0.0001389 0.0000667 0.0000334 0.0000146 -0.0000042
S 3.7651363D+07 0.0008003 -0.0003127 0.0001500 0.0000752 0.0000329 -0.0000096
S 1.0819765D+07 0.0017344 -0.0006776 0.0003252 0.0001630 0.0000713 -0.0000207
S 3.3141332D+06 0.0035956 -0.0014079 0.0006758 0.0003388 0.0001482 -0.0000430
S 1.0841614D+06 0.0071865 -0.0028224 0.0013558 0.0006797 0.0002974 -0.0000864
S 3.7243776D+05 0.0142177 -0.0056305 0.0027071 0.0013577 0.0005942 -0.0001726
S 1.3349760D+05 0.0275895 -0.0110390 0.0053207 0.0026690 0.0011679 -0.0003392
S 5.0068919D+04 0.0526989 -0.0215973 0.0104388 0.0052434 0.0022957 -0.0006667
S 1.9574362D+04 0.0990874 -0.0418688 0.0203814 0.0102448 0.0044844 -0.0013028
S 7.9576083D+03 0.1781986 -0.0806482 0.0396122 0.0199867 0.0087616 -0.0025449
S 3.3486115D+03 0.2849383 -0.1419169 0.0712703 0.0360695 0.0158121 -0.0045947
S 1.4564912D+03 0.3309280 -0.1998867 0.1033077 0.0528870 0.0232746 -0.0067655
S 6.5379251D+02 0.1966102 -0.0780779 0.0368433 0.0179699 0.0077737 -0.0022524
S 2.7233151D+02 0.0287666 0.4210573 -0.3490562 -0.1990478 -0.0898007 0.0262112
S 1.2503871D+02 -0.0030884 0.6056553 -0.6563680 -0.4124551 -0.1912730 0.0561488
S 5.2166627D+01 0.0016468 0.1411578 0.2714720 0.2847221 0.1488208 -0.0446886
S 2.7064125D+01 -0.0010766 -0.0198110 0.9260369 1.1337082 0.6220237 -0.1877524
S 1.1086042D+01 0.0005394 0.0078225 0.1736701 -0.3746736 -0.3241773 0.1040229
S 5.6518041D+00 -0.0002751 -0.0038452 -0.0219928 -1.0396882 -1.0745926 0.3725489
S 1.7715031D+00 0.0000983 0.0012905 0.0060698 -0.0913748 0.7371335 -0.3780950
S 8.4168566D-01 -0.0000478 -0.0006122 -0.0028308 0.0201248 0.6938915 -0.4064625
S 1.7000436D-01 0.0000108 0.0001388 0.0006031 -0.0035967 0.0293632 0.6083517
S 5.9566537D-02 -0.0000042 -0.0000543 -0.0002353 0.0013506 -0.0069353 0.5961531
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -476.1401400 -111.3167400 -23.3585200 -3.0452764
P 6.0414736D+07 0.0000137 -0.0000071 -0.0000035 0.0000014
P 8.2308540D+06 0.0000468 -0.0000241 -0.0000120 0.0000049
P 1.6574806D+06 0.0001357 -0.0000700 -0.0000349 0.0000141
P 4.1752952D+05 0.0003682 -0.0001903 -0.0000949 0.0000384
P 1.2258379D+05 0.0009813 -0.0005088 -0.0002539 0.0001029
P 4.0494991D+04 0.0026389 -0.0013750 -0.0006871 0.0002782
P 1.4758870D+04 0.0071463 -0.0037482 -0.0018755 0.0007603
P 5.8874150D+03 0.0192702 -0.0102234 -0.0051311 0.0020791
P 2.5253016D+03 0.0508632 -0.0274635 -0.0138362 0.0056190
P 1.1502125D+03 0.1224527 -0.0682481 -0.0346731 0.0140833
P 5.5102488D+02 0.2441106 -0.1420711 -0.0729174 0.0297548
P 2.7459985D+02 0.3518474 -0.2140566 -0.1113721 0.0454176
P 1.4058609D+02 0.2945605 -0.1259529 -0.0551175 0.0217686
P 7.2343928D+01 0.1020912 0.2513864 0.1995835 -0.0897832
P 3.8501327D+01 0.0059286 0.5443365 0.4574091 -0.2067098
P 2.0598712D+01 0.0015859 0.3052960 0.1108545 -0.0306609
P 1.0845765D+01 -0.0010106 0.0455138 -0.5436245 0.3484713
P 5.6872593D+00 0.0005144 0.0019414 -0.5549956 0.3931511
P 2.7468201D+00 -0.0003698 -0.0000921 -0.1239789 -0.1988091
P 1.4989635D+00 0.0002880 0.0000986 0.0080284 -0.5395299
P 8.2735001D-01 -0.0001654 -0.0001250 -0.0063407 -0.3543090
P 4.5652704D-01 0.0000640 0.0000358 0.0018629 -0.1363996
P 1.9008268D-01 -0.0000108 -0.0000084 -0.0002962 -0.0153630
D 3D 4D 5D
BASIS/ORB.ENERGY -87.3763020 -14.3495760 -0.6031993
D 1.7129664D+04 0.0001520 -0.0000792 0.0000247
D 4.4531659D+03 0.0010379 -0.0005412 0.0001680
D 1.6017309D+03 0.0054825 -0.0028820 0.0009003
D 6.6526822D+02 0.0242085 -0.0127967 0.0039841
D 3.0116853D+02 0.0835857 -0.0450008 0.0141163
D 1.4532736D+02 0.2115948 -0.1154582 0.0361355
D 7.3035413D+01 0.3601804 -0.1930151 0.0606433
D 3.7706699D+01 0.3550477 -0.1358705 0.0376130
D 1.9502164D+01 0.1557255 0.1933777 -0.0807351
D 9.8922531D+00 0.0213432 0.4941549 -0.1945217
D 4.9397414D+00 0.0010510 0.3793341 -0.1073075
D 2.3245438D+00 0.0000357 0.0873260 0.2413619
D 1.0531057D+00 0.0000335 0.0017496 0.4720389
D 4.4136883D-01 -0.0000154 0.0008798 0.3843347
D 1.6624377D-01 0.0000044 -0.0002191 0.1403632
F 4F
BASIS/ORB.ENERGY -4.3870032
F 1.3232654D+03 0.0001859
F 4.4237913D+02 0.0017978
F 1.8499816D+02 0.0108977
F 8.6046064D+01 0.0446719
F 4.2132399D+01 0.1285281
F 2.1345359D+01 0.2571650
F 1.0820075D+01 0.3504523
F 5.3886113D+00 0.3240899
F 2.5606799D+00 0.1767002
F 1.0806275D+00 0.0414019
-------------------------------------------------------------------------------------------------------
TALLIUM [XE]4F(14)6S(2)5D(10)6P(1), 2P
CHARGE = 81.000000
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 1 0 0
*** FINAL SCF RESULTS ***
E =-20250.536178182
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -3163.1227000 -568.8153900 -138.3895800 -32.3052130 -5.6204574 -0.4477927
S 2.0232234D+11 0.0000049 -0.0000020 0.0000009 0.0000005 0.0000002 -0.0000001
S 2.0259966D+10 0.0000194 -0.0000076 0.0000037 0.0000018 0.0000008 -0.0000003
S 3.1155926D+09 0.0000589 -0.0000232 0.0000112 0.0000056 0.0000025 -0.0000008
S 6.2557525D+08 0.0001544 -0.0000607 0.0000292 0.0000147 0.0000065 -0.0000021
S 1.4547281D+08 0.0003784 -0.0001486 0.0000714 0.0000359 0.0000159 -0.0000050
S 3.7733841D+07 0.0008566 -0.0003363 0.0001616 0.0000813 0.0000360 -0.0000114
S 1.0816442D+07 0.0018224 -0.0007155 0.0003439 0.0001729 0.0000766 -0.0000243
S 3.3427946D+06 0.0037523 -0.0014765 0.0007098 0.0003570 0.0001582 -0.0000501
S 1.0912002D+06 0.0075605 -0.0029842 0.0014360 0.0007222 0.0003200 -0.0001013
S 3.7312667D+05 0.0148869 -0.0059256 0.0028535 0.0014357 0.0006363 -0.0002014
S 1.3376345D+05 0.0287256 -0.0115558 0.0055804 0.0028085 0.0012446 -0.0003941
S 5.0138728D+04 0.0547081 -0.0225488 0.0109156 0.0055008 0.0024390 -0.0007721
S 1.9591169D+04 0.1022663 -0.0434934 0.0212223 0.0107032 0.0047453 -0.0015027
S 7.9642342D+03 0.1824064 -0.0831624 0.0409096 0.0207111 0.0091943 -0.0029113
S 3.3517937D+03 0.2885887 -0.1449644 0.0730607 0.0371049 0.0164771 -0.0052192
S 1.4563509D+03 0.3288787 -0.1999118 0.1033376 0.0530908 0.0236593 -0.0074977
S 6.5426556D+02 0.1875835 -0.0649282 0.0292836 0.0139491 0.0060705 -0.0019127
S 2.7473519D+02 0.0258506 0.4370450 -0.3673927 -0.2107336 -0.0964115 0.0306857
S 1.2626532D+02 -0.0025473 0.5953146 -0.6444320 -0.4077197 -0.1917213 0.0614042
S 5.1889216D+01 0.0013419 0.1321277 0.3299261 0.3461136 0.1834259 -0.0601508
S 2.7235744D+01 -0.0009176 -0.0220325 0.8882331 1.1028152 0.6165371 -0.2033835
S 1.1391258D+01 0.0004701 0.0087239 0.1595825 -0.4203519 -0.3643050 0.1279454
S 5.8286016D+00 -0.0002418 -0.0043187 -0.0188419 -1.0143592 -1.0808052 0.4134512
S 1.9124685D+00 0.0000899 0.0015119 0.0053556 -0.0906026 0.7225900 -0.4115964
S 9.2040810D-01 -0.0000436 -0.0007146 -0.0024829 0.0185761 0.7254344 -0.4721318
S 1.9733417D-01 0.0000101 0.0001666 0.0005384 -0.0033675 0.0320290 0.6926824
S 7.2144355D-02 -0.0000040 -0.0000650 -0.0002092 0.0012580 -0.0074970 0.5425239
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -491.0924400 -115.5901600 -24.6783600 -3.4422544 -0.1853159
P 5.8291947D+07 0.0000148 -0.0000077 -0.0000038 -0.0000016 -0.0000003
P 8.2641230D+06 0.0000488 -0.0000252 -0.0000126 -0.0000052 -0.0000011
P 1.6903653D+06 0.0001416 -0.0000732 -0.0000366 -0.0000151 -0.0000033
P 4.2472689D+05 0.0003866 -0.0002003 -0.0001003 -0.0000413 -0.0000089
P 1.2380619D+05 0.0010361 -0.0005386 -0.0002699 -0.0001113 -0.0000240
P 4.0665653D+04 0.0027803 -0.0014524 -0.0007288 -0.0003005 -0.0000647
P 1.4806764D+04 0.0075085 -0.0039498 -0.0019849 -0.0008194 -0.0001771
P 5.8925590D+03 0.0202442 -0.0107712 -0.0054295 -0.0022399 -0.0004818
P 2.5261879D+03 0.0530325 -0.0287421 -0.0145457 -0.0060166 -0.0013027
P 1.1515387D+03 0.1267631 -0.0709091 -0.0361911 -0.0149662 -0.0032146
P 5.5121142D+02 0.2507398 -0.1466319 -0.0756259 -0.0314418 -0.0068320
P 2.7432566D+02 0.3546127 -0.2158155 -0.1127136 -0.0467684 -0.0099787
P 1.4047882D+02 0.2862328 -0.1146938 -0.0480971 -0.0191806 -0.0044061
P 7.2605915D+01 0.0943754 0.2713228 0.2155055 0.0990238 0.0223619
P 3.8658712D+01 0.0054973 0.5454847 0.4627823 0.2128632 0.0451224
P 2.0617630D+01 0.0010810 0.2901805 0.0731162 0.0110362 0.0045233
P 1.0661808D+01 -0.0006607 0.0391242 -0.5940807 -0.3949060 -0.0962051
P 5.5055026D+00 0.0002638 0.0009796 -0.5221408 -0.3732876 -0.0781728
P 2.5985549D+00 -0.0001356 0.0000710 -0.0867649 0.3571719 0.0902151
P 1.2618990D+00 0.0000689 -0.0000768 0.0020807 0.6530451 0.2296542
P 5.6273636D-01 -0.0000204 -0.0000085 -0.0012734 0.2478368 0.0039346
P 1.4545317D-01 0.0000049 -0.0000008 0.0002434 0.0105861 -0.5371463
P 4.4688491D-02 -0.0000016 0.0000003 -0.0000713 -0.0011766 -0.5780662
D 3D 4D 5D
BASIS/ORB.ENERGY -90.8997560 -15.3657180 -0.8407541
D 1.6081381D+04 0.0001777 -0.0000932 0.0000306
D 4.2201581D+03 0.0012224 -0.0006424 0.0002109
D 1.5131209D+03 0.0064335 -0.0034052 0.0011195
D 6.4035780D+02 0.0263684 -0.0140561 0.0046265
D 3.0042141D+02 0.0835721 -0.0453266 0.0149709
D 1.5037046D+02 0.2005541 -0.1102612 0.0364950
D 7.7992852D+01 0.3389594 -0.1832761 0.0605379
D 4.1314732D+01 0.3528276 -0.1478655 0.0451564
D 2.1882602D+01 0.1764007 0.1411941 -0.0666511
D 1.1372795D+01 0.0310244 0.4572373 -0.1886690
D 5.8559360D+00 0.0015208 0.4137543 -0.1528662
D 2.9260748D+00 0.0001800 0.1301775 0.1658117
D 1.3535144D+00 0.0000002 0.0090632 0.4730925
D 5.7731191D-01 -0.0000017 0.0003209 0.4314314
D 2.2032967D-01 0.0000005 -0.0000551 0.1550957
F 4F
BASIS/ORB.ENERGY -5.0980388
F 1.6622083D+03 0.0001367
F 4.8485710D+02 0.0017460
F 1.9046172D+02 0.0116968
F 8.6394508D+01 0.0487388
F 4.1945751D+01 0.1382036
F 2.1263502D+01 0.2666840
F 1.0852911D+01 0.3506886
F 5.4735966D+00 0.3124238
F 2.6447503D+00 0.1636205
F 1.1422553D+00 0.0363133
-------------------------------------------------------------------------------------------------------
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
-------------------------------------------------------------------------------------------------------
BISMUTH [XE]4F(14)6S(2)5D(10)6P(3), 4S
CHARGE = 83.000000
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 3 0 0
*** FINAL SCF RESULTS ***
E =-21537.718824263
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -3348.6733000 -607.4221600 -149.3317600 -35.7438400 -6.6802339 -0.6777410
S 2.4062858D+11 0.0000052 -0.0000021 0.0000010 0.0000005 0.0000002 -0.0000001
S 2.2809639D+10 0.0000209 -0.0000084 0.0000040 0.0000020 0.0000009 -0.0000003
S 3.4462821D+09 0.0000641 -0.0000255 0.0000123 0.0000062 0.0000028 -0.0000010
S 6.7450223D+08 0.0001697 -0.0000674 0.0000325 0.0000165 0.0000075 -0.0000026
S 1.5569479D+08 0.0004082 -0.0001619 0.0000781 0.0000395 0.0000179 -0.0000063
S 4.0651160D+07 0.0009166 -0.0003635 0.0001752 0.0000887 0.0000403 -0.0000141
S 1.1560254D+07 0.0019732 -0.0007825 0.0003773 0.0001909 0.0000867 -0.0000304
S 3.5127552D+06 0.0040948 -0.0016273 0.0007848 0.0003972 0.0001804 -0.0000633
S 1.1280140D+06 0.0082640 -0.0032951 0.0015906 0.0008051 0.0003656 -0.0001283
S 3.8096930D+05 0.0162385 -0.0065289 0.0031541 0.0015972 0.0007254 -0.0002547
S 1.3537905D+05 0.0311545 -0.0126716 0.0061398 0.0031097 0.0014125 -0.0004959
S 5.0527834D+04 0.0587303 -0.0244766 0.0118896 0.0060306 0.0027403 -0.0009620
S 1.9697323D+04 0.1087496 -0.0468732 0.0229602 0.0116545 0.0052964 -0.0018598
S 7.9790262D+03 0.1917033 -0.0886288 0.0437756 0.0223130 0.0101515 -0.0035644
S 3.3497459D+03 0.2954804 -0.1511730 0.0765993 0.0391588 0.0178282 -0.0062628
S 1.4574575D+03 0.3218529 -0.1970457 0.1021102 0.0528505 0.0241355 -0.0084806
S 6.5841402D+02 0.1706225 -0.0410043 0.0145294 0.0059105 0.0025158 -0.0008719
S 2.8409184D+02 0.0212850 0.4522740 -0.3861499 -0.2235245 -0.1050215 0.0371087
S 1.3178503D+02 -0.0014845 0.5767410 -0.6265485 -0.4011761 -0.1936933 0.0688394
S 5.4629074D+01 0.0006907 0.1247582 0.3625899 0.3854326 0.2098903 -0.0764040
S 2.8745817D+01 -0.0004743 -0.0210439 0.8679192 1.0871696 0.6276842 -0.2310092
S 1.2110242D+01 0.0002447 0.0086391 0.1550723 -0.4423393 -0.3989302 0.1579308
S 6.3011136D+00 -0.0001276 -0.0044625 -0.0195680 -1.0007806 -1.1098849 0.4780398
S 2.1494104D+00 0.0000502 0.0016683 0.0058286 -0.0951042 0.7266775 -0.4736337
S 1.0677106D+00 -0.0000257 -0.0008274 -0.0028274 0.0199660 0.7456398 -0.5635569
S 2.6714109D-01 0.0000064 0.0002068 0.0006594 -0.0038145 0.0341511 0.7428017
S 1.0206999D-01 -0.0000024 -0.0000763 -0.0002405 0.0013457 -0.0067402 0.5496555
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -521.8184100 -124.4208700 -27.4160290 -4.2402153 -0.3165808
P 5.8730496D+07 0.0000167 -0.0000087 -0.0000044 -0.0000019 0.0000005
P 8.3144760D+06 0.0000550 -0.0000285 -0.0000144 -0.0000061 0.0000017
P 1.6976188D+06 0.0001591 -0.0000827 -0.0000417 -0.0000178 0.0000049
P 4.2605330D+05 0.0004333 -0.0002256 -0.0001139 -0.0000486 0.0000135
P 1.2403012D+05 0.0011585 -0.0006052 -0.0003058 -0.0001307 0.0000362
P 4.0689092D+04 0.0030952 -0.0016254 -0.0008223 -0.0003511 0.0000971
P 1.4811776D+04 0.0083078 -0.0043944 -0.0022272 -0.0009527 0.0002641
P 5.8931265D+03 0.0222471 -0.0119101 -0.0060541 -0.0025860 0.0007149
P 2.5262925D+03 0.0576904 -0.0314825 -0.0160772 -0.0068937 0.0019134
P 1.1517227D+03 0.1359504 -0.0766581 -0.0394719 -0.0168975 0.0046680
P 5.5107472D+02 0.2631128 -0.1551600 -0.0808224 -0.0348643 0.0097017
P 2.7424988D+02 0.3577030 -0.2179129 -0.1145143 -0.0490821 0.0135025
P 1.4046722D+02 0.2708886 -0.0898191 -0.0323702 -0.0130153 0.0037963
P 7.2494510D+01 0.0805910 0.3161062 0.2537027 0.1218684 -0.0349063
P 3.8653022D+01 0.0034574 0.5414060 0.4636939 0.2195562 -0.0605793
P 2.0583442D+01 0.0009676 0.2538328 -0.0014026 -0.0283727 0.0069816
P 1.0692111D+01 -0.0006159 0.0286534 -0.6338195 -0.4543278 0.1408678
P 5.5586880D+00 0.0002436 0.0010496 -0.4704317 -0.3259136 0.0897324
P 2.5810616D+00 -0.0001179 -0.0001772 -0.0649156 0.4907571 -0.1803802
P 1.2386791D+00 0.0000650 0.0000176 0.0029674 0.6267627 -0.2908346
P 5.5495678D-01 -0.0000237 -0.0000359 -0.0013690 0.1528430 0.0598137
P 1.9599244D-01 0.0000078 0.0000101 0.0004003 0.0034033 0.6307895
P 6.9345825D-02 -0.0000023 -0.0000028 -0.0001101 0.0003251 0.4585952
D 3D 4D 5D
BASIS/ORB.ENERGY -98.1628420 -17.4708320 -1.3085010
D 1.6038922D+04 0.0002052 0.0001091 0.0000390
D 4.1627671D+03 0.0014278 0.0007604 0.0002711
D 1.4932680D+03 0.0073787 0.0039615 0.0014191
D 6.3617893D+02 0.0294442 0.0159166 0.0056911
D 3.0019669D+02 0.0911349 0.0502071 0.0180813
D 1.5071473D+02 0.2137840 0.1190729 0.0427922
D 7.8150152D+01 0.3500132 0.1909388 0.0687929
D 4.1403834D+01 0.3426366 0.1324741 0.0415923
D 2.1913244D+01 0.1573210 -0.1811124 -0.0894072
D 1.1392226D+01 0.0242163 -0.4789062 -0.2199987
D 5.8708730D+00 0.0011899 -0.3857984 -0.1352772
D 2.9079721D+00 0.0000524 -0.1015090 0.2397726
D 1.3928501D+00 0.0000290 -0.0042943 0.4964586
D 6.3220087D-01 -0.0000148 -0.0006428 0.3725961
D 2.5747463D-01 0.0000048 0.0001865 0.1007645
F 4F
BASIS/ORB.ENERGY -6.5858355
F 1.2931490D+03 0.0002558
F 4.4245050D+02 0.0023003
F 1.8992104D+02 0.0127464
F 9.1584137D+01 0.0469483
F 4.7062874D+01 0.1226971
F 2.5131198D+01 0.2368570
F 1.3357806D+01 0.3323572
F 6.9337984D+00 0.3267702
F 3.4247290D+00 0.1915664
F 1.5159795D+00 0.0472214
-------------------------------------------------------------------------------------------------------
POLONIUM [XE]4F(14)6S(2)5D(10)6P(4), 3P
CHARGE = 84.000000
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 4 0 0
*** FINAL SCF RESULTS ***
E =-22200.901491442
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -3444.2577000 -627.4569000 -155.0447400 -37.5602610 -7.2474170 -0.8069083
S 3.0382570D+11 0.0000048 -0.0000019 0.0000009 0.0000005 0.0000002 -0.0000001
S 2.7956576D+10 0.0000197 -0.0000079 0.0000038 0.0000019 0.0000009 -0.0000003
S 4.2117674D+09 0.0000604 -0.0000242 0.0000117 0.0000059 0.0000027 -0.0000010
S 8.0736545D+08 0.0001634 -0.0000653 0.0000315 0.0000160 0.0000074 -0.0000027
S 1.8111687D+08 0.0004029 -0.0001607 0.0000776 0.0000394 0.0000181 -0.0000066
S 4.5526749D+07 0.0009292 -0.0003704 0.0001788 0.0000908 0.0000417 -0.0000152
S 1.2517696D+07 0.0020275 -0.0008081 0.0003903 0.0001981 0.0000910 -0.0000332
S 3.7074113D+06 0.0042465 -0.0016959 0.0008191 0.0004158 0.0001911 -0.0000697
S 1.1679185D+06 0.0085950 -0.0034445 0.0016652 0.0008454 0.0003885 -0.0001417
S 3.8953830D+05 0.0169227 -0.0068379 0.0033087 0.0016806 0.0007723 -0.0002818
S 1.3667635D+05 0.0326655 -0.0133600 0.0064833 0.0032940 0.0015138 -0.0005524
S 5.0455141D+04 0.0614453 -0.0257552 0.0125337 0.0063770 0.0029320 -0.0010699
S 1.9602527D+04 0.1123946 -0.0487922 0.0239424 0.0121927 0.0056061 -0.0020461
S 7.9710239D+03 0.1947132 -0.0906684 0.0448853 0.0229515 0.0105667 -0.0038569
S 3.3738125D+03 0.2944813 -0.1518290 0.0770778 0.0395374 0.0182102 -0.0066484
S 1.4802229D+03 0.3167270 -0.1938059 0.1005746 0.0522030 0.0241321 -0.0088168
S 6.7243376D+02 0.1669655 -0.0361167 0.0111321 0.0040859 0.0016603 -0.0005851
S 2.9333007D+02 0.0208236 0.4495644 -0.3840997 -0.2232654 -0.1061167 0.0389676
S 1.3654197D+02 -0.0012323 0.5742945 -0.6258622 -0.4017946 -0.1965594 0.0726942
S 5.7353962D+01 0.0005384 0.1265780 0.3420448 0.3647165 0.2017815 -0.0765931
S 3.0110985D+01 -0.0003634 -0.0195999 0.8795857 1.1044973 0.6449129 -0.2468811
S 1.2713100D+01 0.0001847 0.0081864 0.1638702 -0.4093619 -0.3759616 0.1548009
S 6.6407521D+00 -0.0000958 -0.0042969 -0.0211110 -1.0221881 -1.1530134 0.5204407
S 2.3100669D+00 0.0000387 0.0016530 0.0065167 -0.1021076 0.6928898 -0.4791788
S 1.1662976D+00 -0.0000200 -0.0008254 -0.0031809 0.0209272 0.7867820 -0.6215269
S 2.9978687D-01 0.0000049 0.0002046 0.0007371 -0.0038783 0.0373421 0.7773932
S 1.1596341D-01 -0.0000018 -0.0000747 -0.0002651 0.0013525 -0.0071767 0.5382406
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -537.6207900 -129.0034700 -28.8578870 -4.6665868 -0.3386646
P 5.8771546D+07 0.0000178 -0.0000092 -0.0000047 -0.0000020 0.0000006
P 8.3373778D+06 0.0000582 -0.0000303 -0.0000153 -0.0000067 0.0000020
P 1.7039690D+06 0.0001685 -0.0000877 -0.0000444 -0.0000193 0.0000057
P 4.2638362D+05 0.0004596 -0.0002399 -0.0001216 -0.0000528 0.0000156
P 1.2401720D+05 0.0012229 -0.0006404 -0.0003249 -0.0001411 0.0000417
P 4.0735342D+04 0.0032605 -0.0017166 -0.0008720 -0.0003784 0.0001118
P 1.4808201D+04 0.0087464 -0.0046389 -0.0023609 -0.0010264 0.0003038
P 5.8914147D+03 0.0232857 -0.0125051 -0.0063829 -0.0027709 0.0008187
P 2.5271432D+03 0.0600881 -0.0328996 -0.0168747 -0.0073545 0.0021794
P 1.1516893D+03 0.1407540 -0.0796884 -0.0412119 -0.0179319 0.0052963
P 5.5083106D+02 0.2691724 -0.1593512 -0.0834037 -0.0365769 0.0108619
P 2.7424247D+02 0.3583331 -0.2182672 -0.1150180 -0.0500751 0.0147459
P 1.4053069D+02 0.2630790 -0.0763417 -0.0236269 -0.0092096 0.0028432
P 7.2403607D+01 0.0743873 0.3381699 0.2732263 0.1336992 -0.0407371
P 3.8646565D+01 0.0025398 0.5359303 0.4602396 0.2211674 -0.0656016
P 2.0596185D+01 0.0009741 0.2366758 -0.0386473 -0.0505653 0.0151426
P 1.0716990D+01 -0.0006256 0.0246953 -0.6498431 -0.4809440 0.1589953
P 5.5922886D+00 0.0002540 0.0009712 -0.4425905 -0.3008355 0.0891548
P 2.6258951D+00 -0.0001185 -0.0002208 -0.0564409 0.5387895 -0.2208009
P 1.2496708D+00 0.0000628 0.0000263 0.0019712 0.6197029 -0.3084173
P 5.3335520D-01 -0.0000236 -0.0000366 -0.0009625 0.1185091 0.1299016
P 2.0732843D-01 0.0000088 0.0000132 0.0003471 -0.0008086 0.6418193
P 7.3837681D-02 -0.0000025 -0.0000031 -0.0000792 0.0014109 0.4093100
D 3D 4D 5D
BASIS/ORB.ENERGY -101.9264300 -18.5836080 -1.5651969
D 1.5052151D+04 0.0002421 0.0001296 0.0000479
D 3.9204730D+03 0.0016823 0.0009023 0.0003335
D 1.4123766D+03 0.0086331 0.0046665 0.0017291
D 6.0132139D+02 0.0343397 0.0187162 0.0069386
D 2.8289619D+02 0.1042423 0.0579222 0.0215847
D 1.4261242D+02 0.2307574 0.1294098 0.0482252
D 7.5105906D+01 0.3486174 0.1895820 0.0704465
D 4.0961628D+01 0.3152420 0.1138226 0.0357265
D 2.2612538D+01 0.1463322 -0.1725186 -0.0890736
D 1.2214974D+01 0.0272006 -0.4477609 -0.2132599
D 6.5198907D+00 0.0010737 -0.3947626 -0.1589140
D 3.3539380D+00 0.0003291 -0.1257686 0.1923578
D 1.6411025D+00 -0.0000874 -0.0087691 0.4949382
D 7.5627550D-01 0.0000319 -0.0004547 0.4045763
D 3.0888188D-01 -0.0000076 0.0001444 0.1129348
F 4F
BASIS/ORB.ENERGY -7.3862853
F 1.2594186D+03 0.0002851
F 4.4454231D+02 0.0024693
F 1.8997698D+02 0.0138938
F 9.1459634D+01 0.0503162
F 4.7073097D+01 0.1298056
F 2.5139700D+01 0.2460219
F 1.3361140D+01 0.3377908
F 6.9399797D+00 0.3203836
F 3.4346690D+00 0.1758852
F 1.5357901D+00 0.0385673
-------------------------------------------------------------------------------------------------------
ASTATINE [XE]4F(14)6S(2)5D(10)6P(5), 2P
CHARGE = 85.000000
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 5 0 0
*** FINAL SCF RESULTS ***
E =-22877.462946821
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -3541.7540000 -647.9819500 -160.9099400 -39.4293890 -7.8273325 -0.9378230
S 3.7414834D+11 0.0000045 -0.0000018 0.0000009 0.0000005 0.0000002 -0.0000001
S 3.3690316D+10 0.0000190 -0.0000077 0.0000037 0.0000019 0.0000009 -0.0000003
S 4.8412550D+09 0.0000606 -0.0000244 0.0000118 0.0000060 0.0000028 -0.0000011
S 8.9721873D+08 0.0001646 -0.0000661 0.0000320 0.0000163 0.0000076 -0.0000028
S 1.9864780D+08 0.0004095 -0.0001642 0.0000794 0.0000404 0.0000188 -0.0000071
S 4.8611909D+07 0.0009637 -0.0003861 0.0001867 0.0000951 0.0000442 -0.0000166
S 1.3058480D+07 0.0021206 -0.0008496 0.0004109 0.0002092 0.0000972 -0.0000366
S 3.8005140D+06 0.0044484 -0.0017855 0.0008637 0.0004398 0.0002044 -0.0000769
S 1.1864105D+06 0.0089973 -0.0036245 0.0017549 0.0008937 0.0004153 -0.0001563
S 3.9248480D+05 0.0177172 -0.0071962 0.0034876 0.0017768 0.0008257 -0.0003108
S 1.3718448D+05 0.0340104 -0.0139887 0.0067988 0.0034651 0.0016104 -0.0006062
S 5.0505962D+04 0.0638670 -0.0269249 0.0131260 0.0066986 0.0031144 -0.0011723
S 1.9565763D+04 0.1161486 -0.0507755 0.0249587 0.0127516 0.0059301 -0.0022326
S 7.9541328D+03 0.1990973 -0.0933883 0.0463360 0.0237651 0.0110631 -0.0041657
S 3.3706250D+03 0.2967481 -0.1543718 0.0785342 0.0404285 0.0188386 -0.0070947
S 1.4821482D+03 0.3123966 -0.1912899 0.0994142 0.0517299 0.0241669 -0.0091095
S 6.7492787D+02 0.1593757 -0.0244239 0.0034218 -0.0000801 -0.0002556 0.0001244
S 2.9858232D+02 0.0187611 0.4544961 -0.3903937 -0.2282370 -0.1099071 0.0416413
S 1.3989204D+02 -0.0007169 0.5646204 -0.6178333 -0.3979641 -0.1968062 0.0751432
S 5.9474906D+01 0.0002182 0.1247198 0.3427436 0.3642442 0.2032600 -0.0797477
S 3.1239587D+01 -0.0001425 -0.0185626 0.8754682 1.1105290 0.6593097 -0.2607932
S 1.3498944D+01 0.0000610 0.0078262 0.1671667 -0.3774281 -0.3564354 0.1515910
S 7.0056646D+00 -0.0000253 -0.0039972 -0.0180999 -1.0500285 -1.1917131 0.5580548
S 2.4258219D+00 0.0000100 0.0015817 0.0058257 -0.1106201 0.6771838 -0.4964864
S 1.2592656D+00 -0.0000055 -0.0008137 -0.0029407 0.0244162 0.8033702 -0.6551792
S 3.2875923D-01 0.0000013 0.0001947 0.0006547 -0.0043174 0.0404592 0.8251939
S 1.2676301D-01 -0.0000005 -0.0000698 -0.0002298 0.0014826 -0.0078505 0.5103085
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -553.7058200 -133.6851700 -30.3353650 -5.0991025 -0.3781844
P 5.9841748D+07 0.0000188 -0.0000098 -0.0000050 -0.0000022 0.0000007
P 8.3625162D+06 0.0000622 -0.0000324 -0.0000165 -0.0000073 0.0000023
P 1.6980399D+06 0.0001791 -0.0000934 -0.0000475 -0.0000209 0.0000066
P 4.2687615D+05 0.0004841 -0.0002532 -0.0001289 -0.0000568 0.0000178
P 1.2433022D+05 0.0012918 -0.0006782 -0.0003455 -0.0001523 0.0000477
P 4.0717501D+04 0.0034413 -0.0018164 -0.0009263 -0.0004081 0.0001277
P 1.4805256D+04 0.0091874 -0.0048863 -0.0024972 -0.0011024 0.0003453
P 5.8903715D+03 0.0243768 -0.0131295 -0.0067284 -0.0029660 0.0009280
P 2.5270066D+03 0.0625826 -0.0343854 -0.0177153 -0.0078417 0.0024581
P 1.1518135D+03 0.1454005 -0.0826265 -0.0429089 -0.0189585 0.0059321
P 5.5101256D+02 0.2751000 -0.1635369 -0.0860171 -0.0383238 0.0120333
P 2.7402856D+02 0.3597847 -0.2187218 -0.1154676 -0.0509981 0.0159312
P 1.4024469D+02 0.2545979 -0.0618547 -0.0141865 -0.0049700 0.0015771
P 7.2321707D+01 0.0678117 0.3599589 0.2930719 0.1460568 -0.0469172
P 3.8604492D+01 0.0021048 0.5297901 0.4547741 0.2212291 -0.0699259
P 2.0568223D+01 0.0007849 0.2192792 -0.0769549 -0.0739793 0.0247308
P 1.0749893D+01 -0.0005258 0.0209625 -0.6616824 -0.5062567 0.1767011
P 5.6311137D+00 0.0002060 0.0009666 -0.4160274 -0.2709967 0.0856047
P 2.6656138D+00 -0.0000928 -0.0002719 -0.0491362 0.5823333 -0.2628843
P 1.2704067D+00 0.0000492 0.0000396 0.0013961 0.6004919 -0.3141660
P 5.2236762D-01 -0.0000184 -0.0000387 -0.0006831 0.0953848 0.2057816
P 2.1515015D-01 0.0000076 0.0000167 0.0002988 -0.0028335 0.6410537
P 7.8906102D-02 -0.0000021 -0.0000035 -0.0000551 0.0020169 0.3549004
D 3D 4D 5D
BASIS/ORB.ENERGY -105.7646500 -19.7231540 -1.8252321
D 1.4832407D+04 0.0002621 0.0001411 0.0000538
D 3.9078700D+03 0.0017875 0.0009650 0.0003679
D 1.4112105D+03 0.0091563 0.0049815 0.0019033
D 6.0080044D+02 0.0361421 0.0198353 0.0075863
D 2.8292304D+02 0.1087586 0.0608606 0.0233905
D 1.4257268D+02 0.2380447 0.1343290 0.0516469
D 7.5076715D+01 0.3525917 0.1920355 0.0734731
D 4.0964885D+01 0.3085505 0.1043202 0.0323314
D 2.2655401D+01 0.1376292 -0.1904419 -0.1006885
D 1.2231504D+01 0.0245076 -0.4583376 -0.2262519
D 6.5287509D+00 0.0007494 -0.3800637 -0.1504856
D 3.3725397D+00 0.0003436 -0.1122823 0.2301965
D 1.6422812D+00 -0.0001061 -0.0071963 0.5188759
D 7.5855452D-01 0.0000398 -0.0001948 0.3693258
D 3.1262997D-01 -0.0000094 0.0001064 0.0850109
F 4F
BASIS/ORB.ENERGY -8.2110314
F 1.3204374D+03 0.0002972
F 4.4350317D+02 0.0027449
F 1.8928527D+02 0.0150711
F 9.1264573D+01 0.0540350
F 4.6896839D+01 0.1383617
F 2.5042136D+01 0.2545829
F 1.3390283D+01 0.3376090
F 7.0365352D+00 0.3095451
F 3.5328137D+00 0.1646575
F 1.6070145D+00 0.0343919
-------------------------------------------------------------------------------------------------------
RADON [XE]4F(14)6S(2)5D(10)6P(6), 1S
CHARGE = 86.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 5 3 1
NUMBER OF OPEN SHELLS 0 0 0 0
OPEN SHELL OCCUPATION NUMBER 0 0 0 0
*** FINAL SCF RESULTS ***
E =-23567.609484250
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -3641.2041000 -669.0100600 -166.9307000 -41.3522570 -8.4207442 -1.0711905
S 3.8309454D+11 0.0000047 -0.0000019 0.0000009 0.0000005 0.0000002 -0.0000001
S 3.7743015D+10 0.0000183 -0.0000074 0.0000036 0.0000018 0.0000009 -0.0000003
S 5.7282393D+09 0.0000580 -0.0000235 0.0000114 0.0000058 0.0000027 -0.0000011
S 1.0223956D+09 0.0001684 -0.0000680 0.0000329 0.0000168 0.0000079 -0.0000031
S 2.1097773D+08 0.0004361 -0.0001758 0.0000852 0.0000435 0.0000204 -0.0000079
S 4.9758039D+07 0.0010209 -0.0004112 0.0001991 0.0001017 0.0000478 -0.0000184
S 1.3264302D+07 0.0022226 -0.0008951 0.0004336 0.0002214 0.0001040 -0.0000402
S 3.8529432D+06 0.0046602 -0.0018802 0.0009109 0.0004652 0.0002185 -0.0000844
S 1.1959811D+06 0.0094485 -0.0038263 0.0018554 0.0009476 0.0004451 -0.0001719
S 3.9361516D+05 0.0185490 -0.0075741 0.0036763 0.0018786 0.0008825 -0.0003407
S 1.3729434D+05 0.0354443 -0.0146616 0.0071373 0.0036483 0.0017139 -0.0006618
S 5.0442862D+04 0.0664139 -0.0281656 0.0137529 0.0070406 0.0033088 -0.0012777
S 1.9488573D+04 0.1201856 -0.0529114 0.0260593 0.0133522 0.0062768 -0.0024239
S 7.9189237D+03 0.2036474 -0.0962580 0.0478497 0.0246276 0.0115893 -0.0044772
S 3.3603232D+03 0.2992668 -0.1570658 0.0801248 0.0413540 0.0194794 -0.0075237
S 1.4780885D+03 0.3084285 -0.1889635 0.0981865 0.0513198 0.0242377 -0.0093773
S 6.7356917D+02 0.1507233 -0.0093943 -0.0062241 -0.0056373 -0.0029348 0.0011800
S 3.0098021D+02 0.0165005 0.4659998 -0.4047535 -0.2374487 -0.1156762 0.0449488
S 1.4163104D+02 -0.0003973 0.5515566 -0.6042136 -0.3928453 -0.1967285 0.0771687
S 6.0475585D+01 0.0000379 0.1170151 0.3757732 0.4044340 0.2287467 -0.0923228
S 3.1713839D+01 -0.0000245 -0.0170147 0.8609676 1.0911629 0.6572579 -0.2670538
S 1.3451924D+01 -0.0000012 0.0072515 0.1580014 -0.4437491 -0.4248309 0.1862661
S 7.1127543D+00 0.0000083 -0.0039218 -0.0215735 -1.0023039 -1.1712649 0.5703862
S 2.5331097D+00 -0.0000042 0.0015722 0.0068315 -0.1014290 0.7437199 -0.5657971
S 1.3035851D+00 0.0000020 -0.0008124 -0.0034552 0.0212399 0.7677939 -0.6560948
S 3.7059550D-01 -0.0000006 0.0002111 0.0008450 -0.0040509 0.0343690 0.8246451
S 1.4702438D-01 0.0000002 -0.0000734 -0.0002870 0.0013506 -0.0054074 0.5377367
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -570.0758300 -138.4666400 -31.8486000 -5.5384636 -0.4271703
P 5.8284769D+07 0.0000202 -0.0000105 -0.0000054 -0.0000024 0.0000008
P 8.3590590D+06 0.0000654 -0.0000341 -0.0000174 -0.0000078 0.0000025
P 1.7116933D+06 0.0001885 -0.0000986 -0.0000503 -0.0000225 0.0000073
P 4.2890530D+05 0.0005124 -0.0002687 -0.0001373 -0.0000614 0.0000200
P 1.2436687D+05 0.0013661 -0.0007189 -0.0003676 -0.0001646 0.0000536
P 4.0703208D+04 0.0036266 -0.0019192 -0.0009826 -0.0004396 0.0001431
P 1.4798949D+04 0.0096491 -0.0051452 -0.0026400 -0.0011834 0.0003854
P 5.8895427D+03 0.0255050 -0.0137802 -0.0070905 -0.0031740 0.0010333
P 2.5267687D+03 0.0651189 -0.0358936 -0.0185708 -0.0083471 0.0027196
P 1.1520800D+03 0.1501647 -0.0856790 -0.0446845 -0.0200511 0.0065305
P 5.5086762D+02 0.2811862 -0.1677457 -0.0886360 -0.0401046 0.0130822
P 2.7378326D+02 0.3602838 -0.2186699 -0.1156727 -0.0518527 0.0168850
P 1.3999795D+02 0.2463535 -0.0460065 -0.0035452 0.0000729 -0.0001265
P 7.2021978D+01 0.0616905 0.3829069 0.3143081 0.1593807 -0.0530638
P 3.8497829D+01 0.0014685 0.5196110 0.4450281 0.2191686 -0.0725656
P 2.0568014D+01 0.0007324 0.2022967 -0.1139189 -0.0979100 0.0351274
P 1.0836951D+01 -0.0004962 0.0180052 -0.6639089 -0.5243888 0.1899543
P 5.7335531D+00 0.0001919 0.0009942 -0.3952109 -0.2465968 0.0822038
P 2.7293647D+00 -0.0000820 -0.0003144 -0.0460831 0.6154591 -0.3008016
P 1.3042112D+00 0.0000426 0.0000517 0.0016574 0.5846871 -0.3125674
P 5.1568313D-01 -0.0000156 -0.0000408 -0.0007396 0.0784200 0.2898364
P 2.1858823D-01 0.0000070 0.0000180 0.0003357 -0.0053841 0.6282458
P 8.3562340D-02 -0.0000020 -0.0000049 -0.0000859 0.0016566 0.2965211
D 3D 4D 5D
BASIS/ORB.ENERGY -109.6773600 -20.8893950 -2.0892755
D 1.1985537D+04 0.0003847 0.0002086 0.0000818
D 3.3272140D+03 0.0023920 0.0013002 0.0005093
D 1.2849125D+03 0.0106311 0.0058274 0.0022914
D 5.7811528D+02 0.0385634 0.0213144 0.0083754
D 2.7989145D+02 0.1119638 0.0631354 0.0249778
D 1.4334261D+02 0.2393312 0.1357775 0.0536020
D 7.5989159D+01 0.3542057 0.1937962 0.0763474
D 4.1263308D+01 0.3093355 0.0975982 0.0291290
D 2.2443035D+01 0.1308845 -0.2182436 -0.1169099
D 1.2023139D+01 0.0195419 -0.4722406 -0.2423288
D 6.4285778D+00 0.0009770 -0.3545654 -0.1268595
D 3.3483726D+00 0.0000488 -0.0956042 0.2626725
D 1.6868048D+00 0.0000171 -0.0054017 0.5074467
D 8.1084410D-01 -0.0000088 -0.0002946 0.3461155
D 3.4433112D-01 0.0000042 0.0001464 0.0805606
F 4F
BASIS/ORB.ENERGY -9.0599406
F 1.2471719D+03 0.0003626
F 4.3085474D+02 0.0030971
F 1.8802375D+02 0.0161352
F 9.1574864D+01 0.0570172
F 4.7041485D+01 0.1461928
F 2.5009938D+01 0.2651702
F 1.3363832D+01 0.3396620
F 7.0932945D+00 0.2962044
F 3.6330615D+00 0.1522115
F 1.6982621D+00 0.0313477
-------------------------------------------------------------------------------------------------------
FRANCIUM [RN]7S(1), 2S
CHARGE = 87.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 35 26 18 13
NUMBER OF CLOSED SHELLS 6 5 3 1
NUMBER OF OPEN SHELLS 1 0 0 0
OPEN SHELL OCCUPATION NUMBER 1 0 0 0
*** FINAL SCF RESULTS ***
E =-24271.221986984
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -3742.8407000 -690.7409500 -173.2959800 -43.5147870 -9.2115927 -1.3522130 -0.1316408
S 3.2244469D+12 0.0000011 -0.0000005 0.0000002 0.0000001 -0.0000001 0.0000000 0.0000000
S 3.1047682D+11 0.0000047 -0.0000019 0.0000009 0.0000005 -0.0000002 0.0000001 0.0000000
S 4.8590502D+10 0.0000140 -0.0000057 0.0000028 0.0000014 -0.0000007 0.0000003 -0.0000001
S 1.0054799D+10 0.0000352 -0.0000143 0.0000070 0.0000036 -0.0000017 0.0000007 -0.0000002
S 2.5073787D+09 0.0000793 -0.0000322 0.0000156 0.0000080 -0.0000038 0.0000015 -0.0000004
S 7.2698514D+08 0.0001596 -0.0000647 0.0000314 0.0000161 -0.0000076 0.0000031 -0.0000008
S 2.4170350D+08 0.0002952 -0.0001196 0.0000580 0.0000297 -0.0000141 0.0000057 -0.0000014
S 8.6668624D+07 0.0005592 -0.0002265 0.0001098 0.0000563 -0.0000267 0.0000108 -0.0000027
S 3.0891912D+07 0.0011200 -0.0004534 0.0002199 0.0001126 -0.0000535 0.0000216 -0.0000054
S 1.0730469D+07 0.0022481 -0.0009104 0.0004416 0.0002262 -0.0001073 0.0000433 -0.0000108
S 3.7197889D+06 0.0044004 -0.0017848 0.0008660 0.0004436 -0.0002105 0.0000850 -0.0000211
S 1.3137931D+06 0.0084049 -0.0034208 0.0016608 0.0008508 -0.0004038 0.0001631 -0.0000405
S 4.7990107D+05 0.0154842 -0.0063440 0.0030836 0.0015801 -0.0007500 0.0003030 -0.0000751
S 1.8466920D+05 0.0273268 -0.0113186 0.0055117 0.0028254 -0.0013411 0.0005416 -0.0001344
S 7.5418635D+04 0.0464385 -0.0195771 0.0095627 0.0049068 -0.0023300 0.0009415 -0.0002335
S 3.2773337D+04 0.0756760 -0.0327558 0.0160722 0.0082533 -0.0039187 0.0015822 -0.0003928
S 1.5098341D+04 0.1186786 -0.0535182 0.0264537 0.0136176 -0.0064734 0.0026177 -0.0006485
S 7.2580686D+03 0.1789881 -0.0857279 0.0428356 0.0220893 -0.0104959 0.0042351 -0.0010532
S 3.5800878D+03 0.2445702 -0.1287858 0.0655305 0.0340007 -0.0162053 0.0065647 -0.0016217
S 1.8042970D+03 0.2662136 -0.1569597 0.0816871 0.0425138 -0.0202258 0.0081434 -0.0020376
S 9.2329949D+02 0.1882641 -0.0981617 0.0490686 0.0254631 -0.0122054 0.0050074 -0.0012013
S 4.7077519D+02 0.0573796 0.1690344 -0.1339391 -0.0777165 0.0382835 -0.0157383 0.0038114
S 2.4261042D+02 0.0020664 0.5022704 -0.4697355 -0.2842855 0.1404688 -0.0568966 0.0143647
S 1.2781797D+02 0.0010867 0.3950230 -0.4662436 -0.3092066 0.1588702 -0.0661401 0.0158705
S 7.0357003D+01 -0.0008724 0.0859588 0.2549873 0.2497049 -0.1429614 0.0620341 -0.0141905
S 3.9281200D+01 0.0005878 0.0074644 0.7777247 0.9663361 -0.5762417 0.2409393 -0.0626655
S 2.1527158D+01 -0.0004240 -0.0019463 0.3489125 0.4054825 -0.2507135 0.1164442 -0.0245013
S 1.2221831D+01 0.0002768 0.0011112 0.0231862 -0.8076648 0.7348903 -0.3577505 0.0830865
S 6.7169442D+00 -0.0001327 -0.0006682 0.0060165 -0.7365611 1.0196620 -0.5181681 0.1428750
S 3.2175919D+00 0.0000573 0.0002905 -0.0018719 -0.0900522 -0.5425882 0.3764988 -0.1146793
S 1.6296599D+00 -0.0000257 -0.0001180 0.0006363 0.0052913 -0.9908852 0.9433261 -0.2469653
S 5.9827170D-01 0.0000103 0.0000502 -0.0002946 -0.0020893 -0.1125485 -0.2429637 0.0463928
S 2.9596175D-01 -0.0000056 -0.0000277 0.0001642 0.0010733 0.0227115 -0.9379672 0.4658933
S 1.1688786D-01 0.0000015 0.0000071 -0.0000414 -0.0002473 -0.0047728 -0.1941989 0.1056489
S 2.2660486D-02 -0.0000002 -0.0000010 0.0000058 0.0000345 0.0005993 0.0025235 -1.1210819
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -586.9187600 -143.5332600 -33.5818270 -6.1671510 -0.6216319
P 4.6144126D+08 0.0000048 -0.0000025 -0.0000013 -0.0000006 0.0000002
P 6.7302690D+07 0.0000147 -0.0000077 -0.0000039 -0.0000018 0.0000006
P 1.4438281D+07 0.0000390 -0.0000204 -0.0000105 -0.0000047 0.0000017
P 3.6463787D+06 0.0000994 -0.0000520 -0.0000267 -0.0000121 0.0000043
P 1.0406179D+06 0.0002421 -0.0001270 -0.0000651 -0.0000295 0.0000104
P 3.2868663D+05 0.0005721 -0.0003008 -0.0001543 -0.0000700 0.0000247
P 1.1492957D+05 0.0013303 -0.0007020 -0.0003604 -0.0001634 0.0000577
P 4.3433880D+04 0.0031650 -0.0016780 -0.0008625 -0.0003917 0.0001383
P 1.7540764D+04 0.0076132 -0.0040650 -0.0020927 -0.0009492 0.0003352
P 7.5555018D+03 0.0183385 -0.0098907 -0.0051053 -0.0023226 0.0008202
P 3.4449559D+03 0.0436429 -0.0239292 -0.0123992 -0.0056288 0.0019887
P 1.6506219D+03 0.0976788 -0.0549291 -0.0286533 -0.0130809 0.0046214
P 8.2642974D+02 0.1918198 -0.1119454 -0.0589277 -0.0268212 0.0094844
P 4.2796450D+02 0.3007090 -0.1830398 -0.0975961 -0.0449096 0.0158788
P 2.2769364D+02 0.3188099 -0.1825756 -0.0946189 -0.0424821 0.0150206
P 1.2323539D+02 0.1833390 0.0373605 0.0511903 0.0262126 -0.0095803
P 6.6817859D+01 0.0395950 0.4208896 0.3502354 0.1812695 -0.0653734
P 3.6889916D+01 0.0013239 0.4741574 0.3993965 0.1965304 -0.0708843
P 2.0160121D+01 0.0001550 0.1721541 -0.1731564 -0.1358740 0.0533762
P 1.0765118D+01 -0.0001844 0.0146011 -0.6649812 -0.5427314 0.2137767
P 5.7455211D+00 0.0000402 0.0008334 -0.3622280 -0.2086806 0.0745523
P 2.8207962D+00 -0.0000125 -0.0003111 -0.0400271 0.6271089 -0.3422704
P 1.3773655D+00 0.0000115 0.0000484 0.0006263 0.5717067 -0.3330197
P 5.5579289D-01 -0.0000032 -0.0000391 -0.0003717 0.0782113 0.3316307
P 2.4793669D-01 0.0000016 0.0000182 0.0001902 -0.0063902 0.6465271
P 1.0071325D-01 -0.0000004 -0.0000050 -0.0000477 0.0017526 0.2430464
D 3D 4D 5D
BASIS/ORB.ENERGY -113.8494300 -22.2666720 -2.5391306
D 3.9623203D+04 0.0000658 -0.0000358 0.0000144
D 9.9788161D+03 0.0004154 -0.0002267 0.0000913
D 3.4890328D+03 0.0020680 -0.0011306 0.0004546
D 1.4378227D+03 0.0088788 -0.0048927 0.0019741
D 6.5927843D+02 0.0315361 -0.0175059 0.0070611
D 3.2622799D+02 0.0903503 -0.0510755 0.0207226
D 1.6982040D+02 0.2025835 -0.1157246 0.0469387
D 9.0903907D+01 0.3282172 -0.1840152 0.0746429
D 4.9770581D+01 0.3344305 -0.1445078 0.0530146
D 2.7491861D+01 0.1772227 0.1161393 -0.0719525
D 1.5141529D+01 0.0394092 0.4032720 -0.2127024
D 8.4717864D+00 0.0025939 0.4058693 -0.2005373
D 4.8163897D+00 0.0004270 0.1781038 0.0525219
D 2.8572907D+00 -0.0001016 0.0352202 0.2881653
D 1.7389284D+00 0.0000538 0.0042473 0.3753602
D 1.0130047D+00 -0.0000204 -0.0000305 0.3114267
D 5.4070390D-01 0.0000077 -0.0000312 0.1303118
D 2.5194248D-01 -0.0000006 -0.0000395 0.0174883
F 4F
BASIS/ORB.ENERGY -10.1172090
F 1.8508172D+03 -0.0001590
F 6.2432203D+02 -0.0014740
F 2.6461067D+02 -0.0086514
F 1.2637520D+02 -0.0350140
F 6.4371980D+01 -0.1003514
F 3.4314689D+01 -0.2084858
F 1.8730220D+01 -0.3035158
F 1.0317612D+01 -0.3189302
F 5.5081267D+00 -0.2764104
F 4.4668327D+00 0.0975915
F 3.3759831D+00 -0.1261195
F 1.7493609D+00 -0.0213332
F 8.1676479D-01 -0.0011920
-------------------------------------------------------------------------------------------------------
RADIUM [RN]7S(2), 1S
CHARGE = 88.000000
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 0 0
OPEN SHELL OCCUPATION NUMBER 0 0 0 0
*** FINAL SCF RESULTS ***
E =-24988.616996780
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -3846.5239000 -713.0058800 -179.8271800 -45.7358250 -10.0184960 -1.6261645 -0.1651272
S 3.2244469D+12 0.0000013 -0.0000005 0.0000003 0.0000001 -0.0000001 0.0000000 0.0000000
S 3.1047682D+11 0.0000051 -0.0000021 0.0000010 0.0000005 -0.0000003 0.0000001 0.0000000
S 4.8590502D+10 0.0000151 -0.0000062 0.0000030 0.0000015 -0.0000007 0.0000003 -0.0000001
S 1.0054799D+10 0.0000379 -0.0000155 0.0000075 0.0000039 -0.0000019 0.0000008 -0.0000002
S 2.5073787D+09 0.0000851 -0.0000348 0.0000169 0.0000087 -0.0000042 0.0000018 -0.0000005
S 7.2698514D+08 0.0001706 -0.0000696 0.0000338 0.0000174 -0.0000083 0.0000035 -0.0000010
S 2.4170350D+08 0.0003147 -0.0001283 0.0000623 0.0000320 -0.0000153 0.0000065 -0.0000019
S 8.6668624D+07 0.0005946 -0.0002421 0.0001176 0.0000604 -0.0000289 0.0000122 -0.0000036
S 3.0891912D+07 0.0011873 -0.0004832 0.0002347 0.0001206 -0.0000578 0.0000243 -0.0000072
S 1.0730469D+07 0.0023756 -0.0009672 0.0004698 0.0002413 -0.0001157 0.0000487 -0.0000144
S 3.7197889D+06 0.0046352 -0.0018901 0.0009184 0.0004718 -0.0002262 0.0000951 -0.0000281
S 1.3137610D+06 0.0088229 -0.0036104 0.0017553 0.0009018 -0.0004323 0.0001818 -0.0000537
S 4.7990400D+05 0.0161955 -0.0066718 0.0032477 0.0016691 -0.0008002 0.0003367 -0.0000993
S 1.8466920D+05 0.0284733 -0.0118604 0.0057841 0.0029736 -0.0014256 0.0005996 -0.0001770
S 7.5418635D+04 0.0481811 -0.0204327 0.0099962 0.0051444 -0.0024676 0.0010385 -0.0003062
S 3.2773337D+04 0.0781375 -0.0340368 0.0167282 0.0086150 -0.0041313 0.0017371 -0.0005132
S 1.5098341D+04 0.1218287 -0.0553192 0.0273935 0.0141450 -0.0067933 0.0028617 -0.0008424
S 7.2580908D+03 0.1823732 -0.0880088 0.0440600 0.0227853 -0.0109325 0.0045929 -0.0013603
S 3.5801424D+03 0.2465637 -0.1308276 0.0667138 0.0347332 -0.0167317 0.0070642 -0.0020715
S 1.8042970D+03 0.2641108 -0.1561749 0.0813627 0.0424363 -0.0203688 0.0085298 -0.0025475
S 9.2330442D+02 0.1818917 -0.0895046 0.0437874 0.0227170 -0.0110439 0.0047529 -0.0013337
S 4.7079316D+02 0.0529798 0.1874558 -0.1489745 -0.0869313 0.0433802 -0.0186219 0.0053452
S 2.4261351D+02 0.0016790 0.5095831 -0.4834117 -0.2942265 0.1467731 -0.0618215 0.0186310
S 1.2776994D+02 0.0009685 0.3789340 -0.4459867 -0.2988348 0.1562725 -0.0682235 0.0193118
S 7.0384491D+01 -0.0007695 0.0760098 0.3039773 0.3010869 -0.1760061 0.0800141 -0.0218518
S 3.9219871D+01 0.0005037 0.0066245 0.7777530 0.9831932 -0.5922282 0.2572005 -0.0801586
S 2.1292988D+01 -0.0003668 -0.0019821 0.3181377 0.3351576 -0.2141073 0.1087645 -0.0254948
S 1.2221818D+01 0.0002457 0.0011327 0.0139661 -0.8611326 0.8247612 -0.4277260 0.1181745
S 6.7171019D+00 -0.0001168 -0.0006604 0.0067120 -0.6865563 0.9686294 -0.5115802 0.1721656
S 3.2145788D+00 0.0000511 0.0002940 -0.0022530 -0.0735379 -0.6591886 0.4779205 -0.1759278
S 1.6484713D+00 -0.0000237 -0.0001233 0.0008163 0.0041226 -0.9210553 0.9798968 -0.3082022
S 6.4486758D-01 0.0000087 0.0000475 -0.0003265 -0.0014166 -0.0873879 -0.4131856 0.1218312
S 2.9782185D-01 -0.0000038 -0.0000215 0.0001502 0.0006076 0.0108329 -0.9561951 0.6633638
S 9.4009563D-02 0.0000010 0.0000057 -0.0000390 -0.0001346 -0.0022441 -0.0869698 -0.1484182
S 2.9444441D-02 -0.0000003 -0.0000015 0.0000105 0.0000354 0.0005395 0.0084725 -1.0398832
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -604.0551200 -148.7040800 -35.3536100 -6.8040548 -0.8069118
P 5.1267276D+08 0.0000048 -0.0000025 -0.0000013 -0.0000006 0.0000002
P 7.1882190D+07 0.0000155 -0.0000081 -0.0000042 -0.0000019 0.0000007
P 1.4487878D+07 0.0000421 -0.0000221 -0.0000114 -0.0000052 0.0000020
P 3.6574645D+06 0.0001047 -0.0000549 -0.0000283 -0.0000130 0.0000049
P 1.0436183D+06 0.0002555 -0.0001343 -0.0000691 -0.0000318 0.0000119
P 3.3112639D+05 0.0005988 -0.0003156 -0.0001625 -0.0000747 0.0000280
P 1.1545176D+05 0.0014085 -0.0007450 -0.0003839 -0.0001764 0.0000662
P 4.3364399D+04 0.0033425 -0.0017765 -0.0009166 -0.0004216 0.0001583
P 1.7541541D+04 0.0079676 -0.0042654 -0.0022042 -0.0010132 0.0003805
P 7.5611426D+03 0.0191887 -0.0103790 -0.0053783 -0.0024781 0.0009309
P 3.4456953D+03 0.0454465 -0.0249962 -0.0130031 -0.0059837 0.0022477
P 1.6513379D+03 0.1011535 -0.0570874 -0.0299035 -0.0138242 0.0051959
P 8.2630518D+02 0.1971264 -0.1154742 -0.0610383 -0.0281738 0.0105911
P 4.2784464D+02 0.3046641 -0.1860002 -0.0995909 -0.0463832 0.0174547
P 2.2758046D+02 0.3158545 -0.1782031 -0.0920012 -0.0418640 0.0157058
P 1.2323320D+02 0.1749152 0.0535237 0.0627346 0.0326041 -0.0125804
P 6.7079527D+01 0.0358508 0.4320359 0.3627500 0.1901084 -0.0731636
P 3.7147237D+01 0.0012326 0.4631765 0.3868497 0.1928740 -0.0737146
P 2.0381263D+01 0.0000671 0.1622383 -0.1951206 -0.1544114 0.0640851
P 1.0964855D+01 -0.0001398 0.0133183 -0.6635903 -0.5518558 0.2337604
P 5.8958036D+00 0.0000211 0.0008221 -0.3488888 -0.2016047 0.0740342
P 2.9839220D+00 -0.0000034 -0.0003348 -0.0390118 0.6200222 -0.3618802
P 1.4909924D+00 0.0000078 0.0000579 -0.0000542 0.5734833 -0.3736536
P 6.5055803D-01 -0.0000017 -0.0000441 -0.0001643 0.0875093 0.3110614
P 2.9672566D-01 0.0000008 0.0000190 0.0000977 -0.0036389 0.6891829
P 1.2027334D-01 -0.0000002 -0.0000050 -0.0000246 0.0009711 0.2371468
D 3D 4D 5D
BASIS/ORB.ENERGY -118.0989600 -23.6731030 -2.9937224
D 3.8358002D+04 0.0000721 0.0000394 0.0000162
D 9.9661515D+03 0.0004361 0.0002394 0.0000988
D 3.4994748D+03 0.0021889 0.0012038 0.0004958
D 1.4368697D+03 0.0094077 0.0052166 0.0021567
D 6.5889404D+02 0.0331120 0.0184967 0.0076434
D 3.2629428D+02 0.0941691 0.0536011 0.0222893
D 1.6984739D+02 0.2089968 0.1200660 0.0498873
D 9.0895189D+01 0.3331748 0.1874257 0.0778754
D 4.9761984D+01 0.3302873 0.1375319 0.0504919
D 2.7460074D+01 0.1684438 -0.1347967 -0.0833805
D 1.5122507D+01 0.0351816 -0.4159037 -0.2261769
D 8.4711397D+00 0.0022594 -0.3966930 -0.1963418
D 4.8087400D+00 0.0002772 -0.1642292 0.0817987
D 2.8585222D+00 -0.0000210 -0.0289510 0.3102448
D 1.7499034D+00 -0.0000007 -0.0036243 0.3818743
D 1.0131640D+00 0.0000048 0.0002107 0.2922620
D 5.4102524D-01 -0.0000002 0.0000026 0.1030403
D 2.5348547D-01 0.0000009 0.0000380 0.0100519
F 4F
BASIS/ORB.ENERGY -11.2009760
F 1.8529220D+03 0.0001728
F 6.2477669D+02 0.0015964
F 2.6468871D+02 0.0093345
F 1.2638692D+02 0.0374326
F 6.4359043D+01 0.1062376
F 3.4315364D+01 0.2170160
F 1.8722787D+01 0.3100045
F 1.0314666D+01 0.3170161
F 5.5034564D+00 0.2622780
F 4.4707126D+00 -0.0899476
F 3.3690040D+00 0.1120381
F 1.7461726D+00 0.0167009
F 8.0733808D-01 0.0007418
-------------------------------------------------------------------------------------------------------
ACTINIUM [RN]7S(2)6D(1), 2D
CHARGE = 89.000000
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 0
OPEN SHELL OCCUPATION NUMBER 0 0 1 0
*** FINAL SCF RESULTS ***
E =-25719.991753641
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -3952.2653000 -735.7792100 -186.4873300 -47.9756450 -10.8008910 -1.8523824 -0.1892183
S 3.2665313D+12 0.0000014 -0.0000006 0.0000003 0.0000001 -0.0000001 0.0000000 0.0000000
S 3.1047682D+11 0.0000055 -0.0000023 0.0000011 0.0000006 -0.0000003 0.0000001 0.0000000
S 4.8590502D+10 0.0000164 -0.0000068 0.0000033 0.0000017 -0.0000008 0.0000004 -0.0000001
S 1.0009456D+10 0.0000410 -0.0000169 0.0000082 0.0000042 -0.0000021 0.0000009 -0.0000003
S 2.5031167D+09 0.0000911 -0.0000374 0.0000182 0.0000094 -0.0000045 0.0000020 -0.0000006
S 7.2698514D+08 0.0001827 -0.0000749 0.0000365 0.0000188 -0.0000091 0.0000039 -0.0000012
S 2.4149867D+08 0.0003357 -0.0001375 0.0000669 0.0000345 -0.0000167 0.0000072 -0.0000023
S 8.6685553D+07 0.0006319 -0.0002587 0.0001258 0.0000648 -0.0000314 0.0000136 -0.0000043
S 3.0891912D+07 0.0012584 -0.0005149 0.0002505 0.0001290 -0.0000624 0.0000271 -0.0000085
S 1.0737389D+07 0.0025083 -0.0010267 0.0004994 0.0002572 -0.0001245 0.0000539 -0.0000170
S 3.7214073D+06 0.0048835 -0.0020021 0.0009742 0.0005018 -0.0002428 0.0001052 -0.0000332
S 1.3137610D+06 0.0092614 -0.0038105 0.0018553 0.0009558 -0.0004625 0.0002004 -0.0000632
S 4.7991151D+05 0.0169362 -0.0070154 0.0034197 0.0017624 -0.0008529 0.0003697 -0.0001166
S 1.8467397D+05 0.0296561 -0.0124245 0.0060684 0.0031286 -0.0015141 0.0006560 -0.0002070
S 7.5418850D+04 0.0499867 -0.0213235 0.0104472 0.0053916 -0.0026103 0.0011318 -0.0003569
S 3.2766976D+04 0.0806384 -0.0353581 0.0174084 0.0089914 -0.0043531 0.0018852 -0.0005951
S 1.5100789D+04 0.1249617 -0.0571165 0.0283259 0.0146677 -0.0071092 0.0030862 -0.0009723
S 7.2573820D+03 0.1857919 -0.0903829 0.0453549 0.0235277 -0.0114000 0.0049303 -0.0015585
S 3.5801131D+03 0.2482841 -0.1325912 0.0677008 0.0353453 -0.0171777 0.0074804 -0.0023525
S 1.8042895D+03 0.2618302 -0.1554262 0.0811625 0.0424629 -0.0205969 0.0088620 -0.0028128
S 9.2328621D+02 0.1754478 -0.0795608 0.0373751 0.0192279 -0.0093794 0.0042272 -0.0012976
S 4.7079868D+02 0.0488640 0.2038718 -0.1623411 -0.0950839 0.0477896 -0.0212440 0.0066331
S 2.4304564D+02 0.0013197 0.5184306 -0.4992652 -0.3060002 0.1545888 -0.0668502 0.0212957
S 1.2653269D+02 0.0009081 0.3669525 -0.4284116 -0.2893183 0.1527018 -0.0695706 0.0216078
S 7.0381385D+01 -0.0007350 0.0577824 0.3624785 0.3593437 -0.2109103 0.1001104 -0.0309325
S 3.9224859D+01 0.0004738 0.0111144 0.7636947 0.9870763 -0.6054938 0.2684442 -0.0870959
S 2.1170375D+01 -0.0003482 -0.0055664 0.2959969 0.2659516 -0.1658658 0.0969942 -0.0279255
S 1.2273438D+01 0.0002395 0.0035417 0.0038637 -0.8901962 0.8793015 -0.4866304 0.1530741
S 6.8079979D+00 -0.0001131 -0.0018203 0.0088917 -0.6457881 0.9305900 -0.4943529 0.1700713
S 3.2109168D+00 0.0000494 0.0008110 -0.0032883 -0.0672295 -0.7877790 0.5806764 -0.2127178
S 1.6364770D+00 -0.0000255 -0.0004029 0.0014564 0.0062614 -0.8320291 1.0396511 -0.3796275
S 7.5968413D-01 0.0000097 0.0001566 -0.0005793 -0.0021529 -0.0579962 -0.5492854 0.2338624
S 3.1751340D-01 -0.0000029 -0.0000473 0.0001793 0.0006396 -0.0029118 -0.9771434 0.6875310
S 7.4446062D-02 0.0000008 0.0000127 -0.0000468 -0.0001460 0.0008275 -0.0557040 -0.4130248
S 3.0673697D-02 -0.0000003 -0.0000052 0.0000192 0.0000598 -0.0003599 0.0124589 -0.8168808
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -621.4468000 -153.9391300 -37.1236160 -7.4096774 -0.9534382
P 4.6486755D+08 0.0000053 -0.0000028 -0.0000014 -0.0000007 0.0000003
P 7.1405815D+07 0.0000160 -0.0000084 -0.0000043 -0.0000020 0.0000008
P 1.4639391D+07 0.0000448 -0.0000235 -0.0000121 -0.0000056 0.0000022
P 3.6356151D+06 0.0001120 -0.0000589 -0.0000304 -0.0000142 0.0000055
P 1.0437547D+06 0.0002678 -0.0001411 -0.0000729 -0.0000339 0.0000133
P 3.3241273D+05 0.0006338 -0.0003348 -0.0001730 -0.0000805 0.0000315
P 1.1520230D+05 0.0014898 -0.0007898 -0.0004085 -0.0001901 0.0000744
P 4.3375379D+04 0.0035084 -0.0018692 -0.0009679 -0.0004508 0.0001765
P 1.7538207D+04 0.0083697 -0.0044924 -0.0023303 -0.0010846 0.0004249
P 7.5630690D+03 0.0200360 -0.0108674 -0.0056528 -0.0026371 0.0010325
P 3.4460589D+03 0.0473874 -0.0261472 -0.0136558 -0.0063633 0.0024941
P 1.6501671D+03 0.1047881 -0.0593448 -0.0312105 -0.0146100 0.0057220
P 8.2612660D+02 0.2021295 -0.1188625 -0.0630956 -0.0294932 0.0115741
P 4.2779024D+02 0.3085276 -0.1888128 -0.1014805 -0.0478614 0.0187517
P 2.2745755D+02 0.3125104 -0.1734100 -0.0891236 -0.0409376 0.0160806
P 1.2321108D+02 0.1667739 0.0705233 0.0751820 0.0393407 -0.0159902
P 6.7169512D+01 0.0323403 0.4450892 0.3771126 0.2006284 -0.0802737
P 3.7201660D+01 0.0010610 0.4525192 0.3724988 0.1864566 -0.0749388
P 2.0374766D+01 0.0000099 0.1498906 -0.2309253 -0.1810342 0.0797719
P 1.0986474D+01 -0.0001096 0.0108478 -0.6680157 -0.5728567 0.2527668
P 5.9045407D+00 0.0000104 0.0009138 -0.3231655 -0.1554150 0.0569328
P 2.9978014D+00 0.0000033 -0.0004232 -0.0325316 0.6607873 -0.4181718
P 1.5054802D+00 0.0000046 0.0000980 -0.0001520 0.5385922 -0.3565942
P 6.4793753D-01 -0.0000005 -0.0000571 -0.0000468 0.0698988 0.4194263
P 3.0104212D-01 0.0000003 0.0000258 0.0000546 -0.0041462 0.6586134
P 1.2294138D-01 -0.0000001 -0.0000067 -0.0000145 0.0008517 0.1754923
D 3D 4D 5D 6D
BASIS/ORB.ENERGY -122.3852600 -25.0684910 -3.4137507 -0.1751691
D 4.3754266D+04 0.0000650 0.0000358 0.0000151 -0.0000037
D 1.0733782D+04 0.0004275 0.0002359 0.0000996 -0.0000244
D 3.5991889D+03 0.0023014 0.0012737 0.0005366 -0.0001316
D 1.4321884D+03 0.0102284 0.0057032 0.0024126 -0.0005908
D 6.4912279D+02 0.0359193 0.0202077 0.0085421 -0.0020966
D 3.2083103D+02 0.1002981 0.0574621 0.0244626 -0.0059942
D 1.6835195D+02 0.2125889 0.1229013 0.0522114 -0.0128315
D 9.1624706D+01 0.3272545 0.1845573 0.0785043 -0.0192043
D 5.0769999D+01 0.3258854 0.1348187 0.0499457 -0.0121072
D 2.7945017D+01 0.1683910 -0.1468595 -0.0919235 0.0238031
D 1.5001727D+01 0.0329443 -0.4557626 -0.2560377 0.0647772
D 8.0084638D+00 0.0013330 -0.4074852 -0.1862905 0.0458833
D 4.1601846D+00 0.0002758 -0.1259103 0.2393005 -0.0766403
D 2.1101549D+00 -0.0000844 -0.0076068 0.5405593 -0.1674237
D 1.0277232D+00 0.0000351 -0.0005050 0.3496881 -0.0802428
D 4.5352361D-01 -0.0000101 0.0002784 0.0626752 0.2588903
D 1.6806913D-01 0.0000039 -0.0000620 -0.0002239 0.5580699
D 5.5246265D-02 -0.0000010 0.0000202 0.0004469 0.4068753
F 4F
BASIS/ORB.ENERGY -12.2708190
F 1.8553256D+03 0.0001875
F 6.2529707D+02 0.0017260
F 2.6477914D+02 0.0100559
F 1.2639122D+02 0.0399584
F 6.4345001D+01 0.1122806
F 3.4315438D+01 0.2254486
F 1.8715140D+01 0.3161255
F 1.0310185D+01 0.3141924
F 5.5055135D+00 0.2451708
F 4.4681569D+00 -0.0790556
F 3.3573012D+00 0.0980103
F 1.7413061D+00 0.0128728
F 8.0470069D-01 0.0004371
-------------------------------------------------------------------------------------------------------
THORIUM [RN]7S(2)6D(2), 3F
CHARGE = 90.000000
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 0
OPEN SHELL OCCUPATION NUMBER 0 0 2 0
*** FINAL SCF RESULTS ***
E =-26465.679259379
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -4060.1392000 -759.1011200 -193.3053200 -50.2604340 -11.5851280 -2.0638996 -0.2065769
S 3.2665313D+12 0.0000015 -0.0000006 0.0000003 0.0000002 -0.0000001 0.0000000 0.0000000
S 3.1047682D+11 0.0000060 -0.0000025 0.0000012 0.0000006 -0.0000003 0.0000001 0.0000000
S 4.8590502D+10 0.0000177 -0.0000074 0.0000036 0.0000019 -0.0000009 0.0000004 -0.0000001
S 1.0009456D+10 0.0000442 -0.0000183 0.0000089 0.0000046 -0.0000023 0.0000010 -0.0000003
S 2.5031167D+09 0.0000979 -0.0000404 0.0000197 0.0000102 -0.0000050 0.0000022 -0.0000007
S 7.2698514D+08 0.0001955 -0.0000806 0.0000393 0.0000203 -0.0000099 0.0000044 -0.0000014
S 2.4149867D+08 0.0003581 -0.0001475 0.0000719 0.0000371 -0.0000181 0.0000080 -0.0000026
S 8.6685553D+07 0.0006720 -0.0002766 0.0001347 0.0000696 -0.0000340 0.0000151 -0.0000049
S 3.0891912D+07 0.0013342 -0.0005489 0.0002674 0.0001381 -0.0000674 0.0000299 -0.0000098
S 1.0737389D+07 0.0026507 -0.0010909 0.0005314 0.0002745 -0.0001340 0.0000595 -0.0000194
S 3.7214073D+06 0.0051434 -0.0021201 0.0010330 0.0005336 -0.0002605 0.0001156 -0.0000377
S 1.3137610D+06 0.0097190 -0.0040209 0.0019605 0.0010127 -0.0004944 0.0002195 -0.0000716
S 4.7991737D+05 0.0177094 -0.0073767 0.0036008 0.0018608 -0.0009086 0.0004034 -0.0001317
S 1.8460185D+05 0.0309124 -0.0130263 0.0063716 0.0032940 -0.0016083 0.0007139 -0.0002331
S 7.5356435D+04 0.0518524 -0.0222520 0.0109183 0.0056503 -0.0027602 0.0012258 -0.0004000
S 3.2757509D+04 0.0831271 -0.0366901 0.0180937 0.0093714 -0.0045771 0.0020314 -0.0006634
S 1.5103318D+04 0.1281101 -0.0589472 0.0292818 0.0152062 -0.0074377 0.0033058 -0.0010783
S 7.2584012D+03 0.1891003 -0.0927174 0.0466192 0.0242519 -0.0118522 0.0052567 -0.0017178
S 3.5788124D+03 0.2502103 -0.1344780 0.0687821 0.0360187 -0.0176734 0.0078713 -0.0025653
S 1.8033247D+03 0.2588679 -0.1540846 0.0805503 0.0422383 -0.0206428 0.0091288 -0.0029890
S 9.2423847D+02 0.1689829 -0.0690949 0.0307186 0.0156311 -0.0077365 0.0035304 -0.0011346
S 4.6958869D+02 0.0453904 0.2222367 -0.1780784 -0.1048628 0.0533418 -0.0241060 0.0078445
S 2.4308611D+02 0.0005778 0.5221063 -0.5098574 -0.3143872 0.1601498 -0.0713737 0.0234152
S 1.2633571D+02 0.0011544 0.3513401 -0.4046111 -0.2754314 0.1479741 -0.0683474 0.0222249
S 7.0381385D+01 -0.0009438 0.0480823 0.4108354 0.4130526 -0.2473450 0.1177780 -0.0384151
S 3.9224859D+01 0.0006304 0.0113669 0.7498546 0.9863825 -0.6097923 0.2814449 -0.0934139
S 2.1170957D+01 -0.0004619 -0.0061482 0.2700149 0.1909418 -0.1227728 0.0718363 -0.0227565
S 1.2267199D+01 0.0003176 0.0039196 0.0010616 -0.9235407 0.9650089 -0.5396873 0.1804748
S 6.8095844D+00 -0.0001522 -0.0019994 0.0082236 -0.5958419 0.8532579 -0.4806778 0.1678054
S 3.2116152D+00 0.0000669 0.0008969 -0.0031424 -0.0541981 -0.8943142 0.7278179 -0.2700134
S 1.6377747D+00 -0.0000348 -0.0004517 0.0014035 0.0046600 -0.7593125 0.9869062 -0.3927877
S 7.5934918D-01 0.0000138 0.0001806 -0.0005711 -0.0015873 -0.0374140 -0.6821301 0.3433313
S 3.3378405D-01 -0.0000042 -0.0000567 0.0001844 0.0005082 -0.0035923 -0.9001276 0.6537108
S 7.6225497D-02 0.0000010 0.0000136 -0.0000432 -0.0000997 0.0009037 -0.0446987 -0.5908494
S 3.0635439D-02 -0.0000004 -0.0000055 0.0000174 0.0000403 -0.0003792 0.0102534 -0.6643881
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -639.1206100 -159.2636500 -38.9166820 -8.0093845 -1.0875660
P 5.1369916D+08 0.0000054 -0.0000029 -0.0000015 -0.0000007 0.0000003
P 7.2421457D+07 0.0000173 -0.0000091 -0.0000047 -0.0000022 0.0000009
P 1.4656467D+07 0.0000475 -0.0000250 -0.0000129 -0.0000061 0.0000025
P 3.6267708D+06 0.0001195 -0.0000630 -0.0000326 -0.0000154 0.0000062
P 1.0337391D+06 0.0002869 -0.0001515 -0.0000785 -0.0000370 0.0000149
P 3.2873308D+05 0.0006732 -0.0003564 -0.0001848 -0.0000870 0.0000352
P 1.1450216D+05 0.0015741 -0.0008364 -0.0004342 -0.0002044 0.0000826
P 4.3192758D+04 0.0036952 -0.0019737 -0.0010258 -0.0004834 0.0001954
P 1.7522322D+04 0.0087563 -0.0047117 -0.0024530 -0.0011554 0.0004672
P 7.5718170D+03 0.0208639 -0.0113492 -0.0059257 -0.0027966 0.0011305
P 3.4573256D+03 0.0490259 -0.0271296 -0.0142225 -0.0067080 0.0027136
P 1.6545617D+03 0.1085199 -0.0616769 -0.0325664 -0.0154211 0.0062367
P 8.2521610D+02 0.2084458 -0.1230033 -0.0655571 -0.0310266 0.0125651
P 4.2698117D+02 0.3113518 -0.1910890 -0.1031050 -0.0491762 0.0199024
P 2.2771204D+02 0.3073071 -0.1670039 -0.0852454 -0.0395468 0.0160004
P 1.2367773D+02 0.1594263 0.0832804 0.0846055 0.0448447 -0.0187383
P 6.8086756D+01 0.0293950 0.4459502 0.3806054 0.2050246 -0.0849211
P 3.7999418D+01 0.0014896 0.4441543 0.3640178 0.1843770 -0.0762679
P 2.0919841D+01 -0.0002908 0.1480308 -0.2327198 -0.1863875 0.0846547
P 1.1374482D+01 0.0000727 0.0104459 -0.6642590 -0.5781291 0.2656634
P 6.1564151D+00 -0.0000944 0.0011553 -0.3242961 -0.1650236 0.0616558
P 3.1859865D+00 0.0000592 -0.0005638 -0.0340518 0.6502959 -0.4269543
P 1.6291231D+00 -0.0000222 0.0001651 -0.0004773 0.5493999 -0.3921178
P 7.3712707D-01 0.0000112 -0.0000876 0.0000412 0.0779027 0.3979721
P 3.4729667D-01 -0.0000047 0.0000379 0.0000268 -0.0028222 0.6809797
P 1.4257602D-01 0.0000011 -0.0000092 -0.0000053 0.0006066 0.1914477
D 3D 4D 5D 6D
BASIS/ORB.ENERGY -126.7326200 -26.4772130 -3.8248915 -0.2342636
D 4.9771507D+04 0.0000607 0.0000336 0.0000144 -0.0000040
D 1.1053506D+04 0.0004569 0.0002535 0.0001092 -0.0000303
D 3.5781983D+03 0.0024772 0.0013791 0.0005934 -0.0001642
D 1.4293707D+03 0.0107460 0.0060270 0.0026036 -0.0007228
D 6.4933676D+02 0.0376910 0.0213377 0.0092135 -0.0025496
D 3.2059636D+02 0.1045629 0.0602884 0.0262157 -0.0072885
D 1.6835503D+02 0.2183942 0.1269587 0.0550888 -0.0152405
D 9.1705636D+01 0.3310233 0.1870899 0.0812036 -0.0226243
D 5.0842652D+01 0.3211006 0.1274930 0.0468903 -0.0124312
D 2.7986806D+01 0.1603336 -0.1648269 -0.1038469 0.0297943
D 1.5002607D+01 0.0296275 -0.4677945 -0.2698039 0.0786899
D 8.0047847D+00 0.0010728 -0.3931323 -0.1732561 0.0452383
D 4.1673997D+00 0.0002334 -0.1123565 0.2791396 -0.0977374
D 2.1092299D+00 -0.0000720 -0.0059997 0.5545984 -0.2065340
D 1.0226585D+00 0.0000296 -0.0002901 0.3155663 -0.0422949
D 4.3363914D-01 -0.0000083 0.0002127 0.0429887 0.3494889
D 1.7416264D-01 0.0000039 -0.0000546 -0.0014634 0.5443642
D 6.2967716D-02 -0.0000010 0.0000187 0.0006277 0.3011664
F 4F
BASIS/ORB.ENERGY -13.3511070
F 1.8577194D+03 0.0002031
F 6.2583883D+02 0.0018629
F 2.6491641D+02 0.0108132
F 1.2638165D+02 0.0426124
F 6.4328107D+01 0.1184265
F 3.4317857D+01 0.2338259
F 1.8703377D+01 0.3218898
F 1.0310295D+01 0.3096766
F 5.5390871D+00 0.2209818
F 4.3932230D+00 -0.0629642
F 3.3531489D+00 0.0871674
F 1.7251519D+00 0.0096799
F 8.3161755D-01 0.0002221
-------------------------------------------------------------------------------------------------------
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
-------------------------------------------------------------------------------------------------------
URANIUM [RN]7S(2)6D(1)5F(3), 5L
CHARGE = 92.000000
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 3
*** FINAL SCF RESULTS ***
E =-28001.366514892
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -4282.0074000 -806.9275400 -206.8560500 -54.3977110 -12.6063950 -2.1258069 -0.1962971
S 3.2665313D+12 0.0000018 -0.0000008 0.0000004 0.0000002 -0.0000001 0.0000000 0.0000000
S 3.1047682D+11 0.0000072 -0.0000030 0.0000015 0.0000008 -0.0000004 0.0000002 0.0000000
S 4.8590502D+10 0.0000208 -0.0000088 0.0000043 0.0000022 -0.0000011 0.0000005 -0.0000001
S 1.0009456D+10 0.0000515 -0.0000216 0.0000106 0.0000055 -0.0000027 0.0000012 -0.0000004
S 2.4966177D+09 0.0001134 -0.0000474 0.0000232 0.0000120 -0.0000060 0.0000026 -0.0000008
S 7.2471686D+08 0.0002240 -0.0000935 0.0000457 0.0000237 -0.0000117 0.0000052 -0.0000015
S 2.4149867D+08 0.0004071 -0.0001696 0.0000829 0.0000430 -0.0000213 0.0000094 -0.0000028
S 8.6685553D+07 0.0007606 -0.0003167 0.0001546 0.0000803 -0.0000397 0.0000176 -0.0000052
S 3.0894257D+07 0.0015003 -0.0006242 0.0003048 0.0001582 -0.0000783 0.0000346 -0.0000103
S 1.0739020D+07 0.0029580 -0.0012310 0.0006012 0.0003121 -0.0001544 0.0000683 -0.0000203
S 3.7243158D+06 0.0057029 -0.0023771 0.0011613 0.0006028 -0.0002983 0.0001319 -0.0000392
S 1.3137450D+06 0.0107067 -0.0044794 0.0021898 0.0011369 -0.0005625 0.0002487 -0.0000740
S 4.7991648D+05 0.0193437 -0.0081496 0.0039889 0.0020717 -0.0010253 0.0004534 -0.0001348
S 1.8460081D+05 0.0335027 -0.0142842 0.0070063 0.0036403 -0.0018013 0.0007964 -0.0002369
S 7.5352579D+04 0.0556811 -0.0241891 0.0119034 0.0061914 -0.0030659 0.0013559 -0.0004032
S 3.2757509D+04 0.0883541 -0.0395071 0.0195427 0.0101734 -0.0050348 0.0022259 -0.0006625
S 1.5104669D+04 0.1344782 -0.0627422 0.0312722 0.0163251 -0.0080976 0.0035833 -0.0010647
S 7.2596244D+03 0.1954481 -0.0972521 0.0490718 0.0256591 -0.0126993 0.0056129 -0.0016726
S 3.5789871D+03 0.2529294 -0.1377594 0.0707204 0.0372398 -0.0185517 0.0082220 -0.0024389
S 1.8033247D+03 0.2529768 -0.1502609 0.0785218 0.0413203 -0.0203884 0.0089938 -0.0026910
S 9.2424987D+02 0.1562919 -0.0481663 0.0172662 0.0082571 -0.0042841 0.0019486 -0.0005466
S 4.6958869D+02 0.0381882 0.2589777 -0.2104804 -0.1251664 0.0649462 -0.0291223 0.0086054
S 2.4308611D+02 0.0002665 0.5263139 -0.5280390 -0.3295310 0.1697988 -0.0756454 0.0226973
S 1.2633426D+02 0.0008839 0.3169866 -0.3466808 -0.2384548 0.1328696 -0.0609164 0.0178230
S 7.0371076D+01 -0.0007147 0.0348943 0.4971690 0.5168687 -0.3208746 0.1508232 -0.0444492
S 3.9225458D+01 0.0004611 0.0096288 0.7163366 0.9703148 -0.6038375 0.2804370 -0.0857140
S 2.1170961D+01 -0.0003325 -0.0054898 0.2203091 0.0351407 -0.0294773 0.0230241 -0.0042265
S 1.2266637D+01 0.0002291 0.0034354 -0.0016257 -0.9672650 1.1314130 -0.6352840 0.1913438
S 6.8087533D+00 -0.0001092 -0.0017327 0.0063539 -0.4996422 0.6492871 -0.3641376 0.1197813
S 3.2127131D+00 0.0000476 0.0007782 -0.0025009 -0.0330445 -1.0579409 0.9220727 -0.3179099
S 1.6377547D+00 -0.0000248 -0.0003907 0.0010920 0.0016863 -0.6029514 0.7730269 -0.2677402
S 7.5935845D-01 0.0000098 0.0001557 -0.0004392 -0.0005173 -0.0224121 -0.7891941 0.3386539
S 3.3392057D-01 -0.0000030 -0.0000489 0.0001423 0.0001862 -0.0024488 -0.7885307 0.5562863
S 7.6245555D-02 0.0000007 0.0000117 -0.0000332 -0.0000281 0.0005055 -0.0335897 -0.5102918
S 3.0635202D-02 -0.0000003 -0.0000047 0.0000134 0.0000115 -0.0002107 0.0076592 -0.7177173
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -674.7970600 -169.6093000 -42.0032830 -8.6625765 -1.0717352
P 5.0421512D+08 0.0000062 -0.0000033 -0.0000017 -0.0000008 0.0000003
P 7.1035224D+07 0.0000198 -0.0000105 -0.0000054 -0.0000026 0.0000010
P 1.4357392D+07 0.0000543 -0.0000287 -0.0000150 -0.0000072 0.0000028
P 3.5466837D+06 0.0001364 -0.0000722 -0.0000377 -0.0000180 0.0000072
P 1.0127981D+06 0.0003249 -0.0001723 -0.0000899 -0.0000430 0.0000171
P 3.2373593D+05 0.0007562 -0.0004021 -0.0002099 -0.0001004 0.0000399
P 1.1335358D+05 0.0017530 -0.0009359 -0.0004890 -0.0002338 0.0000929
P 4.3002224D+04 0.0040769 -0.0021879 -0.0011448 -0.0005477 0.0002177
P 1.7519177D+04 0.0095811 -0.0051823 -0.0027166 -0.0012999 0.0005168
P 7.5854976D+03 0.0227049 -0.0124177 -0.0065287 -0.0031283 0.0012433
P 3.4604410D+03 0.0530628 -0.0295491 -0.0156029 -0.0074782 0.0029750
P 1.6541025D+03 0.1160904 -0.0664223 -0.0353315 -0.0169851 0.0067536
P 8.2444285D+02 0.2190025 -0.1302073 -0.0699328 -0.0336511 0.0134046
P 4.2636572D+02 0.3178631 -0.1956712 -0.1062610 -0.0514114 0.0204505
P 2.2738444D+02 0.2982479 -0.1545038 -0.0773804 -0.0362722 0.0144323
P 1.2391382D+02 0.1437067 0.1168659 0.1099572 0.0592842 -0.0243632
P 6.8446532D+01 0.0242388 0.4653095 0.4040096 0.2212821 -0.0901384
P 3.8286828D+01 0.0009842 0.4200258 0.3302333 0.1674083 -0.0681040
P 2.1203490D+01 -0.0001951 0.1277906 -0.2812184 -0.2272334 0.1018831
P 1.1721141D+01 0.0000117 0.0082771 -0.6529749 -0.5883384 0.2671117
P 6.4360107D+00 -0.0000509 0.0009871 -0.2986283 -0.1256614 0.0395615
P 3.4248631D+00 0.0000361 -0.0004915 -0.0306628 0.6593955 -0.4307069
P 1.7701463D+00 -0.0000101 0.0001127 -0.0009646 0.5379492 -0.3645568
P 7.9569853D-01 0.0000055 -0.0000611 0.0001417 0.0772606 0.3890528
P 3.6927144D-01 -0.0000022 0.0000254 -0.0000210 -0.0030060 0.6698362
P 1.5190133D-01 0.0000006 -0.0000064 0.0000046 0.0008077 0.2031953
D 3D 4D 5D 6D
BASIS/ORB.ENERGY -135.0397500 -28.7661560 -4.1551027 -0.2280231
D 3.7660811D+04 0.0000959 0.0000536 0.0000235 -0.0000065
D 9.6167344D+03 0.0005901 0.0003311 0.0001457 -0.0000401
D 3.4107884D+03 0.0027963 0.0015742 0.0006924 -0.0001905
D 1.4335911D+03 0.0114715 0.0065052 0.0028701 -0.0007904
D 6.5807391D+02 0.0405684 0.0232316 0.0102585 -0.0028233
D 3.2217142D+02 0.1144908 0.0667934 0.0296650 -0.0081779
D 1.6658431D+02 0.2390946 0.1404095 0.0623245 -0.0171622
D 8.9830585D+01 0.3414873 0.1925661 0.0849756 -0.0234197
D 5.0479385D+01 0.2933790 0.1027938 0.0352973 -0.0091924
D 2.9004616D+01 0.1414856 -0.1672722 -0.1071153 0.0308523
D 1.6237556D+01 0.0307401 -0.4395770 -0.2614014 0.0754842
D 8.9528533D+00 0.0010020 -0.3971910 -0.1898546 0.0509468
D 4.7670824D+00 0.0004596 -0.1285758 0.2463421 -0.0890640
D 2.4501116D+00 -0.0001953 -0.0087024 0.5521909 -0.2015574
D 1.1962558D+00 0.0000728 -0.0004502 0.3415233 -0.0646535
D 5.1833885D-01 -0.0000288 0.0002151 0.0557135 0.3153555
D 2.0134803D-01 0.0000093 -0.0000510 -0.0009503 0.5547389
D 6.9324681D-02 -0.0000032 0.0000219 0.0002118 0.3424429
F 4F 5F
BASIS/ORB.ENERGY -14.9800840 -0.3903638
F 2.1626449D+03 -0.0001696 -0.0000514
F 7.2334376D+02 -0.0015536 -0.0004710
F 3.0701713D+02 -0.0090004 -0.0027389
F 1.4699654D+02 -0.0363561 -0.0110791
F 7.4894952D+01 -0.1056960 -0.0323628
F 3.9606560D+01 -0.2259914 -0.0684108
F 2.1057592D+01 -0.3405166 -0.0961430
F 1.1053894D+01 -0.3425288 -0.0716440
F 5.6286962D+00 -0.1883891 0.0794036
F 2.6805945D+00 -0.0384005 0.3088084
F 1.1979814D+00 -0.0004534 0.4295815
F 4.9108127D-01 -0.0003703 0.3448273
F 1.7513845D-01 0.0000775 0.1494555
-------------------------------------------------------------------------------------------------------
NEPTUNIUM [RN]7S(2)6D(1)5F(4), 6L
CHARGE = 93.000000
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 4
*** FINAL SCF RESULTS ***
E =-28792.003370771
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -4396.4329000 -831.8036600 -213.9592900 -56.6138590 -13.2031800 -2.2060235 -0.1990001
S 3.2870111D+12 0.0000020 -0.0000008 0.0000004 0.0000002 -0.0000001 0.0000000 0.0000000
S 3.0927164D+11 0.0000078 -0.0000033 0.0000016 0.0000008 -0.0000004 0.0000002 -0.0000001
S 4.8590502D+10 0.0000226 -0.0000096 0.0000047 0.0000024 -0.0000012 0.0000005 -0.0000002
S 9.9519574D+09 0.0000561 -0.0000237 0.0000116 0.0000060 -0.0000030 0.0000013 -0.0000004
S 2.4755508D+09 0.0001224 -0.0000515 0.0000252 0.0000131 -0.0000065 0.0000029 -0.0000008
S 7.2245565D+08 0.0002393 -0.0001004 0.0000491 0.0000256 -0.0000127 0.0000056 -0.0000017
S 2.4149867D+08 0.0004344 -0.0001821 0.0000890 0.0000463 -0.0000231 0.0000102 -0.0000030
S 8.6617857D+07 0.0008104 -0.0003393 0.0001659 0.0000863 -0.0000430 0.0000191 -0.0000056
S 3.0900291D+07 0.0015872 -0.0006642 0.0003248 0.0001690 -0.0000841 0.0000373 -0.0000109
S 1.0755812D+07 0.0031254 -0.0013081 0.0006397 0.0003328 -0.0001657 0.0000735 -0.0000215
S 3.7243158D+06 0.0060117 -0.0025200 0.0012327 0.0006414 -0.0003194 0.0001417 -0.0000415
S 1.3136748D+06 0.0112292 -0.0047249 0.0023128 0.0012036 -0.0005993 0.0002658 -0.0000778
S 4.7990476D+05 0.0202181 -0.0085673 0.0041988 0.0021860 -0.0010887 0.0004829 -0.0001413
S 1.8455574D+05 0.0348775 -0.0149592 0.0073473 0.0038268 -0.0019056 0.0008451 -0.0002474
S 7.5318558D+04 0.0576866 -0.0252155 0.0124259 0.0064789 -0.0032288 0.0014322 -0.0004191
S 3.2758743D+04 0.0909417 -0.0409330 0.0202784 0.0105826 -0.0052704 0.0023375 -0.0006846
S 1.5113137D+04 0.1376388 -0.0646563 0.0322776 0.0168919 -0.0084329 0.0037425 -0.0010945
S 7.2610425D+03 0.1986416 -0.0995735 0.0503305 0.0263844 -0.0131398 0.0058272 -0.0017085
S 3.5782733D+03 0.2540567 -0.1391915 0.0715683 0.0377822 -0.0189483 0.0084196 -0.0024591
S 1.8033247D+03 0.2494326 -0.1477699 0.0771676 0.0406772 -0.0201769 0.0089365 -0.0026292
S 9.2520936D+02 0.1500167 -0.0368375 0.0098162 0.0040957 -0.0022295 0.0010176 -0.0002706
S 4.6933040D+02 0.0351888 0.2771866 -0.2271564 -0.1357224 0.0709544 -0.0318630 0.0092856
S 2.4299117D+02 -0.0000251 0.5264697 -0.5351829 -0.3360871 0.1743833 -0.0780844 0.0230254
S 1.2621942D+02 0.0009097 0.2996741 -0.3142392 -0.2163567 0.1223929 -0.0561229 0.0162061
S 7.0359158D+01 -0.0007401 0.0288776 0.5377724 0.5684403 -0.3572716 0.1679248 -0.0489618
S 3.9226176D+01 0.0004833 0.0091088 0.6945505 0.9538516 -0.5973410 0.2799648 -0.0839379
S 2.1236276D+01 -0.0003457 -0.0052836 0.1978338 -0.0433475 0.0265599 -0.0069323 0.0041539
S 1.2266147D+01 0.0002358 0.0032430 -0.0015102 -0.9817953 1.2034930 -0.6811329 0.2035987
S 6.7865439D+00 -0.0001131 -0.0016293 0.0052798 -0.4514897 0.5402195 -0.3007254 0.0969300
S 3.2230029D+00 0.0000493 0.0007309 -0.0021260 -0.0240518 -1.1299079 1.0186505 -0.3439703
S 1.6185017D+00 -0.0000254 -0.0003640 0.0009059 0.0001250 -0.5292108 0.6725799 -0.2314305
S 7.5946583D-01 0.0000104 0.0001493 -0.0003736 0.0000271 -0.0118088 -0.8603634 0.3716749
S 3.3411628D-01 -0.0000032 -0.0000465 0.0001205 0.0000248 -0.0030625 -0.7225964 0.5138741
S 7.6194384D-02 0.0000008 0.0000111 -0.0000278 0.0000081 0.0005944 -0.0262630 -0.5454915
S 3.0511841D-02 -0.0000003 -0.0000044 0.0000112 -0.0000031 -0.0002412 0.0057496 -0.6824717
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -693.1389600 -174.9921100 -43.6564620 -9.0619946 -1.1018954
P 5.0434089D+08 0.0000066 -0.0000035 -0.0000018 -0.0000009 0.0000004
P 7.1015026D+07 0.0000210 -0.0000111 -0.0000058 -0.0000028 0.0000011
P 1.4335463D+07 0.0000577 -0.0000306 -0.0000160 -0.0000077 0.0000031
P 3.5397464D+06 0.0001446 -0.0000767 -0.0000401 -0.0000193 0.0000077
P 1.0108196D+06 0.0003438 -0.0001827 -0.0000956 -0.0000461 0.0000183
P 3.2328415D+05 0.0007983 -0.0004254 -0.0002228 -0.0001073 0.0000426
P 1.1325789D+05 0.0018458 -0.0009876 -0.0005178 -0.0002494 0.0000991
P 4.2991890D+04 0.0042807 -0.0023028 -0.0012088 -0.0005827 0.0002315
P 1.7520483D+04 0.0100314 -0.0054394 -0.0028609 -0.0013792 0.0005484
P 7.5866545D+03 0.0236945 -0.0129949 -0.0068553 -0.0033090 0.0013150
P 3.4606188D+03 0.0551419 -0.0307998 -0.0163201 -0.0078818 0.0031362
P 1.6540220D+03 0.1198997 -0.0688371 -0.0367480 -0.0177967 0.0070750
P 8.2430639D+02 0.2241027 -0.1336950 -0.0720717 -0.0349528 0.0139288
P 4.2636146D+02 0.3203953 -0.1974974 -0.1075756 -0.0524139 0.0208369
P 2.2735434D+02 0.2939602 -0.1476088 -0.0728956 -0.0342673 0.0136538
P 1.2376895D+02 0.1364260 0.1346104 0.1237918 0.0672786 -0.0277059
P 6.8504786D+01 0.0213683 0.4743796 0.4153177 0.2293869 -0.0933563
P 3.8304414D+01 0.0010247 0.4080013 0.3104775 0.1564264 -0.0637917
P 2.1154801D+01 -0.0003185 0.1169097 -0.3165045 -0.2570412 0.1159173
P 1.1731538D+01 0.0000906 0.0064390 -0.6495693 -0.5975847 0.2714771
P 6.4430042D+00 -0.0000918 0.0010309 -0.2749765 -0.0747403 0.0129786
P 3.4446968D+00 0.0000585 -0.0005377 -0.0253910 0.6842119 -0.4538074
P 1.7852488D+00 -0.0000204 0.0001329 -0.0010611 0.5051788 -0.3299372
P 8.0135881D-01 0.0000094 -0.0000660 0.0002049 0.0668142 0.4255575
P 3.7018595D-01 -0.0000038 0.0000272 -0.0000478 -0.0025792 0.6518597
P 1.5187785D-01 0.0000010 -0.0000068 0.0000105 0.0006703 0.1846669
D 3D 4D 5D 6D
BASIS/ORB.ENERGY -139.3564700 -30.0044880 -4.3837949 -0.2328350
D 3.4958747D+04 0.0001105 0.0000621 0.0000276 -0.0000076
D 9.4269414D+03 0.0006203 0.0003497 0.0001556 -0.0000429
D 3.4270495D+03 0.0029178 0.0016516 0.0007345 -0.0002021
D 1.4350993D+03 0.0121153 0.0069050 0.0030798 -0.0008490
D 6.5785675D+02 0.0424386 0.0244474 0.0109155 -0.0030055
D 3.2221595D+02 0.1189617 0.0697801 0.0313361 -0.0086481
D 1.6644430D+02 0.2459990 0.1452030 0.0651604 -0.0179483
D 8.9721051D+01 0.3443669 0.1938936 0.0863456 -0.0238318
D 5.0481275D+01 0.2865600 0.0935240 0.0303777 -0.0077241
D 2.9096644D+01 0.1341718 -0.1822965 -0.1166858 0.0335384
D 1.6287437D+01 0.0281614 -0.4487153 -0.2713934 0.0787028
D 8.9794227D+00 0.0007117 -0.3856842 -0.1756272 0.0459669
D 4.7723715D+00 0.0004436 -0.1165472 0.2804692 -0.1006281
D 2.4523065D+00 -0.0002021 -0.0066924 0.5544816 -0.2044372
D 1.1963155D+00 0.0000723 -0.0005185 0.3150391 -0.0414230
D 5.1692597D-01 -0.0000300 0.0002264 0.0468190 0.3334252
D 2.0259593D-01 0.0000095 -0.0000633 -0.0007990 0.5438517
D 7.0403108D-02 -0.0000034 0.0000230 0.0001895 0.3287867
F 4F 5F
BASIS/ORB.ENERGY -15.8833600 -0.4433905
F 2.1577817D+03 -0.0001833 -0.0000579
F 7.2422846D+02 -0.0016715 -0.0005316
F 3.0690467D+02 -0.0096687 -0.0030732
F 1.4696749D+02 -0.0386384 -0.0123433
F 7.4902419D+01 -0.1111931 -0.0355779
F 3.9634205D+01 -0.2337849 -0.0740488
F 2.1085597D+01 -0.3452376 -0.1008976
F 1.1083325D+01 -0.3375252 -0.0700163
F 5.6394629D+00 -0.1763352 0.1014411
F 2.6705922D+00 -0.0323655 0.3348601
F 1.2081720D+00 -0.0001230 0.4236228
F 5.0721115D-01 -0.0003719 0.3170303
F 1.8654913D-01 0.0000756 0.1268060
-------------------------------------------------------------------------------------------------------
PLUTONIUM [RN]7S(2)5F(6), 7F
CHARGE = 94.000000
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 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 6
*** FINAL SCF RESULTS ***
E =-29598.167050842
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -4513.0574000 -857.1226300 -221.0466800 -58.6888570 -13.6183110 -2.1603404 -0.1860283
S 3.2883756D+12 0.0000022 -0.0000009 0.0000005 0.0000002 -0.0000001 0.0000001 0.0000000
S 3.0912095D+11 0.0000086 -0.0000037 0.0000018 0.0000009 -0.0000005 0.0000002 -0.0000001
S 4.8248284D+10 0.0000247 -0.0000105 0.0000051 0.0000027 -0.0000013 0.0000006 -0.0000002
S 9.9363406D+09 0.0000605 -0.0000257 0.0000126 0.0000066 -0.0000033 0.0000014 -0.0000004
S 2.4755508D+09 0.0001319 -0.0000558 0.0000273 0.0000143 -0.0000071 0.0000031 -0.0000008
S 7.2108264D+08 0.0002570 -0.0001085 0.0000531 0.0000277 -0.0000139 0.0000061 -0.0000016
S 2.4111840D+08 0.0004636 -0.0001955 0.0000957 0.0000499 -0.0000250 0.0000110 -0.0000030
S 8.6617857D+07 0.0008616 -0.0003628 0.0001777 0.0000926 -0.0000464 0.0000203 -0.0000055
S 3.0900291D+07 0.0016848 -0.0007091 0.0003472 0.0001810 -0.0000906 0.0000397 -0.0000107
S 1.0755812D+07 0.0033002 -0.0013892 0.0006802 0.0003547 -0.0001775 0.0000779 -0.0000210
S 3.7274086D+06 0.0063289 -0.0026682 0.0013068 0.0006816 -0.0003411 0.0001496 -0.0000404
S 1.3136926D+06 0.0117863 -0.0049878 0.0024446 0.0012751 -0.0006382 0.0002800 -0.0000756
S 4.7994138D+05 0.0211174 -0.0090012 0.0044173 0.0023049 -0.0011539 0.0005061 -0.0001366
S 1.8455258D+05 0.0362972 -0.0156607 0.0077017 0.0040206 -0.0020129 0.0008830 -0.0002384
S 7.5297126D+04 0.0597546 -0.0262866 0.0129726 0.0067791 -0.0033953 0.0014895 -0.0004018
S 3.2745839D+04 0.0936744 -0.0424318 0.0210487 0.0110115 -0.0055154 0.0024197 -0.0006536
S 1.5113137D+04 0.1407593 -0.0666124 0.0333147 0.0174721 -0.0087615 0.0038446 -0.0010361
S 7.2610425D+03 0.2017883 -0.1017999 0.0515200 0.0270826 -0.0135778 0.0059583 -0.0016120
S 3.5767764D+03 0.2548725 -0.1406656 0.0724909 0.0383362 -0.0192816 0.0084668 -0.0022760
S 1.8029530D+03 0.2460910 -0.1444350 0.0751609 0.0397268 -0.0199092 0.0087367 -0.0023793
S 9.2385183D+02 0.1436562 -0.0268314 0.0033850 0.0003311 -0.0000696 0.0000174 0.0000420
S 4.7246213D+02 0.0316011 0.2935209 -0.2425472 -0.1451589 0.0757213 -0.0335480 0.0089687
S 2.4244783D+02 0.0006117 0.5350585 -0.5497754 -0.3482928 0.1833593 -0.0814481 0.0222429
S 1.2382681D+02 0.0002795 0.2813196 -0.2792362 -0.1899367 0.1055822 -0.0475156 0.0123069
S 7.0399362D+01 -0.0002209 0.0158223 0.5831584 0.6191353 -0.3851715 0.1781663 -0.0472550
S 3.9238956D+01 0.0000936 0.0117840 0.6682254 0.9407893 -0.6082867 0.2846196 -0.0798292
S 2.1290133D+01 -0.0000562 -0.0067137 0.1789635 -0.1489376 0.1409120 -0.0679717 0.0228342
S 1.2030940D+01 0.0000404 0.0040791 -0.0027453 -0.9930845 1.2363475 -0.6960712 0.1880964
S 6.7209943D+00 -0.0000183 -0.0021317 0.0051340 -0.3760135 0.4419451 -0.2384863 0.0764598
S 3.3155266D+00 0.0000069 0.0009163 -0.0021100 -0.0229098 -1.1930571 1.0712579 -0.3373629
S 1.5591702D+00 -0.0000035 -0.0004239 0.0008394 0.0013903 -0.4985666 0.6197576 -0.1823581
S 7.6020952D-01 0.0000016 0.0001880 -0.0003757 -0.0006993 0.0192681 -0.9310253 0.3396773
S 3.2170560D-01 -0.0000004 -0.0000557 0.0001155 0.0002517 -0.0096052 -0.6661615 0.4775594
S 7.7939585D-02 0.0000001 0.0000142 -0.0000286 -0.0000550 0.0022339 -0.0194463 -0.4342115
S 3.0139489D-02 0.0000000 -0.0000054 0.0000109 0.0000212 -0.0008498 0.0032939 -0.7785946
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -711.5962400 -180.2752700 -45.1425710 -9.2786209 -1.0327799
P 5.0414937D+08 0.0000070 -0.0000037 -0.0000020 -0.0000009 0.0000004
P 7.0978257D+07 0.0000224 -0.0000119 -0.0000062 -0.0000030 0.0000012
P 1.4299984D+07 0.0000613 -0.0000325 -0.0000171 -0.0000083 0.0000032
P 3.5336432D+06 0.0001532 -0.0000814 -0.0000427 -0.0000207 0.0000080
P 1.0090143D+06 0.0003638 -0.0001937 -0.0001017 -0.0000492 0.0000191
P 3.2284024D+05 0.0008425 -0.0004499 -0.0002364 -0.0001145 0.0000444
P 1.1315935D+05 0.0019429 -0.0010419 -0.0005479 -0.0002654 0.0001030
P 4.2985918D+04 0.0044920 -0.0024221 -0.0012754 -0.0006180 0.0002398
P 1.7521746D+04 0.0105018 -0.0057088 -0.0030122 -0.0014602 0.0005669
P 7.5874739D+03 0.0247099 -0.0135886 -0.0071917 -0.0034898 0.0013539
P 3.4610310D+03 0.0572833 -0.0320937 -0.0170629 -0.0082871 0.0032196
P 1.6537683D+03 0.1237638 -0.0712920 -0.0381892 -0.0185925 0.0072158
P 8.2424618D+02 0.2291215 -0.1371602 -0.0742039 -0.0361991 0.0140857
P 4.2632439D+02 0.3227876 -0.1991208 -0.1087467 -0.0532371 0.0206571
P 2.2732951D+02 0.2891782 -0.1401856 -0.0680304 -0.0319913 0.0124452
P 1.2369534D+02 0.1293798 0.1524711 0.1379544 0.0755010 -0.0303534
P 6.8549377D+01 0.0188254 0.4825425 0.4257575 0.2364857 -0.0939419
P 3.8321450D+01 0.0010390 0.3950264 0.2888653 0.1440075 -0.0572828
P 2.1126263D+01 -0.0004144 0.1068080 -0.3501588 -0.2867183 0.1264076
P 1.1741960D+01 0.0001550 0.0049701 -0.6454310 -0.6027824 0.2675570
P 6.4272290D+00 -0.0001255 0.0010381 -0.2519044 -0.0202750 -0.0168216
P 3.4583914D+00 0.0000773 -0.0005677 -0.0197723 0.7025259 -0.4560258
P 1.7929288D+00 -0.0000291 0.0001479 -0.0014736 0.4709519 -0.2863747
P 8.0870908D-01 0.0000127 -0.0000705 0.0003511 0.0594025 0.4204136
P 3.6949302D-01 -0.0000051 0.0000281 -0.0001117 -0.0016279 0.6372498
P 1.5216548D-01 0.0000013 -0.0000073 0.0000254 0.0005394 0.1951864
D 3D 4D 5D
BASIS/ORB.ENERGY -143.5427500 -31.0651550 -4.4449628
D 4.1478171D+04 0.0000947 -0.0000535 -0.0000239
D 1.0322581D+04 0.0006022 -0.0003411 -0.0001526
D 3.5425677D+03 0.0030371 -0.0017271 -0.0007726
D 1.4418116D+03 0.0129012 -0.0073925 -0.0033155
D 6.5442805D+02 0.0450110 -0.0260650 -0.0117100
D 3.2047169D+02 0.1239325 -0.0731385 -0.0330333
D 1.6615699D+02 0.2511888 -0.1488041 -0.0671832
D 8.9665823D+01 0.3488705 -0.1964972 -0.0877694
D 4.9944825D+01 0.2866932 -0.0808960 -0.0229936
D 2.8278501D+01 0.1221363 0.2158314 0.1370927
D 1.5969977D+01 0.0218705 0.4436052 0.2695543
D 9.1449981D+00 0.0008042 0.3452237 0.1558300
D 5.2647089D+00 0.0004046 0.1164957 -0.2122244
D 3.0122354D+00 -0.0003908 0.0151148 -0.4229578
D 2.0937038D+00 0.0003449 -0.0001005 -0.1431092
D 1.4960356D+00 -0.0001700 0.0005832 -0.2928238
D 8.0532791D-01 0.0000235 -0.0000692 -0.1147755
D 3.6206364D-01 -0.0000052 0.0000023 -0.0121159
F 4F 5F
BASIS/ORB.ENERGY -16.6073680 -0.3373019
F 2.1278859D+03 -0.0002028 -0.0000642
F 7.2185999D+02 -0.0017964 -0.0005730
F 3.0720342D+02 -0.0103258 -0.0032896
F 1.4707671D+02 -0.0409836 -0.0131319
F 7.4941263D+01 -0.1168445 -0.0374808
F 3.9658517D+01 -0.2414836 -0.0765484
F 2.1136975D+01 -0.3480268 -0.1011175
F 1.1164745D+01 -0.3306187 -0.0647980
F 5.6985600D+00 -0.1662148 0.1152156
F 2.6798856D+00 -0.0281479 0.3479786
F 1.1937583D+00 0.0000533 0.4206180
F 4.8925043D-01 -0.0003400 0.3081926
F 1.7438974D-01 0.0000678 0.1269109
-------------------------------------------------------------------------------------------------------
AMERICIUM [RN]7S(2)5F(7), 8S
CHARGE = 95.000000
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 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 7
*** FINAL SCF RESULTS ***
E =-30420.289361919
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -4632.2697000 -883.2479900 -228.4915700 -60.9930370 -14.2187160 -2.2313962 -0.1883271
S 3.2883756D+12 0.0000024 -0.0000010 0.0000005 0.0000003 -0.0000001 0.0000001 0.0000000
S 3.0912095D+11 0.0000094 -0.0000040 0.0000020 0.0000010 -0.0000005 0.0000002 -0.0000001
S 4.8248284D+10 0.0000268 -0.0000115 0.0000056 0.0000029 -0.0000015 0.0000007 -0.0000002
S 9.9363406D+09 0.0000654 -0.0000279 0.0000137 0.0000072 -0.0000036 0.0000016 -0.0000004
S 2.4755508D+09 0.0001420 -0.0000604 0.0000297 0.0000155 -0.0000078 0.0000034 -0.0000009
S 7.2042800D+08 0.0002757 -0.0001171 0.0000574 0.0000300 -0.0000151 0.0000066 -0.0000018
S 2.4111840D+08 0.0004949 -0.0002099 0.0001029 0.0000538 -0.0000271 0.0000119 -0.0000032
S 8.6600941D+07 0.0009179 -0.0003888 0.0001906 0.0000996 -0.0000501 0.0000220 -0.0000059
S 3.0894257D+07 0.0017868 -0.0007564 0.0003708 0.0001938 -0.0000975 0.0000428 -0.0000114
S 1.0761587D+07 0.0034848 -0.0014755 0.0007233 0.0003780 -0.0001903 0.0000836 -0.0000222
S 3.7301088D+06 0.0066652 -0.0028264 0.0013860 0.0007245 -0.0003646 0.0001602 -0.0000426
S 1.3136926D+06 0.0123690 -0.0052650 0.0025836 0.0013507 -0.0006798 0.0002987 -0.0000794
S 4.7994138D+05 0.0220549 -0.0094565 0.0046465 0.0024300 -0.0012232 0.0005374 -0.0001429
S 1.8456962D+05 0.0377528 -0.0163876 0.0080695 0.0042223 -0.0021255 0.0009339 -0.0002484
S 7.5297126D+04 0.0618537 -0.0273815 0.0135313 0.0070873 -0.0035694 0.0015684 -0.0004168
S 3.2749037D+04 0.0964079 -0.0439588 0.0218368 0.0114505 -0.0057668 0.0025341 -0.0006743
S 1.5115773D+04 0.1439804 -0.0686106 0.0343683 0.0180664 -0.0091109 0.0040044 -0.0010634
S 7.2609538D+03 0.2047244 -0.1040100 0.0527186 0.0277798 -0.0140020 0.0061547 -0.0016399
S 3.5767873D+03 0.2554804 -0.1417647 0.0731682 0.0387819 -0.0196223 0.0086301 -0.0022866
S 1.8029530D+03 0.2424094 -0.1412077 0.0732843 0.0387871 -0.0195193 0.0085797 -0.0023000
S 9.2384902D+02 0.1374969 -0.0147768 -0.0047011 -0.0042812 0.0022642 -0.0010163 0.0003113
S 4.7246213D+02 0.0287833 0.3109281 -0.2593244 -0.1559095 0.0819329 -0.0363640 0.0095974
S 2.4244783D+02 0.0005109 0.5323674 -0.5533879 -0.3528047 0.1868388 -0.0831830 0.0223498
S 1.2382718D+02 0.0002086 0.2638160 -0.2415198 -0.1619529 0.0912149 -0.0410976 0.0104826
S 7.0392487D+01 -0.0001614 0.0125107 0.6153037 0.6653961 -0.4196661 0.1946664 -0.0511412
S 3.9240752D+01 0.0000533 0.0105405 0.6449862 0.9168161 -0.5956604 0.2799455 -0.0771183
S 2.1290263D+01 -0.0000268 -0.0059920 0.1588346 -0.2311324 0.2067781 -0.1019204 0.0311759
S 1.2030573D+01 0.0000206 0.0035884 -0.0027800 -0.9886368 1.2928539 -0.7368160 0.1977647
S 6.7209943D+00 -0.0000083 -0.0018629 0.0043103 -0.3336820 0.3065691 -0.1474624 0.0481946
S 3.3155266D+00 0.0000026 0.0007998 -0.0017968 -0.0186722 -1.2156524 1.1174484 -0.3453306
S 1.5588467D+00 -0.0000015 -0.0003689 0.0007017 0.0012904 -0.4358261 0.5185530 -0.1496083
S 7.6020720D-01 0.0000006 0.0001634 -0.0003121 -0.0006627 0.0176369 -0.9604814 0.3528273
S 3.2166633D-01 -0.0000002 -0.0000484 0.0000963 0.0002417 -0.0079825 -0.6159191 0.4489799
S 7.7939546D-02 0.0000000 0.0000123 -0.0000238 -0.0000541 0.0018168 -0.0138486 -0.4623066
S 3.0142432D-02 0.0000000 -0.0000047 0.0000090 0.0000208 -0.0006886 0.0018612 -0.7514596
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -730.5131300 -185.8267600 -46.8290910 -9.6661134 -1.0542736
P 5.0297614D+08 0.0000075 -0.0000040 -0.0000021 -0.0000010 0.0000004
P 7.0692481D+07 0.0000238 -0.0000127 -0.0000067 -0.0000032 0.0000013
P 1.4267308D+07 0.0000650 -0.0000346 -0.0000182 -0.0000089 0.0000034
P 3.5272644D+06 0.0001623 -0.0000864 -0.0000455 -0.0000222 0.0000086
P 1.0073845D+06 0.0003849 -0.0002054 -0.0001082 -0.0000527 0.0000204
P 3.2218207D+05 0.0008890 -0.0004758 -0.0002507 -0.0001222 0.0000473
P 1.1308893D+05 0.0020433 -0.0010982 -0.0005793 -0.0002824 0.0001093
P 4.2967250D+04 0.0047157 -0.0025486 -0.0013462 -0.0006564 0.0002540
P 1.7523619D+04 0.0109797 -0.0059835 -0.0031673 -0.0015454 0.0005986
P 7.5896730D+03 0.0257670 -0.0142083 -0.0075431 -0.0036826 0.0014252
P 3.4609963D+03 0.0594751 -0.0334224 -0.0178308 -0.0087184 0.0033797
P 1.6536195D+03 0.1276772 -0.0737886 -0.0396548 -0.0194213 0.0075182
P 8.2409354D+02 0.2341253 -0.1406262 -0.0763663 -0.0375200 0.0145707
P 4.2629266D+02 0.3248653 -0.2004576 -0.1096951 -0.0539688 0.0208775
P 2.2727355D+02 0.2841984 -0.1323100 -0.0629328 -0.0296760 0.0115372
P 1.2367164D+02 0.1223357 0.1703276 0.1526376 0.0844053 -0.0339089
P 6.8566837D+01 0.0167442 0.4906173 0.4353555 0.2429347 -0.0961713
P 3.8277212D+01 0.0008975 0.3810476 0.2669426 0.1321553 -0.0526020
P 2.1156597D+01 -0.0003915 0.0963506 -0.3838113 -0.3190093 0.1410364
P 1.1736302D+01 0.0001374 0.0046489 -0.6425493 -0.6054830 0.2677920
P 6.3628319D+00 -0.0001109 0.0005773 -0.2276899 0.0381878 -0.0480793
P 3.4723740D+00 0.0000715 -0.0003646 -0.0135926 0.7126789 -0.4663657
P 1.8077194D+00 -0.0000264 0.0000600 -0.0021384 0.4398874 -0.2527488
P 8.1629968D-01 0.0000112 -0.0000334 0.0005789 0.0520011 0.4436312
P 3.7081238D-01 -0.0000044 0.0000129 -0.0001972 -0.0012858 0.6257989
P 1.5131823D-01 0.0000011 -0.0000034 0.0000462 0.0004233 0.1798889
D 3D 4D 5D
BASIS/ORB.ENERGY -147.9628700 -32.3145230 -4.6590230
D 4.1531818D+04 0.0001003 -0.0000569 -0.0000257
D 1.0332260D+04 0.0006365 -0.0003623 -0.0001635
D 3.5441664D+03 0.0032034 -0.0018309 -0.0008266
D 1.4419980D+03 0.0135612 -0.0078090 -0.0035340
D 6.5425482D+02 0.0470711 -0.0274091 -0.0124291
D 3.2041638D+02 0.1285140 -0.0762405 -0.0347507
D 1.6612860D+02 0.2574313 -0.1531772 -0.0697963
D 8.9652315D+01 0.3510520 -0.1972391 -0.0886679
D 4.9936783D+01 0.2802913 -0.0699799 -0.0168865
D 2.8272173D+01 0.1151849 0.2325699 0.1482245
D 1.5963992D+01 0.0193990 0.4510892 0.2776948
D 9.1249252D+00 0.0007163 0.3325230 0.1379590
D 5.2533326D+00 0.0002734 0.1039936 -0.2420143
D 3.0150259D+00 -0.0002724 0.0128354 -0.4258516
D 2.1076638D+00 0.0002200 -0.0003669 -0.1394813
D 1.4993581D+00 -0.0001105 0.0006364 -0.2774620
D 8.0722820D-01 0.0000128 -0.0000751 -0.1023781
D 3.6247888D-01 -0.0000037 0.0000081 -0.0103082
F 4F 5F
BASIS/ORB.ENERGY -17.5153540 -0.3859740
F 2.1243338D+03 -0.0002214 -0.0000728
F 7.1533852D+02 -0.0019784 -0.0006501
F 3.0486178D+02 -0.0111549 -0.0036853
F 1.4686024D+02 -0.0431994 -0.0142756
F 7.5161491D+01 -0.1216078 -0.0404511
F 3.9830148D+01 -0.2485589 -0.0810108
F 2.1202929D+01 -0.3529559 -0.1057655
F 1.1216841D+01 -0.3225348 -0.0588744
F 5.7919738D+00 -0.1538056 0.1241931
F 2.8282187D+00 -0.0261413 0.3402423
F 1.3060663D+00 -0.0004228 0.4109305
F 5.4874312D-01 -0.0001585 0.3071814
F 1.9793159D-01 0.0000390 0.1263013
-------------------------------------------------------------------------------------------------------
CURIUM [RN]7S(2)6D(1)5F(7), 9D
CHARGE = 96.000000
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 7
*** FINAL SCF RESULTS ***
E =-31258.493278873
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -4754.1787000 -910.2415600 -236.3407600 -63.5689280 -15.0438640 -2.4473462 -0.2100400
S 3.2883756D+12 0.0000026 -0.0000012 0.0000006 0.0000003 -0.0000002 0.0000001 0.0000000
S 3.0900022D+11 0.0000103 -0.0000045 0.0000022 0.0000011 -0.0000006 0.0000003 -0.0000001
S 4.8248284D+10 0.0000292 -0.0000126 0.0000062 0.0000032 -0.0000016 0.0000007 -0.0000002
S 9.9363406D+09 0.0000708 -0.0000304 0.0000149 0.0000078 -0.0000040 0.0000018 -0.0000005
S 2.4755508D+09 0.0001530 -0.0000655 0.0000322 0.0000169 -0.0000085 0.0000038 -0.0000011
S 7.2042800D+08 0.0002957 -0.0001264 0.0000620 0.0000325 -0.0000165 0.0000073 -0.0000021
S 2.4112093D+08 0.0005286 -0.0002255 0.0001107 0.0000580 -0.0000294 0.0000131 -0.0000037
S 8.6600941D+07 0.0009781 -0.0004168 0.0002046 0.0001072 -0.0000542 0.0000242 -0.0000069
S 3.0893502D+07 0.0018937 -0.0008064 0.0003958 0.0002073 -0.0001050 0.0000468 -0.0000133
S 1.0774206D+07 0.0036811 -0.0015677 0.0007694 0.0004031 -0.0002040 0.0000910 -0.0000258
S 3.7314394D+06 0.0070238 -0.0029959 0.0014709 0.0007706 -0.0003901 0.0001740 -0.0000493
S 1.3136937D+06 0.0129737 -0.0055550 0.0027292 0.0014300 -0.0007240 0.0003229 -0.0000915
S 4.7987108D+05 0.0230460 -0.0099404 0.0048903 0.0025633 -0.0012979 0.0005789 -0.0001640
S 1.8448744D+05 0.0392740 -0.0171527 0.0084568 0.0044350 -0.0022458 0.0010018 -0.0002839
S 7.5267719D+04 0.0640027 -0.0285120 0.0141088 0.0074065 -0.0037522 0.0016738 -0.0004742
S 3.2749037D+04 0.0991471 -0.0455108 0.0226387 0.0118987 -0.0060281 0.0026895 -0.0007622
S 1.5119203D+04 0.1472143 -0.0706296 0.0354336 0.0186693 -0.0094703 0.0042255 -0.0011971
S 7.2609538D+03 0.2074844 -0.1061644 0.0538905 0.0284664 -0.0144342 0.0064426 -0.0018262
S 3.5785959D+03 0.2557536 -0.1425543 0.0736708 0.0391327 -0.0199151 0.0088900 -0.0025185
S 1.8029090D+03 0.2389502 -0.1379343 0.0713382 0.0378038 -0.0191322 0.0085432 -0.0024220
S 9.2297027D+02 0.1312582 -0.0018060 -0.0135027 -0.0093477 0.0049178 -0.0022375 0.0006359
S 4.7283284D+02 0.0260644 0.3262826 -0.2748804 -0.1660218 0.0877974 -0.0395438 0.0112261
S 2.4240619D+02 0.0004935 0.5334528 -0.5594061 -0.3588422 0.1915438 -0.0867039 0.0246090
S 1.2138358D+02 0.0001151 0.2507534 -0.2051456 -0.1338474 0.0758698 -0.0345010 0.0098672
S 7.0366173D+01 -0.0000925 -0.0017959 0.6535493 0.7161110 -0.4560713 0.2147148 -0.0615231
S 3.9279946D+01 0.0000077 0.0150569 0.6144715 0.8826472 -0.5790191 0.2779302 -0.0793777
S 2.1294595D+01 0.0000054 -0.0087983 0.1449264 -0.3066641 0.2774019 -0.1425242 0.0407254
S 1.2029613D+01 -0.0000007 0.0053382 -0.0055007 -0.9846223 1.3378420 -0.7804764 0.2318525
S 6.6717852D+00 0.0000025 -0.0027504 0.0050709 -0.2906701 0.1750471 -0.0601542 0.0149595
S 3.3198066D+00 -0.0000020 0.0011889 -0.0022026 -0.0141257 -1.2389623 1.1885673 -0.3814485
S 1.5365784D+00 0.0000007 -0.0005511 0.0009076 0.0009579 -0.3764919 0.4248556 -0.1533388
S 7.6044484D-01 -0.0000003 0.0002518 -0.0004154 -0.0005502 0.0223210 -1.0477458 0.4726278
S 3.2154622D-01 0.0000001 -0.0000736 0.0001256 0.0002141 -0.0077342 -0.5282399 0.3986293
S 7.8529814D-02 0.0000000 0.0000189 -0.0000317 -0.0000495 0.0017642 -0.0043143 -0.6433024
S 3.0609801D-02 0.0000000 -0.0000072 0.0000121 0.0000192 -0.0006660 -0.0007055 -0.5928672
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -749.9322700 -191.6884100 -48.7568410 -10.2620190 -1.1875505
P 4.9802135D+08 0.0000080 -0.0000043 -0.0000023 -0.0000011 0.0000004
P 7.0064692D+07 0.0000254 -0.0000135 -0.0000071 -0.0000035 0.0000014
P 1.4129150D+07 0.0000694 -0.0000370 -0.0000195 -0.0000096 0.0000038
P 3.4889676D+06 0.0001731 -0.0000924 -0.0000488 -0.0000239 0.0000095
P 9.9844251D+05 0.0004080 -0.0002182 -0.0001152 -0.0000566 0.0000224
P 3.2058332D+05 0.0009385 -0.0005033 -0.0002660 -0.0001306 0.0000517
P 1.1274450D+05 0.0021508 -0.0011585 -0.0006130 -0.0003010 0.0001191
P 4.2932942D+04 0.0049398 -0.0026759 -0.0014179 -0.0006964 0.0002755
P 1.7533621D+04 0.0114692 -0.0062655 -0.0033269 -0.0016352 0.0006476
P 7.5946430D+03 0.0268501 -0.0148455 -0.0079072 -0.0038888 0.0015387
P 3.4611770D+03 0.0617542 -0.0348063 -0.0186288 -0.0091758 0.0036371
P 1.6528937D+03 0.1317244 -0.0763795 -0.0411916 -0.0203249 0.0080441
P 8.2366161D+02 0.2390692 -0.1440581 -0.0784891 -0.0388501 0.0154289
P 4.2625930D+02 0.3264324 -0.2014204 -0.1105106 -0.0547630 0.0216525
P 2.2727865D+02 0.2791240 -0.1238770 -0.0571681 -0.0268341 0.0106685
P 1.2355157D+02 0.1156282 0.1882355 0.1671042 0.0930554 -0.0382595
P 6.8687559D+01 0.0146006 0.4942420 0.4423254 0.2490884 -0.1008206
P 3.8408307D+01 0.0009530 0.3686561 0.2427901 0.1170272 -0.0475806
P 2.1107741D+01 -0.0004763 0.0888351 -0.4142609 -0.3480735 0.1582363
P 1.1795068D+01 0.0001968 0.0028560 -0.6259515 -0.6016411 0.2724102
P 6.4509138D+00 -0.0001397 0.0009458 -0.2116257 0.0872049 -0.0764931
P 3.4904046D+00 0.0000861 -0.0005563 -0.0128691 0.7278057 -0.4965659
P 1.8192609D+00 -0.0000336 0.0001499 -0.0014918 0.4072934 -0.2223439
P 8.2582136D-01 0.0000141 -0.0000667 0.0004101 0.0433326 0.4977905
P 3.7867281D-01 -0.0000056 0.0000265 -0.0001318 -0.0010851 0.6027932
P 1.5482424D-01 0.0000014 -0.0000067 0.0000300 0.0002707 0.1493226
D 3D 4D 5D 6D
BASIS/ORB.ENERGY -152.6575200 -33.7928960 -5.0611264 -0.2102059
D 4.3051866D+04 0.0001002 0.0000571 0.0000261 -0.0000067
D 1.0766689D+04 0.0006305 0.0003603 0.0001646 -0.0000422
D 3.6597111D+03 0.0032386 0.0018607 0.0008503 -0.0002170
D 1.4667325D+03 0.0140866 0.0081462 0.0037327 -0.0009566
D 6.5424146D+02 0.0503077 0.0294677 0.0135277 -0.0034543
D 3.1554499D+02 0.1382674 0.0824282 0.0380536 -0.0097693
D 1.6282989D+02 0.2668417 0.1595274 0.0735397 -0.0187521
D 8.8976912D+01 0.3405634 0.1898801 0.0862594 -0.0222449
D 5.1136259D+01 0.2598824 0.0651276 0.0150534 -0.0026961
D 3.0202949D+01 0.1179406 -0.2025890 -0.1313928 0.0344105
D 1.7197860D+01 0.0246232 -0.4545230 -0.2872505 0.0786957
D 9.5400764D+00 0.0005566 -0.3701917 -0.1530527 0.0336829
D 5.0620636D+00 0.0003317 -0.1010394 0.3347140 -0.1091003
D 2.6039791D+00 -0.0001777 -0.0045294 0.5533593 -0.1933143
D 1.2582453D+00 0.0000475 -0.0005799 0.2763368 0.0053918
D 5.1240583D-01 -0.0000223 0.0001896 0.0326456 0.3526759
D 1.9639093D-01 0.0000066 -0.0000640 -0.0012990 0.5206033
D 6.6365289D-02 -0.0000026 0.0000206 0.0003367 0.3284120
F 4F 5F
BASIS/ORB.ENERGY -18.6474550 -0.5924535
F 2.1178227D+03 -0.0002403 -0.0000838
F 7.1344183D+02 -0.0021348 -0.0007439
F 3.0439801D+02 -0.0119327 -0.0041803
F 1.4683060D+02 -0.0456753 -0.0160084
F 7.5193249D+01 -0.1273712 -0.0449348
F 3.9851864D+01 -0.2561857 -0.0882982
F 2.1221476D+01 -0.3565548 -0.1121911
F 1.1236685D+01 -0.3156741 -0.0542874
F 5.7979295D+00 -0.1427252 0.1495793
F 2.8250932D+00 -0.0218802 0.3699619
F 1.3144705D+00 -0.0002763 0.4061308
F 5.7117533D-01 -0.0001280 0.2676461
F 2.1883797D-01 0.0000307 0.0904281
-------------------------------------------------------------------------------------------------------
BERKELIUM [RN]7S(2)6D(1)5F(8), 8H
CHARGE = 97.000000
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 8
*** FINAL SCF RESULTS ***
E =-32113.028436026
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -4878.5086000 -937.7551300 -244.2031000 -66.0198830 -15.6986110 -2.5405963 -0.2160732
S 3.2892027D+12 0.0000029 -0.0000013 0.0000006 0.0000003 -0.0000002 0.0000001 0.0000000
S 3.0899964D+11 0.0000113 -0.0000049 0.0000024 0.0000013 -0.0000006 0.0000003 0.0000001
S 4.8207415D+10 0.0000318 -0.0000138 0.0000068 0.0000036 -0.0000018 0.0000008 0.0000002
S 9.9363406D+09 0.0000768 -0.0000332 0.0000163 0.0000086 -0.0000044 0.0000020 0.0000006
S 2.4639137D+09 0.0001657 -0.0000714 0.0000351 0.0000184 -0.0000094 0.0000042 0.0000012
S 7.1816264D+08 0.0003169 -0.0001362 0.0000670 0.0000352 -0.0000179 0.0000080 0.0000023
S 2.4112093D+08 0.0005640 -0.0002421 0.0001190 0.0000625 -0.0000318 0.0000142 0.0000040
S 8.6786178D+07 0.0010379 -0.0004450 0.0002186 0.0001148 -0.0000584 0.0000261 0.0000074
S 3.0999086D+07 0.0020070 -0.0008598 0.0004224 0.0002218 -0.0001128 0.0000504 0.0000142
S 1.0788793D+07 0.0038972 -0.0016697 0.0008204 0.0004307 -0.0002191 0.0000980 0.0000277
S 3.7314394D+06 0.0074005 -0.0031754 0.0015608 0.0008194 -0.0004169 0.0001864 0.0000526
S 1.3131806D+06 0.0136178 -0.0058658 0.0028852 0.0015150 -0.0007709 0.0003447 0.0000973
S 4.7949633D+05 0.0240777 -0.0104481 0.0051462 0.0027032 -0.0013756 0.0006151 0.0001737
S 1.8441539D+05 0.0408253 -0.0179414 0.0088566 0.0046546 -0.0023690 0.0010594 0.0002992
S 7.5241162D+04 0.0662203 -0.0296864 0.0147085 0.0077381 -0.0039393 0.0017615 0.0004974
S 3.2745814D+04 0.1019515 -0.0471174 0.0234707 0.0123626 -0.0062964 0.0028165 0.0007955
S 1.5119203D+04 0.1504316 -0.0726532 0.0364993 0.0192742 -0.0098217 0.0043920 0.0012402
S 7.2606193D+03 0.2102215 -0.1083489 0.0550870 0.0291607 -0.0148737 0.0066580 0.0018808
S 3.5778952D+03 0.2560019 -0.1431936 0.0740620 0.0394307 -0.0201365 0.0090043 0.0025428
S 1.8028865D+03 0.2347539 -0.1341486 0.0691313 0.0366385 -0.0186991 0.0083847 0.0023680
S 9.2283438D+02 0.1254006 0.0120039 -0.0231423 -0.0148719 0.0079950 -0.0036611 -0.0010337
S 4.7224438D+02 0.0235488 0.3416051 -0.2906449 -0.1765256 0.0935294 -0.0421745 -0.0119393
S 2.4303673D+02 0.0004466 0.5264251 -0.5571950 -0.3591352 0.1937693 -0.0881213 -0.0249171
S 1.2136865D+02 0.0000258 0.2372446 -0.1672515 -0.1043800 0.0569414 -0.0254347 -0.0072971
S 7.0362717D+01 -0.0000097 -0.0060862 0.6814134 0.7621364 -0.4849865 0.2284106 0.0653147
S 3.9241971D+01 -0.0000495 0.0153474 0.5873367 0.8445499 -0.5677466 0.2755586 0.0783299
S 2.1307633D+01 0.0000457 -0.0089988 0.1273559 -0.3805414 0.3672337 -0.1937503 -0.0552203
S 1.2029259D+01 -0.0000263 0.0052374 -0.0047244 -0.9828002 1.3501293 -0.7934147 -0.2356223
S 6.4534654D+00 0.0000152 -0.0026248 0.0041036 -0.2493206 0.0618378 0.0245858 0.0118098
S 3.3025315D+00 -0.0000074 0.0011345 -0.0018448 -0.0034875 -1.2941689 1.2575595 0.4028203
S 1.3208083D+00 0.0000036 -0.0005715 0.0008192 -0.0018537 -0.3298828 0.3401409 0.1295683
S 7.6137158D-01 -0.0000022 0.0003447 -0.0004937 0.0009331 0.0770814 -1.1301538 -0.5171533
S 3.2053513D-01 0.0000006 -0.0000857 0.0001268 -0.0001664 -0.0160984 -0.4668698 -0.3665253
S 8.0533533D-02 -0.0000001 0.0000210 -0.0000305 0.0000442 0.0035521 -0.0036090 0.6772218
S 3.0587145D-02 0.0000000 -0.0000076 0.0000111 -0.0000158 -0.0012767 -0.0005292 0.5636497
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -769.4860800 -197.4644900 -50.5289400 -10.6840620 -1.2231982
P 4.9766933D+08 0.0000086 -0.0000046 -0.0000024 -0.0000012 0.0000005
P 6.9915323D+07 0.0000271 -0.0000144 -0.0000076 -0.0000038 0.0000015
P 1.4087366D+07 0.0000737 -0.0000394 -0.0000208 -0.0000103 0.0000041
P 3.4776980D+06 0.0001835 -0.0000981 -0.0000519 -0.0000256 0.0000101
P 9.9569896D+05 0.0004313 -0.0002311 -0.0001224 -0.0000604 0.0000239
P 3.1998383D+05 0.0009895 -0.0005318 -0.0002819 -0.0001391 0.0000550
P 1.1263540D+05 0.0022612 -0.0012206 -0.0006477 -0.0003199 0.0001266
P 4.2923413D+04 0.0051780 -0.0028114 -0.0014941 -0.0007379 0.0002919
P 1.7537005D+04 0.0119871 -0.0065645 -0.0034961 -0.0017282 0.0006844
P 7.5960252D+03 0.0279730 -0.0155079 -0.0082853 -0.0040975 0.0016209
P 3.4611860D+03 0.0640545 -0.0362099 -0.0194421 -0.0096325 0.0038179
P 1.6526864D+03 0.1357322 -0.0789583 -0.0427201 -0.0211964 0.0083871
P 8.2353396D+02 0.2439438 -0.1474576 -0.0806136 -0.0401447 0.0159437
P 4.2624286D+02 0.3279031 -0.2022027 -0.1111450 -0.0553435 0.0218690
P 2.2726215D+02 0.2737389 -0.1149467 -0.0511274 -0.0238446 0.0094830
P 1.2346845D+02 0.1091069 0.2063039 0.1822432 0.1022688 -0.0420704
P 6.8720218D+01 0.0127413 0.4986265 0.4489906 0.2541934 -0.1028204
P 3.8429821D+01 0.0009344 0.3547059 0.2175196 0.1015779 -0.0412543
P 2.1104062D+01 -0.0005109 0.0805371 -0.4449054 -0.3791593 0.1730752
P 1.1817515D+01 0.0002213 0.0021663 -0.6133209 -0.5948726 0.2688763
P 6.4532889D+00 -0.0001491 0.0008344 -0.1927798 0.1444573 -0.1090899
P 3.4948093D+00 0.0000913 -0.0005126 -0.0099508 0.7335656 -0.5058348
P 1.8226846D+00 -0.0000362 0.0001353 -0.0015209 0.3744906 -0.1825442
P 8.2754257D-01 0.0000149 -0.0000594 0.0004348 0.0367747 0.5236273
P 3.7852822D-01 -0.0000059 0.0000235 -0.0001436 -0.0008326 0.5827555
P 1.5436163D-01 0.0000015 -0.0000059 0.0000325 0.0001965 0.1348082
D 3D 4D 5D 6D
BASIS/ORB.ENERGY -157.2325500 -35.1038540 -5.3023512 -0.1898966
D 4.5059762D+04 0.0000991 0.0000568 0.0000261 -0.0000063
D 1.1182070D+04 0.0006364 0.0003652 0.0001682 -0.0000405
D 3.7258842D+03 0.0033664 0.0019437 0.0008955 -0.0002147
D 1.4735942D+03 0.0148288 0.0086136 0.0039780 -0.0009579
D 6.5358776D+02 0.0527345 0.0310599 0.0143779 -0.0034488
D 3.1501255D+02 0.1435632 0.0859837 0.0400129 -0.0096544
D 1.6240470D+02 0.2736713 0.1643284 0.0763744 -0.0182853
D 8.8906637D+01 0.3390276 0.1878461 0.0856874 -0.0207941
D 5.1477445D+01 0.2512490 0.0568999 0.0105711 -0.0013008
D 3.0567672D+01 0.1143601 -0.2122923 -0.1384995 0.0339443
D 1.7372994D+01 0.0230028 -0.4605953 -0.2944436 0.0761017
D 9.6488175D+00 0.0005125 -0.3597094 -0.1389945 0.0270332
D 5.1238938D+00 0.0002533 -0.0942733 0.3569149 -0.1088623
D 2.6323700D+00 -0.0001469 -0.0037157 0.5501894 -0.1798671
D 1.2662372D+00 0.0000304 -0.0006086 0.2604115 0.0198463
D 4.9650708D-01 -0.0000159 0.0001811 0.0276124 0.3589610
D 1.8244067D-01 0.0000044 -0.0000617 -0.0015234 0.5178372
D 6.0430199D-02 -0.0000018 0.0000215 0.0003896 0.3295432
F 4F 5F
BASIS/ORB.ENERGY -19.6100330 -0.6023390
F 2.1120694D+03 -0.0002590 -0.0000924
F 7.1321228D+02 -0.0022930 -0.0008161
F 3.0406689D+02 -0.0127523 -0.0045688
F 1.4684618D+02 -0.0482029 -0.0172620
F 7.5210755D+01 -0.1334542 -0.0481534
F 3.9847433D+01 -0.2636681 -0.0925288
F 2.1238294D+01 -0.3595294 -0.1146442
F 1.1247084D+01 -0.3088417 -0.0462770
F 5.7897264D+00 -0.1314995 0.1702873
F 2.8242064D+00 -0.0181164 0.3814600
F 1.3138584D+00 -0.0004089 0.3967809
F 5.7146932D-01 -0.0001060 0.2510685
F 2.2045794D-01 -0.0000092 0.0822315
-------------------------------------------------------------------------------------------------------
CALIFORNIUM [RN]7S(2)5F(10), 5I
CHARGE = 98.000000
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 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 10
*** FINAL SCF RESULTS ***
E =-32984.476957478
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -5005.2964000 -965.7702200 -252.0414500 -68.3044400 -16.1416180 -2.4751816 -0.1967740
S 3.2892027D+12 0.0000032 -0.0000014 0.0000007 0.0000004 -0.0000002 0.0000001 0.0000000
S 3.0896946D+11 0.0000124 -0.0000054 0.0000027 0.0000014 -0.0000007 0.0000003 0.0000001
S 4.8169758D+10 0.0000346 -0.0000151 0.0000074 0.0000039 -0.0000020 0.0000009 0.0000002
S 9.9361591D+09 0.0000832 -0.0000362 0.0000178 0.0000094 -0.0000048 0.0000021 0.0000005
S 2.4639137D+09 0.0001786 -0.0000774 0.0000381 0.0000201 -0.0000102 0.0000045 0.0000012
S 7.1816264D+08 0.0003401 -0.0001471 0.0000724 0.0000381 -0.0000195 0.0000086 0.0000022
S 2.4112093D+08 0.0006032 -0.0002605 0.0001282 0.0000674 -0.0000344 0.0000152 0.0000039
S 8.6786178D+07 0.0011058 -0.0004769 0.0002346 0.0001234 -0.0000631 0.0000279 0.0000072
S 3.0999086D+07 0.0021309 -0.0009184 0.0004517 0.0002376 -0.0001214 0.0000537 0.0000138
S 1.0789847D+07 0.0041191 -0.0017754 0.0008734 0.0004594 -0.0002347 0.0001038 0.0000267
S 3.7328973D+06 0.0077934 -0.0033641 0.0016555 0.0008709 -0.0004449 0.0001968 0.0000505
S 1.3131807D+06 0.0142861 -0.0061909 0.0030486 0.0016040 -0.0008195 0.0003625 0.0000931
S 4.7949633D+05 0.0251397 -0.0109756 0.0054124 0.0028487 -0.0014556 0.0006439 0.0001653
S 1.8441539D+05 0.0424355 -0.0187654 0.0092744 0.0048841 -0.0024961 0.0011043 0.0002836
S 7.5241162D+04 0.0684772 -0.0308961 0.0153275 0.0080801 -0.0041305 0.0018274 0.0004692
S 3.2745814D+04 0.1048310 -0.0487723 0.0243259 0.0128398 -0.0065664 0.0029057 0.0007465
S 1.5119156D+04 0.1536261 -0.0747088 0.0375884 0.0198902 -0.0101782 0.0045037 0.0011558
S 7.2606415D+03 0.2128221 -0.1104173 0.0562076 0.0298177 -0.0152714 0.0067611 0.0017384
S 3.5778939D+03 0.2560044 -0.1437434 0.0744345 0.0397038 -0.0203620 0.0090132 0.0023103
S 1.8028852D+03 0.2304792 -0.1296803 0.0663972 0.0351935 -0.0180206 0.0079817 0.0020597
S 9.2283438D+02 0.1195321 0.0253788 -0.0324446 -0.0203058 0.0108735 -0.0048778 -0.0012750
S 4.7224439D+02 0.0212940 0.3576126 -0.3075504 -0.1876430 0.0999519 -0.0446673 -0.0114476
S 2.4303673D+02 0.0004073 0.5196600 -0.5547478 -0.3596498 0.1951152 -0.0876935 -0.0226560
S 1.2136865D+02 -0.0000357 0.2203098 -0.1232124 -0.0683010 0.0362303 -0.0160413 -0.0039000
S 7.0362717D+01 0.0000424 -0.0070667 0.7015043 0.7996264 -0.5140360 0.2407036 0.0618799
S 3.9241973D+01 -0.0000828 0.0138110 0.5616800 0.8072102 -0.5461790 0.2615281 0.0687708
S 2.1307633D+01 0.0000688 -0.0080607 0.1107560 -0.4606666 0.4482175 -0.2326940 -0.0626669
S 1.2029259D+01 -0.0000410 0.0046505 -0.0038173 -0.9561186 1.3636191 -0.8042155 -0.2133099
S 6.4534654D+00 0.0000224 -0.0023188 0.0032059 -0.2164520 -0.0834527 0.1418447 0.0383170
S 3.3025290D+00 -0.0000105 0.0010012 -0.0014701 -0.0027062 -1.2602296 1.2151474 0.3580580
S 1.3208083D+00 0.0000052 -0.0005035 0.0006377 -0.0014090 -0.2839438 0.2342578 0.0640583
S 7.6137100D-01 -0.0000031 0.0003035 -0.0003833 0.0006678 0.0648167 -1.0621413 -0.4022071
S 3.2053513D-01 0.0000008 -0.0000755 0.0000988 -0.0001064 -0.0133769 -0.4644972 -0.3660916
S 8.0533502D-02 -0.0000002 0.0000184 -0.0000236 0.0000287 0.0029041 -0.0035827 0.5336768
S 3.0587168D-02 0.0000001 -0.0000067 0.0000086 -0.0000102 -0.0010420 -0.0004978 0.6841799
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -789.1340200 -203.1122700 -52.1023600 -10.8911660 -1.1323831
P 4.9575168D+08 0.0000091 -0.0000049 -0.0000026 -0.0000013 0.0000005
P 6.9639169D+07 0.0000288 -0.0000154 -0.0000082 -0.0000040 0.0000016
P 1.4029526D+07 0.0000784 -0.0000419 -0.0000223 -0.0000110 0.0000043
P 3.4628311D+06 0.0001946 -0.0001043 -0.0000554 -0.0000274 0.0000106
P 9.9201277D+05 0.0004562 -0.0002449 -0.0001301 -0.0000645 0.0000249
P 3.1918927D+05 0.0010431 -0.0005618 -0.0002986 -0.0001480 0.0000571
P 1.1249616D+05 0.0023765 -0.0012856 -0.0006842 -0.0003392 0.0001310
P 4.2912494D+04 0.0054249 -0.0029522 -0.0015733 -0.0007802 0.0003010
P 1.7541815D+04 0.0125222 -0.0068742 -0.0036718 -0.0018225 0.0007039
P 7.5977688D+03 0.0291316 -0.0161933 -0.0086768 -0.0043083 0.0016624
P 3.4611860D+03 0.0664120 -0.0376535 -0.0202798 -0.0100903 0.0039006
P 1.6524162D+03 0.1397960 -0.0815817 -0.0442757 -0.0220560 0.0085130
P 8.2338063D+02 0.2487421 -0.1508201 -0.0827221 -0.0413790 0.0160284
P 4.2622371D+02 0.3291062 -0.2026945 -0.1115751 -0.0557339 0.0214804
P 2.2723604D+02 0.2681393 -0.1055457 -0.0447138 -0.0205830 0.0079650
P 1.2341102D+02 0.1027413 0.2243193 0.1976134 0.1115693 -0.0447258
P 6.8744082D+01 0.0111378 0.5020244 0.4543982 0.2581530 -0.1018797
P 3.8440343D+01 0.0008735 0.3404863 0.1911443 0.0849516 -0.0333525
P 2.1108310D+01 -0.0005085 0.0726830 -0.4740794 -0.4094250 0.1823722
P 1.1844142D+01 0.0002220 0.0017102 -0.5984267 -0.5831717 0.2568004
P 6.4681244D+00 -0.0001444 0.0006786 -0.1752693 0.2003581 -0.1387221
P 3.4992903D+00 0.0000881 -0.0004400 -0.0079341 0.7329227 -0.4915061
P 1.8220443D+00 -0.0000351 0.0001078 -0.0014528 0.3442243 -0.1445345
P 8.3093956D-01 0.0000144 -0.0000483 0.0004059 0.0324260 0.5083755
P 3.7613038D-01 -0.0000056 0.0000186 -0.0001370 -0.0002964 0.5747001
P 1.5435246D-01 0.0000014 -0.0000049 0.0000306 0.0001415 0.1453408
D 3D 4D 5D
BASIS/ORB.ENERGY -161.6441100 -36.2041790 -5.3424027
D 4.0561832D+04 0.0001237 0.0000712 -0.0000329
D 1.0077658D+04 0.0007828 0.0004517 -0.0002087
D 3.4590695D+03 0.0039072 0.0022656 -0.0010489
D 1.4105926D+03 0.0162238 0.0094790 -0.0043940
D 6.4314555D+02 0.0545432 0.0322713 -0.0150145
D 3.1726435D+02 0.1430413 0.0861636 -0.0402352
D 1.6553876D+02 0.2738377 0.1648094 -0.0770262
D 8.9744904D+01 0.3538876 0.1965206 -0.0894410
D 4.9960418D+01 0.2614107 0.0342929 0.0034965
D 2.8286530D+01 0.0949923 -0.2758896 0.1795270
D 1.6306974D+01 0.0136799 -0.4391137 0.2771761
D 9.7375819D+00 0.0007176 -0.2824484 0.1098047
D 6.1826885D+00 0.0001073 -0.0970377 -0.1867680
D 3.8255203D+00 -0.0001032 -0.0227034 -0.3818200
D 2.3507306D+00 0.0000137 -0.0002175 -0.3611402
D 1.3906715D+00 -0.0000276 -0.0006488 -0.2057122
D 7.5756491D-01 0.0000009 0.0001294 -0.0582715
D 3.2775210D-01 -0.0000022 -0.0000293 -0.0048844
F 4F 5F
BASIS/ORB.ENERGY -20.3596540 -0.4299579
F 2.0699633D+03 -0.0002917 -0.0001031
F 7.0521611D+02 -0.0024778 -0.0008736
F 3.0424182D+02 -0.0134875 -0.0047888
F 1.4685433D+02 -0.0511190 -0.0181374
F 7.5147156D+01 -0.1393732 -0.0498372
F 3.9898308D+01 -0.2701977 -0.0936205
F 2.1278249D+01 -0.3622878 -0.1134136
F 1.1287894D+01 -0.3001448 -0.0370624
F 5.8317741D+00 -0.1218026 0.1808047
F 2.8460380D+00 -0.0158685 0.3795185
F 1.3075735D+00 -0.0004386 0.3898400
F 5.5123261D-01 -0.0001563 0.2564310
F 2.0257310D-01 -0.0000344 0.0949711
-------------------------------------------------------------------------------------------------------
EINSTEINIUM [RN]7S(2)5F(11), 4I
CHARGE = 99.000000
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 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 11
*** FINAL SCF RESULTS ***
E =-33873.112140296
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -5135.0141000 -994.7225700 -260.2966500 -70.8600800 -16.8056610 -2.5557751 -0.1994470
S 3.2892005D+12 0.0000036 -0.0000016 0.0000008 0.0000004 -0.0000002 0.0000001 0.0000000
S 3.0896946D+11 0.0000136 -0.0000060 0.0000030 0.0000016 -0.0000008 0.0000004 0.0000001
S 4.8150946D+10 0.0000379 -0.0000166 0.0000082 0.0000043 -0.0000022 0.0000010 0.0000002
S 9.8781131D+09 0.0000909 -0.0000398 0.0000196 0.0000103 -0.0000053 0.0000024 0.0000006
S 2.4485623D+09 0.0001928 -0.0000841 0.0000415 0.0000219 -0.0000112 0.0000050 0.0000013
S 7.1816264D+08 0.0003641 -0.0001585 0.0000781 0.0000412 -0.0000211 0.0000094 0.0000024
S 2.4116803D+08 0.0006459 -0.0002807 0.0001382 0.0000729 -0.0000374 0.0000166 0.0000042
S 8.6850899D+07 0.0011765 -0.0005106 0.0002514 0.0001325 -0.0000680 0.0000301 0.0000077
S 3.1059691D+07 0.0022573 -0.0009788 0.0004820 0.0002541 -0.0001304 0.0000578 0.0000147
S 1.0819383D+07 0.0043503 -0.0018865 0.0009291 0.0004897 -0.0002513 0.0001113 0.0000283
S 3.7372744D+06 0.0082208 -0.0035703 0.0017589 0.0009271 -0.0004758 0.0002108 0.0000535
S 1.3126678D+06 0.0149907 -0.0065360 0.0032221 0.0016987 -0.0008718 0.0003863 0.0000981
S 4.7949633D+05 0.0262372 -0.0115256 0.0056901 0.0030009 -0.0015402 0.0006824 0.0001733
S 1.8441539D+05 0.0441025 -0.0196253 0.0097106 0.0051241 -0.0026305 0.0011656 0.0002961
S 7.5248511D+04 0.0707769 -0.0321408 0.0159648 0.0084331 -0.0043303 0.0019188 0.0004873
S 3.2746781D+04 0.1077628 -0.0504722 0.0252048 0.0133311 -0.0068484 0.0030350 0.0007711
S 1.5119492D+04 0.1567943 -0.0767729 0.0386833 0.0205115 -0.0105432 0.0046732 0.0011865
S 7.2605529D+03 0.2153348 -0.1124429 0.0573041 0.0304632 -0.0156727 0.0069478 0.0017663
S 3.5778939D+03 0.2557627 -0.1440614 0.0746729 0.0399044 -0.0205553 0.0091176 0.0023131
S 1.8028852D+03 0.2260588 -0.1248028 0.0633766 0.0335764 -0.0172591 0.0076443 0.0019480
S 9.2283438D+02 0.1137552 0.0391810 -0.0421769 -0.0260278 0.0139532 -0.0062364 -0.0015988
S 4.7224439D+02 0.0192291 0.3729722 -0.3242958 -0.1987843 0.1064514 -0.0477169 -0.0121166
S 2.4303673D+02 0.0003638 0.5117266 -0.5503453 -0.3588044 0.1958789 -0.0881024 -0.0224757
S 1.2136865D+02 -0.0000750 0.2038293 -0.0777351 -0.0300035 0.0135790 -0.0059686 -0.0013940
S 7.0362717D+01 0.0000733 -0.0076540 0.7180193 0.8343544 -0.5414326 0.2550713 0.0651382
S 3.9241977D+01 -0.0001005 0.0123174 0.5353685 0.7651751 -0.5219446 0.2498333 0.0646080
S 2.1307633D+01 0.0000808 -0.0071417 0.0954925 -0.5385829 0.5339700 -0.2780727 -0.0730974
S 1.2029259D+01 -0.0000486 0.0040782 -0.0027897 -0.9238707 1.3627909 -0.8161948 -0.2156590
S 6.4534654D+00 0.0000260 -0.0020215 0.0023376 -0.1866502 -0.2237046 0.2574885 0.0715864
S 3.3025290D+00 -0.0000120 0.0008721 -0.0011076 -0.0022516 -1.2217292 1.1900318 0.3454721
S 1.3208083D+00 0.0000060 -0.0004377 0.0004621 -0.0009940 -0.2409711 0.1313329 0.0350382
S 7.6137109D-01 -0.0000036 0.0002636 -0.0002758 0.0004368 0.0538972 -1.0386183 -0.4023201
S 3.2053525D-01 0.0000009 -0.0000655 0.0000717 -0.0000538 -0.0108506 -0.4294025 -0.3412419
S 8.0533471D-02 -0.0000002 0.0000160 -0.0000170 0.0000153 0.0023190 -0.0001254 0.5593513
S 3.0586724D-02 0.0000001 -0.0000058 0.0000062 -0.0000053 -0.0008296 -0.0014317 0.6572207
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -809.2872300 -209.0658200 -53.9112050 -11.3018920 -1.1550667
P 4.9403095D+08 0.0000097 -0.0000052 -0.0000028 -0.0000014 0.0000005
P 6.9362480D+07 0.0000306 -0.0000164 -0.0000087 -0.0000043 0.0000017
P 1.3970464D+07 0.0000833 -0.0000446 -0.0000238 -0.0000118 0.0000046
P 3.4472613D+06 0.0002064 -0.0001108 -0.0000590 -0.0000294 0.0000113
P 9.8827004D+05 0.0004823 -0.0002595 -0.0001382 -0.0000688 0.0000265
P 3.1838115D+05 0.0010994 -0.0005934 -0.0003163 -0.0001575 0.0000606
P 1.1235789D+05 0.0024965 -0.0013534 -0.0007223 -0.0003599 0.0001386
P 4.2905634D+04 0.0056811 -0.0030987 -0.0016560 -0.0008252 0.0003177
P 1.7547522D+04 0.0130757 -0.0071952 -0.0038543 -0.0019228 0.0007410
P 7.5992703D+03 0.0303315 -0.0169054 -0.0090847 -0.0045330 0.0017454
P 3.4610281D+03 0.0688111 -0.0391266 -0.0211380 -0.0105712 0.0040778
P 1.6522594D+03 0.1439038 -0.0842471 -0.0458618 -0.0229588 0.0088423
P 8.2315542D+02 0.2535014 -0.1541506 -0.0848229 -0.0426555 0.0164886
P 4.2625021D+02 0.3298274 -0.2028011 -0.1117616 -0.0560543 0.0215509
P 2.2728433D+02 0.2624686 -0.0957028 -0.0379405 -0.0170997 0.0065907
P 1.2333594D+02 0.0966880 0.2422940 0.2133009 0.1212590 -0.0485161
P 6.8749668D+01 0.0096504 0.5043931 0.4584653 0.2615806 -0.1029891
P 3.8431622D+01 0.0008358 0.3260782 0.1637984 0.0673789 -0.0261303
P 2.1118025D+01 -0.0005135 0.0651526 -0.5023863 -0.4402842 0.1963648
P 1.1866500D+01 0.0002268 0.0014999 -0.5815782 -0.5684221 0.2489867
P 6.4849922D+00 -0.0001421 0.0004517 -0.1586729 0.2564436 -0.1705390
P 3.5001169D+00 0.0000862 -0.0003304 -0.0064702 0.7305560 -0.4923614
P 1.8213640D+00 -0.0000347 0.0000647 -0.0012784 0.3138887 -0.1069669
P 8.3230610D-01 0.0000141 -0.0000305 0.0003568 0.0274764 0.5253730
P 3.7624914D-01 -0.0000055 0.0000116 -0.0001200 -0.0001307 0.5572125
P 1.5437331D-01 0.0000014 -0.0000031 0.0000263 0.0000895 0.1346558
D 3D 4D 5D
BASIS/ORB.ENERGY -166.3226000 -37.5266280 -5.5669058
D 3.9167537D+04 0.0001376 0.0000795 -0.0000370
D 9.7833122D+03 0.0008628 0.0005000 -0.0002327
D 3.3877039D+03 0.0042169 0.0024570 -0.0011454
D 1.3955986D+03 0.0171567 0.0100693 -0.0047010
D 6.3924636D+02 0.0572796 0.0340698 -0.0159644
D 3.1536976D+02 0.1491726 0.0902691 -0.0424581
D 1.6460002D+02 0.2800868 0.1691644 -0.0795911
D 8.9547050D+01 0.3520844 0.1940179 -0.0885399
D 4.9993186D+01 0.2544086 0.0218650 0.0110635
D 2.8175649D+01 0.0899532 -0.2985063 0.1948075
D 1.5973479D+01 0.0112168 -0.4628630 0.2946960
D 9.1234653D+00 0.0007557 -0.2766852 0.0526826
D 5.3650054D+00 -0.0002960 -0.0629384 -0.3032866
D 3.5461826D+00 0.0002282 -0.0098808 -0.2527183
D 2.4689132D+00 -0.0001650 -0.0005035 -0.3540716
D 1.3946180D+00 0.0000220 -0.0004670 -0.2169935
D 7.0545945D-01 -0.0000125 0.0000612 -0.0457336
D 2.7965858D-01 0.0000005 -0.0000189 -0.0025969
F 4F 5F
BASIS/ORB.ENERGY -21.3263140 -0.4495345
F 2.1037721D+03 -0.0003039 0.0001096
F 7.0669294D+02 -0.0026875 0.0009658
F 3.0108295D+02 -0.0147751 0.0053548
F 1.4567372D+02 -0.0540361 0.0195467
F 7.5271662D+01 -0.1432578 0.0522966
F 4.0177192D+01 -0.2752430 0.0969047
F 2.1406081D+01 -0.3664776 0.1161140
F 1.1314285D+01 -0.2937477 0.0277462
F 5.8332098D+00 -0.1115506 -0.1984526
F 2.8670561D+00 -0.0133796 -0.3829269
F 1.3297839D+00 -0.0005492 -0.3786842
F 5.6699566D-01 -0.0001464 -0.2451651
F 2.1033925D-01 -0.0000576 -0.0904500
-------------------------------------------------------------------------------------------------------
FERMIUM [RN]7S(2)5F(12), 3H
CHARGE =100.000000
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 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 12
*** FINAL SCF RESULTS ***
E =-34779.285928196
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -5267.5682000 -1024.4469000 -268.7702300 -73.4822840 -17.4857220 -2.6380610 -0.2022204
S 3.3123875D+12 0.0000040 -0.0000018 0.0000009 0.0000005 -0.0000002 0.0000001 0.0000000
S 3.0841530D+11 0.0000150 -0.0000067 0.0000033 0.0000017 -0.0000009 0.0000004 0.0000001
S 4.7787046D+10 0.0000418 -0.0000185 0.0000091 0.0000048 -0.0000025 0.0000011 0.0000003
S 9.7468927D+09 0.0000993 -0.0000437 0.0000216 0.0000114 -0.0000059 0.0000026 0.0000007
S 2.4324383D+09 0.0002082 -0.0000914 0.0000451 0.0000238 -0.0000123 0.0000054 0.0000014
S 7.1369678D+08 0.0003931 -0.0001722 0.0000849 0.0000449 -0.0000231 0.0000103 0.0000026
S 2.4060031D+08 0.0006869 -0.0003004 0.0001481 0.0000782 -0.0000403 0.0000179 0.0000045
S 8.7250784D+07 0.0012466 -0.0005444 0.0002684 0.0001417 -0.0000730 0.0000324 0.0000082
S 3.1218713D+07 0.0023923 -0.0010439 0.0005146 0.0002717 -0.0001400 0.0000621 0.0000156
S 1.0859057D+07 0.0046016 -0.0020078 0.0009899 0.0005227 -0.0002694 0.0001195 0.0000301
S 3.7387345D+06 0.0086863 -0.0037957 0.0018719 0.0009886 -0.0005095 0.0002261 0.0000569
S 1.3109001D+06 0.0157246 -0.0068984 0.0034045 0.0017983 -0.0009268 0.0004113 0.0001035
S 4.7949633D+05 0.0273735 -0.0120998 0.0059802 0.0031600 -0.0016288 0.0007228 0.0001818
S 1.8430736D+05 0.0458777 -0.0205452 0.0101773 0.0053808 -0.0027741 0.0012312 0.0003097
S 7.5208889D+04 0.0731167 -0.0334203 0.0166204 0.0087967 -0.0045361 0.0020130 0.0005062
S 3.2742543D+04 0.1107025 -0.0521986 0.0260985 0.0138309 -0.0071359 0.0031680 0.0007972
S 1.5116574D+04 0.1600443 -0.0788960 0.0398081 0.0211507 -0.0109172 0.0048448 0.0012177
S 7.2583223D+03 0.2175653 -0.1143332 0.0583323 0.0310699 -0.0160564 0.0071339 0.0017969
S 3.5799909D+03 0.2551775 -0.1440464 0.0747131 0.0400006 -0.0206842 0.0091770 0.0023032
S 1.8018833D+03 0.2220942 -0.1198610 0.0602565 0.0318706 -0.0164551 0.0073260 0.0018543
S 9.2139357D+02 0.1076777 0.0541794 -0.0529108 -0.0323389 0.0174098 -0.0078569 -0.0020029
S 4.7227322D+02 0.0173474 0.3857729 -0.3392026 -0.2089890 0.1124127 -0.0503401 -0.0126356
S 2.4366645D+02 0.0002491 0.5025958 -0.5431779 -0.3557067 0.1955196 -0.0884381 -0.0223958
S 1.2125069D+02 -0.0000095 0.1906536 -0.0350266 0.0070505 -0.0093764 0.0055358 0.0016738
S 7.0362717D+01 -0.0000007 -0.0101504 0.7358215 0.8713287 -0.5692456 0.2670554 0.0672525
S 3.9112596D+01 -0.0000393 0.0123168 0.5071205 0.7169294 -0.4951076 0.2416653 0.0624886
S 2.1307633D+01 0.0000370 -0.0072879 0.0797972 -0.6148902 0.6270165 -0.3370425 -0.0887273
S 1.2042620D+01 -0.0000202 0.0041757 -0.0011381 -0.8860158 1.3393362 -0.8001530 -0.2079706
S 6.4451802D+00 0.0000113 -0.0020785 0.0013289 -0.1618011 -0.3444536 0.3437942 0.0924627
S 3.3204770D+00 -0.0000057 0.0009100 -0.0007064 -0.0010475 -1.1795022 1.1779104 0.3421084
S 1.3208778D+00 0.0000028 -0.0004702 0.0002773 -0.0011096 -0.2124214 -0.0047081 -0.0177182
S 7.6614456D-01 -0.0000018 0.0003002 -0.0001746 0.0005422 0.0512626 -0.9214893 -0.3421791
S 3.5406466D-01 0.0000005 -0.0000792 0.0000495 -0.0000887 -0.0108537 -0.4446392 -0.3438672
S 8.0534945D-02 -0.0000001 0.0000154 -0.0000092 0.0000190 0.0017859 -0.0125330 0.5650010
S 3.0590075D-02 0.0000000 -0.0000058 0.0000035 -0.0000069 -0.0006596 0.0028707 0.6387444
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -829.7556400 -215.1205700 -55.7496340 -11.7170340 -1.1773022
P 4.9077226D+08 0.0000104 -0.0000056 -0.0000030 -0.0000015 0.0000006
P 6.8890516D+07 0.0000327 -0.0000175 -0.0000094 -0.0000047 0.0000018
P 1.3876032D+07 0.0000885 -0.0000476 -0.0000254 -0.0000127 0.0000049
P 3.4272603D+06 0.0002189 -0.0001178 -0.0000629 -0.0000314 0.0000121
P 9.8297792D+05 0.0005105 -0.0002752 -0.0001470 -0.0000735 0.0000282
P 3.1715758D+05 0.0011591 -0.0006268 -0.0003350 -0.0001676 0.0000644
P 1.1216313D+05 0.0026201 -0.0014235 -0.0007617 -0.0003813 0.0001465
P 4.2913817D+04 0.0059434 -0.0032492 -0.0017412 -0.0008717 0.0003348
P 1.7553818D+04 0.0136571 -0.0075329 -0.0040465 -0.0020282 0.0007798
P 7.6006329D+03 0.0315511 -0.0176323 -0.0095025 -0.0047636 0.0018299
P 3.4613852D+03 0.0712829 -0.0406470 -0.0220245 -0.0110678 0.0042594
P 1.6517901D+03 0.1480806 -0.0869706 -0.0474879 -0.0238838 0.0091779
P 8.2288824D+02 0.2581841 -0.1574202 -0.0868868 -0.0439123 0.0169351
P 4.2628720D+02 0.3299796 -0.2024935 -0.1117066 -0.0562359 0.0215678
P 2.2760085D+02 0.2564529 -0.0853752 -0.0307586 -0.0133526 0.0051074
P 1.2323017D+02 0.0915711 0.2603896 0.2294139 0.1313014 -0.0524022
P 6.8713254D+01 0.0078324 0.5053078 0.4609889 0.2639935 -0.1037153
P 3.8458084D+01 0.0011258 0.3109313 0.1350279 0.0486481 -0.0183530
P 2.1147372D+01 -0.0007429 0.0590438 -0.5271830 -0.4694562 0.2094700
P 1.1904852D+01 0.0003835 0.0009725 -0.5643221 -0.5499961 0.2394771
P 6.5032997D+00 -0.0002304 0.0004776 -0.1438941 0.3095273 -0.2015380
P 3.4980348D+00 0.0001330 -0.0003566 -0.0051472 0.7274441 -0.4907717
P 1.8099932D+00 -0.0000566 0.0000842 -0.0011680 0.2836677 -0.0693426
P 8.3313924D-01 0.0000230 -0.0000382 0.0003350 0.0221372 0.5401279
P 3.7574708D-01 -0.0000089 0.0000144 -0.0001123 0.0003154 0.5411884
P 1.5315832D-01 0.0000022 -0.0000038 0.0000241 -0.0000278 0.1234321
D 3D 4D 5D
BASIS/ORB.ENERGY -171.0635200 -38.8653770 -5.7923404
D 3.8263672D+04 0.0001496 0.0000868 -0.0000406
D 9.7013351D+03 0.0009121 0.0005308 -0.0002486
D 3.3897795D+03 0.0044158 0.0025839 -0.0012127
D 1.3961871D+03 0.0179966 0.0106107 -0.0049860
D 6.3880729D+02 0.0597185 0.0356879 -0.0168378
D 3.1529081D+02 0.1540893 0.0936860 -0.0443526
D 1.6450727D+02 0.2859949 0.1732167 -0.0820409
D 8.9573353D+01 0.3511610 0.1922728 -0.0878408
D 5.0105075D+01 0.2476392 0.0089520 0.0187311
D 2.8145921D+01 0.0852334 -0.3146950 0.2070246
D 1.5965204D+01 0.0090351 -0.4630815 0.2953455
D 9.1001525D+00 0.0012891 -0.2628534 0.0270959
D 5.3442793D+00 -0.0009785 -0.0544599 -0.3273769
D 3.5379889D+00 0.0008749 -0.0091837 -0.2450014
D 2.4822445D+00 -0.0005151 0.0000627 -0.3466603
D 1.3940717D+00 0.0001017 -0.0005219 -0.2038656
D 6.9236582D-01 -0.0000297 0.0000606 -0.0397631
D 2.4252270D-01 0.0000032 -0.0000179 -0.0017582
F 4F 5F
BASIS/ORB.ENERGY -22.3053860 -0.4674206
F 2.1069211D+03 -0.0003253 0.0001195
F 7.0664432D+02 -0.0028766 0.0010528
F 3.0080396D+02 -0.0157443 0.0058128
F 1.4554316D+02 -0.0569498 0.0209840
F 7.5301026D+01 -0.1490519 0.0554238
F 4.0200965D+01 -0.2825179 0.1009316
F 2.1409036D+01 -0.3684956 0.1174898
F 1.1324544D+01 -0.2845698 0.0171883
F 5.8348691D+00 -0.1023105 -0.2164675
F 2.8692829D+00 -0.0111785 -0.3894480
F 1.3303068D+00 -0.0006774 -0.3698164
F 5.6756884D-01 -0.0001604 -0.2314568
F 2.1186365D-01 -0.0000857 -0.0823569
-------------------------------------------------------------------------------------------------------
MENDELEVIUM [RN]7S(2)5F(13), 2F
CHARGE =101.000000
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 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 13
*** FINAL SCF RESULTS ***
E =-35703.431489770
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -5403.0511000 -1054.9704000 -277.4667400 -76.1701920 -18.1795560 -2.7202485 -0.2047874
S 3.3197211D+12 0.0000044 -0.0000020 0.0000010 0.0000005 -0.0000003 -0.0000001 0.0000000
S 3.0854929D+11 0.0000168 -0.0000075 0.0000037 0.0000020 -0.0000010 -0.0000005 0.0000001
S 4.5944571D+10 0.0000474 -0.0000211 0.0000104 0.0000055 -0.0000029 -0.0000013 0.0000003
S 9.3100875D+09 0.0001113 -0.0000493 0.0000244 0.0000129 -0.0000067 -0.0000030 0.0000007
S 2.3140966D+09 0.0002317 -0.0001024 0.0000506 0.0000268 -0.0000138 -0.0000062 0.0000015
S 6.8587039D+08 0.0004269 -0.0001882 0.0000929 0.0000492 -0.0000254 -0.0000113 0.0000028
S 2.3728454D+08 0.0007139 -0.0003141 0.0001551 0.0000821 -0.0000425 -0.0000189 0.0000047
S 8.9612632D+07 0.0012702 -0.0005582 0.0002755 0.0001458 -0.0000754 -0.0000335 0.0000083
S 3.2313443D+07 0.0025145 -0.0011041 0.0005449 0.0002883 -0.0001492 -0.0000663 0.0000165
S 1.1045240D+07 0.0049099 -0.0021558 0.0010639 0.0005629 -0.0002913 -0.0001294 0.0000322
S 3.7425115D+06 0.0092345 -0.0040605 0.0020046 0.0010607 -0.0005488 -0.0002438 0.0000607
S 1.3047393D+06 0.0165790 -0.0073190 0.0036159 0.0019135 -0.0009902 -0.0004400 0.0001095
S 4.7664120D+05 0.0286763 -0.0127564 0.0063116 0.0033414 -0.0017293 -0.0007683 0.0001913
S 1.8330298D+05 0.0477903 -0.0215411 0.0106824 0.0056585 -0.0029291 -0.0013016 0.0003241
S 7.4811442D+04 0.0757263 -0.0348457 0.0173503 0.0092006 -0.0047636 -0.0021167 0.0005269
S 3.2628115D+04 0.1135417 -0.0539066 0.0269840 0.0143275 -0.0074225 -0.0032991 0.0008216
S 1.5097301D+04 0.1629683 -0.0808874 0.0408701 0.0217576 -0.0112754 -0.0050109 0.0012471
S 7.2556421D+03 0.2196353 -0.1161210 0.0592984 0.0316430 -0.0164217 -0.0073032 0.0018197
S 3.5843132D+03 0.2534494 -0.1433106 0.0743788 0.0398914 -0.0207040 -0.0092027 0.0022890
S 1.8092426D+03 0.2174126 -0.1142312 0.0566937 0.0299122 -0.0155047 -0.0068978 0.0017221
S 9.2241675D+02 0.1034329 0.0677863 -0.0629083 -0.0382957 0.0207032 0.0093142 -0.0023309
S 4.7297762D+02 0.0150623 0.3986396 -0.3542975 -0.2193299 0.1184935 0.0532171 -0.0132582
S 2.4424373D+02 0.0006792 0.4929244 -0.5346859 -0.3516860 0.1945621 0.0880201 -0.0219915
S 1.2110738D+02 -0.0004610 0.1775667 0.0099877 0.0475010 -0.0347219 -0.0169347 0.0043085
S 7.0362870D+01 0.0004182 -0.0120969 0.7478239 0.9020099 -0.5934917 -0.2801274 0.0703107
S 3.9040334D+01 -0.0003416 0.0121835 0.4791530 0.6651691 -0.4643194 -0.2263880 0.0572155
S 2.1309149D+01 0.0002508 -0.0072983 0.0664368 -0.6872699 0.7208969 0.3884570 -0.0996184
S 1.2041802D+01 -0.0001566 0.0041899 0.0001531 -0.8443461 1.3062050 0.7915480 -0.2061263
S 6.4452989D+00 0.0000811 -0.0020842 0.0005084 -0.1382321 -0.4695591 -0.4554154 0.1252037
S 3.3239828D+00 -0.0000363 0.0009122 -0.0003633 -0.0008155 -1.1292176 -1.1321274 0.3220702
S 1.3208760D+00 0.0000189 -0.0004710 0.0001084 -0.0008780 -0.1794788 0.0944095 -0.0366343
S 7.6624688D-01 -0.0000121 0.0003011 -0.0000660 0.0004204 0.0423744 0.8966061 -0.3509755
S 3.5405327D-01 0.0000032 -0.0000796 0.0000206 -0.0000630 -0.0087857 0.4112662 -0.3120927
S 8.0536328D-02 -0.0000006 0.0000158 -0.0000037 0.0000141 0.0014471 0.0089995 0.5701885
S 3.1438162D-02 0.0000002 -0.0000061 0.0000014 -0.0000052 -0.0005449 -0.0018604 0.6269606
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -850.5392300 -221.2740500 -57.6146270 -12.1337720 -1.1977328
P 4.8748560D+08 0.0000111 -0.0000059 -0.0000032 -0.0000016 0.0000006
P 6.8680830D+07 0.0000347 -0.0000187 -0.0000100 -0.0000050 0.0000019
P 1.3811438D+07 0.0000941 -0.0000507 -0.0000271 -0.0000136 0.0000052
P 3.4160163D+06 0.0002313 -0.0001247 -0.0000667 -0.0000335 0.0000128
P 9.8188399D+05 0.0005389 -0.0002911 -0.0001559 -0.0000783 0.0000300
P 3.1654442D+05 0.0012211 -0.0006617 -0.0003546 -0.0001782 0.0000683
P 1.1212377D+05 0.0027493 -0.0014968 -0.0008030 -0.0004038 0.0001547
P 4.2903566D+04 0.0062243 -0.0034105 -0.0018326 -0.0009215 0.0003530
P 1.7559440D+04 0.0142484 -0.0078776 -0.0042431 -0.0021362 0.0008191
P 7.6007778D+03 0.0328338 -0.0183983 -0.0099433 -0.0050065 0.0019180
P 3.4614931D+03 0.0737489 -0.0421710 -0.0229158 -0.0115678 0.0044395
P 1.6517102D+03 0.1523311 -0.0897503 -0.0491524 -0.0248304 0.0095156
P 8.2257095D+02 0.2627051 -0.1605882 -0.0888928 -0.0451357 0.0173593
P 4.2645901D+02 0.3299111 -0.2019019 -0.1114652 -0.0563080 0.0215307
P 2.2771622D+02 0.2507902 -0.0747135 -0.0231686 -0.0093163 0.0035191
P 1.2310140D+02 0.0858913 0.2784510 0.2455496 0.1414096 -0.0562846
P 6.8712400D+01 0.0066635 0.5042391 0.4615944 0.2652210 -0.1038931
P 3.8504653D+01 0.0010544 0.2968215 0.1060471 0.0292633 -0.0103432
P 2.1160114D+01 -0.0007031 0.0531713 -0.5522408 -0.4998147 0.2231262
P 1.1922490D+01 0.0003571 0.0006674 -0.5448321 -0.5264423 0.2269863
P 6.5134234D+00 -0.0002096 0.0003899 -0.1293153 0.3623645 -0.2319050
P 3.4979269D+00 0.0001209 -0.0003148 -0.0040877 0.7166811 -0.4842809
P 1.8082522D+00 -0.0000513 0.0000705 -0.0010627 0.2572817 -0.0336551
P 8.3298031D-01 0.0000208 -0.0000320 0.0003064 0.0187548 0.5524350
P 3.7506513D-01 -0.0000080 0.0000120 -0.0001034 0.0003350 0.5241599
P 1.5245873D-01 0.0000020 -0.0000032 0.0000219 -0.0000414 0.1139358
D 3D 4D 5D
BASIS/ORB.ENERGY -175.8632100 -40.2170150 -6.0160077
D 3.8539209D+04 0.0001572 0.0000916 -0.0000432
D 9.6431755D+03 0.0009849 0.0005755 -0.0002712
D 3.3228183D+03 0.0048512 0.0028517 -0.0013469
D 1.3645113D+03 0.0195417 0.0115731 -0.0054708
D 6.2803495D+02 0.0631208 0.0379232 -0.0180125
D 3.1270424D+02 0.1589550 0.0970537 -0.0462162
D 1.6378220D+02 0.2927623 0.1779005 -0.0848120
D 8.8714393D+01 0.3566807 0.1922102 -0.0874898
D 4.9013840D+01 0.2392393 -0.0155796 0.0336759
D 2.7359405D+01 0.0732026 -0.3453459 0.2281205
D 1.5604610D+01 0.0072275 -0.4498662 0.2856488
D 9.0416825D+00 0.0006167 -0.2352950 -0.0063225
D 5.4718791D+00 -0.0002833 -0.0491004 -0.2999511
D 3.7119397D+00 0.0001262 -0.0089536 -0.2881490
D 2.4441302D+00 -0.0000946 -0.0005909 -0.3431305
D 1.3967653D+00 0.0000038 -0.0003476 -0.1780763
D 7.3719247D-01 -0.0000085 0.0000295 -0.0381959
D 3.0859683D-01 -0.0000005 -0.0000166 -0.0028055
F 4F 5F
BASIS/ORB.ENERGY -23.2933530 -0.4881710
F 2.1091038D+03 -0.0003455 0.0001290
F 7.0804495D+02 -0.0030744 0.0011454
F 3.0016793D+02 -0.0168129 0.0063130
F 1.4541138D+02 -0.0598134 0.0224355
F 7.5355015D+01 -0.1550036 0.0586030
F 4.0217323D+01 -0.2895853 0.1049305
F 2.1415664D+01 -0.3699927 0.1182387
F 1.1331146D+01 -0.2750585 0.0061803
F 5.8433329D+00 -0.0934759 -0.2336967
F 2.8704904D+00 -0.0095960 -0.3953494
F 1.3291926D+00 -0.0007219 -0.3603107
F 5.6835306D-01 -0.0002228 -0.2181243
F 2.1330351D-01 -0.0001012 -0.0748662
-------------------------------------------------------------------------------------------------------
NOBELIUM [RN]7S(2)5F(14), 1S
CHARGE =102.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 35 26 18 13
NUMBER OF CLOSED SHELLS 7 5 3 2
NUMBER OF OPEN SHELLS 0 0 0 0
OPEN SHELL OCCUPATION NUMBER 0 0 0 0
*** FINAL SCF RESULTS ***
E =-36645.981043563
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -5541.5645000 -1086.3249000 -286.3938300 -78.9256290 -18.8873100 -2.8023278 -0.2073940
S 3.2489842D+12 0.0000049 -0.0000022 0.0000011 0.0000006 -0.0000003 -0.0000001 0.0000000
S 3.0419762D+11 0.0000186 -0.0000083 0.0000041 0.0000022 -0.0000011 -0.0000005 0.0000001
S 4.5797007D+10 0.0000524 -0.0000234 0.0000116 0.0000062 -0.0000032 -0.0000014 0.0000004
S 9.0175846D+09 0.0001257 -0.0000560 0.0000277 0.0000147 -0.0000076 -0.0000034 0.0000008
S 2.2175415D+09 0.0002562 -0.0001139 0.0000563 0.0000299 -0.0000155 -0.0000069 0.0000017
S 6.6548830D+08 0.0004614 -0.0002047 0.0001012 0.0000536 -0.0000279 -0.0000124 0.0000031
S 2.3511209D+08 0.0007416 -0.0003284 0.0001623 0.0000860 -0.0000447 -0.0000199 0.0000049
S 9.3565629D+07 0.0012502 -0.0005530 0.0002732 0.0001448 -0.0000752 -0.0000335 0.0000082
S 3.4428209D+07 0.0026051 -0.0011512 0.0005687 0.0003014 -0.0001566 -0.0000696 0.0000172
S 1.1470997D+07 0.0052117 -0.0023028 0.0011376 0.0006030 -0.0003132 -0.0001393 0.0000343
S 3.8000470D+06 0.0098060 -0.0043390 0.0021443 0.0011366 -0.0005904 -0.0002626 0.0000647
S 1.3034368D+06 0.0176393 -0.0078365 0.0038756 0.0020546 -0.0010674 -0.0004747 0.0001170
S 4.7067372D+05 0.0304036 -0.0136127 0.0067424 0.0035759 -0.0018578 -0.0008263 0.0002037
S 1.8044847D+05 0.0499418 -0.0226636 0.0112519 0.0059711 -0.0031030 -0.0013803 0.0003402
S 7.4289263D+04 0.0773401 -0.0358287 0.0178599 0.0094880 -0.0049311 -0.0021934 0.0005406
S 3.2768456D+04 0.1153996 -0.0551528 0.0276408 0.0147037 -0.0076480 -0.0034029 0.0008390
S 1.5141261D+04 0.1672644 -0.0835411 0.0422543 0.0225343 -0.0117202 -0.0052139 0.0012847
S 7.2414792D+03 0.2222269 -0.1182372 0.0604588 0.0323260 -0.0168497 -0.0075016 0.0018503
S 3.5859565D+03 0.2511668 -0.1420297 0.0736682 0.0395581 -0.0205869 -0.0091592 0.0022556
S 1.8122793D+03 0.2135407 -0.1087861 0.0532849 0.0280494 -0.0146263 -0.0065137 0.0016094
S 9.1843375D+02 0.0984049 0.0850400 -0.0760530 -0.0462174 0.0251551 0.0113264 -0.0028022
S 4.7184691D+02 0.0126782 0.4078644 -0.3663495 -0.2278336 0.1234459 0.0555095 -0.0136966
S 2.4587404D+02 0.0010171 0.4792996 -0.5210840 -0.3441637 0.1919365 0.0869841 -0.0215056
S 1.2100148D+02 -0.0007776 0.1707142 0.0504091 0.0868262 -0.0610406 -0.0293154 0.0073064
S 7.0281008D+01 0.0007035 -0.0180056 0.7613261 0.9324645 -0.6154391 -0.2911202 0.0724253
S 3.8977150D+01 -0.0005438 0.0150418 0.4456182 0.6044373 -0.4304336 -0.2112785 0.0527611
S 2.1318029D+01 0.0003920 -0.0093647 0.0582993 -0.7518474 0.8211697 0.4477376 -0.1135367
S 1.2028101D+01 -0.0002453 0.0055057 -0.0010630 -0.8032014 1.2495880 0.7618933 -0.1969406
S 6.4154817D+00 0.0001277 -0.0027921 0.0010739 -0.1146105 -0.5770524 -0.5508870 0.1504703
S 3.3461427D+00 -0.0000573 0.0012405 -0.0006487 -0.0011442 -1.0741209 -1.0809896 0.3040047
S 1.3207744D+00 0.0000295 -0.0006360 0.0002737 -0.0003584 -0.1596401 0.1792798 -0.0620240
S 7.6640180D-01 -0.0000192 0.0004126 -0.0001764 0.0000964 0.0400530 0.8553697 -0.3397984
S 3.6074458D-01 0.0000051 -0.0001109 0.0000508 0.0000204 -0.0085133 0.3883299 -0.2948199
S 8.0611525D-02 -0.0000010 0.0000209 -0.0000093 -0.0000031 0.0013394 0.0086320 0.5963374
S 3.1110764D-02 0.0000004 -0.0000080 0.0000036 0.0000015 -0.0005029 -0.0018653 0.5986619
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -871.6405500 -227.5264900 -59.5057070 -12.5515400 -1.2163888
P 4.8036783D+08 0.0000119 -0.0000064 -0.0000034 -0.0000017 0.0000007
P 6.7913052D+07 0.0000370 -0.0000199 -0.0000107 -0.0000054 0.0000021
P 1.3747703D+07 0.0001000 -0.0000539 -0.0000289 -0.0000146 0.0000056
P 3.3758987D+06 0.0002482 -0.0001340 -0.0000719 -0.0000363 0.0000138
P 9.6669786D+05 0.0005737 -0.0003105 -0.0001667 -0.0000841 0.0000321
P 3.1408191D+05 0.0012816 -0.0006960 -0.0003739 -0.0001887 0.0000720
P 1.1204526D+05 0.0028770 -0.0015697 -0.0008443 -0.0004263 0.0001628
P 4.2893582D+04 0.0065295 -0.0035855 -0.0019316 -0.0009753 0.0003724
P 1.7545411D+04 0.0148568 -0.0082341 -0.0044473 -0.0022482 0.0008591
P 7.6096362D+03 0.0340581 -0.0191319 -0.0103670 -0.0052416 0.0020016
P 3.4612270D+03 0.0765432 -0.0438994 -0.0239253 -0.0121283 0.0046388
P 1.6497869D+03 0.1564957 -0.0924706 -0.0507798 -0.0257609 0.0098409
P 8.2307748D+02 0.2664190 -0.1633283 -0.0906937 -0.0462478 0.0177256
P 4.2658298D+02 0.3312263 -0.2017494 -0.1113252 -0.0564195 0.0215043
P 2.2712643D+02 0.2447435 -0.0632823 -0.0150644 -0.0049108 0.0017741
P 1.2297752D+02 0.0793134 0.2965162 0.2620545 0.1516975 -0.0601375
P 6.8659038D+01 0.0062039 0.5029246 0.4608707 0.2657189 -0.1038179
P 3.8491088D+01 0.0006280 0.2820459 0.0765676 0.0086530 -0.0016413
P 2.1202050D+01 -0.0004311 0.0473504 -0.5751273 -0.5273190 0.2349473
P 1.1948102D+01 0.0001795 0.0006729 -0.5242062 -0.5034150 0.2153425
P 6.5742798D+00 -0.0001008 0.0002063 -0.1159481 0.4098443 -0.2598486
P 3.4965427D+00 0.0000603 -0.0002246 -0.0045792 0.7136836 -0.4794968
P 1.7776097D+00 -0.0000240 0.0000359 -0.0004938 0.2293275 0.0056331
P 8.2803544D-01 0.0000102 -0.0000183 0.0001111 0.0131860 0.5623282
P 3.7302744D-01 -0.0000039 0.0000067 -0.0000309 0.0010092 0.5061029
P 1.5022828D-01 0.0000010 -0.0000018 0.0000036 -0.0002087 0.1040648
D 3D 4D 5D
BASIS/ORB.ENERGY -180.7206400 -41.5806400 -6.2372830
D 3.6197145D+04 0.0001829 -0.0001070 0.0000507
D 9.0682083D+03 0.0011410 -0.0006693 0.0003173
D 3.1480221D+03 0.0055690 -0.0032899 0.0015624
D 1.2939016D+03 0.0224704 -0.0133675 0.0063591
D 5.9147639D+02 0.0731241 -0.0442250 0.0211273
D 2.9134083D+02 0.1816550 -0.1114098 0.0534036
D 1.5177063D+02 0.3137096 -0.1904862 0.0911139
D 8.3258294D+01 0.3378728 -0.1719420 0.0769061
D 4.7915869D+01 0.2024587 0.0388483 -0.0463550
D 2.8754443D+01 0.0677533 0.2863682 -0.1886539
D 1.7661784D+01 0.0103179 0.4099714 -0.2733449
D 1.0635773D+01 0.0011411 0.2900444 -0.0765050
D 6.1604910D+00 -0.0003578 0.0849132 0.3001137
D 3.7437625D+00 0.0001926 0.0060721 0.3817096
D 2.4013063D+00 -0.0001635 0.0021584 0.3017591
D 1.3837302D+00 0.0000289 -0.0001789 0.1726080
D 6.5282376D-01 -0.0000129 0.0000855 0.0293887
D 1.3445144D-01 0.0000004 -0.0000027 0.0005581
F 4F 5F
BASIS/ORB.ENERGY -24.2892590 -0.5128740
F 2.1168731D+03 -0.0003698 0.0001395
F 7.0922986D+02 -0.0032552 0.0012284
F 3.0051677D+02 -0.0179667 0.0068189
F 1.4377918D+02 -0.0654865 0.0248876
F 7.3806840D+01 -0.1663928 0.0635424
F 3.9667554D+01 -0.2910990 0.1062272
F 2.1672925D+01 -0.3521264 0.1125517
F 1.1902688D+01 -0.2620128 0.0087871
F 6.4125625D+00 -0.0990163 -0.2049442
F 3.3025908D+00 -0.0131514 -0.3678172
F 1.5892106D+00 -0.0004210 -0.3702317
F 6.8635396D-01 -0.0000199 -0.2471784
F 2.5311325D-01 -0.0000015 -0.0921750
-------------------------------------------------------------------------------------------------------
LAWRENCIUM [RN]7S(2)6D(1)5F(14), 2D
CHARGE =103.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 35 26 18 13
NUMBER OF CLOSED SHELLS 7 5 3 2
NUMBER OF OPEN SHELLS 0 0 1 0
OPEN SHELL OCCUPATION NUMBER 0 0 1 0
*** FINAL SCF RESULTS ***
E =-37607.117579940
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S 7S
BASIS/ORB.ENERGY -5683.4666000 -1118.8066000 -295.8351800 -82.0268870 -19.8827970 -3.0852902 -0.2459073
S 3.9674449D+12 0.0000051 -0.0000023 0.0000011 0.0000006 -0.0000003 -0.0000001 0.0000000
S 3.0998446D+11 0.0000212 -0.0000096 0.0000048 0.0000025 -0.0000013 -0.0000006 0.0000002
S 4.4219987D+10 0.0000595 -0.0000268 0.0000133 0.0000071 -0.0000037 -0.0000017 0.0000005
S 8.6642089D+09 0.0001383 -0.0000621 0.0000307 0.0000163 -0.0000085 -0.0000038 0.0000010
S 2.1905312D+09 0.0002758 -0.0001234 0.0000611 0.0000324 -0.0000169 -0.0000076 0.0000021
S 6.5291003D+08 0.0005098 -0.0002277 0.0001126 0.0000598 -0.0000312 -0.0000141 0.0000038
S 2.3171930D+08 0.0007760 -0.0003459 0.0001711 0.0000909 -0.0000474 -0.0000214 0.0000058
S 9.5239269D+07 0.0012952 -0.0005767 0.0002852 0.0001514 -0.0000790 -0.0000356 0.0000097
S 3.5362672D+07 0.0027056 -0.0012034 0.0005951 0.0003160 -0.0001648 -0.0000743 0.0000203
S 1.1834136D+07 0.0054416 -0.0024198 0.0011966 0.0006353 -0.0003314 -0.0001493 0.0000407
S 3.8675549D+06 0.0103962 -0.0046294 0.0022901 0.0012161 -0.0006343 -0.0002859 0.0000780
S 1.3033025D+06 0.0187975 -0.0084044 0.0041604 0.0022095 -0.0011527 -0.0005195 0.0001417
S 4.6460724D+05 0.0321745 -0.0145008 0.0071902 0.0038204 -0.0019932 -0.0008983 0.0002451
S 1.7850768D+05 0.0516680 -0.0236033 0.0117296 0.0062353 -0.0032538 -0.0014666 0.0004001
S 7.4219301D+04 0.0791841 -0.0369316 0.0184338 0.0098126 -0.0051218 -0.0023084 0.0006299
S 3.2794928D+04 0.1189414 -0.0572136 0.0286937 0.0152859 -0.0079828 -0.0035991 0.0009818
S 1.5070360D+04 0.1716991 -0.0863852 0.0437782 0.0234061 -0.0122296 -0.0055122 0.0015046
S 7.2199568D+03 0.2220187 -0.1187167 0.0606750 0.0324568 -0.0169780 -0.0076607 0.0020885
S 3.6051838D+03 0.2484202 -0.1406792 0.0731483 0.0394380 -0.0206365 -0.0092987 0.0025422
S 1.8136838D+03 0.2126191 -0.1032805 0.0490489 0.0254313 -0.0132272 -0.0059752 0.0016175
S 9.0344198D+02 0.0926437 0.1062352 -0.0913669 -0.0549621 0.0298572 0.0136423 -0.0036958
S 4.6813900D+02 0.0094178 0.4161545 -0.3814195 -0.2397262 0.1309320 0.0596309 -0.0163779
S 2.4541320D+02 0.0016116 0.4697817 -0.5032400 -0.3307498 0.1847871 0.0850121 -0.0230887
S 1.1580165D+02 -0.0013311 0.1644112 0.1145041 0.1464545 -0.0982251 -0.0479190 0.0126422
S 6.9777657D+01 0.0012599 -0.0354239 0.7475454 0.9455283 -0.6328902 -0.3028999 0.0847295
S 3.9119662D+01 -0.0008821 0.0220608 0.4170598 0.5134510 -0.3594900 -0.1813011 0.0480434
S 2.0896731D+01 0.0006217 -0.0136871 0.0515353 -0.8015280 0.9033038 0.5104528 -0.1398640
S 1.2138201D+01 -0.0003993 0.0083794 -0.0029390 -0.7329301 1.1565940 0.7094710 -0.2098505
S 6.3765371D+00 0.0001963 -0.0040337 0.0014400 -0.1143952 -0.6668407 -0.6348242 0.2018824
S 3.3353146D+00 -0.0000884 0.0018057 -0.0007683 0.0063186 -1.0191810 -1.0695968 0.3262351
S 1.3405308D+00 0.0000422 -0.0008602 0.0003081 -0.0035258 -0.1195572 0.3647951 -0.1128564
S 7.2285688D-01 -0.0000271 0.0005520 -0.0001934 0.0021639 0.0231658 0.8213579 -0.4568829
S 3.6247974D-01 0.0000088 -0.0001803 0.0000659 -0.0006705 -0.0057110 0.2899926 -0.2001377
S 8.5177924D-02 -0.0000016 0.0000323 -0.0000116 0.0001224 0.0007900 0.0084372 0.7816438
S 3.1672413D-02 0.0000006 -0.0000115 0.0000042 -0.0000438 -0.0002741 -0.0019186 0.4267255
P 2P 3P 4P 5P 6P
BASIS/ORB.ENERGY -893.3238800 -234.1531200 -61.6977700 -13.2351450 -1.3907309
P 3.7082389D+08 0.0000149 -0.0000080 -0.0000043 -0.0000022 0.0000009
P 5.5960854D+07 0.0000432 -0.0000233 -0.0000125 -0.0000064 0.0000025
P 1.2078576D+07 0.0001116 -0.0000603 -0.0000324 -0.0000164 0.0000064
P 3.1161045D+06 0.0002701 -0.0001461 -0.0000786 -0.0000398 0.0000156
P 3.0663962D+05 0.0013478 -0.0007334 -0.0003950 -0.0002003 0.0000782
P 9.2071816D+05 0.0006136 -0.0003328 -0.0001791 -0.0000908 0.0000355
P 1.1134365D+05 0.0029900 -0.0016349 -0.0008816 -0.0004473 0.0001747
P 4.3139101D+04 0.0067395 -0.0037084 -0.0020032 -0.0010165 0.0003968
P 1.7688129D+04 0.0154085 -0.0085605 -0.0046349 -0.0023548 0.0009200
P 7.6444766D+03 0.0353691 -0.0199135 -0.0108222 -0.0054993 0.0021474
P 3.4684548D+03 0.0791925 -0.0455582 -0.0248900 -0.0126816 0.0049585
P 1.6475737D+03 0.1620285 -0.0959885 -0.0528878 -0.0269665 0.0105359
P 8.1737833D+02 0.2740289 -0.1685891 -0.0938159 -0.0480902 0.0188394
P 4.2257661D+02 0.3308159 -0.1998000 -0.1103189 -0.0561043 0.0218726
P 2.2598536D+02 0.2338110 -0.0498431 -0.0052023 0.0003953 -0.0003320
P 1.2410979D+02 0.0734748 0.3020465 0.2657667 0.1549321 -0.0627582
P 7.0043697D+01 0.0065318 0.4923785 0.4570145 0.2648072 -0.1060374
P 3.9661712D+01 0.0002507 0.2821623 0.0663690 0.0019663 0.0016800
P 2.1342733D+01 -0.0001875 0.0495309 -0.6026288 -0.5647143 0.2574318
P 1.1896995D+01 0.0000292 -0.0018687 -0.5091093 -0.4716903 0.2049053
P 6.4622849D+00 -0.0000139 0.0012889 -0.0982267 0.4836823 -0.3154239
P 3.4133231D+00 0.0000162 -0.0007687 -0.0032145 0.6934292 -0.4751643
P 1.7052642D+00 -0.0000047 0.0003090 -0.0003530 0.1878976 0.0663569
P 8.2660041D-01 0.0000024 -0.0001454 0.0000825 0.0064133 0.5843690
P 3.8674833D-01 -0.0000009 0.0000564 -0.0000179 0.0017111 0.4640145
P 1.6221806D-01 0.0000002 -0.0000140 0.0000002 -0.0004010 0.0935939
D 3D 4D 5D 6D
BASIS/ORB.ENERGY -185.9085000 -43.2300790 -6.7027483 -0.1489716
D 3.3883219D+04 0.0002137 0.0001256 0.0000600 -0.0000116
D 8.4622061D+03 0.0013466 0.0007936 0.0003792 -0.0000737
D 2.9454143D+03 0.0065288 0.0038728 0.0018550 -0.0003592
D 1.2165807D+03 0.0259096 0.0155003 0.0074336 -0.0014459
D 5.6042849D+02 0.0812883 0.0494247 0.0238260 -0.0046158
D 2.8051156D+02 0.1897276 0.1169663 0.0564986 -0.0110198
D 1.4961578D+02 0.3080649 0.1869001 0.0901688 -0.0173963
D 8.4181768D+01 0.3249765 0.1649748 0.0736073 -0.0143832
D 4.8470185D+01 0.2099833 -0.0513135 -0.0544220 0.0121681
D 2.7105659D+01 0.0649045 -0.3857388 -0.2600051 0.0521909
D 1.5063187D+01 0.0036298 -0.4663556 -0.2864395 0.0590150
D 8.2071522D+00 0.0009501 -0.1930718 0.1558441 -0.0484733
D 4.3572264D+00 -0.0005286 -0.0216994 0.5390371 -0.1301160
D 2.2265941D+00 0.0001700 -0.0010543 0.3945681 -0.0898195
D 1.0648062D+00 -0.0000865 0.0000320 0.1011806 0.1313288
D 3.9734160D-01 0.0000223 -0.0000431 0.0051765 0.3838320
D 1.3720912D-01 -0.0000085 0.0000136 -0.0000880 0.4862047
D 4.3347259D-02 0.0000026 -0.0000038 0.0000499 0.3031453
F 4F 5F
BASIS/ORB.ENERGY -25.5654800 -0.7656116
F 2.1242808D+03 -0.0003941 -0.0001541
F 7.0941607D+02 -0.0034698 -0.0013592
F 3.0046753D+02 -0.0190554 -0.0074978
F 1.4366872D+02 -0.0688755 -0.0271752
F 7.3742902D+01 -0.1731135 -0.0684943
F 3.9627640D+01 -0.2972964 -0.1121598
F 2.1694527D+01 -0.3512684 -0.1142564
F 1.1940555D+01 -0.2532281 0.0014132
F 6.4417387D+00 -0.0916219 0.2254609
F 3.3092089D+00 -0.0113389 0.3830287
F 1.6026906D+00 -0.0003066 0.3597547
F 7.1663710D-01 -0.0000201 0.2181153
F 2.8133596D-01 0.0000014 0.0684116