! ! BASIS="6-311G" !Elements References !-------- ---------- !H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, ! J. Chem. Phys. 72, 650 (1980) !Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). !K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, ! J. Chem. Phys. 107, 5016 (1997). !Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, ! R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). !I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. ! 103, 1878 (1995) ! # HYDROGEN (5s) -> [3s] S H 0.02549380 33.86500000 0.19037300 5.09479000 0.85216100 1.15879000 S H 1.00000000 0.32584000 S H 1.00000000 0.10274100 # HELIUM (5s) -> [3s] S HE 0.02874520 98.12430000 0.20806100 14.76890000 0.83763500 3.31883000 S HE 1.00000000 0.87404700 S HE 1.00000000 0.24456400 # LITHIUM (11s,5p) -> [4s,3p] S LI 0.00228704 900.46000000 0.01763500 134.43300000 0.08734340 30.43650000 0.28097700 8.62639000 0.65874100 2.48332000 0.11871200 0.30317900 L LI 0.09332930 4.86890000 0.03276610 0.94304500 0.85692400 0.15979200 -0.00279827 0.24322700 0.88566700 L LI 1.00000000 0.06350700 1.00000000 L LI 1.00000000 0.02436830 1.00000000 # BERYLLIUM (11s,5p) -> [4s,3p] S BE 0.00228574 1682.80000000 0.01759380 251.71500000 0.08633150 57.41160000 0.28183500 16.51710000 0.64059400 4.85364000 0.14446700 0.62686300 L BE 0.10862100 8.30938000 0.03613440 0.92730100 1.74075000 0.21695800 -0.00297169 0.48581600 0.84183900 L BE 1.00000000 0.16361300 1.00000000 L BE 1.00000000 0.05672850 1.00000000 # BORON (11s,5p) -> [4s,3p] S B 0.00215375 2858.89000000 0.01658230 428.14000000 0.08218700 97.52820000 0.27661800 27.96930000 0.62931600 8.21577000 0.17377000 1.11278000 L B 0.11744300 13.24150000 0.04181000 0.91800200 3.00166000 0.23657500 -0.00265105 0.91285600 0.81621400 L B 1.00000000 0.31545400 1.00000000 L B 1.00000000 0.09885630 1.00000000 # CARBON (11s,5p) -> [4s,3p] S C 0.00196665 4563.24000000 0.01523060 682.02400000 0.07612690 154.97300000 0.26080100 44.45530000 0.61646200 13.02900000 0.22100600 1.82773000 L C 0.11466000 20.96420000 0.04024870 0.91999900 4.80331000 0.23759400 -0.00303068 1.45933000 0.81585400 L C 1.00000000 0.48345600 1.00000000 L C 1.00000000 0.14558500 1.00000000 # NITROGEN (11s,5p) -> [4s,3p] S N 0.00196979 6293.48000000 0.01496130 949.04400000 0.07350060 218.77600000 0.24893700 63.69160000 0.60246000 18.82820000 0.25620200 2.72023000 L N 0.11190600 30.63310000 0.03831190 0.92166600 7.02614000 0.23740300 -0.00256919 2.11205000 0.81759200 L N 1.00000000 0.68400900 1.00000000 L N 1.00000000 0.20087800 1.00000000 # OXYGEN (11s,5p) -> [4s,3p] S O 0.00189515 8588.50000000 0.01438590 1297.23000000 0.07073200 299.29600000 0.24000100 87.37710000 0.59479700 25.67890000 0.28080200 3.74004000 L O 0.11388900 42.11750000 0.03651140 0.92081100 9.62837000 0.23715300 -0.00327447 2.85332000 0.81970200 L O 1.00000000 0.90566100 1.00000000 L O 1.00000000 0.25561100 1.00000000 # FLUORINE (11s,5p) -> [4s,3p] S F 0.00180093 11427.10000000 0.01374190 1722.35000000 0.06813340 395.74600000 0.23332500 115.13900000 0.58908600 33.60260000 0.29950500 4.91901000 L F 0.11453600 55.44410000 0.03546090 0.92051200 12.63230000 0.23745100 -0.00337804 3.71756000 0.82045800 L F 1.00000000 1.16545000 1.00000000 L F 1.00000000 0.32189200 1.00000000 # NEON (11s,5p) -> [4s,3p] S NE 0.00183276 13995.70000000 0.01388270 2117.10000000 0.06806870 490.42500000 0.23132800 143.83300000 0.58589000 41.92650000 0.30588300 6.15684000 L NE 0.11914900 69.12110000 0.03565740 0.91737500 15.83500000 0.23947700 -0.00405839 4.67326000 0.81846100 L NE 1.00000000 1.45756000 1.00000000 L NE 1.00000000 0.39705700 1.00000000 # SODIUM (12s,9p) -> [6s,5p] S NA 0.00103200 36166.40000000 0.00807100 5372.58000000 0.04212900 1213.21000000 0.16978900 339.62300000 0.51462100 109.55300000 0.37981700 38.77730000 S NA 0.37476200 38.77730000 0.57576900 14.57590000 0.11293300 5.26993000 S NA 1.00000000 1.82777000 S NA 1.00000000 0.61994800 S NA 1.00000000 0.05724000 S NA 1.00000000 0.02404800 P NA 0.01148500 144.64500000 0.08238300 33.90740000 0.31965800 10.62850000 0.70129500 3.82389000 P NA 0.63850600 1.44429000 0.42536500 0.55262100 P NA 1.00000000 0.18872000 P NA 1.00000000 0.04650100 P NA 1.00000000 0.01628500 # MAGNESIUM (12s,9p) -> [6s,5p] S MG 0.00091800 43866.50000000 0.00704700 6605.37000000 0.03594100 1513.26000000 0.14146100 432.31700000 0.42676400 142.14900000 0.49797500 51.39830000 S MG 0.25135500 51.39830000 0.61867100 19.91960000 0.18841700 8.02474000 S MG 1.00000000 2.50817000 S MG 1.00000000 0.87153100 S MG 1.00000000 0.10818800 S MG 1.00000000 0.04013000 P MG 0.01018800 193.85400000 0.07536000 45.44200000 0.30741900 14.18640000 0.71757500 5.05751000 P MG 0.66733900 1.88861000 0.39464900 0.72265200 P MG 1.00000000 0.23641700 P MG 1.00000000 0.09335800 P MG 1.00000000 0.03480900 # ALUMINUM (12s,9p) -> [6s,5p] S AL 0.00083900 54866.48900000 0.00652700 8211.76650000 0.03366600 1866.17610000 0.13290200 531.12934000 0.40126600 175.11797000 0.53133800 64.00550000 S AL 0.20230500 64.00550000 0.62479000 25.29250700 0.22743900 10.53491000 S AL 1.00000000 3.20671100 S AL 1.00000000 1.15255500 S AL 1.00000000 0.17667800 S AL 1.00000000 0.06523700 P AL 0.00944800 259.28362000 0.07097400 61.07687000 0.29563600 19.30323700 0.72821900 7.01088200 P AL 0.64446700 2.67386500 0.41741300 1.03659600 P AL 1.00000000 0.31681900 P AL 1.00000000 0.11425700 P AL 1.00000000 0.04139700 # SILICON (12s,9p) -> [6s,5p] S SI 0.00075700 69379.23000000 0.00593200 10354.94000000 0.03108800 2333.87960000 0.12496700 657.14295000 0.38689700 214.30113000 0.55488800 77.62916800 S SI 0.17788100 77.62916800 0.62776500 30.63080700 0.24762300 12.80129500 S SI 1.00000000 3.92686600 S SI 1.00000000 1.45234300 S SI 1.00000000 0.25623400 S SI 1.00000000 0.09427900 P SI 0.00886600 335.48319000 0.06829900 78.90036600 0.29095800 24.98815000 0.73211700 9.21971100 P SI 0.61987900 3.62114000 0.43914800 1.45131000 P SI 1.00000000 0.50497700 P SI 1.00000000 0.18631700 P SI 1.00000000 0.06543200 # PHOSPHORUS (12s,9p) -> [6s,5p] S P 0.00078100 77492.40000000 0.00606800 11605.80000000 0.03116000 2645.96000000 0.12343100 754.97600000 0.37820900 248.75500000 0.56326200 91.15650000 S P 0.16025500 91.15650000 0.62764700 36.22570000 0.26384900 15.21130000 S P 1.00000000 4.79417000 S P 1.00000000 1.80793000 S P 1.00000000 0.35681600 S P 1.00000000 0.11478300 P P 0.00920600 384.84300000 0.06987400 90.55210000 0.29247000 29.13390000 0.72810300 10.88620000 P P 0.62834900 4.35259000 0.42804400 1.77706000 P P 1.00000000 0.69700500 P P 1.00000000 0.25353200 P P 1.00000000 0.06849300 # SULFUR (12s,9p) -> [6s,5p] S S 0.00074300 93413.40000000 0.00579300 13961.70000000 0.02995400 3169.91000000 0.11902800 902.45600000 0.36843200 297.15800000 0.57729900 108.70200000 S S 0.14318600 108.70200000 0.62446500 43.15530000 0.28336600 18.10790000 S S 1.00000000 5.56009000 S S 1.00000000 2.13183000 S S 1.00000000 0.42040300 S S 1.00000000 0.13604500 P S 0.00830900 495.04000000 0.06402400 117.22100000 0.27761400 37.77490000 0.74507600 14.05840000 P S 0.61371200 5.56574000 0.44381800 2.26297000 P S 1.00000000 0.80799400 P S 1.00000000 0.27746000 P S 1.00000000 0.07714100 # CHLORINE (12s,9p) -> [6s,5p] S CL 0.00073800 105819.00000000 0.00571800 15872.00000000 0.02949500 3619.65000000 0.11728600 1030.80000000 0.36294900 339.90800000 0.58414900 124.53800000 S CL 0.13417700 124.53800000 0.62425000 49.51350000 0.29175600 20.80560000 S CL 1.00000000 6.58346000 S CL 1.00000000 2.56468000 S CL 1.00000000 0.55976300 S CL 1.00000000 0.18327300 P CL 0.00239100 589.77600000 0.01850400 139.84900000 0.08137700 45.14130000 0.22155200 16.87330000 0.77256900 6.74110000 P CL -1.57224400 6.74110000 0.99238900 2.77152000 P CL 1.00000000 1.02387000 P CL 1.00000000 0.38136800 P CL 1.00000000 0.10943700 # ARGON (12s,9p) -> [6s,5p] S AR 0.00074700 118022.38000000 0.00579000 17683.54100000 0.02991900 4027.76570000 0.11920600 1145.39770000 0.36902800 377.16375000 0.57645900 138.15969000 S AR 0.14392700 138.15969000 0.62293800 54.98911700 0.28396400 23.17066700 S AR 1.00000000 7.37786000 S AR 1.00000000 2.92368800 S AR 1.00000000 0.65040500 S AR 1.00000000 0.23282500 P AR 0.00308200 663.06201000 0.02416500 157.09281000 0.10822300 50.23110000 0.29419200 18.63534500 0.68786200 7.44653700 P AR -0.12144820 7.44653700 0.16323700 3.09569800 P AR 1.00000000 1.10646300 P AR 1.00000000 0.41560100 P AR 1.00000000 0.14544900 # POTASSIUM (14s,11p,3d) -> [8s,7p,1d] S K 0.00022775 182594.00000000 0.00176640 27369.00000000 0.00919497 6229.17000000 0.03745510 1764.58000000 0.12204500 577.05100000 0.29899000 210.24900000 S K 0.40514700 82.61780000 0.29253200 33.23320000 S K 1.00000000 8.10649000 S K 1.00000000 3.33403000 S K 1.00000000 0.84554400 S K 1.00000000 0.32821600 S K 1.00000000 0.03640350 S K 1.00000000 0.01764630 P K 0.00218429 891.05400000 0.01758910 211.01600000 0.08177750 67.67140000 P K 0.24565600 25.27150000 0.43398400 10.13900000 0.36237700 4.20186000 P K 1.00000000 1.62507000 P K 1.00000000 0.64377000 P K 1.00000000 0.24613000 P K 1.00000000 0.04544000 P K 1.00000000 0.01616000 D K 0.03160160 13.37000000 0.15687900 3.42100000 0.39058200 1.06300000 # CALCIUM (14s,11p,3d) -> [8s,7p,1d] S CA 0.00022296 202699.00000000 0.00172932 30382.50000000 0.00900226 6915.08000000 0.03666990 1959.02000000 0.11941000 640.93600000 0.29182500 233.97700000 S CA 0.40441500 92.28920000 0.29631300 37.25450000 S CA 1.00000000 9.13198000 S CA 1.00000000 3.81779000 S CA 1.00000000 1.04935000 S CA 1.00000000 0.42866000 S CA 1.00000000 0.06282260 S CA 1.00000000 0.02601620 P CA 0.00205986 1019.76000000 0.01665010 241.59600000 0.07776460 77.63700000 P CA 0.24180600 29.11540000 0.43257800 11.76260000 0.36732500 4.92289000 P CA 1.00000000 1.90645000 P CA 1.00000000 0.73690000 P CA 1.00000000 0.27642000 P CA 1.00000000 0.06027000 P CA 1.00000000 0.01791000 D CA 0.03689470 15.08000000 0.17782000 3.92600000 0.42551300 1.23300000 # GALLIUM (14s,12p,5d) -> [8s,7p,2d] S GA 0.00083805 333800.00000000 0.00624660 50100.00000000 0.03202800 11510.00000000 0.12709000 3292.00000000 0.39092000 1089.00000000 0.54643000 401.00000000 S GA 0.18078000 401.00000000 0.62239000 159.30000000 0.24953000 67.59000000 S GA 1.00000000 24.89000000 S GA 1.00000000 10.68000000 S GA 1.00000000 3.38600000 S GA 1.00000000 1.33100000 S GA 1.00000000 0.18530000 S GA 1.00000000 0.06621000 P GA 0.02256500 2181.00000000 0.18363000 515.40000000 0.85984000 164.80000000 P GA 0.34345000 61.40000000 0.50561000 24.98000000 0.26224000 10.44000000 P GA 0.06413000 10.44000000 0.37884000 5.58900000 0.61669000 2.51700000 P GA 1.00000000 1.05300000 P GA 1.00000000 0.29150000 P GA 1.00000000 0.12100000 P GA 1.00000000 0.03990000 D GA 0.03095700 67.14000000 0.17480000 18.94000000 0.44346000 6.42600000 0.56702000 2.19000000 D GA 1.00000000 0.67250000 # GERMANIUM (14s,12p,5d) -> [8s,7p,2d] S GE 0.00083898 357500.00000000 0.00626350 53670.00000000 0.03203600 12300.00000000 0.12751000 3512.00000000 0.39165000 1161.00000000 0.54528000 428.00000000 S GE 0.18160000 428.00000000 0.62248000 170.00000000 0.24872000 72.06000000 S GE 1.00000000 26.69000000 S GE 1.00000000 11.50000000 S GE 1.00000000 3.74200000 S GE 1.00000000 1.49900000 S GE 1.00000000 0.22920000 S GE 1.00000000 0.08675000 P GE 0.02251400 2345.00000000 0.18335000 554.20000000 0.86003000 177.30000000 P GE 0.34306000 66.13000000 0.50652000 26.90000000 0.26141000 11.26000000 P GE 0.06724600 11.26000000 0.37238000 6.11600000 0.61763000 2.81900000 P GE 1.00000000 1.21100000 P GE 1.00000000 0.35680000 P GE 1.00000000 0.16210000 P GE 1.00000000 0.06084000 D GE 0.03039000 74.84000000 0.17319000 21.23000000 0.44090000 7.29700000 0.56532000 2.54900000 D GE 1.00000000 0.81650000 # ARSENIC (14s,12p,5d) -> [8s,7p,2d] S AS 0.00083327 381200.00000000 0.00621980 57240.00000000 0.03203000 13110.00000000 0.12729000 3743.00000000 0.39132000 1238.00000000 0.54581000 456.30000000 S AS 0.18097000 456.30000000 0.62180000 181.40000000 0.24988000 77.07000000 S AS 1.00000000 28.57000000 S AS 1.00000000 12.36000000 S AS 1.00000000 4.11700000 S AS 1.00000000 1.67800000 S AS 1.00000000 0.27610000 S AS 1.00000000 0.11050000 P AS 0.02227100 2528.00000000 0.18199000 597.30000000 0.86133000 190.70000000 P AS 0.34338000 70.96000000 0.50598000 28.89000000 0.26128000 12.13000000 P AS 0.06853600 12.13000000 0.38282000 6.53300000 0.60599000 3.02800000 P AS 1.00000000 1.34400000 P AS 1.00000000 0.58230000 P AS 1.00000000 0.25580000 P AS 1.00000000 0.08651000 D AS 0.02798900 86.05000000 0.16502000 24.49000000 0.43736000 8.44200000 0.57255000 2.98100000 D AS 1.00000000 0.97900000 # SELENIUM (14s,12p,5d) -> [8s,7p,2d] S SE 0.00083100 405400.00000000 0.00623310 60850.00000000 0.03207100 13910.00000000 0.12636000 3989.00000000 0.38899000 1324.00000000 0.54888000 487.00000000 S SE 0.17963000 487.00000000 0.62227000 193.20000000 0.25067000 82.19000000 S SE 1.00000000 30.52000000 S SE 1.00000000 13.25000000 S SE 1.00000000 4.51000000 S SE 1.00000000 1.86700000 S SE 1.00000000 0.31900000 S SE 1.00000000 0.11200000 P SE 0.02214600 2706.00000000 0.18180000 638.60000000 0.86155000 203.80000000 P SE 0.34243000 75.96000000 0.50541000 31.02000000 0.26237000 13.05000000 P SE 0.07016300 13.05000000 0.38419000 6.98600000 0.60368000 3.23400000 P SE 1.00000000 1.47500000 P SE 1.00000000 0.72750000 P SE 1.00000000 0.28690000 P SE 1.00000000 0.09679000 D SE 0.02559600 99.01000000 0.15459000 28.41000000 0.42878000 9.86300000 0.58620000 3.51400000 D SE 1.00000000 1.17100000 # BROMINE (14s,12p,5d) -> [8s,7p,2d] S BR 0.00081300 439700.00000000 0.00628500 66030.00000000 0.03192000 15140.00000000 0.12880000 4317.00000000 0.39460000 1414.00000000 0.54130000 523.90000000 S BR 0.18310000 523.90000000 0.61760000 207.70000000 0.25380000 86.54000000 S BR 1.00000000 30.52000000 S BR 1.00000000 12.98000000 S BR 1.00000000 4.41200000 S BR 1.00000000 1.86200000 S BR 1.00000000 0.39320000 S BR 1.00000000 0.14000000 P BR 0.02226000 2957.00000000 0.18020000 700.30000000 0.86240000 224.60000000 P BR 0.34400000 82.59000000 0.50710000 33.19000000 0.25900000 14.20000000 P BR 0.07965000 14.20000000 0.37340000 7.43800000 0.60490000 3.52600000 P BR 1.00000000 1.59500000 P BR 1.00000000 0.84620000 P BR 1.00000000 0.31860000 P BR 1.00000000 0.10960000 D BR 0.01831000 134.80000000 0.13500000 36.39000000 0.42610000 12.16000000 0.60430000 4.34100000 D BR 1.00000000 1.53500000 # KRYPTON (14s,12p,5d) -> [8s,7p,2d] S KR 0.00081110 456200.00000000 0.00625520 68460.00000000 0.03202200 15650.00000000 0.12546000 4500.00000000 0.38666000 1497.00000000 0.55188000 550.50000000 S KR 0.17711000 550.50000000 0.62248000 218.20000000 0.25279000 92.97000000 S KR 1.00000000 34.59000000 S KR 1.00000000 15.12000000 S KR 1.00000000 5.34600000 S KR 1.00000000 2.27300000 S KR 1.00000000 0.48410000 S KR 1.00000000 0.18490000 P KR 0.02199800 3074.00000000 0.18102000 725.70000000 0.86223000 231.50000000 P KR 0.34155000 86.45000000 0.50255000 35.55000000 0.26453000 15.14000000 P KR 0.07167000 15.14000000 0.39708000 8.03100000 0.58762000 3.79900000 P KR 1.00000000 1.84900000 P KR 1.00000000 0.86760000 P KR 1.00000000 0.33290000 P KR 1.00000000 0.11990000 D KR 0.02337700 122.50000000 0.14610000 35.37000000 0.42230000 12.39000000 0.59452000 4.49600000 D KR 1.00000000 1.54600000 # IODINE (15s,12p,6d) -> [10s,9p,4d] S I 0.00089000 444750.00000000 0.00694000 66127.00000000 0.03609000 14815.00000000 0.13568000 4144.90000000 0.33878000 1361.20000000 S I 0.43659000 508.44000000 0.18375000 209.59000000 S I 1.00000000 81.95900000 S I 1.00000000 36.80500000 S I 1.00000000 13.49500000 S I 1.00000000 6.88590000 S I 1.00000000 2.55200000 S I 1.00000000 1.20880000 S I 1.00000000 0.27340000 S I 1.00000000 0.10090000 P I 0.01221000 2953.60000000 0.08587000 712.61000000 0.29493000 236.71000000 0.47849000 92.63100000 P I 1.00000000 39.73200000 P I 1.00000000 17.27300000 P I 1.00000000 7.95700000 P I 1.00000000 3.15290000 P I 1.00000000 1.33280000 P I 1.00000000 0.49470000 P I 1.00000000 0.21600000 P I 1.00000000 0.08293000 D I 0.03144000 261.95000000 0.19028000 76.73400000 0.47247000 27.55100000 D I 1.00000000 10.60600000 D I 1.00000000 3.42170000 D I 1.00000000 1.13700000