INDIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10)5P(1), 2P (84333/8433/75) Nuclear Charge = 49.00 Symmetry Species S P D Number of CGTFs 5 4 2 Number of Closed Shells 5 3 2 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 1 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -1.66666666666667D+00 K112 = 1.33333333333333D-01 ### Total Energy = -5740.1161238282 Virial Ratio = -2.0000000265 Kinetic Energy = 5740.1159717092 Potential Energy = -11480.2320955374 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 1097167.2629083 164467.5988493 37430.3365958 10595.4002175 3450.7878423 Expnt.= 1240.2630019 484.1200878 193.5285666 Coeff.= .0002348 .0018208 .0094739 .0385872 .1262989 Coeff.= .3017103 .4342085 .2321924 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1231.8971364 382.4486461 63.4500536 27.2251219 Coeff.= -.0256554 -.1252580 .5809382 .5117445 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 45.5281882 8.3837783 3.8632352 Coeff.= -.2728736 .8388996 .3145748 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 7.0402627 1.6155931 .7101595 Coeff.= -.3295760 .7976918 .4042465 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .9753276 .1447992 .0543067 Coeff.= -.1566049 .6722306 .4345488 CGTF# 6: Type = 2p Primitives = 8 Expnt.= 20142.1393142 4772.5881084 1548.3220572 590.0076018 248.7677151 Expnt.= 111.5967048 52.7719772 24.4283473 Coeff.= .0003418 .0029892 .0164855 .0660877 .1926334 Coeff.= .3649389 .3823048 .1511292 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 121.7874446 20.3806793 9.6179904 4.4046466 Coeff.= -.0222876 .2971103 .5559545 .2300553 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 2.6261228 1.1659812 .5011164 Coeff.= .4498465 .5001017 .1325918 CGTF# 9: Type = 2p Primitives = 3 Expnt.= .2165864 .0837798 .0325456 Coeff.= .2870438 .5456203 .2859159 CGTF#10: Type = 3d Primitives = 7 Expnt.= 850.7780717 256.1917292 98.5882888 42.4700187 19.3136623 Expnt.= 8.9460818 3.9569709 Coeff.= .0019057 .0166745 .0780831 .2262339 .3942668 Coeff.= .3837353 .1325499 CGTF#11: Type = 3d Primitives = 5 Expnt.= 7.6300092 3.3257682 1.5039047 .6514944 .2555704 Coeff.= .0627576 .2832841 .4284330 .3402487 .1088991 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -997.7891038 -149.3897928 -29.6221097 -4.9755540 -.3723555 CGTF# 1 .9977262 -.3362952 -.1467327 .0630745 .0164755 CGTF# 2 .0072472 1.0437915 .5536970 -.2452042 -.0686481 CGTF# 3 -.0013421 .0210922 -1.1187614 .6531253 .1716778 CGTF# 4 .0004351 -.0030896 -.0067440 -1.1544900 -.4395148 CGTF# 5 -.0000939 .0005532 .0001725 -.0042454 1.0705325 P Symmetry 2P 3P 4P 5P Orbital Energy = -139.1711425 -25.3732341 -3.5064323 -.1971320 CGTF# 6 .9964396 .4781719 -.1959372 -.0391062 CGTF# 7 .0084117 -1.1007227 .6517468 .1366526 CGTF# 8 -.0008357 -.0095062 -1.1589923 -.3080684 CGTF# 9 .0001015 .0004752 -.0025434 1.0345268 D Symmetry 3D 4D Orbital Energy = -17.5887953 -1.0627964 CGTF#10 .9982530 .3653445 CGTF#11 .0051167 -1.0629955 ======================================================================================= TIN K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10)5P(2), 3P (84333/8433/75) Nuclear Charge = 50.00 Symmetry Species S P D Number of CGTFs 5 4 2 Number of Closed Shells 5 3 2 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 2 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -6.66666666666667D-01 K112 = -6.66666666666667D-02 ### Total Energy = -6022.8765760596 Virial Ratio = -2.0000000216 Kinetic Energy = 6022.8764461299 Potential Energy = -12045.7530221895 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 1144389.1061859 171538.8903845 39038.5237148 11050.6512232 3599.1665182 Expnt.= 1293.7499272 505.1027457 201.9592040 Coeff.= .0002343 .0018174 .0094563 .0385184 .1261020 Coeff.= .3013323 .4342032 .2327968 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1283.0008859 398.4447838 66.3068984 28.5097501 Coeff.= -.0257212 -.1255122 .5797785 .5129829 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 47.6138768 8.8123111 4.0635294 Coeff.= -.2747076 .8431648 .3115126 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 7.4599435 1.7348856 .7792958 Coeff.= -.3357333 .7997670 .4054387 CGTF# 5: Type = 1s Primitives = 3 Expnt.= 1.1095236 .1754181 .0671642 Coeff.= -.1876212 .7037422 .4162139 CGTF# 6: Type = 2p Primitives = 8 Expnt.= 21031.7885760 4983.4078624 1616.8269646 616.2213755 259.9470143 Expnt.= 116.7287516 55.2888531 25.6415365 Coeff.= .0003410 .0029833 .0164584 .0660081 .1924328 Coeff.= .3643852 .3821462 .1518127 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 127.3167541 21.4036745 10.1598601 4.6752861 Coeff.= -.0224396 .2970573 .5549727 .2302937 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 2.8224492 1.2691053 .5562617 Coeff.= .4505319 .5005089 .1280242 CGTF# 9: Type = 2p Primitives = 3 Expnt.= .2599126 .1059187 .0428111 Coeff.= .3327190 .5390370 .2358462 CGTF#10: Type = 3d Primitives = 7 Expnt.= 904.8939298 272.5479541 104.9668807 45.2760217 20.6340314 Expnt.= 9.5911727 4.2659352 Coeff.= .0018539 .0162849 .0767246 .2239233 .3933284 Coeff.= .3851680 .1341166 CGTF#11: Type = 3d Primitives = 5 Expnt.= 8.2911949 3.6719425 1.6902427 .7491244 .3002413 Coeff.= .0623125 .2818993 .4317352 .3364532 .0984536 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -1041.2116644 -156.9718575 -31.5964723 -5.5114127 -.4761692 CGTF# 1 .9977061 .3368069 .1476461 .0643228 .0183667 CGTF# 2 .0073027 -1.0438018 -.5566483 -.2502777 -.0752247 CGTF# 3 -.0013659 -.0213382 1.1199322 .6648290 .1939854 CGTF# 4 .0004525 .0031924 .0066804 -1.1593471 -.4717213 CGTF# 5 -.0001048 -.0006094 -.0001781 -.0046268 1.0797862 P Symmetry 2P 3P 4P 5P Orbital Energy = -146.4885852 -27.2081058 -3.9683570 -.2648889 CGTF# 6 .9963862 .4810999 -.2006785 -.0469707 CGTF# 7 .0085033 -1.1016826 .6676173 .1649055 CGTF# 8 -.0008718 -.0098997 -1.1658770 -.3712392 CGTF# 9 .0001213 .0005524 -.0026905 1.0494186 D Symmetry 3D 4D Orbital Energy = -19.1627143 -1.3688096 CGTF#10 .9980665 .3818987 CGTF#11 .0054466 -1.0686223 ============================================================================================ ANTIMONY K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10)5P(3), 4S (84333/8433/75) Nuclear Charge = 51.00 Symmetry Species S P D Number of CGTFs 5 4 2 Number of Closed Shells 5 3 2 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 3 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -3.33333333333333D-01 K112 = -1.33333333333333D-01 ### Total Energy = -6313.4279920797 Virial Ratio = -2.0000000378 Kinetic Energy = 6313.4277533837 Potential Energy = -12626.8557454634 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 1192814.1601952 178802.4079224 40692.4106137 11518.8108123 3751.5865693 Expnt.= 1348.6218791 526.5994259 210.5864820 Coeff.= .0002338 .0018134 .0094359 .0384400 .1258866 Coeff.= .3009437 .4342232 .2334194 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1335.1595393 414.7724415 69.2266682 29.8248562 Coeff.= -.0257842 -.1257577 .5786696 .5141667 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 49.7477794 9.2529513 4.2688591 Coeff.= -.2764790 .8471332 .3087261 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 7.8918611 1.8560180 .8491171 Coeff.= -.3418782 .8054128 .4031854 CGTF# 5: Type = 1s Primitives = 3 Expnt.= 1.2404164 .2067543 .0804543 Coeff.= -.2139186 .7248236 .4071137 CGTF# 6: Type = 2p Primitives = 8 Expnt.= 22160.9279716 5250.5899368 1703.5480780 649.3422170 273.9168159 Expnt.= 123.0303513 58.2769837 27.0197358 Coeff.= .0003345 .0029277 .0161694 .0649943 .1903472 Coeff.= .3624912 .3843272 .1545804 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 132.9946663 22.4461054 10.7150786 4.9538312 Coeff.= -.0225773 .2972234 .5538577 .2304895 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 3.0255944 1.3766457 .6115740 Coeff.= .4515368 .5013014 .1231590 CGTF# 9: Type = 2p Primitives = 3 Expnt.= .3038033 .1274553 .0528529 Coeff.= .3672287 .5298010 .2030788 CGTF#10: Type = 3d Primitives = 7 Expnt.= 959.6946967 289.1047329 111.4219776 48.1162332 21.9704206 Expnt.= 10.2450586 4.5802400 Coeff.= .0018099 .0159550 .0755832 .2220279 .3926643 Coeff.= .3862423 .1352174 CGTF#11: Type = 3d Primitives = 5 Expnt.= 8.9522753 4.0236466 1.8803566 .8485891 .3449991 Coeff.= .0621509 .2808610 .4349350 .3324712 .0904215 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -1085.5769969 -164.7521310 -33.6337255 -6.0621219 -.5815376 CGTF# 1 .9976860 .3373010 .1485283 .0655403 .0199988 CGTF# 2 .0073586 -1.0438119 -.5595007 -.2552747 -.0808276 CGTF# 3 -.0013897 -.0215732 1.1210954 .6762202 .2134374 CGTF# 4 .0004693 .0032891 .0065676 -1.1641533 -.4983164 CGTF# 5 -.0001143 -.0006559 -.0001827 -.0049990 1.0876163 P Symmetry 2P 3P 4P 5P Orbital Energy = -154.0031830 -29.1052868 -4.4440748 -.3345666 CGTF# 6 .9962738 .4838973 -.2053127 -.0532879 CGTF# 7 .0087356 -1.1025626 .6832198 .1879387 CGTF# 8 -.0009255 -.0102424 -1.1729719 -.4221229 CGTF# 9 .0001404 .0006016 -.0022973 1.0631294 D Symmetry 3D 4D Orbital Energy = -20.7975259 -1.6877095 CGTF#10 .9979041 .3968993 CGTF#11 .0057093 -1.0739222 ======================================================================================= TELLURIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10)5P(4), 3P (84333/8433/75) Nuclear Charge = 52.00 Symmetry Species S P D Number of CGTFs 5 4 2 Number of Closed Shells 5 3 2 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 4 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -1.66666666666667D-01 K112 = -1.66666666666667D-02 ### Total Energy = -6611.7244197519 Virial Ratio = -2.0000000443 Kinetic Energy = 6611.7241269167 Potential Energy = -13223.4485466686 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 1242279.4536623 186216.3572029 42379.9430083 11996.6324148 3907.2922251 Expnt.= 1404.7278284 548.5875954 219.4086442 Coeff.= .0002334 .0018097 .0094166 .0383643 .1256712 Coeff.= .3005470 .4342424 .2340485 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1388.3454879 431.4241929 72.2117143 31.1720925 Coeff.= -.0258455 -.1259966 .5775731 .5153353 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 51.9304229 9.7053682 4.4790748 Coeff.= -.2781817 .8508701 .3061417 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 8.3364756 1.9794595 .9196315 Coeff.= -.3478066 .8136870 .3983245 CGTF# 5: Type = 1s Primitives = 3 Expnt.= 1.3702239 .2400173 .0939735 Coeff.= -.2372101 .7459684 .3979896 CGTF# 6: Type = 2p Primitives = 8 Expnt.= 23223.5877271 5502.5722900 1785.4076777 680.6112411 287.1575803 Expnt.= 129.0471988 61.1693784 28.3770034 Coeff.= .0003308 .0028953 .0160021 .0644157 .1891338 Coeff.= .3612125 .3854456 .1563789 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 138.7899962 23.5157530 11.2869822 5.2409333 Coeff.= -.0227058 .2973283 .5527764 .2307596 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 3.2357594 1.4896178 .6682048 Coeff.= .4526116 .5017665 .1189381 CGTF# 9: Type = 2p Primitives = 3 Expnt.= .3605095 .1494322 .0604888 Coeff.= .3766807 .5220150 .2062157 CGTF#10: Type = 3d Primitives = 7 Expnt.= 1017.1114278 306.4649917 118.1930564 51.0985509 23.3776102 Expnt.= 10.9332188 4.9101697 Coeff.= .0017652 .0156141 .0743777 .2199224 .3917379 Coeff.= .3876556 .1366285 CGTF#11: Type = 3d Primitives = 5 Expnt.= 9.5941899 4.3689734 2.0686128 .9480779 .3901148 Coeff.= .0626937 .2813459 .4379005 .3273666 .0831266 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -1130.9045344 -172.7494199 -35.7523589 -6.6459361 -.7003144 CGTF# 1 .9976658 .3377790 .1493806 .0667284 .0215237 CGTF# 2 .0074149 -1.0438187 -.5622616 -.2601397 -.0861473 CGTF# 3 -.0014137 -.0218067 1.1222492 .6874266 .2315486 CGTF# 4 .0004863 .0033857 .0064091 -1.1689540 -.5242751 CGTF# 5 -.0001234 -.0006993 -.0001854 -.0053617 1.0955675 P Symmetry 2P 3P 4P 5P Orbital Energy = -161.7337925 -31.0832115 -4.9519376 -.3596795 CGTF# 6 .9961897 .4866165 -.2097549 -.0583956 CGTF# 7 .0089008 -1.1034638 .6982183 .2068447 CGTF# 8 -.0009675 -.0105314 -1.1795714 -.4635259 CGTF# 9 .0001545 .0006451 -.0030151 1.0748320 D Symmetry 3D 4D Orbital Energy = -22.5118429 -2.0381643 CGTF#10 .9977443 .4106867 CGTF#11 .0059664 -1.0789447 ========================================================================================== IODINE K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10)5P(5), 2P (84333/8433/75) Nuclear Charge = 53.00 Symmetry Species S P D Number of CGTFs 5 4 2 Number of Closed Shells 5 3 2 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 5 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -6.66666666666667D-02 K112 = 5.33333333333333D-03 ### Total Energy = -6917.9188486650 Virial Ratio = -2.0000000440 Kinetic Energy = 6917.9185439799 Potential Energy = -13835.8373926449 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 1293112.5831369 193835.7400939 44113.1929729 12486.7899187 4066.7520481 Expnt.= 1462.1104362 571.0573308 228.4197164 Coeff.= .0002328 .0018054 .0093952 .0382839 .1254525 Coeff.= .3001584 .4342721 .2346712 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1442.5919806 448.4081666 75.2596852 32.5499033 Coeff.= -.0259039 -.1262277 .5765241 .5164530 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 54.1618573 10.1695868 4.6941500 Coeff.= -.2798159 .8543745 .3037597 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 8.7931294 2.1052505 .9901506 Coeff.= -.3534553 .8242359 .3911904 CGTF# 5: Type = 1s Primitives = 3 Expnt.= 1.5000511 .2744530 .1081667 Coeff.= -.2562426 .7603808 .3940218 CGTF# 6: Type = 2p Primitives = 8 Expnt.= 24309.1922905 5759.4123807 1868.6322870 712.3594679 300.6027808 Expnt.= 135.1673260 64.1215194 29.7668589 Coeff.= .0003272 .0028657 .0158525 .0639025 .1880494 Coeff.= .3600033 .3863981 .1580689 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 144.7195756 24.6082912 11.8733687 5.5363341 Coeff.= -.0228231 .2975238 .5516642 .2310042 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 3.4538236 1.6093447 .7283705 Coeff.= .4533042 .5017332 .1158661 CGTF# 9: Type = 2p Primitives = 3 Expnt.= .4160400 .1728231 .0696114 Coeff.= .3877997 .5163892 .2008455 CGTF#10: Type = 3d Primitives = 7 Expnt.= 1075.9894867 324.2776466 125.1509401 54.1686547 24.8282040 Expnt.= 11.6430457 5.2507017 Coeff.= .0017242 .0152993 .0732451 .2179099 .3908284 Coeff.= .3890330 .1379714 CGTF#11: Type = 3d Primitives = 5 Expnt.= 10.2273268 4.7119297 2.2566142 1.0478190 .4349341 Coeff.= .0636495 .2827471 .4406692 .3215602 .0768358 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -1177.1733943 -180.9430684 -37.9318896 -7.2432551 -.8208624 CGTF# 1 .9976458 .3382414 .1502039 .0678835 -.0228784 CGTF# 2 .0074704 -1.0438258 -.5649370 -.2648354 .0909597 CGTF# 3 -.0014373 -.0220306 1.1233984 .6984388 -.2475783 CGTF# 4 .0005029 .0034783 .0062062 -1.1737545 .5481587 CGTF# 5 -.0001317 -.0007373 -.0001883 -.0056971 -1.1030913 P Symmetry 2P 3P 4P 5P Orbital Energy = -169.6597830 -33.1214899 -5.4727382 -.4030209 CGTF# 6 -.9961064 .4892462 -.2140319 -.0632539 CGTF# 7 -.0090640 -1.1043448 .7127058 .2249555 CGTF# 8 .0010086 -.0107952 -1.1859499 -.5024263 CGTF# 9 -.0001680 .0006893 -.0039005 1.0864173 D Symmetry 3D 4D Orbital Energy = -24.2852221 -2.4011140 CGTF#10 .9975968 .4233474 CGTF#11 .0061936 -1.0836900 ======================================================================================== XENON K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10)5P(6), 1S (84333/8433/75) Nuclear Charge = 54.00 Symmetry Species S P D Number of CGTFs 5 4 2 Number of Closed Shells 5 4 2 Number of Open Shells 0 0 0 Open Shell Occupation Numbers 0 0 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 ### Total Energy = -7232.0738120214 Virial Ratio = -1.9999999281 Kinetic Energy = 7232.0743322597 Potential Energy = -14464.1481442811 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Expnt.= 1344326.6832116 201507.1008878 45858.7053476 12981.1575840 4227.9045426 Expnt.= 1520.1921535 593.8396414 237.5753929 Coeff.= .0002324 .0018025 .0093802 .0382240 .1252816 Coeff.= .2998361 .4342678 .2351896 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1497.9352635 465.7314293 78.3695711 33.9578348 Coeff.= -.0259588 -.1264516 .5755322 .5175093 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 56.4417433 10.6460900 4.9148658 Coeff.= -.2813893 .8575807 .3016478 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 9.2608988 2.2345374 1.0612371 Coeff.= -.3588760 .8358872 .3829884 CGTF# 5: Type = 1s Primitives = 3 Expnt.= 1.6311441 .3102075 .1230902 Coeff.= -.2719783 .7705189 .3930495 CGTF# 6: Type = 2p Primitives = 8 Expnt.= 25131.0406692 5952.1828772 1930.3884643 735.8093139 310.6846593 Expnt.= 139.8850103 66.5420182 30.9974741 Coeff.= .0003304 .0028956 .0160269 .0645710 .1894240 Coeff.= .3606671 .3843272 .1569691 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 150.7489997 25.7314895 12.4771226 5.8404177 Coeff.= -.0229325 .2975729 .5507042 .2312793 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 3.6790843 1.7349282 .7915435 Coeff.= .4538848 .5012996 .1135527 CGTF# 9: Type = 2p Primitives = 3 Expnt.= .4719343 .1973926 .0797540 Coeff.= .3980824 .5119558 .1933375 CGTF#10: Type = 3d Primitives = 7 Expnt.= 1135.7586343 342.3728591 132.2180755 57.2877209 26.3033105 Expnt.= 12.3663573 5.5987359 Coeff.= .0016884 .0150231 .0722569 .2161713 .3900666 Coeff.= .3901728 .1390485 CGTF#11: Type = 3d Primitives = 5 Expnt.= 10.8624928 5.0581263 2.4472322 1.1490258 .4800766 Coeff.= .0647734 .2844753 .4432230 .3155983 .0714701 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -1224.3844203 -189.3337981 -40.1730398 -7.8551732 -.9441535 CGTF# 1 .9976278 .3386888 .1509995 .0690043 -.0241042 CGTF# 2 .0075199 -1.0438353 -.5675330 -.2693507 .0954039 CGTF# 3 -.0014592 -.0222441 1.1245381 .7092393 -.2620112 CGTF# 4 .0005187 .0035671 .0059745 -1.1785289 .5706510 CGTF# 5 -.0001393 -.0007714 -.0001927 -.0060242 -1.1103529 P Symmetry 2P 3P 4P 5P Orbital Energy = -177.7819007 -35.2208547 -6.0077308 -.4571256 CGTF# 6 .9961045 .4918420 .2183185 -.0672544 CGTF# 7 .0090356 -1.1053112 -.7272520 .2402357 CGTF# 8 -.0010196 -.0110036 1.1933498 -.5355398 CGTF# 9 .0001727 .0006749 .0023311 1.0975545 D Symmetry 3D 4D Orbital Energy = -26.1184375 -2.7778228 CGTF#10 .9974655 .4350483 CGTF#11 .0063827 -1.0881929